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 2e84_1_A DATA FIRST_RESID 32 DATA SEQUENCE KPLPGSTGEQ RADLVEIGVM AKFGNLELPK VTFPHDRHSE AVAKVAAPGK DATA SEQUENCE ECATCHKNDD KGKMSLKFMR LEDTTAADLK NIYHANCIGC HTEQAKAGKK DATA SEQUENCE TGPQDGECRS CHNPKPMASS WKQIGLDKSL HFRHVAAKAI APVNDPQKNC DATA SEQUENCE GACHHVYDEA AKKLSWVKNK EDSCRACHGD ARVEKKPSLR EAAHTQCITC DATA SEQUENCE HRSVAAAPAK ADSGPVSCAG CHDPAMQAKF KVVRDVPRLE RGQPDAAMVL DATA SEQUENCE PVVGPGAKXX XKGMKGAMKP VAFNHKVHEA ASNTCRACHH VKIDNCTTCH DATA SEQUENCE TLEGVKDGNF VQIEKAMHQP DSMKSCVGCH NQKVQAPACA GCHGFMKTGA DATA SEQUENCE KPQPEAACGV CHADPVGMDA KTVADGGLLK ATKEQRADVA AATLAARRTT DATA SEQUENCE KGTLPADDIP EFVTIGVLSD KYEPSKLPHR KIVNTLMAAI GDDKLAGTFH DATA SEQUENCE TDKATVCAGC HHNSPASKTP PKCASCHGQX XXXXXXDRPG LKAAYHQQCM DATA SEQUENCE GCHNRMKLEX PADTACAECH KERA 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.604 176.600 0.006 0.000 0.988 32 K CA 0.000 56.291 56.287 0.007 0.000 0.838 32 K CB 0.000 32.504 32.500 0.006 0.000 1.064 33 P HA 0.226 nan 4.420 nan 0.000 0.271 33 P C 0.219 177.522 177.300 0.005 0.000 1.216 33 P CA -0.477 62.626 63.100 0.006 0.000 0.771 33 P CB 0.508 32.212 31.700 0.006 0.000 0.864 34 L N 4.124 125.350 121.223 0.004 0.000 2.628 34 L HA -0.106 4.234 4.340 -0.000 0.000 0.292 34 L C -0.931 175.941 176.870 0.003 0.000 1.250 34 L CA -0.951 53.891 54.840 0.003 0.000 0.892 34 L CB -0.385 41.676 42.059 0.003 0.000 1.138 34 L HN 0.318 nan 8.230 nan 0.000 0.502 35 P HA -0.143 nan 4.420 nan 0.000 0.222 35 P C 1.168 178.469 177.300 0.002 0.000 1.142 35 P CA 1.239 64.340 63.100 0.002 0.000 0.788 35 P CB 0.201 31.902 31.700 0.001 0.000 0.767 36 G N -2.092 106.710 108.800 0.002 0.000 3.088 36 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 36 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 36 G C 0.736 175.637 174.900 0.002 0.000 1.159 36 G CA 0.130 45.231 45.100 0.001 0.000 0.760 36 G HN 0.161 nan 8.290 nan 0.000 0.550 37 S N -0.121 115.581 115.700 0.003 0.000 2.740 37 S HA 0.191 4.661 4.470 -0.000 0.000 0.244 37 S C 1.212 175.815 174.600 0.005 0.000 1.101 37 S CA -0.403 57.799 58.200 0.003 0.000 1.123 37 S CB 0.684 63.886 63.200 0.003 0.000 1.012 37 S HN 0.206 nan 8.310 nan 0.000 0.491 38 T N 1.059 115.617 114.554 0.005 0.000 3.022 38 T HA 0.441 4.791 4.350 -0.000 0.000 0.250 38 T C 0.965 175.670 174.700 0.009 0.000 1.060 38 T CA 0.434 62.538 62.100 0.008 0.000 1.013 38 T CB 0.306 69.178 68.868 0.008 0.000 0.982 38 T HN 0.702 nan 8.240 nan 0.000 0.508 39 G N 2.042 110.846 108.800 0.007 0.000 2.712 39 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 39 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 39 G C -0.645 174.260 174.900 0.009 0.000 1.321 39 G CA -0.785 44.320 45.100 0.007 0.000 0.813 39 G HN 0.482 nan 8.290 nan 0.000 0.599 40 E N 0.141 120.346 120.200 0.008 0.000 2.354 40 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 40 E C 0.381 176.991 176.600 0.016 0.000 1.036 40 E CA -0.131 56.275 56.400 0.009 0.000 0.876 40 E CB 0.423 30.126 29.700 0.005 0.000 1.009 40 E HN 0.524 nan 8.360 nan 0.000 0.416 41 Q N 2.969 122.783 119.800 0.022 0.000 2.394 41 Q HA 0.521 4.861 4.340 -0.000 0.000 0.273 41 Q C -0.861 175.165 176.000 0.044 0.000 1.089 41 Q CA -0.875 54.949 55.803 0.035 0.000 0.812 41 Q CB 2.531 31.294 28.738 0.040 0.000 1.353 41 Q HN 0.435 nan 8.270 nan 0.000 0.438 42 R N 0.085 120.622 120.500 0.060 0.000 2.854 42 R HA 0.651 4.991 4.340 -0.000 0.000 0.271 42 R C -0.533 175.843 176.300 0.126 0.000 0.994 42 R CA -0.639 55.507 56.100 0.077 0.000 0.945 42 R CB 1.544 31.882 30.300 0.063 0.000 1.194 42 R HN 0.706 nan 8.270 nan 0.000 0.476 43 A N 0.565 123.475 122.820 0.150 0.000 2.577 43 A HA 0.058 4.378 4.320 -0.000 0.000 0.280 43 A C 0.377 178.130 177.584 0.282 0.000 1.331 43 A CA 0.187 52.372 52.037 0.246 0.000 0.935 43 A CB -0.169 18.937 19.000 0.176 0.000 1.082 43 A HN 0.657 nan 8.150 nan 0.000 0.525 44 D N -0.693 119.825 120.400 0.196 0.000 2.449 44 D HA 0.154 4.794 4.640 -0.000 0.000 0.210 44 D C 0.225 176.626 176.300 0.169 0.000 1.094 44 D CA 0.202 54.308 54.000 0.178 0.000 0.846 44 D CB 0.142 41.014 40.800 0.120 0.000 1.003 44 D HN 0.397 nan 8.370 nan 0.000 0.504 45 L N 1.454 122.756 121.223 0.132 0.000 2.281 45 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 45 L C -0.220 176.705 176.870 0.092 0.000 1.074 45 L CA -0.721 54.176 54.840 0.096 0.000 0.817 45 L CB 1.849 43.941 42.059 0.055 0.000 1.168 45 L HN -0.289 nan 8.230 nan 0.000 0.434 46 V N 3.028 123.040 119.914 0.164 0.000 2.370 46 V HA 0.166 4.286 4.120 -0.000 0.000 0.279 46 V C 0.238 176.378 176.094 0.078 0.000 1.029 46 V CA -0.549 61.835 62.300 0.141 0.000 0.870 46 V CB 1.590 33.576 31.823 0.272 0.000 0.984 46 V HN 0.746 nan 8.190 nan 0.000 0.451 47 E N 5.298 125.500 120.200 0.004 0.000 2.044 47 E HA 0.361 4.711 4.350 -0.000 0.000 0.282 47 E C -0.733 175.839 176.600 -0.047 0.000 1.031 47 E CA -0.439 55.947 56.400 -0.024 0.000 0.824 47 E CB 0.583 30.258 29.700 -0.042 0.000 1.076 47 E HN 0.641 nan 8.360 nan 0.000 0.395 48 I N 4.126 124.645 120.570 -0.086 0.000 2.322 48 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 48 I C 1.000 177.028 176.117 -0.148 0.000 1.060 48 I CA -0.050 61.155 61.300 -0.158 0.000 1.309 48 I CB 1.248 39.058 38.000 -0.317 0.000 1.415 48 I HN 0.710 nan 8.210 nan 0.000 0.492 49 G N 4.347 113.093 108.800 -0.091 0.000 4.765 49 G HA2 0.140 4.100 3.960 -0.000 0.000 0.276 49 G HA3 0.140 4.100 3.960 -0.000 0.000 0.276 49 G C 0.836 175.734 174.900 -0.003 0.000 0.986 49 G CA -0.091 44.981 45.100 -0.048 0.000 0.755 49 G HN 0.441 nan 8.290 nan 0.000 0.391 50 V N 1.218 121.133 119.914 0.002 0.000 2.546 50 V HA -0.241 3.878 4.120 -0.000 0.000 0.254 50 V C 2.855 179.053 176.094 0.173 0.000 1.076 50 V CA 1.508 63.865 62.300 0.095 0.000 1.087 50 V CB -0.435 31.475 31.823 0.146 0.000 0.674 50 V HN 0.397 nan 8.190 nan 0.000 0.470 51 M N -0.109 119.559 119.600 0.114 0.000 2.279 51 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 51 M C 2.300 178.747 176.300 0.245 0.000 1.062 51 M CA 1.873 57.273 55.300 0.168 0.000 1.099 51 M CB -1.139 31.491 32.600 0.049 0.000 1.394 51 M HN 0.440 nan 8.290 nan 0.000 0.426 52 A N -0.210 122.695 122.820 0.141 0.000 2.225 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 52 A C 2.043 179.677 177.584 0.083 0.000 1.164 52 A CA 1.254 53.351 52.037 0.099 0.000 0.710 52 A CB -0.533 18.497 19.000 0.049 0.000 0.780 52 A HN 0.303 nan 8.150 nan 0.000 0.473 53 K N -1.198 119.277 120.400 0.125 0.000 2.525 53 K HA 0.088 4.408 4.320 -0.000 0.000 0.192 53 K C -0.243 176.125 176.600 -0.386 0.000 1.029 53 K CA 0.751 56.979 56.287 -0.098 0.000 1.029 53 K CB -0.406 32.035 32.500 -0.099 0.000 0.814 53 K HN 0.430 nan 8.250 nan 0.000 0.503 54 F N -1.325 118.632 119.950 0.011 0.000 2.817 54 F HA 0.424 4.951 4.527 -0.000 0.000 0.319 54 F C 0.697 176.502 175.800 0.009 0.000 1.136 54 F CA -0.004 58.003 58.000 0.011 0.000 1.177 54 F CB 1.387 40.396 39.000 0.016 0.000 1.088 54 F HN 0.047 nan 8.300 nan 0.000 0.520 55 G N 0.566 109.437 108.800 0.118 0.000 2.315 55 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.296 55 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.296 55 G C -1.543 173.393 174.900 0.060 0.000 1.289 55 G CA -1.219 43.926 45.100 0.075 0.000 0.996 55 G HN 0.129 nan 8.290 nan 0.000 0.487 56 N N -0.496 118.230 118.700 0.043 0.000 2.525 56 N HA 0.544 5.284 4.740 -0.000 0.000 0.271 56 N C 0.410 175.941 175.510 0.034 0.000 1.194 56 N CA -0.515 52.555 53.050 0.032 0.000 0.964 56 N CB 0.436 38.936 38.487 0.021 0.000 1.126 56 N HN 0.485 nan 8.380 nan 0.000 0.452 57 L N 2.578 123.818 121.223 0.028 0.000 2.312 57 L HA 0.199 4.539 4.340 -0.000 0.000 0.281 57 L C 1.154 178.028 176.870 0.007 0.000 1.070 57 L CA -0.308 54.547 54.840 0.025 0.000 0.805 57 L CB 1.376 43.454 42.059 0.032 0.000 1.174 57 L HN 0.748 nan 8.230 nan 0.000 0.434 58 E N 2.317 122.512 120.200 -0.009 0.000 2.158 58 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 58 E C -0.448 176.121 176.600 -0.052 0.000 0.982 58 E CA 0.818 57.200 56.400 -0.029 0.000 0.823 58 E CB 0.211 29.887 29.700 -0.039 0.000 0.766 58 E HN 0.334 nan 8.360 nan 0.000 0.468 59 L N -0.220 120.957 121.223 -0.077 0.000 2.283 59 L HA 0.382 4.721 4.340 -0.000 0.000 0.259 59 L C -2.406 174.488 176.870 0.041 0.000 1.027 59 L CA -2.421 52.358 54.840 -0.101 0.000 0.828 59 L CB 1.131 42.943 42.059 -0.412 0.000 1.380 59 L HN -0.252 nan 8.230 nan 0.000 0.425 60 P HA 0.081 nan 4.420 nan 0.000 0.269 60 P C -1.070 176.356 177.300 0.210 0.000 1.217 60 P CA -0.249 62.936 63.100 0.143 0.000 0.783 60 P CB 0.256 32.028 31.700 0.120 0.000 0.898 61 K N 0.585 121.034 120.400 0.081 0.000 2.382 61 K HA 0.188 4.508 4.320 -0.000 0.000 0.275 61 K C -0.359 176.209 176.600 -0.053 0.000 1.009 61 K CA -0.458 55.836 56.287 0.011 0.000 0.970 61 K CB 0.270 32.761 32.500 -0.014 0.000 0.934 61 K HN 0.168 nan 8.250 nan 0.000 0.479 62 V N 2.869 122.682 119.914 -0.169 0.000 2.461 62 V HA 0.041 4.161 4.120 -0.000 0.000 0.275 62 V C 0.206 176.248 176.094 -0.086 0.000 1.047 62 V CA -0.261 61.907 62.300 -0.220 0.000 0.955 62 V CB 1.331 32.932 31.823 -0.370 0.000 0.988 62 V HN 0.725 nan 8.190 nan 0.000 0.471 63 T N 6.655 121.192 114.554 -0.028 0.000 2.728 63 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 63 T C -0.612 174.148 174.700 0.101 0.000 0.940 63 T CA 0.103 62.222 62.100 0.031 0.000 1.013 63 T CB -0.010 68.868 68.868 0.016 0.000 0.912 63 T HN 0.459 nan 8.240 nan 0.000 0.484 64 F N 7.443 127.374 119.950 -0.033 0.000 2.403 64 F HA 0.434 4.961 4.527 0.000 0.000 0.355 64 F C -2.336 173.509 175.800 0.076 0.000 1.119 64 F CA -2.883 55.109 58.000 -0.014 0.000 1.007 64 F CB 1.800 40.727 39.000 -0.122 0.000 1.194 64 F HN 0.261 nan 8.300 nan 0.000 0.443 65 P HA 0.033 nan 4.420 nan 0.000 0.260 65 P C 0.395 177.547 177.300 -0.246 0.000 1.651 65 P CA 0.340 63.330 63.100 -0.184 0.000 1.139 65 P CB 0.127 31.747 31.700 -0.134 0.000 1.756 66 H N 3.563 122.547 119.070 -0.143 0.000 2.319 66 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 66 H C 0.637 176.020 175.328 0.092 0.000 1.092 66 H CA 1.940 58.018 56.048 0.050 0.000 1.302 66 H CB -0.011 29.921 29.762 0.283 0.000 1.373 66 H HN 0.221 nan 8.280 nan 0.000 0.497 67 D N 0.278 120.832 120.400 0.257 0.000 2.178 67 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 67 D C 2.528 178.859 176.300 0.052 0.000 0.980 67 D CA 0.635 54.748 54.000 0.189 0.000 0.842 67 D CB -0.182 40.706 40.800 0.147 0.000 0.948 67 D HN 0.406 nan 8.370 nan 0.000 0.472 68 R N -0.403 120.075 120.500 -0.036 0.000 2.081 68 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 68 R C 2.144 178.327 176.300 -0.196 0.000 1.131 68 R CA 1.074 57.088 56.100 -0.143 0.000 0.960 68 R CB -0.335 29.818 30.300 -0.245 0.000 0.856 68 R HN 0.385 nan 8.270 nan 0.000 0.436 69 H N -0.245 118.709 119.070 -0.193 0.000 2.363 69 H HA -0.050 4.506 4.556 0.000 0.000 0.301 69 H C 2.465 177.758 175.328 -0.058 0.000 1.074 69 H CA 1.936 57.900 56.048 -0.141 0.000 1.354 69 H CB 0.044 29.687 29.762 -0.199 0.000 1.397 69 H HN 0.226 nan 8.280 nan 0.000 0.516 70 S N 0.402 116.136 115.700 0.058 0.000 2.387 70 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 70 S C 1.848 176.493 174.600 0.076 0.000 1.026 70 S CA 1.094 59.345 58.200 0.085 0.000 0.972 70 S CB -0.043 63.245 63.200 0.146 0.000 0.814 70 S HN 0.459 nan 8.310 nan 0.000 0.477 71 E N 1.810 122.042 120.200 0.053 0.000 2.110 71 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 71 E C 2.370 178.981 176.600 0.017 0.000 0.988 71 E CA 0.996 57.416 56.400 0.034 0.000 0.804 71 E CB -0.392 29.319 29.700 0.018 0.000 0.745 71 E HN 0.715 nan 8.360 nan 0.000 0.458 72 A N 0.690 123.509 122.820 -0.002 0.000 1.969 72 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 72 A C 2.389 179.988 177.584 0.025 0.000 1.169 72 A CA 0.936 52.968 52.037 -0.008 0.000 0.635 72 A CB -0.273 18.698 19.000 -0.048 0.000 0.810 72 A HN 0.112 nan 8.150 nan 0.000 0.445 73 V N -0.467 119.477 119.914 0.050 0.000 2.446 73 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 73 V C 2.968 179.094 176.094 0.053 0.000 1.039 73 V CA 1.382 63.720 62.300 0.064 0.000 1.045 73 V CB -0.980 30.897 31.823 0.090 0.000 0.681 73 V HN 0.573 nan 8.190 nan 0.000 0.459 74 A N -0.049 122.803 122.820 0.054 0.000 2.093 74 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 74 A C 2.233 179.838 177.584 0.035 0.000 1.162 74 A CA 2.109 54.174 52.037 0.047 0.000 0.655 74 A CB -0.400 18.629 19.000 0.048 0.000 0.805 74 A HN 0.593 nan 8.150 nan 0.000 0.461 75 K N -0.581 119.837 120.400 0.030 0.000 2.005 75 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 75 K C 2.050 178.664 176.600 0.023 0.000 1.044 75 K CA 1.519 57.819 56.287 0.022 0.000 0.942 75 K CB -0.537 31.973 32.500 0.016 0.000 0.727 75 K HN 0.479 nan 8.250 nan 0.000 0.439 76 V N -0.055 119.875 119.914 0.027 0.000 2.358 76 V HA 0.011 4.131 4.120 -0.000 0.000 0.246 76 V C 1.164 177.274 176.094 0.028 0.000 1.047 76 V CA 0.877 63.193 62.300 0.027 0.000 1.035 76 V CB -1.098 30.744 31.823 0.032 0.000 0.658 76 V HN 0.165 nan 8.190 nan 0.000 0.452 77 A N 0.326 123.167 122.820 0.034 0.000 2.444 77 A HA 0.720 5.040 4.320 -0.000 0.000 0.273 77 A C 1.394 178.996 177.584 0.029 0.000 1.136 77 A CA 0.411 52.468 52.037 0.033 0.000 0.799 77 A CB 0.527 19.552 19.000 0.043 0.000 1.081 77 A HN 0.834 nan 8.150 nan 0.000 0.509 78 A N 4.605 127.439 122.820 0.024 0.000 1.871 78 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 78 A C -0.083 177.513 177.584 0.020 0.000 1.207 78 A CA 0.844 52.893 52.037 0.020 0.000 0.620 78 A CB -1.259 17.750 19.000 0.016 0.000 0.860 78 A HN 0.718 nan 8.150 nan 0.000 0.450 79 P HA 0.215 nan 4.420 nan 0.000 0.296 79 P C 0.733 178.048 177.300 0.025 0.000 1.295 79 P CA 0.328 63.440 63.100 0.020 0.000 0.754 79 P CB -0.209 31.501 31.700 0.017 0.000 1.311 80 G N -0.407 108.408 108.800 0.025 0.000 3.262 80 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.222 80 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.222 80 G C 0.947 175.870 174.900 0.038 0.000 1.269 80 G CA 0.013 45.132 45.100 0.031 0.000 1.032 80 G HN 0.329 nan 8.290 nan 0.000 0.502 81 K N 0.942 121.365 120.400 0.038 0.000 2.417 81 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 81 K C 2.345 178.979 176.600 0.057 0.000 1.023 81 K CA 0.110 56.421 56.287 0.041 0.000 1.122 81 K CB 0.211 32.730 32.500 0.031 0.000 0.850 81 K HN 0.454 nan 8.250 nan 0.000 0.521 82 E N -0.385 119.854 120.200 0.064 0.000 2.086 82 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 82 E C 1.229 177.896 176.600 0.111 0.000 1.012 82 E CA 1.839 58.288 56.400 0.082 0.000 0.812 82 E CB -0.869 28.881 29.700 0.084 0.000 0.743 82 E HN 0.306 nan 8.360 nan 0.000 0.453 83 C N 1.087 120.466 119.300 0.131 0.000 2.495 83 C HA 0.412 4.872 4.460 -0.000 0.000 0.275 83 C C 2.925 178.024 174.990 0.181 0.000 1.392 83 C CA 0.100 59.241 59.018 0.204 0.000 1.766 83 C CB -0.772 27.089 27.740 0.202 0.000 1.933 83 C HN 0.590 nan 8.230 nan 0.000 0.519 84 A N 1.342 124.226 122.820 0.107 0.000 1.969 84 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 84 A C 2.158 179.759 177.584 0.027 0.000 1.169 84 A CA 2.250 54.327 52.037 0.067 0.000 0.635 84 A CB -1.052 17.972 19.000 0.041 0.000 0.810 84 A HN 0.528 nan 8.150 nan 0.000 0.445 85 T N -1.129 113.447 114.554 0.036 0.000 2.721 85 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 85 T C 1.515 176.189 174.700 -0.044 0.000 1.038 85 T CA 1.857 63.964 62.100 0.012 0.000 1.145 85 T CB -0.449 68.450 68.868 0.052 0.000 0.858 85 T HN 0.612 nan 8.240 nan 0.000 0.459 86 C N -0.751 118.510 119.300 -0.064 0.000 3.580 86 C HA 0.295 4.755 4.460 -0.000 0.000 0.337 86 C C 0.440 175.150 174.990 -0.467 0.000 1.412 86 C CA -0.727 58.152 59.018 -0.232 0.000 1.797 86 C CB -0.126 27.589 27.740 -0.041 0.000 2.470 86 C HN 0.507 nan 8.230 nan 0.000 0.691 87 H N 1.434 120.498 119.070 -0.010 0.000 2.495 87 H HA 0.425 4.981 4.556 -0.000 0.000 0.348 87 H C -0.563 174.740 175.328 -0.041 0.000 1.113 87 H CA 0.065 56.103 56.048 -0.017 0.000 1.195 87 H CB 1.260 31.046 29.762 0.040 0.000 1.521 87 H HN 0.299 nan 8.280 nan 0.000 0.509 88 K N 1.825 122.255 120.400 0.050 0.000 2.106 88 K HA 0.295 4.615 4.320 -0.000 0.000 0.246 88 K C -0.080 176.538 176.600 0.031 0.000 0.987 88 K CA -0.946 55.345 56.287 0.007 0.000 0.904 88 K CB 1.083 33.557 32.500 -0.044 0.000 1.071 88 K HN 0.460 nan 8.250 nan 0.000 0.453 89 N N 1.751 120.458 118.700 0.013 0.000 2.466 89 N HA 0.090 4.830 4.740 -0.000 0.000 0.294 89 N C -0.688 174.823 175.510 0.002 0.000 1.129 89 N CA -0.463 52.594 53.050 0.011 0.000 0.931 89 N CB 0.882 39.374 38.487 0.009 0.000 1.193 89 N HN 0.600 nan 8.380 nan 0.000 0.500 90 D N -0.454 119.948 120.400 0.003 0.000 2.398 90 D HA 0.032 4.672 4.640 -0.000 0.000 0.264 90 D C 0.030 176.329 176.300 -0.002 0.000 1.263 90 D CA -0.088 53.911 54.000 -0.001 0.000 1.037 90 D CB 0.801 41.602 40.800 0.001 0.000 1.101 90 D HN 0.330 nan 8.370 nan 0.000 0.551 91 D N -0.726 119.673 120.400 -0.002 0.000 2.310 91 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 91 D C 1.434 177.733 176.300 -0.000 0.000 0.965 91 D CA 0.923 54.922 54.000 -0.002 0.000 0.879 91 D CB 0.168 40.967 40.800 -0.002 0.000 0.921 91 D HN 0.258 nan 8.370 nan 0.000 0.510 92 K N -0.326 120.074 120.400 0.000 0.000 2.137 92 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 92 K C 1.540 178.141 176.600 0.001 0.000 1.052 92 K CA 0.903 57.191 56.287 0.001 0.000 0.961 92 K CB 0.228 32.728 32.500 0.001 0.000 0.741 92 K HN 0.166 nan 8.250 nan 0.000 0.452 93 G N 0.611 109.412 108.800 0.002 0.000 2.229 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.189 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.189 93 G C -0.210 174.692 174.900 0.003 0.000 1.000 93 G CA -0.053 45.049 45.100 0.003 0.000 0.663 93 G HN 0.216 nan 8.290 nan 0.000 0.493 94 K N 1.842 122.243 120.400 0.001 0.000 2.395 94 K HA 0.397 4.717 4.320 -0.000 0.000 0.283 94 K C 1.031 177.631 176.600 0.001 0.000 1.068 94 K CA -0.463 55.822 56.287 -0.002 0.000 1.039 94 K CB 0.065 32.563 32.500 -0.004 0.000 0.924 94 K HN 0.342 nan 8.250 nan 0.000 0.468 95 M N 4.100 123.700 119.600 -0.001 0.000 2.260 95 M HA -0.062 4.418 4.480 -0.000 0.000 0.348 95 M C -0.090 176.207 176.300 -0.004 0.000 1.342 95 M CA 0.545 55.846 55.300 0.003 0.000 1.040 95 M CB 0.669 33.263 32.600 -0.010 0.000 1.810 95 M HN 0.736 nan 8.290 nan 0.000 0.453 96 S N 4.280 119.997 115.700 0.030 0.000 2.549 96 S HA 0.226 4.696 4.470 -0.000 0.000 0.279 96 S C 0.644 175.268 174.600 0.040 0.000 1.321 96 S CA -0.604 57.625 58.200 0.049 0.000 1.054 96 S CB 0.368 63.612 63.200 0.074 0.000 0.899 96 S HN 0.822 nan 8.310 nan 0.000 0.497 97 L N 3.732 124.971 121.223 0.026 0.000 2.629 97 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 97 L C 0.744 177.726 176.870 0.187 0.000 1.151 97 L CA 0.144 54.983 54.840 -0.003 0.000 0.924 97 L CB -0.347 41.724 42.059 0.020 0.000 1.137 97 L HN 0.528 nan 8.230 nan 0.000 0.457 98 K N 0.195 120.735 120.400 0.233 0.000 2.123 98 K HA 0.311 4.631 4.320 -0.000 0.000 0.248 98 K C -0.866 175.862 176.600 0.212 0.000 0.969 98 K CA -0.875 55.535 56.287 0.205 0.000 0.882 98 K CB 1.879 34.438 32.500 0.100 0.000 1.080 98 K HN -0.241 nan 8.250 nan 0.000 0.441 99 F N 3.422 123.322 119.950 -0.083 0.000 2.424 99 F HA 0.111 4.638 4.527 0.000 0.000 0.356 99 F C 0.357 175.966 175.800 -0.317 0.000 1.110 99 F CA -0.257 57.571 58.000 -0.286 0.000 1.161 99 F CB 0.334 39.140 39.000 -0.323 0.000 1.115 99 F HN 0.502 nan 8.300 nan 0.000 0.507 100 M N 5.617 124.649 119.600 -0.945 0.000 2.253 100 M HA -0.284 4.196 4.480 -0.000 0.000 0.199 100 M C -0.454 175.576 176.300 -0.450 0.000 0.342 100 M CA 1.221 56.031 55.300 -0.815 0.000 0.417 100 M CB -2.259 29.625 32.600 -1.194 0.000 1.338 100 M HN 0.790 nan 8.290 nan 0.000 0.920 101 R N -2.409 117.926 120.500 -0.275 0.000 2.765 101 R HA 0.615 4.955 4.340 -0.000 0.000 0.277 101 R C -0.373 175.881 176.300 -0.077 0.000 1.028 101 R CA -1.166 54.835 56.100 -0.165 0.000 0.860 101 R CB 0.676 30.878 30.300 -0.164 0.000 1.270 101 R HN 0.086 nan 8.270 nan 0.000 0.484 102 L N -0.383 120.810 121.223 -0.051 0.000 2.470 102 L HA 0.241 4.581 4.340 -0.000 0.000 0.219 102 L C 0.170 177.040 176.870 -0.000 0.000 1.071 102 L CA 0.511 55.341 54.840 -0.017 0.000 0.850 102 L CB 0.127 42.175 42.059 -0.018 0.000 1.040 102 L HN 0.772 nan 8.230 nan 0.000 0.475 103 E N -1.387 118.810 120.200 -0.005 0.000 2.366 103 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 103 E C -1.504 175.113 176.600 0.027 0.000 0.923 103 E CA -0.912 55.499 56.400 0.018 0.000 0.761 103 E CB 1.573 31.285 29.700 0.020 0.000 1.231 103 E HN -0.192 nan 8.360 nan 0.000 0.443 104 D N 1.726 122.166 120.400 0.067 0.000 2.414 104 D HA 0.142 4.782 4.640 -0.000 0.000 0.242 104 D C 0.324 176.703 176.300 0.132 0.000 1.129 104 D CA 0.760 54.828 54.000 0.113 0.000 0.885 104 D CB 1.704 42.625 40.800 0.201 0.000 1.198 104 D HN 0.698 nan 8.370 nan 0.000 0.437 105 T N -1.612 113.006 114.554 0.107 0.000 3.025 105 T HA 0.146 4.496 4.350 -0.000 0.000 0.142 105 T C 0.352 175.094 174.700 0.071 0.000 0.865 105 T CA -0.259 61.901 62.100 0.100 0.000 0.837 105 T CB -0.063 68.815 68.868 0.015 0.000 1.934 105 T HN 0.220 nan 8.240 nan 0.000 0.331 106 T N 1.848 116.332 114.554 -0.118 0.000 2.799 106 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 106 T C 1.478 175.834 174.700 -0.573 0.000 0.973 106 T CA -0.039 61.930 62.100 -0.220 0.000 1.035 106 T CB 1.360 70.168 68.868 -0.101 0.000 0.932 106 T HN 0.681 nan 8.240 nan 0.000 0.469 107 A N 2.711 124.997 122.820 -0.890 0.000 2.042 107 A HA -0.071 4.249 4.320 -0.000 0.000 0.222 107 A C 2.328 179.713 177.584 -0.331 0.000 1.167 107 A CA 2.034 53.594 52.037 -0.795 0.000 0.649 107 A CB -0.762 18.028 19.000 -0.350 0.000 0.809 107 A HN 0.921 nan 8.150 nan 0.000 0.457 108 A N -0.588 122.105 122.820 -0.212 0.000 1.943 108 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 108 A C 1.704 179.222 177.584 -0.110 0.000 1.181 108 A CA 1.354 53.324 52.037 -0.112 0.000 0.653 108 A CB -0.305 18.657 19.000 -0.063 0.000 0.833 108 A HN 0.397 nan 8.150 nan 0.000 0.451 109 D N -0.147 120.172 120.400 -0.135 0.000 2.178 109 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 109 D C 1.644 177.865 176.300 -0.131 0.000 0.980 109 D CA 0.852 54.782 54.000 -0.116 0.000 0.842 109 D CB -0.140 40.595 40.800 -0.108 0.000 0.948 109 D HN 0.278 nan 8.370 nan 0.000 0.472 110 L N 0.643 121.770 121.223 -0.161 0.000 2.095 110 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 110 L C 2.181 179.062 176.870 0.018 0.000 1.080 110 L CA 1.199 55.980 54.840 -0.097 0.000 0.759 110 L CB -0.479 41.532 42.059 -0.080 0.000 0.914 110 L HN -0.100 nan 8.230 nan 0.000 0.439 111 K N -0.466 119.908 120.400 -0.045 0.000 2.152 111 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 111 K C 1.929 178.449 176.600 -0.132 0.000 1.048 111 K CA 1.789 58.022 56.287 -0.091 0.000 0.933 111 K CB -0.020 32.440 32.500 -0.067 0.000 0.721 111 K HN 0.274 nan 8.250 nan 0.000 0.447 112 N N 0.426 119.092 118.700 -0.057 0.000 2.251 112 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 112 N C 1.621 177.107 175.510 -0.039 0.000 1.019 112 N CA 0.857 53.898 53.050 -0.016 0.000 0.862 112 N CB 0.024 38.502 38.487 -0.015 0.000 0.992 112 N HN 0.160 nan 8.380 nan 0.000 0.429 113 I N -0.180 120.322 120.570 -0.113 0.000 2.248 113 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 113 I C 1.371 177.392 176.117 -0.159 0.000 1.107 113 I CA 1.261 62.439 61.300 -0.204 0.000 1.373 113 I CB -0.314 37.477 38.000 -0.347 0.000 1.055 113 I HN 0.258 nan 8.210 nan 0.000 0.418 114 Y N -0.024 120.257 120.300 -0.031 0.000 2.114 114 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 114 Y C 2.717 178.634 175.900 0.028 0.000 1.119 114 Y CA 1.792 59.894 58.100 0.003 0.000 1.108 114 Y CB -0.708 37.655 38.460 -0.161 0.000 0.995 114 Y HN 0.125 nan 8.280 nan 0.000 0.491 115 H N -0.921 118.271 119.070 0.203 0.000 2.352 115 H HA -0.194 4.362 4.556 0.000 0.000 0.299 115 H C 2.265 177.635 175.328 0.070 0.000 1.097 115 H CA 0.689 56.806 56.048 0.116 0.000 1.311 115 H CB -0.161 29.657 29.762 0.095 0.000 1.377 115 H HN 0.416 nan 8.280 nan 0.000 0.504 116 A N 0.961 123.880 122.820 0.166 0.000 1.933 116 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 116 A C 2.066 179.682 177.584 0.052 0.000 1.175 116 A CA 1.693 53.779 52.037 0.081 0.000 0.628 116 A CB -0.126 18.892 19.000 0.030 0.000 0.814 116 A HN 0.435 nan 8.150 nan 0.000 0.444 117 N N -0.807 117.932 118.700 0.064 0.000 2.387 117 N HA -0.043 4.697 4.740 -0.000 0.000 0.176 117 N C 1.713 177.285 175.510 0.102 0.000 1.022 117 N CA 1.208 54.297 53.050 0.064 0.000 0.883 117 N CB -0.231 38.257 38.487 0.001 0.000 1.019 117 N HN 0.496 nan 8.380 nan 0.000 0.435 118 C N 1.111 120.476 119.300 0.110 0.000 2.508 118 C HA 0.085 4.545 4.460 -0.000 0.000 0.280 118 C C 2.770 177.573 174.990 -0.311 0.000 1.262 118 C CA 0.171 59.130 59.018 -0.099 0.000 1.706 118 C CB -1.020 26.713 27.740 -0.012 0.000 2.078 118 C HN 0.319 nan 8.230 nan 0.000 0.480 119 I N 1.674 122.212 120.570 -0.054 0.000 2.439 119 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 119 I C 2.690 178.819 176.117 0.021 0.000 1.139 119 I CA 1.444 62.753 61.300 0.016 0.000 1.438 119 I CB -0.994 37.057 38.000 0.085 0.000 1.085 119 I HN 0.445 nan 8.210 nan 0.000 0.427 120 G N 0.385 109.196 108.800 0.018 0.000 2.628 120 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.217 120 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.217 120 G C 1.903 176.821 174.900 0.030 0.000 1.240 120 G CA 1.264 46.379 45.100 0.025 0.000 0.792 120 G HN 0.522 nan 8.290 nan 0.000 0.593 121 C N 0.144 119.448 119.300 0.007 0.000 2.425 121 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 121 C C 2.595 177.668 174.990 0.138 0.000 1.280 121 C CA 1.419 60.469 59.018 0.054 0.000 1.744 121 C CB -1.478 26.300 27.740 0.063 0.000 1.989 121 C HN 0.619 nan 8.230 nan 0.000 0.491 122 H N -0.328 118.794 119.070 0.088 0.000 2.387 122 H HA -0.104 4.452 4.556 0.000 0.000 0.299 122 H C 2.408 177.765 175.328 0.048 0.000 1.090 122 H CA 1.742 57.831 56.048 0.069 0.000 1.332 122 H CB -0.068 29.739 29.762 0.075 0.000 1.386 122 H HN 0.478 nan 8.280 nan 0.000 0.516 123 T N 0.566 115.220 114.554 0.167 0.000 2.737 123 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 123 T C 1.956 176.701 174.700 0.075 0.000 1.038 123 T CA 1.607 63.767 62.100 0.100 0.000 1.144 123 T CB -0.165 68.746 68.868 0.072 0.000 0.866 123 T HN 0.644 nan 8.240 nan 0.000 0.434 124 E N 1.500 121.742 120.200 0.070 0.000 2.106 124 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 124 E C 2.142 178.773 176.600 0.053 0.000 0.984 124 E CA 1.032 57.463 56.400 0.052 0.000 0.806 124 E CB -0.335 29.392 29.700 0.045 0.000 0.750 124 E HN 0.497 nan 8.360 nan 0.000 0.458 125 Q N 0.408 120.251 119.800 0.072 0.000 2.119 125 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 125 Q C 2.335 178.360 176.000 0.042 0.000 0.972 125 Q CA 1.360 57.199 55.803 0.060 0.000 0.847 125 Q CB -0.144 28.642 28.738 0.081 0.000 0.903 125 Q HN 0.483 nan 8.270 nan 0.000 0.433 126 A N 1.562 124.411 122.820 0.047 0.000 1.930 126 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 126 A C 1.930 179.527 177.584 0.023 0.000 1.175 126 A CA 1.200 53.254 52.037 0.028 0.000 0.627 126 A CB -0.204 18.816 19.000 0.033 0.000 0.815 126 A HN 0.166 nan 8.150 nan 0.000 0.443 127 K N -0.199 120.217 120.400 0.028 0.000 2.057 127 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 127 K C 1.956 178.567 176.600 0.017 0.000 1.049 127 K CA 1.176 57.475 56.287 0.021 0.000 0.931 127 K CB -0.323 32.191 32.500 0.023 0.000 0.714 127 K HN 0.410 nan 8.250 nan 0.000 0.440 128 A N 0.602 123.434 122.820 0.020 0.000 2.239 128 A HA 0.106 4.426 4.320 -0.000 0.000 0.209 128 A C 1.373 178.964 177.584 0.012 0.000 1.171 128 A CA 0.966 53.012 52.037 0.016 0.000 0.768 128 A CB -0.680 18.332 19.000 0.020 0.000 0.790 128 A HN 0.487 nan 8.150 nan 0.000 0.478 129 G N -0.730 108.076 108.800 0.010 0.000 2.148 129 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 129 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 129 G C 0.151 175.051 174.900 0.000 0.000 0.981 129 G CA 0.627 45.730 45.100 0.004 0.000 0.670 129 G HN 0.625 nan 8.290 nan 0.000 0.528 130 K N 0.377 120.779 120.400 0.003 0.000 2.174 130 K HA 0.378 4.698 4.320 -0.000 0.000 0.275 130 K C 0.681 177.272 176.600 -0.016 0.000 1.015 130 K CA -0.666 55.619 56.287 -0.003 0.000 0.933 130 K CB 1.209 33.712 32.500 0.005 0.000 1.025 130 K HN 0.206 nan 8.250 nan 0.000 0.463 131 K N 1.942 122.324 120.400 -0.029 0.000 2.472 131 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 131 K C -0.331 176.228 176.600 -0.069 0.000 1.028 131 K CA 0.833 57.090 56.287 -0.050 0.000 1.045 131 K CB 0.501 32.968 32.500 -0.055 0.000 0.902 131 K HN 0.651 nan 8.250 nan 0.000 0.478 132 T N 1.657 116.150 114.554 -0.102 0.000 2.645 132 T HA 0.539 4.889 4.350 -0.000 0.000 0.300 132 T C -0.348 174.155 174.700 -0.329 0.000 1.210 132 T CA -0.191 61.815 62.100 -0.156 0.000 1.034 132 T CB 0.958 69.791 68.868 -0.059 0.000 1.537 132 T HN 0.699 nan 8.240 nan 0.000 0.492 133 G N 0.795 109.131 108.800 -0.774 0.000 2.543 133 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 133 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 133 G C -2.616 171.904 174.900 -0.632 0.000 1.310 133 G CA -1.232 43.220 45.100 -1.080 0.000 1.025 133 G HN 0.596 nan 8.290 nan 0.000 0.502 134 P HA 0.126 nan 4.420 nan 0.000 0.266 134 P C -0.286 177.113 177.300 0.166 0.000 1.195 134 P CA 0.278 63.393 63.100 0.025 0.000 0.768 134 P CB 0.677 32.428 31.700 0.084 0.000 0.838 135 Q N 0.730 120.590 119.800 0.100 0.000 2.427 135 Q HA 0.118 4.458 4.340 -0.000 0.000 0.232 135 Q C 1.223 177.269 176.000 0.076 0.000 1.018 135 Q CA -0.549 55.319 55.803 0.109 0.000 0.965 135 Q CB 0.488 29.267 28.738 0.069 0.000 1.232 135 Q HN 0.369 nan 8.270 nan 0.000 0.510 136 D N -0.121 120.311 120.400 0.053 0.000 2.149 136 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 136 D C 1.192 177.491 176.300 -0.002 0.000 1.001 136 D CA 1.798 55.808 54.000 0.018 0.000 0.849 136 D CB -0.075 40.730 40.800 0.008 0.000 0.939 136 D HN 0.719 nan 8.370 nan 0.000 0.449 137 G N -0.400 108.405 108.800 0.008 0.000 2.880 137 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 137 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 137 G C 0.693 175.601 174.900 0.013 0.000 1.157 137 G CA -0.259 44.842 45.100 0.001 0.000 0.779 137 G HN 0.272 nan 8.290 nan 0.000 0.539 138 E N 0.611 120.828 120.200 0.030 0.000 2.452 138 E HA 0.143 4.493 4.350 -0.000 0.000 0.293 138 E C 1.143 177.782 176.600 0.064 0.000 1.535 138 E CA -0.721 55.703 56.400 0.039 0.000 1.816 138 E CB -0.183 29.540 29.700 0.038 0.000 1.494 138 E HN 0.297 nan 8.360 nan 0.000 0.464 139 C N 0.309 119.647 119.300 0.063 0.000 2.359 139 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 139 C C 2.391 177.480 174.990 0.166 0.000 1.192 139 C CA 0.826 59.914 59.018 0.116 0.000 1.759 139 C CB -0.762 27.002 27.740 0.039 0.000 2.038 139 C HN 0.633 nan 8.230 nan 0.000 0.448 140 R N 0.505 121.065 120.500 0.100 0.000 2.152 140 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 140 R C 2.431 178.783 176.300 0.086 0.000 1.117 140 R CA 1.381 57.541 56.100 0.099 0.000 0.981 140 R CB -0.490 29.842 30.300 0.054 0.000 0.870 140 R HN 0.528 nan 8.270 nan 0.000 0.451 141 S N -0.326 115.414 115.700 0.068 0.000 2.402 141 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 141 S C 1.842 176.465 174.600 0.038 0.000 1.021 141 S CA 0.916 59.141 58.200 0.042 0.000 0.974 141 S CB -0.010 63.209 63.200 0.032 0.000 0.800 141 S HN 0.457 nan 8.310 nan 0.000 0.484 142 C N 0.131 119.460 119.300 0.048 0.000 2.524 142 C HA 0.234 4.694 4.460 -0.000 0.000 0.284 142 C C 1.093 176.004 174.990 -0.131 0.000 1.346 142 C CA -0.314 58.687 59.018 -0.028 0.000 1.739 142 C CB -0.827 26.887 27.740 -0.044 0.000 2.119 142 C HN 0.539 nan 8.230 nan 0.000 0.501 143 H N 1.911 121.002 119.070 0.035 0.000 2.855 143 H HA 0.169 4.725 4.556 -0.000 0.000 0.238 143 H C -0.253 175.084 175.328 0.015 0.000 1.847 143 H CA 0.177 56.237 56.048 0.020 0.000 1.368 143 H CB -0.510 29.265 29.762 0.021 0.000 1.758 143 H HN 0.390 nan 8.280 nan 0.000 0.546 144 N N 3.236 121.977 118.700 0.068 0.000 2.419 144 N HA 0.070 4.810 4.740 -0.000 0.000 0.264 144 N C -1.553 173.982 175.510 0.042 0.000 1.031 144 N CA -1.973 51.106 53.050 0.050 0.000 0.951 144 N CB 1.816 40.319 38.487 0.026 0.000 1.101 144 N HN 0.178 nan 8.380 nan 0.000 0.488 145 P HA -0.029 nan 4.420 nan 0.000 0.225 145 P C -0.480 176.833 177.300 0.020 0.000 1.156 145 P CA 0.986 64.105 63.100 0.031 0.000 0.787 145 P CB 0.164 31.881 31.700 0.028 0.000 0.802 146 K N 0.185 120.596 120.400 0.018 0.000 2.961 146 K HA 0.396 4.716 4.320 -0.000 0.000 0.187 146 K C -2.382 174.225 176.600 0.012 0.000 1.110 146 K CA -1.731 54.564 56.287 0.013 0.000 0.968 146 K CB 0.149 32.656 32.500 0.012 0.000 1.287 146 K HN 0.055 nan 8.250 nan 0.000 0.578 147 P HA 0.012 nan 4.420 nan 0.000 0.274 147 P C 0.220 177.526 177.300 0.010 0.000 1.260 147 P CA -0.433 62.673 63.100 0.009 0.000 0.793 147 P CB 0.611 32.316 31.700 0.008 0.000 1.048 148 M N -0.532 119.074 119.600 0.010 0.000 2.114 148 M HA 0.595 5.075 4.480 -0.000 0.000 0.280 148 M C 0.094 176.406 176.300 0.019 0.000 1.209 148 M CA -0.760 54.548 55.300 0.013 0.000 1.044 148 M CB 0.194 32.800 32.600 0.012 0.000 1.404 148 M HN 0.245 nan 8.290 nan 0.000 0.499 149 A N 1.350 124.184 122.820 0.023 0.000 2.388 149 A HA 0.403 4.723 4.320 -0.000 0.000 0.257 149 A C 0.015 177.627 177.584 0.047 0.000 1.095 149 A CA -0.397 51.659 52.037 0.031 0.000 0.791 149 A CB 0.299 19.317 19.000 0.030 0.000 1.029 149 A HN 0.803 nan 8.150 nan 0.000 0.489 150 S N 0.697 116.432 115.700 0.058 0.000 2.545 150 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 150 S C 1.034 175.706 174.600 0.120 0.000 1.299 150 S CA 0.019 58.278 58.200 0.098 0.000 1.048 150 S CB 0.444 63.703 63.200 0.099 0.000 0.938 150 S HN 1.352 nan 8.310 nan 0.000 0.496 151 S N 3.866 119.652 115.700 0.143 0.000 2.593 151 S HA 0.148 4.618 4.470 -0.000 0.000 0.236 151 S C -0.030 174.669 174.600 0.165 0.000 0.991 151 S CA -0.759 57.513 58.200 0.120 0.000 0.963 151 S CB -0.389 62.856 63.200 0.076 0.000 0.865 151 S HN 0.780 nan 8.310 nan 0.000 0.488 152 W N 2.553 123.865 121.300 0.020 0.000 2.170 152 W HA 0.487 5.147 4.660 -0.000 0.000 0.342 152 W C 0.061 176.603 176.519 0.038 0.000 1.294 152 W CA 0.393 57.749 57.345 0.019 0.000 1.246 152 W CB 0.407 29.843 29.460 -0.040 0.000 1.156 152 W HN 0.129 nan 8.180 nan 0.000 0.572 153 K N 3.298 123.259 120.400 -0.732 0.000 2.523 153 K HA 0.168 4.488 4.320 -0.000 0.000 0.257 153 K C -0.885 175.039 176.600 -1.127 0.000 0.932 153 K CA -0.773 55.136 56.287 -0.629 0.000 0.812 153 K CB 1.792 34.138 32.500 -0.256 0.000 1.326 153 K HN 0.561 nan 8.250 nan 0.000 0.433 154 Q N 2.473 121.872 119.800 -0.668 0.000 2.421 154 Q HA 0.386 4.726 4.340 -0.000 0.000 0.255 154 Q C -0.877 175.052 176.000 -0.119 0.000 1.013 154 Q CA -0.041 55.587 55.803 -0.290 0.000 0.895 154 Q CB 0.717 29.492 28.738 0.061 0.000 1.271 154 Q HN 0.621 nan 8.270 nan 0.000 0.460 155 I N 1.261 121.822 120.570 -0.016 0.000 2.769 155 I HA 0.787 4.957 4.170 -0.000 0.000 0.298 155 I C -0.797 175.341 176.117 0.035 0.000 1.128 155 I CA -0.464 60.832 61.300 -0.007 0.000 1.031 155 I CB 2.126 40.084 38.000 -0.069 0.000 1.235 155 I HN 0.770 nan 8.210 nan 0.000 0.423 156 G N 5.584 114.413 108.800 0.048 0.000 2.721 156 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 156 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 156 G C -1.766 173.166 174.900 0.054 0.000 1.383 156 G CA -0.767 44.359 45.100 0.044 0.000 0.788 156 G HN 0.504 nan 8.290 nan 0.000 0.500 157 L N 2.624 123.878 121.223 0.052 0.000 2.287 157 L HA 0.279 4.619 4.340 -0.000 0.000 0.280 157 L C 0.007 176.946 176.870 0.115 0.000 1.055 157 L CA -0.972 53.923 54.840 0.091 0.000 0.863 157 L CB 0.378 42.492 42.059 0.091 0.000 1.245 157 L HN 0.698 nan 8.230 nan 0.000 0.432 158 D N 2.363 122.831 120.400 0.113 0.000 2.346 158 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 158 D C 0.889 177.270 176.300 0.134 0.000 1.308 158 D CA -0.233 53.827 54.000 0.100 0.000 0.987 158 D CB 0.971 41.828 40.800 0.094 0.000 1.114 158 D HN 0.206 nan 8.370 nan 0.000 0.529 159 K N -0.712 119.753 120.400 0.108 0.000 2.032 159 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 159 K C 2.144 178.868 176.600 0.208 0.000 1.048 159 K CA 1.637 58.001 56.287 0.129 0.000 0.927 159 K CB -0.376 32.167 32.500 0.071 0.000 0.712 159 K HN 0.395 nan 8.250 nan 0.000 0.441 160 S N 1.013 116.820 115.700 0.180 0.000 2.348 160 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 160 S C 1.915 176.664 174.600 0.248 0.000 1.033 160 S CA 0.897 59.226 58.200 0.215 0.000 1.010 160 S CB -0.184 63.109 63.200 0.155 0.000 0.891 160 S HN 0.189 nan 8.310 nan 0.000 0.442 161 L N 1.850 123.203 121.223 0.216 0.000 2.093 161 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 161 L C 2.305 179.373 176.870 0.331 0.000 1.085 161 L CA 2.031 57.002 54.840 0.218 0.000 0.755 161 L CB -1.229 40.936 42.059 0.177 0.000 0.904 161 L HN 0.538 nan 8.230 nan 0.000 0.435 162 H N -1.642 117.545 119.070 0.195 0.000 2.326 162 H HA -0.234 4.322 4.556 -0.000 0.000 0.301 162 H C 2.113 177.583 175.328 0.237 0.000 1.081 162 H CA 2.107 58.259 56.048 0.174 0.000 1.334 162 H CB -0.159 29.681 29.762 0.131 0.000 1.385 162 H HN 0.383 nan 8.280 nan 0.000 0.504 163 F N 2.211 122.279 119.950 0.196 0.000 2.202 163 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 163 F C 2.499 178.321 175.800 0.037 0.000 1.082 163 F CA 1.144 59.207 58.000 0.104 0.000 1.313 163 F CB -0.298 38.763 39.000 0.101 0.000 1.024 163 F HN 0.015 nan 8.300 nan 0.000 0.495 164 R N -1.127 119.298 120.500 -0.125 0.000 2.193 164 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 164 R C 1.743 177.813 176.300 -0.383 0.000 1.110 164 R CA 1.566 57.479 56.100 -0.312 0.000 0.988 164 R CB -0.578 29.610 30.300 -0.187 0.000 0.871 164 R HN 0.440 nan 8.270 nan 0.000 0.458 165 H N -0.812 118.103 119.070 -0.257 0.000 2.399 165 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 165 H C 2.059 177.224 175.328 -0.272 0.000 1.048 165 H CA 0.818 56.720 56.048 -0.243 0.000 1.370 165 H CB -0.012 29.610 29.762 -0.232 0.000 1.428 165 H HN -0.140 nan 8.280 nan 0.000 0.534 166 V N 0.674 120.482 119.914 -0.177 0.000 2.453 166 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 166 V C 2.205 178.171 176.094 -0.214 0.000 1.068 166 V CA 1.964 64.166 62.300 -0.163 0.000 1.070 166 V CB -0.781 31.023 31.823 -0.032 0.000 0.664 166 V HN 0.590 nan 8.190 nan 0.000 0.461 167 A N -0.924 121.660 122.820 -0.392 0.000 2.303 167 A HA 0.608 4.928 4.320 -0.000 0.000 0.217 167 A C 1.327 178.745 177.584 -0.278 0.000 1.205 167 A CA 0.548 52.342 52.037 -0.404 0.000 0.875 167 A CB -0.066 18.463 19.000 -0.786 0.000 0.910 167 A HN 0.500 nan 8.150 nan 0.000 0.501 168 A N 0.795 123.460 122.820 -0.258 0.000 2.395 168 A HA 0.383 4.703 4.320 -0.000 0.000 0.286 168 A C 0.875 178.372 177.584 -0.144 0.000 1.193 168 A CA -0.234 51.679 52.037 -0.207 0.000 0.852 168 A CB -0.072 18.788 19.000 -0.233 0.000 1.118 168 A HN 0.427 nan 8.150 nan 0.000 0.524 169 K N 2.460 122.790 120.400 -0.117 0.000 2.360 169 K HA -0.151 4.168 4.320 -0.000 0.000 0.201 169 K C 1.983 178.538 176.600 -0.076 0.000 1.046 169 K CA 1.267 57.502 56.287 -0.085 0.000 0.945 169 K CB -0.075 32.385 32.500 -0.068 0.000 0.750 169 K HN 0.782 nan 8.250 nan 0.000 0.464 170 A N 1.451 124.220 122.820 -0.084 0.000 1.930 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 170 A C 1.123 178.670 177.584 -0.061 0.000 1.175 170 A CA 0.665 52.660 52.037 -0.069 0.000 0.627 170 A CB -0.281 18.674 19.000 -0.076 0.000 0.815 170 A HN 0.165 nan 8.150 nan 0.000 0.443 171 I N 1.261 121.787 120.570 -0.073 0.000 2.421 171 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 171 I C 0.582 176.653 176.117 -0.076 0.000 1.089 171 I CA -0.360 60.900 61.300 -0.067 0.000 1.354 171 I CB 0.808 38.767 38.000 -0.069 0.000 1.413 171 I HN 0.259 nan 8.210 nan 0.000 0.513 172 A N 9.620 132.400 122.820 -0.066 0.000 2.327 172 A HA 0.595 4.915 4.320 -0.000 0.000 0.283 172 A C -2.231 175.305 177.584 -0.080 0.000 1.127 172 A CA -1.490 50.509 52.037 -0.062 0.000 0.810 172 A CB -0.083 18.891 19.000 -0.044 0.000 1.066 172 A HN 0.461 nan 8.150 nan 0.000 0.492 173 P HA 0.176 nan 4.420 nan 0.000 0.265 173 P C -0.789 176.461 177.300 -0.082 0.000 1.193 173 P CA 0.213 63.258 63.100 -0.091 0.000 0.765 173 P CB 0.625 32.294 31.700 -0.050 0.000 0.823 174 V N 4.110 123.941 119.914 -0.140 0.000 2.349 174 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 174 V C 0.888 176.991 176.094 0.015 0.000 1.014 174 V CA -0.264 61.983 62.300 -0.088 0.000 0.826 174 V CB 0.174 31.906 31.823 -0.153 0.000 1.009 174 V HN 0.775 nan 8.190 nan 0.000 0.431 175 N N 2.470 121.238 118.700 0.113 0.000 2.850 175 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 175 N C -0.484 175.197 175.510 0.285 0.000 1.060 175 N CA 1.514 54.700 53.050 0.225 0.000 0.825 175 N CB -0.369 38.345 38.487 0.379 0.000 1.132 175 N HN 0.886 nan 8.380 nan 0.000 0.564 176 D N -2.362 118.149 120.400 0.186 0.000 2.736 176 D HA 0.279 4.919 4.640 -0.000 0.000 0.223 176 D C -2.059 174.293 176.300 0.087 0.000 1.231 176 D CA -1.271 52.839 54.000 0.184 0.000 0.818 176 D CB 1.596 42.564 40.800 0.280 0.000 1.587 176 D HN -0.179 nan 8.370 nan 0.000 0.463 177 P HA -0.111 nan 4.420 nan 0.000 0.216 177 P C 0.744 178.062 177.300 0.030 0.000 1.150 177 P CA 1.776 64.904 63.100 0.046 0.000 0.837 177 P CB 0.298 32.026 31.700 0.046 0.000 0.786 178 Q N -3.230 116.591 119.800 0.035 0.000 2.167 178 Q HA 0.194 4.534 4.340 -0.000 0.000 0.251 178 Q C 0.333 176.330 176.000 -0.006 0.000 0.768 178 Q CA -0.270 55.541 55.803 0.014 0.000 0.944 178 Q CB 0.049 28.802 28.738 0.025 0.000 1.179 178 Q HN -0.033 nan 8.270 nan 0.000 0.478 179 K N 1.648 122.051 120.400 0.006 0.000 2.368 179 K HA 0.146 4.466 4.320 -0.000 0.000 0.282 179 K C 0.148 176.628 176.600 -0.200 0.000 1.035 179 K CA -0.094 56.169 56.287 -0.040 0.000 0.973 179 K CB 0.616 33.159 32.500 0.071 0.000 0.957 179 K HN 0.051 nan 8.250 nan 0.000 0.474 180 N N 1.703 120.287 118.700 -0.193 0.000 2.424 180 N HA -0.054 4.686 4.740 -0.000 0.000 0.178 180 N C 0.844 176.136 175.510 -0.364 0.000 1.060 180 N CA 0.290 53.202 53.050 -0.230 0.000 0.901 180 N CB -0.040 38.357 38.487 -0.149 0.000 0.979 180 N HN 0.587 nan 8.380 nan 0.000 0.451 181 C N -0.560 118.460 119.300 -0.467 0.000 2.385 181 C HA -0.096 4.364 4.460 -0.000 0.000 0.275 181 C C 2.530 177.082 174.990 -0.730 0.000 1.207 181 C CA 0.908 59.644 59.018 -0.470 0.000 1.760 181 C CB -1.582 25.963 27.740 -0.325 0.000 2.051 181 C HN 0.490 nan 8.230 nan 0.000 0.467 182 G N 0.117 108.056 108.800 -1.436 0.000 2.586 182 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 182 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 182 G C 1.655 176.394 174.900 -0.268 0.000 1.128 182 G CA 0.862 45.445 45.100 -0.861 0.000 0.774 182 G HN 0.713 nan 8.290 nan 0.000 0.543 183 A N -0.950 121.709 122.820 -0.270 0.000 2.066 183 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 183 A C 2.176 179.707 177.584 -0.087 0.000 1.157 183 A CA 1.666 53.622 52.037 -0.134 0.000 0.670 183 A CB -0.248 18.672 19.000 -0.134 0.000 0.804 183 A HN 0.435 nan 8.150 nan 0.000 0.453 184 C N -2.776 116.454 119.300 -0.116 0.000 2.854 184 C HA 0.327 4.787 4.460 -0.000 0.000 0.524 184 C C 0.774 175.641 174.990 -0.205 0.000 1.332 184 C CA -0.698 58.221 59.018 -0.164 0.000 2.553 184 C CB -0.589 26.979 27.740 -0.285 0.000 3.360 184 C HN 0.538 nan 8.230 nan 0.000 0.541 185 H N 2.186 121.226 119.070 -0.050 0.000 2.482 185 H HA 0.492 5.048 4.556 -0.000 0.000 0.344 185 H C -0.396 175.016 175.328 0.140 0.000 1.151 185 H CA 0.788 56.806 56.048 -0.049 0.000 1.300 185 H CB 0.807 30.626 29.762 0.096 0.000 1.494 185 H HN 0.625 nan 8.280 nan 0.000 0.542 186 H N -1.383 117.902 119.070 0.358 0.000 3.060 186 H HA 0.401 4.957 4.556 -0.000 0.000 0.330 186 H C -1.755 173.693 175.328 0.200 0.000 1.305 186 H CA -0.804 55.408 56.048 0.273 0.000 1.209 186 H CB 0.451 30.338 29.762 0.209 0.000 1.913 186 H HN 0.244 nan 8.280 nan 0.000 0.534 187 V N 1.316 121.424 119.914 0.323 0.000 2.960 187 V HA 0.162 4.282 4.120 -0.000 0.000 0.315 187 V C -0.831 175.409 176.094 0.244 0.000 1.087 187 V CA -1.004 61.440 62.300 0.240 0.000 0.982 187 V CB 2.206 34.098 31.823 0.115 0.000 1.039 187 V HN 0.743 nan 8.190 nan 0.000 0.437 188 Y N 2.218 122.567 120.300 0.081 0.000 2.436 188 Y HA 0.263 4.813 4.550 -0.000 0.000 0.343 188 Y C 0.499 176.411 175.900 0.020 0.000 1.008 188 Y CA -0.734 57.389 58.100 0.039 0.000 1.241 188 Y CB 0.500 38.973 38.460 0.021 0.000 1.153 188 Y HN 0.736 nan 8.280 nan 0.000 0.521 189 D N 5.958 126.145 120.400 -0.355 0.000 2.455 189 D HA -0.044 4.596 4.640 -0.000 0.000 0.234 189 D C -0.287 175.658 176.300 -0.592 0.000 1.224 189 D CA 0.068 53.861 54.000 -0.344 0.000 0.999 189 D CB 0.063 40.726 40.800 -0.227 0.000 1.072 189 D HN 0.526 nan 8.370 nan 0.000 0.514 190 E N 2.783 122.721 120.200 -0.436 0.000 1.774 190 E HA 0.221 4.571 4.350 -0.000 0.000 0.265 190 E C -0.120 176.374 176.600 -0.177 0.000 1.207 190 E CA 0.002 56.213 56.400 -0.314 0.000 1.054 190 E CB -0.029 29.693 29.700 0.037 0.000 1.074 190 E HN 0.579 nan 8.360 nan 0.000 0.433 191 A N 2.798 125.488 122.820 -0.216 0.000 3.538 191 A HA 0.065 4.385 4.320 -0.000 0.000 0.158 191 A C 1.384 178.892 177.584 -0.127 0.000 1.305 191 A CA 0.365 52.327 52.037 -0.126 0.000 1.242 191 A CB -1.077 17.858 19.000 -0.108 0.000 0.928 191 A HN 0.403 nan 8.150 nan 0.000 0.434 192 A N -0.111 122.612 122.820 -0.161 0.000 2.239 192 A HA 0.318 4.638 4.320 -0.000 0.000 0.209 192 A C 1.075 178.574 177.584 -0.142 0.000 1.171 192 A CA 1.662 53.623 52.037 -0.126 0.000 0.768 192 A CB -0.496 18.436 19.000 -0.114 0.000 0.790 192 A HN 0.786 nan 8.150 nan 0.000 0.478 193 K N -1.431 118.830 120.400 -0.231 0.000 3.193 193 K HA -0.195 4.125 4.320 -0.000 0.000 0.294 193 K C 0.005 176.561 176.600 -0.073 0.000 1.185 193 K CA 1.729 57.927 56.287 -0.148 0.000 0.866 193 K CB -1.696 30.806 32.500 0.004 0.000 1.227 193 K HN 0.793 nan 8.250 nan 0.000 0.467 194 K N 0.519 120.785 120.400 -0.223 0.000 2.426 194 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 194 K C -0.849 175.736 176.600 -0.025 0.000 0.941 194 K CA -0.937 55.327 56.287 -0.038 0.000 0.808 194 K CB 1.311 33.792 32.500 -0.032 0.000 1.265 194 K HN -0.056 nan 8.250 nan 0.000 0.432 195 L N 2.194 123.483 121.223 0.110 0.000 2.349 195 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 195 L C -1.026 175.889 176.870 0.076 0.000 1.115 195 L CA 0.804 55.707 54.840 0.105 0.000 0.820 195 L CB 1.180 43.213 42.059 -0.043 0.000 1.135 195 L HN 0.686 nan 8.230 nan 0.000 0.445 196 S N 2.644 118.429 115.700 0.142 0.000 2.579 196 S HA 0.255 4.725 4.470 -0.000 0.000 0.272 196 S C -1.714 173.056 174.600 0.284 0.000 1.141 196 S CA -0.702 57.600 58.200 0.171 0.000 0.843 196 S CB 0.933 64.179 63.200 0.077 0.000 1.122 196 S HN 0.548 nan 8.310 nan 0.000 0.468 197 W N 3.883 125.253 121.300 0.116 0.000 2.585 197 W HA 0.489 5.149 4.660 0.000 0.000 0.337 197 W C -1.071 175.488 176.519 0.067 0.000 1.226 197 W CA -0.763 56.650 57.345 0.112 0.000 1.463 197 W CB -0.254 29.265 29.460 0.098 0.000 1.458 197 W HN 0.361 nan 8.180 nan 0.000 0.458 198 V N 7.703 127.466 119.914 -0.252 0.000 2.432 198 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 198 V C 0.678 176.291 176.094 -0.801 0.000 1.046 198 V CA -0.917 61.104 62.300 -0.465 0.000 0.945 198 V CB 0.684 32.386 31.823 -0.202 0.000 0.992 198 V HN 0.395 nan 8.190 nan 0.000 0.471 199 K N 4.696 124.474 120.400 -1.038 0.000 2.412 199 K HA 0.113 4.433 4.320 -0.000 0.000 0.281 199 K C 0.791 177.207 176.600 -0.306 0.000 1.027 199 K CA 0.455 56.233 56.287 -0.849 0.000 0.989 199 K CB -0.241 31.798 32.500 -0.769 0.000 0.935 199 K HN 0.848 nan 8.250 nan 0.000 0.475 200 N N 2.271 120.910 118.700 -0.100 0.000 2.782 200 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 200 N C -0.386 175.076 175.510 -0.080 0.000 1.101 200 N CA 0.586 53.604 53.050 -0.054 0.000 0.764 200 N CB -0.414 38.036 38.487 -0.061 0.000 1.122 200 N HN 0.478 nan 8.380 nan 0.000 0.561 201 K N 1.351 121.697 120.400 -0.090 0.000 2.413 201 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 201 K C -0.200 176.370 176.600 -0.050 0.000 1.041 201 K CA 0.021 56.264 56.287 -0.075 0.000 1.082 201 K CB 0.427 32.878 32.500 -0.082 0.000 0.871 201 K HN 0.311 nan 8.250 nan 0.000 0.535 202 E N 0.717 120.879 120.200 -0.064 0.000 2.360 202 E HA 0.131 4.481 4.350 -0.000 0.000 0.269 202 E C -0.644 175.815 176.600 -0.235 0.000 1.022 202 E CA 0.086 56.365 56.400 -0.202 0.000 0.887 202 E CB 1.280 30.701 29.700 -0.465 0.000 0.990 202 E HN -0.063 nan 8.360 nan 0.000 0.426 203 D N 1.000 121.325 120.400 -0.125 0.000 2.583 203 D HA 0.146 4.786 4.640 -0.000 0.000 0.248 203 D C -0.915 175.472 176.300 0.145 0.000 1.209 203 D CA -0.531 53.459 54.000 -0.017 0.000 0.848 203 D CB 2.178 42.973 40.800 -0.008 0.000 1.431 203 D HN 0.442 nan 8.370 nan 0.000 0.436 204 S N 0.107 115.873 115.700 0.110 0.000 2.568 204 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 204 S C 1.674 176.349 174.600 0.125 0.000 1.338 204 S CA -0.104 58.180 58.200 0.140 0.000 1.045 204 S CB 0.394 63.643 63.200 0.082 0.000 0.873 204 S HN 0.583 nan 8.310 nan 0.000 0.516 205 C N 3.351 122.719 119.300 0.114 0.000 2.398 205 C HA -0.092 4.368 4.460 -0.000 0.000 0.282 205 C C 2.736 177.824 174.990 0.163 0.000 1.275 205 C CA 0.812 59.919 59.018 0.149 0.000 1.797 205 C CB -1.648 26.143 27.740 0.084 0.000 1.991 205 C HN 0.935 nan 8.230 nan 0.000 0.505 206 R N 0.964 121.526 120.500 0.104 0.000 2.148 206 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 206 R C 2.445 178.776 176.300 0.052 0.000 1.088 206 R CA 1.123 57.274 56.100 0.086 0.000 0.985 206 R CB -0.362 29.982 30.300 0.072 0.000 0.880 206 R HN 0.574 nan 8.270 nan 0.000 0.451 207 A N 0.370 123.212 122.820 0.037 0.000 1.917 207 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 207 A C 2.046 179.610 177.584 -0.033 0.000 1.182 207 A CA 1.694 53.733 52.037 0.003 0.000 0.633 207 A CB -0.413 18.588 19.000 0.002 0.000 0.819 207 A HN 0.463 nan 8.150 nan 0.000 0.448 208 C N -2.393 116.862 119.300 -0.075 0.000 2.964 208 C HA 0.300 4.760 4.460 -0.000 0.000 0.358 208 C C 0.545 175.364 174.990 -0.285 0.000 1.289 208 C CA -0.747 58.155 59.018 -0.193 0.000 1.856 208 C CB -0.680 26.897 27.740 -0.271 0.000 2.488 208 C HN 0.533 nan 8.230 nan 0.000 0.604 209 H N 0.823 119.906 119.070 0.021 0.000 2.519 209 H HA 0.516 5.072 4.556 -0.000 0.000 0.316 209 H C 0.340 175.674 175.328 0.011 0.000 1.065 209 H CA 0.473 56.529 56.048 0.015 0.000 1.264 209 H CB 1.222 30.993 29.762 0.014 0.000 1.413 209 H HN 0.413 nan 8.280 nan 0.000 0.465 210 G N 1.782 110.649 108.800 0.112 0.000 3.075 210 G HA2 0.072 4.032 3.960 -0.000 0.000 0.253 210 G HA3 0.072 4.032 3.960 -0.000 0.000 0.253 210 G C 0.418 175.351 174.900 0.056 0.000 1.353 210 G CA -0.480 44.660 45.100 0.067 0.000 1.051 210 G HN 0.362 nan 8.290 nan 0.000 0.553 211 D N 0.222 120.644 120.400 0.036 0.000 2.092 211 D HA 0.022 4.661 4.640 -0.000 0.000 0.193 211 D C 1.520 177.831 176.300 0.018 0.000 0.994 211 D CA 1.703 55.717 54.000 0.024 0.000 0.828 211 D CB -0.193 40.617 40.800 0.017 0.000 0.963 211 D HN 0.480 nan 8.370 nan 0.000 0.450 212 A N 0.038 122.869 122.820 0.018 0.000 2.282 212 A HA 0.595 4.915 4.320 -0.000 0.000 0.324 212 A C 0.006 177.605 177.584 0.026 0.000 1.119 212 A CA -0.714 51.332 52.037 0.016 0.000 0.880 212 A CB 0.943 19.947 19.000 0.007 0.000 1.294 212 A HN 0.124 nan 8.150 nan 0.000 0.493 213 R N 0.272 120.786 120.500 0.024 0.000 2.357 213 R HA 0.483 4.823 4.340 -0.000 0.000 0.296 213 R C -0.214 176.093 176.300 0.013 0.000 1.052 213 R CA -0.620 55.499 56.100 0.031 0.000 0.988 213 R CB 0.795 31.113 30.300 0.030 0.000 1.025 213 R HN 0.239 nan 8.270 nan 0.000 0.469 214 V N 1.838 121.757 119.914 0.008 0.000 2.231 214 V HA -0.162 3.958 4.120 -0.000 0.000 0.240 214 V C 1.674 177.757 176.094 -0.018 0.000 1.039 214 V CA 2.166 64.460 62.300 -0.010 0.000 0.998 214 V CB -0.542 31.266 31.823 -0.024 0.000 0.639 214 V HN 0.996 nan 8.190 nan 0.000 0.451 215 E N -1.211 118.974 120.200 -0.026 0.000 3.139 215 E HA 0.178 4.528 4.350 -0.000 0.000 0.230 215 E C 1.437 178.018 176.600 -0.032 0.000 1.162 215 E CA -0.267 56.112 56.400 -0.034 0.000 0.976 215 E CB 0.347 30.016 29.700 -0.052 0.000 3.084 215 E HN 0.126 nan 8.360 nan 0.000 0.569 216 K N 0.667 121.034 120.400 -0.056 0.000 2.410 216 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 216 K C -0.447 176.137 176.600 -0.028 0.000 1.023 216 K CA 0.000 56.256 56.287 -0.051 0.000 1.149 216 K CB 0.341 32.786 32.500 -0.092 0.000 0.859 216 K HN -0.179 nan 8.250 nan 0.000 0.514 217 K N 2.021 122.417 120.400 -0.007 0.000 2.334 217 K HA 0.256 4.576 4.320 -0.000 0.000 0.265 217 K C -2.645 174.032 176.600 0.129 0.000 1.039 217 K CA -2.573 53.750 56.287 0.060 0.000 0.920 217 K CB 1.213 33.703 32.500 -0.016 0.000 1.160 217 K HN -0.156 nan 8.250 nan 0.000 0.451 218 P HA -0.092 nan 4.420 nan 0.000 0.270 218 P C -0.604 176.786 177.300 0.151 0.000 1.221 218 P CA -0.171 62.984 63.100 0.093 0.000 0.788 218 P CB 0.621 32.315 31.700 -0.009 0.000 0.904 219 S N 1.275 117.010 115.700 0.057 0.000 2.600 219 S HA 0.053 4.523 4.470 -0.000 0.000 0.265 219 S C 1.166 175.758 174.600 -0.013 0.000 1.325 219 S CA -0.469 57.762 58.200 0.051 0.000 1.002 219 S CB -0.083 63.126 63.200 0.016 0.000 0.921 219 S HN 0.359 nan 8.310 nan 0.000 0.554 220 L N 1.323 122.556 121.223 0.017 0.000 2.043 220 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 220 L C 2.777 179.567 176.870 -0.133 0.000 1.075 220 L CA 2.126 56.941 54.840 -0.042 0.000 0.752 220 L CB -1.026 41.048 42.059 0.025 0.000 0.891 220 L HN 0.954 nan 8.230 nan 0.000 0.432 221 R N -0.396 120.029 120.500 -0.125 0.000 2.097 221 R HA -0.269 4.071 4.340 -0.000 0.000 0.236 221 R C 2.383 178.467 176.300 -0.360 0.000 1.135 221 R CA 2.251 58.199 56.100 -0.253 0.000 0.934 221 R CB -0.477 29.744 30.300 -0.132 0.000 0.846 221 R HN 0.630 nan 8.270 nan 0.000 0.431 222 E N -0.481 119.626 120.200 -0.154 0.000 2.106 222 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 222 E C 1.799 178.330 176.600 -0.114 0.000 0.984 222 E CA 1.049 57.404 56.400 -0.074 0.000 0.806 222 E CB -0.117 29.570 29.700 -0.021 0.000 0.750 222 E HN 0.499 nan 8.360 nan 0.000 0.458 223 A N 1.528 124.228 122.820 -0.200 0.000 1.851 223 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 223 A C 2.471 179.938 177.584 -0.195 0.000 1.195 223 A CA 2.180 54.044 52.037 -0.287 0.000 0.622 223 A CB -1.159 17.468 19.000 -0.621 0.000 0.831 223 A HN 0.440 nan 8.150 nan 0.000 0.444 224 A N -0.682 122.022 122.820 -0.194 0.000 1.859 224 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 224 A C 1.936 179.494 177.584 -0.043 0.000 1.198 224 A CA 1.920 53.876 52.037 -0.135 0.000 0.629 224 A CB -1.346 17.571 19.000 -0.139 0.000 0.830 224 A HN 0.768 nan 8.150 nan 0.000 0.446 225 H N -1.222 117.821 119.070 -0.046 0.000 2.426 225 H HA -0.106 4.449 4.556 -0.000 0.000 0.298 225 H C 2.302 177.586 175.328 -0.073 0.000 1.107 225 H CA 1.272 57.294 56.048 -0.043 0.000 1.298 225 H CB -0.026 29.726 29.762 -0.017 0.000 1.377 225 H HN 0.512 nan 8.280 nan 0.000 0.519 226 T N -0.048 114.532 114.554 0.043 0.000 2.668 226 T HA -0.173 4.177 4.350 -0.000 0.000 0.258 226 T C 1.973 176.646 174.700 -0.044 0.000 1.051 226 T CA 1.132 63.225 62.100 -0.012 0.000 1.155 226 T CB -0.196 68.656 68.868 -0.026 0.000 0.864 226 T HN 0.369 nan 8.240 nan 0.000 0.413 227 Q N -0.229 119.532 119.800 -0.065 0.000 2.016 227 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 227 Q C 2.664 178.580 176.000 -0.139 0.000 0.978 227 Q CA 1.631 57.385 55.803 -0.083 0.000 0.833 227 Q CB -0.311 28.378 28.738 -0.080 0.000 0.895 227 Q HN 0.557 nan 8.270 nan 0.000 0.427 228 C N 0.336 119.529 119.300 -0.179 0.000 2.413 228 C HA -0.148 4.312 4.460 -0.000 0.000 0.278 228 C C 2.528 177.240 174.990 -0.464 0.000 1.224 228 C CA 0.595 59.409 59.018 -0.340 0.000 1.732 228 C CB -1.115 26.468 27.740 -0.262 0.000 2.050 228 C HN 0.541 nan 8.230 nan 0.000 0.463 229 I N 0.856 121.291 120.570 -0.225 0.000 2.439 229 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 229 I C 2.455 178.529 176.117 -0.073 0.000 1.139 229 I CA 1.367 62.591 61.300 -0.127 0.000 1.438 229 I CB -0.813 37.160 38.000 -0.045 0.000 1.085 229 I HN 0.384 nan 8.210 nan 0.000 0.427 230 T N -0.160 114.348 114.554 -0.077 0.000 2.821 230 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 230 T C 2.048 176.731 174.700 -0.029 0.000 1.046 230 T CA 1.372 63.449 62.100 -0.039 0.000 1.139 230 T CB -0.372 68.474 68.868 -0.036 0.000 0.871 230 T HN 0.501 nan 8.240 nan 0.000 0.454 231 C N 1.043 120.303 119.300 -0.066 0.000 2.466 231 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 231 C C 2.498 177.528 174.990 0.067 0.000 1.288 231 C CA 0.550 59.555 59.018 -0.021 0.000 1.722 231 C CB -1.305 26.408 27.740 -0.045 0.000 2.017 231 C HN 0.667 nan 8.230 nan 0.000 0.488 232 H N -0.066 118.995 119.070 -0.015 0.000 2.387 232 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 232 H C 2.500 177.818 175.328 -0.017 0.000 1.099 232 H CA 1.581 57.617 56.048 -0.021 0.000 1.315 232 H CB 0.012 29.762 29.762 -0.020 0.000 1.380 232 H HN 0.512 nan 8.280 nan 0.000 0.513 233 R N 0.138 120.711 120.500 0.122 0.000 2.090 233 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 233 R C 2.596 178.922 176.300 0.043 0.000 1.110 233 R CA 1.001 57.142 56.100 0.069 0.000 0.973 233 R CB -0.060 30.272 30.300 0.052 0.000 0.869 233 R HN 0.127 nan 8.270 nan 0.000 0.440 234 S N 0.651 116.372 115.700 0.035 0.000 2.359 234 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 234 S C 2.146 176.754 174.600 0.015 0.000 1.035 234 S CA 1.482 59.694 58.200 0.019 0.000 1.018 234 S CB -0.174 63.033 63.200 0.011 0.000 0.876 234 S HN 0.081 nan 8.310 nan 0.000 0.448 235 V N 2.037 121.963 119.914 0.020 0.000 2.307 235 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 235 V C 2.658 178.749 176.094 -0.005 0.000 1.045 235 V CA 1.605 63.905 62.300 0.001 0.000 1.024 235 V CB -1.351 30.469 31.823 -0.005 0.000 0.651 235 V HN 0.537 nan 8.190 nan 0.000 0.449 236 A N 0.135 122.956 122.820 0.002 0.000 1.948 236 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 236 A C 2.316 179.901 177.584 0.001 0.000 1.177 236 A CA 2.369 54.404 52.037 -0.004 0.000 0.636 236 A CB -0.670 18.334 19.000 0.006 0.000 0.815 236 A HN 0.622 nan 8.150 nan 0.000 0.449 237 A N -0.787 122.037 122.820 0.008 0.000 2.072 237 A HA 0.569 4.889 4.320 -0.000 0.000 0.216 237 A C 1.476 179.061 177.584 0.002 0.000 1.156 237 A CA 0.837 52.879 52.037 0.008 0.000 0.701 237 A CB -0.773 18.235 19.000 0.013 0.000 0.816 237 A HN 1.045 nan 8.150 nan 0.000 0.458 238 A N 0.333 123.152 122.820 -0.001 0.000 2.406 238 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 238 A C -0.984 176.596 177.584 -0.007 0.000 1.082 238 A CA -0.714 51.320 52.037 -0.005 0.000 0.786 238 A CB -0.154 18.841 19.000 -0.008 0.000 1.029 238 A HN 0.174 nan 8.150 nan 0.000 0.495 239 P HA -0.141 nan 4.420 nan 0.000 0.219 239 P C 1.324 178.617 177.300 -0.011 0.000 1.146 239 P CA 1.971 65.067 63.100 -0.007 0.000 0.808 239 P CB 0.108 31.805 31.700 -0.007 0.000 0.779 240 A N -0.806 122.006 122.820 -0.014 0.000 2.119 240 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 240 A C 1.085 178.656 177.584 -0.022 0.000 1.153 240 A CA 0.938 52.964 52.037 -0.019 0.000 0.692 240 A CB -0.873 18.114 19.000 -0.022 0.000 0.799 240 A HN -0.039 nan 8.150 nan 0.000 0.458 241 K N -2.002 118.386 120.400 -0.020 0.000 3.020 241 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 241 K C 0.303 176.884 176.600 -0.032 0.000 1.067 241 K CA 0.787 57.061 56.287 -0.023 0.000 0.780 241 K CB -2.626 29.863 32.500 -0.018 0.000 1.220 241 K HN 0.830 nan 8.250 nan 0.000 0.483 242 A N 0.389 123.187 122.820 -0.038 0.000 2.366 242 A HA 0.311 4.631 4.320 -0.000 0.000 0.249 242 A C 0.016 177.562 177.584 -0.064 0.000 1.084 242 A CA -0.275 51.731 52.037 -0.052 0.000 0.794 242 A CB 0.309 19.275 19.000 -0.057 0.000 1.034 242 A HN 0.266 nan 8.150 nan 0.000 0.491 243 D N 0.535 120.887 120.400 -0.079 0.000 2.472 243 D HA 0.380 5.020 4.640 -0.000 0.000 0.237 243 D C 0.405 176.626 176.300 -0.131 0.000 1.141 243 D CA 0.898 54.836 54.000 -0.102 0.000 0.875 243 D CB 0.851 41.583 40.800 -0.113 0.000 1.192 243 D HN 0.448 nan 8.370 nan 0.000 0.450 244 S N -0.227 115.378 115.700 -0.158 0.000 2.900 244 S HA 0.822 5.292 4.470 -0.000 0.000 0.320 244 S C -0.114 174.246 174.600 -0.400 0.000 1.130 244 S CA -0.459 57.614 58.200 -0.213 0.000 0.863 244 S CB 1.238 64.359 63.200 -0.132 0.000 1.295 244 S HN 0.403 nan 8.310 nan 0.000 0.596 245 G N 0.833 109.149 108.800 -0.806 0.000 2.491 245 G HA2 0.642 4.602 3.960 -0.000 0.000 0.327 245 G HA3 0.642 4.602 3.960 -0.000 0.000 0.327 245 G C -2.999 171.381 174.900 -0.865 0.000 1.189 245 G CA -1.571 42.704 45.100 -1.374 0.000 0.956 245 G HN 0.510 nan 8.290 nan 0.000 0.491 246 P HA 0.237 nan 4.420 nan 0.000 0.270 246 P C 0.303 177.681 177.300 0.130 0.000 1.223 246 P CA -0.303 62.761 63.100 -0.061 0.000 0.785 246 P CB 1.459 33.167 31.700 0.014 0.000 0.923 247 V N -0.707 119.267 119.914 0.100 0.000 3.350 247 V HA 0.015 4.135 4.120 -0.000 0.000 0.246 247 V C 0.949 177.098 176.094 0.091 0.000 1.363 247 V CA 0.683 63.051 62.300 0.114 0.000 1.162 247 V CB 0.055 31.939 31.823 0.102 0.000 0.947 247 V HN 0.644 nan 8.190 nan 0.000 0.454 248 S N -0.099 115.659 115.700 0.097 0.000 2.593 248 S HA 0.020 4.490 4.470 -0.000 0.000 0.269 248 S C 1.342 176.006 174.600 0.107 0.000 1.334 248 S CA 0.178 58.449 58.200 0.118 0.000 1.015 248 S CB 1.019 64.292 63.200 0.120 0.000 0.912 248 S HN 0.374 nan 8.310 nan 0.000 0.541 249 C N 1.634 121.008 119.300 0.124 0.000 2.398 249 C HA -0.061 4.399 4.460 -0.000 0.000 0.276 249 C C 3.157 178.267 174.990 0.199 0.000 1.222 249 C CA 1.109 60.232 59.018 0.175 0.000 1.746 249 C CB -2.169 25.683 27.740 0.187 0.000 2.039 249 C HN 1.016 nan 8.230 nan 0.000 0.470 250 A N 0.746 123.657 122.820 0.152 0.000 2.014 250 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 250 A C 2.370 180.004 177.584 0.083 0.000 1.163 250 A CA 1.696 53.802 52.037 0.115 0.000 0.652 250 A CB -1.039 18.015 19.000 0.089 0.000 0.808 250 A HN 0.580 nan 8.150 nan 0.000 0.449 251 G N -1.174 107.682 108.800 0.093 0.000 2.432 251 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 251 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 251 G C 1.440 176.442 174.900 0.169 0.000 1.135 251 G CA 1.441 46.609 45.100 0.115 0.000 0.767 251 G HN 0.516 nan 8.290 nan 0.000 0.550 252 C N -1.259 118.076 119.300 0.058 0.000 2.558 252 C HA 0.293 4.753 4.460 -0.000 0.000 0.288 252 C C 2.115 176.981 174.990 -0.206 0.000 1.338 252 C CA 0.179 59.172 59.018 -0.042 0.000 1.760 252 C CB -0.452 27.126 27.740 -0.269 0.000 2.159 252 C HN 0.491 nan 8.230 nan 0.000 0.518 253 H N -0.600 118.433 119.070 -0.060 0.000 2.740 253 H HA 0.152 4.708 4.556 -0.000 0.000 0.265 253 H C -0.139 175.026 175.328 -0.272 0.000 0.978 253 H CA 0.381 56.242 56.048 -0.311 0.000 1.198 253 H CB -0.081 29.407 29.762 -0.457 0.000 1.467 253 H HN 0.384 nan 8.280 nan 0.000 0.511 254 D N 1.644 122.028 120.400 -0.026 0.000 2.312 254 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 254 D C -1.627 174.608 176.300 -0.109 0.000 1.150 254 D CA -2.192 51.783 54.000 -0.042 0.000 0.870 254 D CB 1.968 42.764 40.800 -0.008 0.000 1.153 254 D HN -0.012 nan 8.370 nan 0.000 0.457 255 P HA -0.087 nan 4.420 nan 0.000 0.218 255 P C 0.772 177.984 177.300 -0.147 0.000 1.148 255 P CA 1.268 64.294 63.100 -0.123 0.000 0.822 255 P CB 0.158 31.814 31.700 -0.074 0.000 0.784 256 A N -1.375 121.378 122.820 -0.111 0.000 2.066 256 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 256 A C 1.992 179.481 177.584 -0.158 0.000 1.157 256 A CA 1.361 53.332 52.037 -0.110 0.000 0.670 256 A CB -1.090 17.872 19.000 -0.064 0.000 0.804 256 A HN 0.040 nan 8.150 nan 0.000 0.453 257 M N -0.661 118.825 119.600 -0.189 0.000 2.334 257 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 257 M C 2.043 177.946 176.300 -0.662 0.000 1.082 257 M CA 1.037 56.193 55.300 -0.240 0.000 1.141 257 M CB -1.284 31.256 32.600 -0.099 0.000 1.380 257 M HN 0.521 nan 8.290 nan 0.000 0.440 258 Q N -0.089 119.247 119.800 -0.772 0.000 2.172 258 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 258 Q C 2.102 177.559 176.000 -0.905 0.000 0.964 258 Q CA 1.360 56.359 55.803 -1.339 0.000 0.855 258 Q CB -0.222 28.168 28.738 -0.579 0.000 0.918 258 Q HN 0.527 nan 8.270 nan 0.000 0.444 259 A N 1.418 123.962 122.820 -0.461 0.000 2.070 259 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 259 A C 1.676 179.141 177.584 -0.199 0.000 1.159 259 A CA 1.242 53.130 52.037 -0.248 0.000 0.656 259 A CB -0.117 18.789 19.000 -0.157 0.000 0.800 259 A HN 0.161 nan 8.150 nan 0.000 0.453 260 K N -1.066 119.176 120.400 -0.262 0.000 2.393 260 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 260 K C -0.495 176.150 176.600 0.075 0.000 1.026 260 K CA -0.264 55.972 56.287 -0.086 0.000 1.064 260 K CB 0.061 32.527 32.500 -0.057 0.000 0.833 260 K HN 0.530 nan 8.250 nan 0.000 0.521 261 F N 3.696 123.635 119.950 -0.018 0.000 2.578 261 F HA -0.025 4.502 4.527 0.000 0.000 0.381 261 F C 0.943 176.738 175.800 -0.008 0.000 1.069 261 F CA -0.733 57.257 58.000 -0.017 0.000 1.231 261 F CB 0.269 39.263 39.000 -0.009 0.000 1.086 261 F HN -0.019 nan 8.300 nan 0.000 0.564 262 K N 2.480 122.984 120.400 0.173 0.000 2.350 262 K HA 0.418 4.738 4.320 -0.000 0.000 0.279 262 K C -1.054 175.608 176.600 0.102 0.000 1.027 262 K CA -0.545 55.801 56.287 0.098 0.000 0.969 262 K CB 1.152 33.684 32.500 0.053 0.000 0.954 262 K HN 0.381 nan 8.250 nan 0.000 0.474 263 V N 3.725 123.692 119.914 0.089 0.000 2.417 263 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 263 V C -0.243 175.903 176.094 0.087 0.000 1.024 263 V CA -1.089 61.267 62.300 0.095 0.000 0.861 263 V CB 1.675 33.548 31.823 0.082 0.000 0.985 263 V HN 0.621 nan 8.190 nan 0.000 0.436 264 V N 5.642 125.625 119.914 0.114 0.000 2.389 264 V HA 0.302 4.422 4.120 -0.000 0.000 0.264 264 V C 0.629 176.770 176.094 0.078 0.000 1.049 264 V CA -0.346 62.028 62.300 0.123 0.000 0.932 264 V CB 0.806 32.771 31.823 0.237 0.000 1.011 264 V HN 0.785 nan 8.190 nan 0.000 0.475 265 R N 4.359 124.887 120.500 0.047 0.000 3.785 265 R HA 0.292 4.632 4.340 -0.000 0.000 0.255 265 R C 0.191 176.488 176.300 -0.006 0.000 1.485 265 R CA 0.064 56.175 56.100 0.019 0.000 1.555 265 R CB -0.202 30.108 30.300 0.017 0.000 1.362 265 R HN 0.942 nan 8.270 nan 0.000 0.702 266 D N -0.315 120.064 120.400 -0.036 0.000 3.333 266 D HA -0.046 4.594 4.640 -0.000 0.000 0.281 266 D C -0.808 175.378 176.300 -0.191 0.000 1.578 266 D CA -0.253 53.698 54.000 -0.081 0.000 0.857 266 D CB -0.676 40.091 40.800 -0.055 0.000 1.603 266 D HN -0.016 nan 8.370 nan 0.000 0.508 267 V N 3.168 122.965 119.914 -0.195 0.000 2.434 267 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 267 V C -1.349 174.525 176.094 -0.367 0.000 1.005 267 V CA -0.374 61.702 62.300 -0.375 0.000 1.089 267 V CB -0.158 31.580 31.823 -0.143 0.000 0.978 267 V HN 0.217 nan 8.190 nan 0.000 0.474 268 P HA 0.025 nan 4.420 nan 0.000 0.270 268 P C 0.110 177.317 177.300 -0.156 0.000 1.221 268 P CA -0.424 62.497 63.100 -0.298 0.000 0.788 268 P CB 0.586 32.103 31.700 -0.305 0.000 0.904 269 R N 0.872 121.330 120.500 -0.070 0.000 2.640 269 R HA 0.064 4.404 4.340 -0.000 0.000 0.270 269 R C -0.198 176.119 176.300 0.028 0.000 1.024 269 R CA -0.410 55.682 56.100 -0.013 0.000 1.085 269 R CB -0.155 30.148 30.300 0.005 0.000 0.963 269 R HN 0.311 nan 8.270 nan 0.000 0.426 270 L N 4.722 125.976 121.223 0.053 0.000 2.325 270 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 270 L C -0.914 176.007 176.870 0.084 0.000 1.089 270 L CA -0.026 54.869 54.840 0.091 0.000 0.836 270 L CB 0.801 42.905 42.059 0.075 0.000 1.184 270 L HN 0.583 nan 8.230 nan 0.000 0.444 271 E N 5.065 125.322 120.200 0.095 0.000 2.089 271 E HA 0.364 4.714 4.350 -0.000 0.000 0.284 271 E C 0.236 176.883 176.600 0.077 0.000 1.023 271 E CA -0.089 56.358 56.400 0.079 0.000 0.819 271 E CB 0.634 30.381 29.700 0.079 0.000 1.076 271 E HN 0.363 nan 8.360 nan 0.000 0.396 272 R N 2.515 123.046 120.500 0.052 0.000 2.569 272 R HA 0.189 4.529 4.340 -0.000 0.000 0.422 272 R C 0.352 176.653 176.300 0.002 0.000 0.980 272 R CA 0.471 56.589 56.100 0.031 0.000 1.164 272 R CB 0.298 30.603 30.300 0.007 0.000 1.520 272 R HN 0.890 nan 8.270 nan 0.000 0.567 273 G N 2.143 110.947 108.800 0.007 0.000 2.136 273 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 273 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 273 G C -0.311 174.566 174.900 -0.039 0.000 0.989 273 G CA 0.445 45.536 45.100 -0.014 0.000 0.682 273 G HN 0.415 nan 8.290 nan 0.000 0.522 274 Q N 0.643 120.418 119.800 -0.042 0.000 2.312 274 Q HA 0.591 4.931 4.340 -0.000 0.000 0.236 274 Q C -1.869 174.060 176.000 -0.117 0.000 0.965 274 Q CA -1.577 54.155 55.803 -0.118 0.000 0.894 274 Q CB 0.608 29.267 28.738 -0.130 0.000 1.225 274 Q HN 0.345 nan 8.270 nan 0.000 0.478 275 P HA 0.095 nan 4.420 nan 0.000 0.275 275 P C -0.678 176.603 177.300 -0.030 0.000 1.227 275 P CA -0.218 62.819 63.100 -0.104 0.000 0.781 275 P CB 1.003 32.646 31.700 -0.095 0.000 0.906 276 D N 0.792 121.211 120.400 0.031 0.000 2.194 276 D HA 0.100 4.740 4.640 -0.000 0.000 0.204 276 D C 0.713 177.054 176.300 0.068 0.000 0.964 276 D CA 1.163 55.205 54.000 0.071 0.000 0.846 276 D CB 0.052 40.874 40.800 0.036 0.000 0.962 276 D HN 0.516 nan 8.370 nan 0.000 0.490 277 A N -0.417 122.433 122.820 0.051 0.000 2.435 277 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 277 A C -1.263 176.371 177.584 0.084 0.000 1.064 277 A CA -0.334 51.738 52.037 0.058 0.000 0.727 277 A CB 2.010 21.029 19.000 0.032 0.000 1.284 277 A HN 0.070 nan 8.150 nan 0.000 0.415 278 A N 1.933 124.838 122.820 0.142 0.000 2.520 278 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 278 A C -0.982 176.690 177.584 0.147 0.000 1.051 278 A CA -0.550 51.575 52.037 0.146 0.000 0.690 278 A CB 1.154 20.272 19.000 0.197 0.000 1.281 278 A HN 0.705 nan 8.150 nan 0.000 0.402 279 M N 2.577 122.233 119.600 0.093 0.000 2.084 279 M HA 0.289 4.769 4.480 -0.000 0.000 0.351 279 M C -0.407 175.929 176.300 0.061 0.000 1.240 279 M CA -0.476 54.871 55.300 0.078 0.000 1.083 279 M CB 0.536 33.170 32.600 0.056 0.000 1.593 279 M HN 0.377 nan 8.290 nan 0.000 0.463 280 V N 6.066 126.011 119.914 0.051 0.000 2.432 280 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 280 V C 0.297 176.409 176.094 0.030 0.000 1.046 280 V CA -0.453 61.852 62.300 0.008 0.000 0.945 280 V CB 0.676 32.463 31.823 -0.059 0.000 0.992 280 V HN 0.692 nan 8.190 nan 0.000 0.471 281 L N 6.575 127.817 121.223 0.031 0.000 2.333 281 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 281 L C -1.982 174.916 176.870 0.046 0.000 1.010 281 L CA -1.859 53.007 54.840 0.044 0.000 0.818 281 L CB 2.683 44.764 42.059 0.036 0.000 1.306 281 L HN 0.398 nan 8.230 nan 0.000 0.430 282 P HA 0.059 nan 4.420 nan 0.000 0.225 282 P C -0.134 177.190 177.300 0.040 0.000 1.768 282 P CA -0.092 63.039 63.100 0.052 0.000 0.943 282 P CB -0.215 31.516 31.700 0.051 0.000 1.936 283 V N 1.726 121.661 119.914 0.036 0.000 2.617 283 V HA -0.073 4.047 4.120 -0.000 0.000 0.304 283 V C 1.071 177.183 176.094 0.030 0.000 1.040 283 V CA 0.410 62.726 62.300 0.028 0.000 1.149 283 V CB 0.773 32.609 31.823 0.022 0.000 0.914 283 V HN 0.109 nan 8.190 nan 0.000 0.487 284 V N 4.717 124.646 119.914 0.025 0.000 2.567 284 V HA 0.501 4.621 4.120 -0.000 0.000 0.289 284 V C 1.019 177.125 176.094 0.020 0.000 1.049 284 V CA -0.161 62.155 62.300 0.026 0.000 0.969 284 V CB 1.540 33.377 31.823 0.023 0.000 0.995 284 V HN 1.027 nan 8.190 nan 0.000 0.471 285 G N 4.373 113.187 108.800 0.023 0.000 2.432 285 G HA2 0.233 4.193 3.960 -0.000 0.000 0.239 285 G HA3 0.233 4.193 3.960 -0.000 0.000 0.239 285 G C -1.432 173.476 174.900 0.012 0.000 1.291 285 G CA -0.759 44.349 45.100 0.014 0.000 0.863 285 G HN 0.670 nan 8.290 nan 0.000 0.560 286 P HA 0.015 nan 4.420 nan 0.000 0.299 286 P C 1.137 178.442 177.300 0.009 0.000 1.515 286 P CA 0.546 63.648 63.100 0.004 0.000 0.770 286 P CB -0.080 31.618 31.700 -0.004 0.000 1.614 287 G N 0.455 109.265 108.800 0.017 0.000 3.311 287 G HA2 0.444 4.404 3.960 -0.000 0.000 0.169 287 G HA3 0.444 4.404 3.960 -0.000 0.000 0.169 287 G C -0.054 174.857 174.900 0.019 0.000 1.852 287 G CA 0.107 45.221 45.100 0.022 0.000 1.010 287 G HN 0.368 nan 8.290 nan 0.000 0.530 288 A N -1.080 121.753 122.820 0.021 0.000 2.304 288 A HA 0.695 5.015 4.320 -0.000 0.000 0.271 288 A C 0.086 177.680 177.584 0.016 0.000 1.091 288 A CA 0.052 52.099 52.037 0.017 0.000 0.812 288 A CB 0.583 19.593 19.000 0.017 0.000 1.056 288 A HN 0.560 nan 8.150 nan 0.000 0.489 294 G N 2.044 110.849 108.800 0.009 0.000 4.757 294 G HA2 0.268 4.228 3.960 -0.000 0.000 0.303 294 G HA3 0.268 4.228 3.960 -0.000 0.000 0.303 294 G C 0.118 175.023 174.900 0.009 0.000 1.318 294 G CA -0.461 44.644 45.100 0.009 0.000 1.020 294 G HN 0.252 nan 8.290 nan 0.000 0.589 295 M N 0.593 120.200 119.600 0.012 0.000 2.228 295 M HA 0.260 4.740 4.480 -0.000 0.000 0.351 295 M C 0.965 177.273 176.300 0.013 0.000 1.233 295 M CA 0.463 55.771 55.300 0.013 0.000 1.129 295 M CB 1.384 33.995 32.600 0.018 0.000 1.604 295 M HN 0.113 nan 8.290 nan 0.000 0.457 296 K N 1.396 121.802 120.400 0.011 0.000 2.412 296 K HA 0.442 4.762 4.320 -0.000 0.000 0.201 296 K C 0.548 177.155 176.600 0.012 0.000 1.275 296 K CA 0.268 56.562 56.287 0.011 0.000 0.910 296 K CB 1.070 33.574 32.500 0.007 0.000 1.346 296 K HN 0.940 nan 8.250 nan 0.000 0.490 297 G N 0.375 109.179 108.800 0.007 0.000 2.348 297 G HA2 0.247 4.207 3.960 -0.000 0.000 0.606 297 G HA3 0.247 4.207 3.960 -0.000 0.000 0.606 297 G C -0.623 174.270 174.900 -0.012 0.000 1.466 297 G CA -0.334 44.769 45.100 0.004 0.000 0.950 297 G HN 0.153 nan 8.290 nan 0.000 0.657 298 A N 0.901 123.702 122.820 -0.031 0.000 2.508 298 A HA 0.675 4.995 4.320 -0.000 0.000 0.250 298 A C 0.715 178.246 177.584 -0.089 0.000 1.208 298 A CA 0.879 52.886 52.037 -0.051 0.000 0.960 298 A CB 0.175 19.143 19.000 -0.054 0.000 1.099 298 A HN 0.732 nan 8.150 nan 0.000 0.542 299 M N 0.282 119.814 119.600 -0.112 0.000 2.619 299 M HA 0.402 4.882 4.480 -0.000 0.000 0.297 299 M C -0.842 175.423 176.300 -0.059 0.000 1.229 299 M CA -0.533 54.649 55.300 -0.197 0.000 0.860 299 M CB 1.500 33.749 32.600 -0.585 0.000 1.741 299 M HN 0.060 nan 8.290 nan 0.000 0.462 300 K N 1.881 122.279 120.400 -0.003 0.000 2.380 300 K HA 0.212 4.532 4.320 -0.000 0.000 0.267 300 K C -2.143 174.577 176.600 0.201 0.000 0.990 300 K CA -0.958 55.382 56.287 0.089 0.000 0.946 300 K CB -0.248 32.314 32.500 0.103 0.000 0.937 300 K HN 0.346 nan 8.250 nan 0.000 0.491 301 P HA 0.051 nan 4.420 nan 0.000 0.282 301 P C -0.693 176.701 177.300 0.156 0.000 1.286 301 P CA -0.351 62.845 63.100 0.161 0.000 0.777 301 P CB 0.508 32.264 31.700 0.094 0.000 1.184 302 V N -0.235 119.732 119.914 0.089 0.000 2.443 302 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 302 V C 0.274 176.412 176.094 0.074 0.000 1.021 302 V CA -0.916 61.403 62.300 0.032 0.000 0.848 302 V CB 0.987 32.772 31.823 -0.063 0.000 0.998 302 V HN 0.730 nan 8.190 nan 0.000 0.424 303 A N 5.162 128.029 122.820 0.079 0.000 2.409 303 A HA 0.685 5.005 4.320 -0.000 0.000 0.262 303 A C -0.900 176.792 177.584 0.180 0.000 1.113 303 A CA 0.052 52.153 52.037 0.107 0.000 0.790 303 A CB 0.065 19.104 19.000 0.064 0.000 1.046 303 A HN 0.808 nan 8.150 nan 0.000 0.496 304 F N 3.660 123.631 119.950 0.034 0.000 2.460 304 F HA 0.360 4.887 4.527 -0.000 0.000 0.341 304 F C -0.099 175.769 175.800 0.113 0.000 1.130 304 F CA -1.224 56.808 58.000 0.054 0.000 0.962 304 F CB 1.352 40.361 39.000 0.014 0.000 1.171 304 F HN 0.566 nan 8.300 nan 0.000 0.436 305 N N 5.298 123.719 118.700 -0.465 0.000 2.421 305 N HA -0.026 4.714 4.740 -0.000 0.000 0.260 305 N C 0.995 176.148 175.510 -0.594 0.000 1.173 305 N CA 0.518 53.351 53.050 -0.361 0.000 0.960 305 N CB -0.089 38.278 38.487 -0.200 0.000 1.273 305 N HN 0.836 nan 8.380 nan 0.000 0.497 306 H N 3.738 122.543 119.070 -0.442 0.000 2.372 306 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 306 H C 1.465 176.760 175.328 -0.054 0.000 1.065 306 H CA 1.211 57.123 56.048 -0.227 0.000 1.364 306 H CB 0.527 30.324 29.762 0.058 0.000 1.406 306 H HN 0.538 nan 8.280 nan 0.000 0.521 307 K N 0.653 121.078 120.400 0.042 0.000 2.097 307 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 307 K C 2.068 178.628 176.600 -0.067 0.000 1.049 307 K CA 1.240 57.540 56.287 0.021 0.000 0.933 307 K CB 0.115 32.632 32.500 0.028 0.000 0.717 307 K HN 0.096 nan 8.250 nan 0.000 0.442 308 V N 0.618 120.456 119.914 -0.126 0.000 2.548 308 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 308 V C 1.627 177.584 176.094 -0.229 0.000 1.055 308 V CA 1.810 63.997 62.300 -0.188 0.000 1.065 308 V CB -0.580 31.089 31.823 -0.258 0.000 0.681 308 V HN 0.390 nan 8.190 nan 0.000 0.462 309 H N -0.227 118.717 119.070 -0.210 0.000 2.470 309 H HA -0.020 4.536 4.556 -0.000 0.000 0.289 309 H C 2.303 177.557 175.328 -0.124 0.000 1.033 309 H CA 1.138 57.102 56.048 -0.141 0.000 1.331 309 H CB 0.139 29.832 29.762 -0.114 0.000 1.414 309 H HN 0.491 nan 8.280 nan 0.000 0.545 310 E N 0.355 120.516 120.200 -0.066 0.000 2.077 310 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 310 E C 2.323 178.911 176.600 -0.020 0.000 0.989 310 E CA 0.912 57.284 56.400 -0.048 0.000 0.800 310 E CB -0.037 29.642 29.700 -0.035 0.000 0.746 310 E HN 0.513 nan 8.360 nan 0.000 0.452 311 A N 1.111 123.908 122.820 -0.039 0.000 1.929 311 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 311 A C 2.247 179.811 177.584 -0.034 0.000 1.176 311 A CA 1.364 53.378 52.037 -0.038 0.000 0.628 311 A CB -0.304 18.663 19.000 -0.054 0.000 0.816 311 A HN 0.263 nan 8.150 nan 0.000 0.444 312 A N -1.168 121.627 122.820 -0.042 0.000 2.238 312 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 312 A C 1.185 178.772 177.584 0.006 0.000 1.177 312 A CA 0.844 52.862 52.037 -0.032 0.000 0.804 312 A CB -0.304 18.656 19.000 -0.067 0.000 0.823 312 A HN 0.391 nan 8.150 nan 0.000 0.482 313 S N -0.967 114.744 115.700 0.019 0.000 2.537 313 S HA 0.373 4.843 4.470 -0.000 0.000 0.301 313 S C 0.704 175.319 174.600 0.026 0.000 1.092 313 S CA -0.772 57.448 58.200 0.034 0.000 1.048 313 S CB 0.775 64.007 63.200 0.053 0.000 1.053 313 S HN 0.350 nan 8.310 nan 0.000 0.501 314 N N 1.445 120.162 118.700 0.029 0.000 2.216 314 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 314 N C 0.545 176.073 175.510 0.030 0.000 1.017 314 N CA 1.188 54.255 53.050 0.028 0.000 0.861 314 N CB -0.065 38.440 38.487 0.030 0.000 0.986 314 N HN 0.838 nan 8.380 nan 0.000 0.428 315 T N -3.947 110.629 114.554 0.036 0.000 2.883 315 T HA 0.334 4.684 4.350 -0.000 0.000 0.301 315 T C 1.152 175.891 174.700 0.066 0.000 1.158 315 T CA -0.841 61.283 62.100 0.040 0.000 1.007 315 T CB 1.237 70.131 68.868 0.043 0.000 1.186 315 T HN 0.094 nan 8.240 nan 0.000 0.499 316 C N 0.429 119.779 119.300 0.083 0.000 2.446 316 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 316 C C 2.731 177.842 174.990 0.201 0.000 1.275 316 C CA 0.650 59.772 59.018 0.172 0.000 1.727 316 C CB -1.374 26.454 27.740 0.147 0.000 2.010 316 C HN 1.068 nan 8.230 nan 0.000 0.486 317 R N 1.528 122.109 120.500 0.135 0.000 2.241 317 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 317 R C 2.118 178.489 176.300 0.119 0.000 1.101 317 R CA 1.214 57.395 56.100 0.137 0.000 0.995 317 R CB -0.308 30.050 30.300 0.097 0.000 0.870 317 R HN 0.514 nan 8.270 nan 0.000 0.463 318 A N -0.013 122.857 122.820 0.084 0.000 1.917 318 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 318 A C 2.224 179.826 177.584 0.029 0.000 1.182 318 A CA 1.802 53.870 52.037 0.051 0.000 0.633 318 A CB -0.661 18.362 19.000 0.037 0.000 0.819 318 A HN 0.582 nan 8.150 nan 0.000 0.448 319 C N -2.246 117.054 119.300 -0.000 0.000 2.520 319 C HA 0.178 4.638 4.460 -0.000 0.000 0.291 319 C C 1.136 176.071 174.990 -0.092 0.000 1.364 319 C CA -0.379 58.574 59.018 -0.107 0.000 1.781 319 C CB -0.931 26.660 27.740 -0.247 0.000 2.171 319 C HN 0.595 nan 8.230 nan 0.000 0.516 320 H N 2.115 121.237 119.070 0.087 0.000 3.195 320 H HA 0.045 4.601 4.556 -0.000 0.000 0.241 320 H C 1.105 176.452 175.328 0.031 0.000 1.823 320 H CA 0.481 56.556 56.048 0.046 0.000 1.466 320 H CB -0.594 29.184 29.762 0.028 0.000 1.819 320 H HN 0.790 nan 8.280 nan 0.000 0.575 321 H N -1.734 117.375 119.070 0.065 0.000 2.529 321 H HA 0.017 4.573 4.556 -0.000 0.000 0.277 321 H C 1.176 176.535 175.328 0.051 0.000 0.999 321 H CA 0.413 56.489 56.048 0.048 0.000 1.256 321 H CB 0.204 29.978 29.762 0.021 0.000 1.402 321 H HN 0.169 nan 8.280 nan 0.000 0.566 322 V N 0.106 119.823 119.914 -0.329 0.000 2.599 322 V HA 0.134 4.254 4.120 -0.000 0.000 0.237 322 V C 0.625 176.670 176.094 -0.081 0.000 1.081 322 V CA 1.188 63.371 62.300 -0.195 0.000 1.107 322 V CB 0.108 31.761 31.823 -0.283 0.000 0.808 322 V HN 0.578 nan 8.190 nan 0.000 0.486 323 K N -0.545 119.811 120.400 -0.072 0.000 2.555 323 K HA 0.505 4.824 4.320 -0.000 0.000 0.279 323 K C -1.334 175.257 176.600 -0.016 0.000 0.986 323 K CA -0.877 55.390 56.287 -0.034 0.000 0.880 323 K CB 2.001 34.470 32.500 -0.051 0.000 1.474 323 K HN 0.019 nan 8.250 nan 0.000 0.433 324 I N 2.475 122.995 120.570 -0.083 0.000 2.460 324 I HA 0.034 4.204 4.170 -0.000 0.000 0.297 324 I C -0.225 175.781 176.117 -0.184 0.000 1.139 324 I CA 0.562 61.699 61.300 -0.272 0.000 1.340 324 I CB -0.196 37.612 38.000 -0.321 0.000 1.444 324 I HN 0.675 nan 8.210 nan 0.000 0.557 325 D N 5.180 125.532 120.400 -0.081 0.000 3.603 325 D HA 0.298 4.938 4.640 -0.000 0.000 0.280 325 D C -1.078 175.260 176.300 0.062 0.000 1.435 325 D CA -0.303 53.678 54.000 -0.031 0.000 1.005 325 D CB 0.994 41.780 40.800 -0.024 0.000 1.321 325 D HN 0.388 nan 8.370 nan 0.000 0.639 326 N N -0.242 118.489 118.700 0.053 0.000 2.265 326 N HA 0.191 4.931 4.740 -0.000 0.000 0.300 326 N C 0.585 176.125 175.510 0.050 0.000 1.148 326 N CA -0.398 52.697 53.050 0.075 0.000 0.772 326 N CB 1.303 39.812 38.487 0.036 0.000 1.434 326 N HN 0.495 nan 8.380 nan 0.000 0.481 327 C N 0.149 119.479 119.300 0.049 0.000 2.425 327 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 327 C C 2.444 177.485 174.990 0.086 0.000 1.280 327 C CA 1.510 60.580 59.018 0.087 0.000 1.744 327 C CB -1.646 26.120 27.740 0.044 0.000 1.989 327 C HN 0.911 nan 8.230 nan 0.000 0.491 328 T N -1.321 113.259 114.554 0.044 0.000 3.163 328 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 328 T C 1.277 175.976 174.700 -0.003 0.000 1.156 328 T CA 1.526 63.647 62.100 0.036 0.000 1.072 328 T CB -0.688 68.195 68.868 0.025 0.000 0.937 328 T HN 0.534 nan 8.240 nan 0.000 0.528 329 T N 1.128 115.669 114.554 -0.022 0.000 2.684 329 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 329 T C 1.968 176.605 174.700 -0.105 0.000 1.036 329 T CA 1.590 63.657 62.100 -0.054 0.000 1.148 329 T CB -0.566 68.267 68.868 -0.057 0.000 0.863 329 T HN 0.579 nan 8.240 nan 0.000 0.436 330 C N -0.192 119.005 119.300 -0.171 0.000 3.019 330 C HA 0.236 4.696 4.460 -0.000 0.000 0.295 330 C C 0.583 175.311 174.990 -0.437 0.000 1.256 330 C CA -0.615 58.204 59.018 -0.332 0.000 1.706 330 C CB -0.417 27.053 27.740 -0.449 0.000 2.153 330 C HN 0.517 nan 8.230 nan 0.000 0.618 331 H N 1.658 120.709 119.070 -0.032 0.000 2.685 331 H HA 0.377 4.933 4.556 -0.000 0.000 0.307 331 H C 0.121 175.446 175.328 -0.005 0.000 1.017 331 H CA 0.312 56.350 56.048 -0.016 0.000 1.237 331 H CB 1.049 30.807 29.762 -0.007 0.000 1.409 331 H HN 0.389 nan 8.280 nan 0.000 0.488 332 T N -1.021 113.593 114.554 0.101 0.000 2.905 332 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 332 T C 1.487 176.236 174.700 0.082 0.000 1.031 332 T CA -0.996 61.147 62.100 0.071 0.000 1.002 332 T CB 1.421 70.313 68.868 0.040 0.000 1.200 332 T HN 0.364 nan 8.240 nan 0.000 0.560 333 L N 0.580 121.842 121.223 0.064 0.000 2.079 333 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 333 L C 2.100 179.009 176.870 0.066 0.000 1.081 333 L CA 2.000 56.876 54.840 0.060 0.000 0.752 333 L CB -0.338 41.749 42.059 0.046 0.000 0.896 333 L HN 0.841 nan 8.230 nan 0.000 0.433 334 E N -1.012 119.231 120.200 0.072 0.000 2.473 334 E HA 0.299 4.649 4.350 -0.000 0.000 0.204 334 E C 0.622 177.304 176.600 0.137 0.000 0.994 334 E CA 0.493 56.945 56.400 0.086 0.000 0.945 334 E CB 0.134 29.878 29.700 0.073 0.000 0.990 334 E HN 0.287 nan 8.360 nan 0.000 0.493 335 G N 0.185 109.066 108.800 0.135 0.000 2.879 335 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 335 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 335 G C -0.318 174.681 174.900 0.165 0.000 1.115 335 G CA -0.497 44.706 45.100 0.172 0.000 0.770 335 G HN 0.816 nan 8.290 nan 0.000 0.601 336 V N 0.688 120.519 119.914 -0.138 0.000 2.925 336 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 336 V C 1.588 177.050 176.094 -1.054 0.000 1.104 336 V CA 0.002 62.068 62.300 -0.390 0.000 0.954 336 V CB 1.784 33.490 31.823 -0.194 0.000 1.022 336 V HN 1.247 nan 8.190 nan 0.000 0.427 337 K N 1.089 120.759 120.400 -1.217 0.000 2.097 337 K HA -0.289 4.031 4.320 -0.000 0.000 0.214 337 K C 1.235 177.507 176.600 -0.546 0.000 1.052 337 K CA 2.829 58.523 56.287 -0.988 0.000 0.932 337 K CB -0.437 31.891 32.500 -0.287 0.000 0.716 337 K HN 0.909 nan 8.250 nan 0.000 0.455 338 D N -0.479 119.698 120.400 -0.371 0.000 2.351 338 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 338 D C 1.208 177.335 176.300 -0.289 0.000 0.968 338 D CA 1.232 55.078 54.000 -0.256 0.000 0.899 338 D CB -0.098 40.584 40.800 -0.196 0.000 0.907 338 D HN 0.547 nan 8.370 nan 0.000 0.514 339 G N -0.270 108.300 108.800 -0.383 0.000 3.774 339 G HA2 0.038 3.998 3.960 -0.000 0.000 0.287 339 G HA3 0.038 3.998 3.960 -0.000 0.000 0.287 339 G C 0.401 175.172 174.900 -0.215 0.000 1.030 339 G CA -0.450 44.426 45.100 -0.373 0.000 0.824 339 G HN 0.042 nan 8.290 nan 0.000 0.518 340 N N -0.527 118.019 118.700 -0.256 0.000 2.678 340 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 340 N C 0.516 176.075 175.510 0.082 0.000 1.119 340 N CA 0.988 53.992 53.050 -0.077 0.000 0.718 340 N CB -1.216 37.301 38.487 0.051 0.000 1.060 340 N HN 0.455 nan 8.380 nan 0.000 0.552 341 F N -4.836 115.132 119.950 0.031 0.000 2.871 341 F HA -0.291 4.236 4.527 -0.000 0.000 0.326 341 F C 0.246 176.097 175.800 0.085 0.000 0.675 341 F CA 0.504 58.531 58.000 0.046 0.000 1.188 341 F CB -1.855 37.162 39.000 0.029 0.000 1.567 341 F HN -0.054 nan 8.300 nan 0.000 0.325 342 V N 2.806 122.858 119.914 0.230 0.000 2.420 342 V HA -0.073 4.047 4.120 -0.000 0.000 0.274 342 V C 0.972 177.238 176.094 0.286 0.000 1.003 342 V CA 0.415 62.856 62.300 0.236 0.000 1.092 342 V CB 0.287 32.268 31.823 0.264 0.000 1.002 342 V HN 0.188 nan 8.190 nan 0.000 0.473 343 Q N 3.215 123.121 119.800 0.176 0.000 2.535 343 Q HA 0.210 4.550 4.340 -0.000 0.000 0.228 343 Q C 1.447 177.505 176.000 0.097 0.000 1.062 343 Q CA -0.368 55.524 55.803 0.148 0.000 0.967 343 Q CB 1.193 29.994 28.738 0.105 0.000 1.273 343 Q HN 0.724 nan 8.270 nan 0.000 0.554 344 I N 0.123 120.750 120.570 0.095 0.000 2.439 344 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 344 I C 2.255 178.400 176.117 0.046 0.000 1.139 344 I CA 1.152 62.482 61.300 0.050 0.000 1.438 344 I CB 0.003 38.049 38.000 0.076 0.000 1.085 344 I HN 0.797 nan 8.210 nan 0.000 0.427 345 E N 1.269 121.532 120.200 0.105 0.000 2.058 345 E HA -0.349 4.001 4.350 -0.000 0.000 0.194 345 E C 2.207 178.943 176.600 0.228 0.000 0.997 345 E CA 1.746 58.271 56.400 0.208 0.000 0.801 345 E CB -0.101 29.651 29.700 0.086 0.000 0.746 345 E HN 0.420 nan 8.360 nan 0.000 0.450 346 K N -0.034 120.413 120.400 0.078 0.000 2.097 346 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 346 K C 1.946 178.512 176.600 -0.056 0.000 1.050 346 K CA 1.183 57.487 56.287 0.028 0.000 0.938 346 K CB -0.181 32.326 32.500 0.012 0.000 0.718 346 K HN 0.168 nan 8.250 nan 0.000 0.442 347 A N 0.338 123.060 122.820 -0.163 0.000 2.067 347 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 347 A C 1.777 179.200 177.584 -0.269 0.000 1.158 347 A CA 1.046 52.877 52.037 -0.343 0.000 0.661 347 A CB -0.150 18.430 19.000 -0.699 0.000 0.801 347 A HN 0.302 nan 8.150 nan 0.000 0.452 348 M N -1.782 117.689 119.600 -0.215 0.000 2.382 348 M HA 0.180 4.660 4.480 -0.000 0.000 0.247 348 M C 0.741 176.712 176.300 -0.548 0.000 1.104 348 M CA 0.847 55.914 55.300 -0.387 0.000 1.030 348 M CB -0.669 31.674 32.600 -0.428 0.000 1.424 348 M HN 0.590 nan 8.290 nan 0.000 0.486 349 H N -1.799 117.214 119.070 -0.095 0.000 3.457 349 H HA 0.249 4.805 4.556 -0.000 0.000 0.255 349 H C 0.283 175.569 175.328 -0.071 0.000 1.082 349 H CA -0.289 55.719 56.048 -0.067 0.000 1.189 349 H CB 0.456 30.205 29.762 -0.023 0.000 1.511 349 H HN 0.075 nan 8.280 nan 0.000 0.527 350 Q N 3.434 123.246 119.800 0.019 0.000 2.804 350 Q HA -0.072 4.268 4.340 -0.000 0.000 0.334 350 Q C -1.527 174.458 176.000 -0.025 0.000 1.105 350 Q CA -0.151 55.645 55.803 -0.012 0.000 1.128 350 Q CB 0.469 29.176 28.738 -0.051 0.000 0.972 350 Q HN 0.445 nan 8.270 nan 0.000 0.403 351 P HA -0.146 nan 4.420 nan 0.000 0.225 351 P C 0.514 177.798 177.300 -0.026 0.000 1.148 351 P CA 0.812 63.904 63.100 -0.014 0.000 0.779 351 P CB 0.487 32.187 31.700 -0.000 0.000 0.780 352 D N -0.658 119.726 120.400 -0.028 0.000 2.323 352 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 352 D C 0.360 176.634 176.300 -0.043 0.000 0.973 352 D CA 0.679 54.662 54.000 -0.029 0.000 0.874 352 D CB 0.156 40.942 40.800 -0.024 0.000 0.930 352 D HN 0.079 nan 8.370 nan 0.000 0.521 353 S N 0.019 115.683 115.700 -0.061 0.000 2.478 353 S HA 0.224 4.694 4.470 -0.000 0.000 0.312 353 S C 1.092 175.635 174.600 -0.095 0.000 1.094 353 S CA -0.654 57.496 58.200 -0.082 0.000 1.081 353 S CB 0.730 63.867 63.200 -0.105 0.000 1.007 353 S HN -0.153 nan 8.310 nan 0.000 0.475 354 M N 3.953 123.503 119.600 -0.084 0.000 2.358 354 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 354 M C 1.337 177.573 176.300 -0.107 0.000 1.064 354 M CA 1.349 56.602 55.300 -0.078 0.000 1.093 354 M CB -1.102 31.467 32.600 -0.052 0.000 1.401 354 M HN 0.609 nan 8.290 nan 0.000 0.440 355 K N 0.238 120.553 120.400 -0.143 0.000 2.365 355 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 355 K C 0.934 177.412 176.600 -0.203 0.000 1.042 355 K CA 0.166 56.347 56.287 -0.175 0.000 0.987 355 K CB 0.142 32.491 32.500 -0.252 0.000 0.779 355 K HN 0.317 nan 8.250 nan 0.000 0.484 356 S N -1.157 114.422 115.700 -0.202 0.000 2.617 356 S HA 0.121 4.591 4.470 -0.000 0.000 0.283 356 S C 1.390 175.814 174.600 -0.293 0.000 1.189 356 S CA -1.056 56.999 58.200 -0.241 0.000 1.036 356 S CB 1.441 64.523 63.200 -0.198 0.000 1.014 356 S HN 0.188 nan 8.310 nan 0.000 0.522 357 C N 1.616 120.693 119.300 -0.372 0.000 2.396 357 C HA -0.099 4.361 4.460 -0.000 0.000 0.281 357 C C 2.759 177.377 174.990 -0.620 0.000 1.208 357 C CA 0.890 59.608 59.018 -0.499 0.000 1.754 357 C CB -1.735 25.750 27.740 -0.425 0.000 2.044 357 C HN 0.823 nan 8.230 nan 0.000 0.449 358 V N 1.504 121.198 119.914 -0.367 0.000 2.407 358 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 358 V C 2.606 178.605 176.094 -0.157 0.000 1.055 358 V CA 2.312 64.491 62.300 -0.202 0.000 1.049 358 V CB -1.679 30.121 31.823 -0.038 0.000 0.662 358 V HN 0.736 nan 8.190 nan 0.000 0.455 359 G N -1.144 107.561 108.800 -0.158 0.000 2.511 359 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.216 359 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.216 359 G C 1.918 176.761 174.900 -0.095 0.000 1.218 359 G CA 1.210 46.247 45.100 -0.106 0.000 0.788 359 G HN 0.516 nan 8.290 nan 0.000 0.560 360 C N 0.486 119.710 119.300 -0.126 0.000 2.398 360 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 360 C C 2.622 177.629 174.990 0.029 0.000 1.222 360 C CA 1.648 60.633 59.018 -0.055 0.000 1.746 360 C CB -1.515 26.193 27.740 -0.054 0.000 2.039 360 C HN 0.636 nan 8.230 nan 0.000 0.470 361 H N -0.116 118.904 119.070 -0.084 0.000 2.387 361 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 361 H C 1.947 177.173 175.328 -0.169 0.000 1.099 361 H CA 1.547 57.511 56.048 -0.140 0.000 1.315 361 H CB -0.154 29.470 29.762 -0.229 0.000 1.380 361 H HN 0.510 nan 8.280 nan 0.000 0.513 362 N N 0.594 119.286 118.700 -0.013 0.000 2.205 362 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 362 N C 2.010 177.486 175.510 -0.057 0.000 1.015 362 N CA 1.055 54.070 53.050 -0.058 0.000 0.862 362 N CB -0.178 38.285 38.487 -0.040 0.000 0.986 362 N HN 0.394 nan 8.380 nan 0.000 0.429 363 Q N 0.901 120.680 119.800 -0.034 0.000 2.137 363 Q HA 0.067 4.407 4.340 -0.000 0.000 0.198 363 Q C 1.319 177.299 176.000 -0.033 0.000 0.960 363 Q CA 1.221 57.008 55.803 -0.027 0.000 0.847 363 Q CB 0.070 28.798 28.738 -0.017 0.000 0.915 363 Q HN -0.031 nan 8.270 nan 0.000 0.448 364 K N -0.359 120.021 120.400 -0.034 0.000 2.280 364 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 364 K C 1.632 178.182 176.600 -0.082 0.000 1.047 364 K CA 0.638 56.899 56.287 -0.043 0.000 0.942 364 K CB -0.335 32.143 32.500 -0.036 0.000 0.739 364 K HN 0.132 nan 8.250 nan 0.000 0.457 365 V N 1.844 121.676 119.914 -0.136 0.000 3.510 365 V HA -0.097 4.023 4.120 -0.000 0.000 0.270 365 V C 1.828 177.870 176.094 -0.087 0.000 1.201 365 V CA 0.966 63.136 62.300 -0.216 0.000 1.166 365 V CB -0.304 31.230 31.823 -0.482 0.000 0.825 365 V HN 0.300 nan 8.190 nan 0.000 0.484 366 Q N 0.251 120.025 119.800 -0.042 0.000 2.432 366 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 366 Q C 1.172 177.177 176.000 0.009 0.000 0.945 366 Q CA 0.500 56.303 55.803 -0.001 0.000 0.924 366 Q CB -0.058 28.679 28.738 -0.001 0.000 1.016 366 Q HN 0.601 nan 8.270 nan 0.000 0.503 367 A N 2.685 125.504 122.820 -0.002 0.000 2.565 367 A HA 0.072 4.392 4.320 -0.000 0.000 0.237 367 A C -1.419 176.178 177.584 0.021 0.000 1.053 367 A CA -0.867 51.173 52.037 0.005 0.000 0.755 367 A CB 0.019 19.016 19.000 -0.004 0.000 0.980 367 A HN -0.012 nan 8.150 nan 0.000 0.506 368 P HA -0.262 nan 4.420 nan 0.000 0.218 368 P C 1.560 178.876 177.300 0.026 0.000 1.152 368 P CA 2.557 65.669 63.100 0.021 0.000 0.857 368 P CB 0.137 31.843 31.700 0.010 0.000 0.787 369 A N -1.626 121.208 122.820 0.023 0.000 1.968 369 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 369 A C 2.162 179.783 177.584 0.062 0.000 1.169 369 A CA 1.593 53.647 52.037 0.028 0.000 0.638 369 A CB -1.472 17.539 19.000 0.019 0.000 0.812 369 A HN 0.268 nan 8.150 nan 0.000 0.446 370 C N -1.463 117.885 119.300 0.081 0.000 2.551 370 C HA 0.402 4.862 4.460 -0.000 0.000 0.277 370 C C 3.014 178.118 174.990 0.191 0.000 1.349 370 C CA -0.016 59.099 59.018 0.163 0.000 1.750 370 C CB -0.884 26.921 27.740 0.109 0.000 2.058 370 C HN 0.684 nan 8.230 nan 0.000 0.518 371 A N 1.401 124.291 122.820 0.116 0.000 2.067 371 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 371 A C 2.278 179.933 177.584 0.118 0.000 1.158 371 A CA 1.804 53.911 52.037 0.116 0.000 0.661 371 A CB -0.892 18.151 19.000 0.071 0.000 0.801 371 A HN 0.541 nan 8.150 nan 0.000 0.452 372 G N -0.863 107.990 108.800 0.089 0.000 2.404 372 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 372 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 372 G C 1.568 176.502 174.900 0.056 0.000 1.174 372 G CA 1.311 46.448 45.100 0.061 0.000 0.780 372 G HN 0.506 nan 8.290 nan 0.000 0.537 373 C N -0.395 118.928 119.300 0.039 0.000 2.476 373 C HA 0.101 4.561 4.460 -0.000 0.000 0.278 373 C C 2.510 177.527 174.990 0.044 0.000 1.274 373 C CA 0.556 59.571 59.018 -0.005 0.000 1.713 373 C CB -0.978 26.688 27.740 -0.124 0.000 2.039 373 C HN 0.479 nan 8.230 nan 0.000 0.484 374 H N 0.138 119.273 119.070 0.108 0.000 2.462 374 H HA -0.002 4.554 4.556 -0.000 0.000 0.292 374 H C 2.441 177.819 175.328 0.082 0.000 1.049 374 H CA 1.562 57.665 56.048 0.092 0.000 1.334 374 H CB -0.528 29.274 29.762 0.066 0.000 1.404 374 H HN 0.553 nan 8.280 nan 0.000 0.544 375 G N -0.047 108.872 108.800 0.199 0.000 2.422 375 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 375 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 375 G C 1.585 176.571 174.900 0.143 0.000 1.140 375 G CA 0.252 45.437 45.100 0.142 0.000 0.775 375 G HN 0.368 nan 8.290 nan 0.000 0.545 376 F N 0.940 120.896 119.950 0.011 0.000 2.234 376 F HA 0.210 4.737 4.527 -0.000 0.000 0.296 376 F C 2.539 178.342 175.800 0.006 0.000 1.089 376 F CA 1.056 59.046 58.000 -0.017 0.000 1.343 376 F CB 0.016 38.973 39.000 -0.072 0.000 1.040 376 F HN 0.054 nan 8.300 nan 0.000 0.498 377 M N -0.135 119.436 119.600 -0.049 0.000 2.319 377 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 377 M C 0.742 177.001 176.300 -0.068 0.000 1.068 377 M CA 1.198 56.433 55.300 -0.108 0.000 1.118 377 M CB -0.112 32.490 32.600 0.003 0.000 1.395 377 M HN 0.007 nan 8.290 nan 0.000 0.435 378 K N 0.125 120.522 120.400 -0.005 0.000 3.235 378 K HA -0.142 4.178 4.320 -0.000 0.000 0.273 378 K C 0.368 176.992 176.600 0.039 0.000 1.183 378 K CA 0.561 56.852 56.287 0.006 0.000 0.807 378 K CB -1.573 30.902 32.500 -0.041 0.000 1.297 378 K HN 0.279 nan 8.250 nan 0.000 0.508 379 T N -1.523 113.089 114.554 0.097 0.000 2.759 379 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 379 T C 1.599 176.329 174.700 0.049 0.000 1.042 379 T CA 1.596 63.763 62.100 0.112 0.000 1.140 379 T CB -0.067 68.927 68.868 0.211 0.000 0.864 379 T HN 0.593 nan 8.240 nan 0.000 0.455 380 G N -0.273 108.544 108.800 0.028 0.000 3.042 380 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 380 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 380 G C 1.019 175.924 174.900 0.009 0.000 1.166 380 G CA 0.460 45.566 45.100 0.010 0.000 0.767 380 G HN 0.534 nan 8.290 nan 0.000 0.546 381 A N 0.023 122.850 122.820 0.011 0.000 2.469 381 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 381 A C 0.846 178.430 177.584 -0.000 0.000 1.221 381 A CA -0.102 51.937 52.037 0.004 0.000 0.946 381 A CB 0.182 19.183 19.000 0.002 0.000 1.049 381 A HN 0.411 nan 8.150 nan 0.000 0.529 382 K N 0.059 120.462 120.400 0.004 0.000 2.444 382 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 382 K C -3.157 173.448 176.600 0.008 0.000 0.993 382 K CA -2.059 54.228 56.287 0.001 0.000 0.847 382 K CB 1.192 33.689 32.500 -0.004 0.000 1.340 382 K HN -0.106 nan 8.250 nan 0.000 0.446 383 P HA -0.045 nan 4.420 nan 0.000 0.271 383 P C -0.922 176.393 177.300 0.024 0.000 1.220 383 P CA -0.053 63.053 63.100 0.010 0.000 0.768 383 P CB 0.800 32.501 31.700 0.002 0.000 0.848 384 Q N 4.531 124.353 119.800 0.037 0.000 2.300 384 Q HA 0.110 4.450 4.340 -0.000 0.000 0.280 384 Q C -1.614 174.426 176.000 0.066 0.000 1.033 384 Q CA -1.361 54.478 55.803 0.060 0.000 0.903 384 Q CB 0.102 28.889 28.738 0.081 0.000 1.195 384 Q HN 0.367 nan 8.270 nan 0.000 0.386 385 P HA -0.105 nan 4.420 nan 0.000 0.268 385 P C -0.316 177.040 177.300 0.093 0.000 1.208 385 P CA 0.277 63.424 63.100 0.077 0.000 0.777 385 P CB 0.639 32.391 31.700 0.087 0.000 0.875 386 E N 0.918 121.163 120.200 0.075 0.000 2.427 386 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 386 E C 1.679 178.337 176.600 0.097 0.000 1.028 386 E CA 0.578 57.025 56.400 0.078 0.000 0.864 386 E CB -0.123 29.607 29.700 0.051 0.000 0.813 386 E HN 0.532 nan 8.360 nan 0.000 0.514 387 A N 0.844 123.726 122.820 0.103 0.000 2.015 387 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 387 A C 2.247 179.923 177.584 0.153 0.000 1.163 387 A CA 1.330 53.434 52.037 0.112 0.000 0.646 387 A CB -0.306 18.757 19.000 0.106 0.000 0.806 387 A HN 0.340 nan 8.150 nan 0.000 0.448 388 A N -1.230 121.710 122.820 0.200 0.000 2.072 388 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 388 A C 2.112 179.871 177.584 0.291 0.000 1.156 388 A CA 1.145 53.364 52.037 0.304 0.000 0.701 388 A CB -1.034 18.172 19.000 0.342 0.000 0.816 388 A HN 0.584 nan 8.150 nan 0.000 0.458 389 C N -0.853 118.587 119.300 0.234 0.000 2.413 389 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 389 C C 2.879 178.025 174.990 0.261 0.000 1.236 389 C CA 0.814 59.998 59.018 0.277 0.000 1.735 389 C CB -1.556 26.310 27.740 0.211 0.000 2.031 389 C HN 0.670 nan 8.230 nan 0.000 0.474 390 G N 0.037 108.940 108.800 0.172 0.000 2.509 390 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 390 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 390 G C 1.561 176.500 174.900 0.065 0.000 1.124 390 G CA 0.942 46.119 45.100 0.128 0.000 0.776 390 G HN 0.427 nan 8.290 nan 0.000 0.547 391 V N 0.282 120.210 119.914 0.024 0.000 2.343 391 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 391 V C 2.892 178.913 176.094 -0.123 0.000 1.051 391 V CA 1.881 64.097 62.300 -0.140 0.000 1.036 391 V CB -0.513 31.052 31.823 -0.430 0.000 0.654 391 V HN 0.501 nan 8.190 nan 0.000 0.451 392 C N -1.661 117.611 119.300 -0.046 0.000 2.538 392 C HA 0.075 4.535 4.460 -0.000 0.000 0.281 392 C C 1.420 176.332 174.990 -0.131 0.000 1.320 392 C CA -0.265 58.700 59.018 -0.088 0.000 1.714 392 C CB -0.856 26.814 27.740 -0.117 0.000 2.095 392 C HN 0.515 nan 8.230 nan 0.000 0.497 393 H N 1.395 120.514 119.070 0.081 0.000 3.118 393 H HA 0.538 5.094 4.556 -0.000 0.000 0.266 393 H C 0.099 175.454 175.328 0.046 0.000 1.465 393 H CA 0.350 56.439 56.048 0.068 0.000 1.460 393 H CB -0.165 29.644 29.762 0.078 0.000 1.661 393 H HN 0.449 nan 8.280 nan 0.000 0.516 394 A N 3.161 126.054 122.820 0.122 0.000 2.413 394 A HA 0.269 4.589 4.320 -0.000 0.000 0.307 394 A C -0.191 177.434 177.584 0.069 0.000 1.087 394 A CA -0.973 51.109 52.037 0.075 0.000 0.750 394 A CB 1.245 20.266 19.000 0.035 0.000 1.296 394 A HN 0.466 nan 8.150 nan 0.000 0.423 395 D N 3.088 123.519 120.400 0.051 0.000 2.472 395 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 395 D C -2.005 174.316 176.300 0.036 0.000 1.174 395 D CA 0.206 54.231 54.000 0.042 0.000 0.883 395 D CB 0.456 41.274 40.800 0.031 0.000 1.149 395 D HN 0.268 nan 8.370 nan 0.000 0.488 396 P HA 0.042 nan 4.420 nan 0.000 0.271 396 P C -0.330 176.985 177.300 0.024 0.000 1.218 396 P CA -0.338 62.782 63.100 0.033 0.000 0.780 396 P CB 0.877 32.598 31.700 0.036 0.000 0.901 397 V N 1.935 121.861 119.914 0.020 0.000 2.394 397 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 397 V C 1.245 177.347 176.094 0.014 0.000 1.031 397 V CA 0.778 63.087 62.300 0.015 0.000 0.881 397 V CB 0.450 32.280 31.823 0.011 0.000 0.982 397 V HN 1.003 nan 8.190 nan 0.000 0.451 398 G N 4.414 113.222 108.800 0.012 0.000 2.175 398 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.182 398 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.182 398 G C -0.407 174.500 174.900 0.012 0.000 1.003 398 G CA 0.180 45.287 45.100 0.011 0.000 0.666 398 G HN 0.701 nan 8.290 nan 0.000 0.506 399 M N 1.355 120.963 119.600 0.014 0.000 2.484 399 M HA 0.558 5.038 4.480 -0.000 0.000 0.289 399 M C -1.486 174.822 176.300 0.013 0.000 1.206 399 M CA -0.793 54.515 55.300 0.014 0.000 0.892 399 M CB 1.468 34.077 32.600 0.016 0.000 1.712 399 M HN -0.019 nan 8.290 nan 0.000 0.462 400 D N 3.173 123.580 120.400 0.012 0.000 2.458 400 D HA 0.211 4.851 4.640 -0.000 0.000 0.243 400 D C 0.936 177.244 176.300 0.013 0.000 1.146 400 D CA 0.324 54.330 54.000 0.011 0.000 0.877 400 D CB 1.019 41.825 40.800 0.009 0.000 1.176 400 D HN 0.731 nan 8.370 nan 0.000 0.461 401 A N 4.294 127.122 122.820 0.013 0.000 1.873 401 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 401 A C 1.949 179.541 177.584 0.014 0.000 1.193 401 A CA 2.106 54.151 52.037 0.014 0.000 0.629 401 A CB -0.614 18.394 19.000 0.014 0.000 0.826 401 A HN 0.737 nan 8.150 nan 0.000 0.447 402 K N -1.035 119.372 120.400 0.011 0.000 2.074 402 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 402 K C 1.719 178.326 176.600 0.011 0.000 1.048 402 K CA 2.039 58.332 56.287 0.010 0.000 0.926 402 K CB -1.260 31.245 32.500 0.008 0.000 0.713 402 K HN 0.351 nan 8.250 nan 0.000 0.444 403 T N 1.373 115.933 114.554 0.011 0.000 2.833 403 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 403 T C 2.086 176.795 174.700 0.014 0.000 1.054 403 T CA 1.278 63.385 62.100 0.012 0.000 1.135 403 T CB -0.186 68.689 68.868 0.011 0.000 0.869 403 T HN 0.070 nan 8.240 nan 0.000 0.466 404 V N 1.409 121.333 119.914 0.017 0.000 2.453 404 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 404 V C 2.853 178.959 176.094 0.020 0.000 1.048 404 V CA 1.502 63.814 62.300 0.021 0.000 1.049 404 V CB -1.050 30.788 31.823 0.025 0.000 0.672 404 V HN 0.522 nan 8.190 nan 0.000 0.457 405 A N -0.346 122.484 122.820 0.017 0.000 1.898 405 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 405 A C 1.927 179.518 177.584 0.013 0.000 1.181 405 A CA 1.683 53.728 52.037 0.014 0.000 0.620 405 A CB -0.632 18.375 19.000 0.011 0.000 0.819 405 A HN 0.482 nan 8.150 nan 0.000 0.442 406 D N -0.837 119.570 120.400 0.012 0.000 2.357 406 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 406 D C 1.413 177.720 176.300 0.012 0.000 0.973 406 D CA 1.521 55.528 54.000 0.010 0.000 0.912 406 D CB -0.296 40.510 40.800 0.009 0.000 0.900 406 D HN 0.706 nan 8.370 nan 0.000 0.501 407 G N -1.041 107.768 108.800 0.014 0.000 2.141 407 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 407 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 407 G C 1.264 176.173 174.900 0.016 0.000 0.984 407 G CA 0.526 45.636 45.100 0.016 0.000 0.660 407 G HN 0.488 nan 8.290 nan 0.000 0.525 408 G N 0.435 109.244 108.800 0.015 0.000 2.507 408 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.221 408 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.221 408 G C 1.723 176.632 174.900 0.015 0.000 1.119 408 G CA 1.310 46.419 45.100 0.014 0.000 0.751 408 G HN 0.704 nan 8.290 nan 0.000 0.574 409 L N -0.669 120.566 121.223 0.019 0.000 2.313 409 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 409 L C 2.605 179.487 176.870 0.019 0.000 1.119 409 L CA -0.051 54.802 54.840 0.021 0.000 0.809 409 L CB -0.200 41.876 42.059 0.028 0.000 0.933 409 L HN 0.151 nan 8.230 nan 0.000 0.449 410 L N -0.597 120.637 121.223 0.018 0.000 2.068 410 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 410 L C 1.285 178.162 176.870 0.011 0.000 1.076 410 L CA 1.543 56.392 54.840 0.016 0.000 0.753 410 L CB -0.253 41.816 42.059 0.016 0.000 0.910 410 L HN -0.005 nan 8.230 nan 0.000 0.439 411 K N 0.758 121.164 120.400 0.010 0.000 2.291 411 K HA 0.609 4.929 4.320 -0.000 0.000 0.242 411 K C -0.884 175.720 176.600 0.007 0.000 1.098 411 K CA -0.070 56.221 56.287 0.007 0.000 1.036 411 K CB 0.606 33.109 32.500 0.006 0.000 1.655 411 K HN 0.121 nan 8.250 nan 0.000 0.432 412 A N 1.242 124.066 122.820 0.006 0.000 2.566 412 A HA 0.360 4.680 4.320 -0.000 0.000 0.297 412 A C -0.250 177.337 177.584 0.005 0.000 1.059 412 A CA -0.708 51.333 52.037 0.006 0.000 0.691 412 A CB 0.882 19.888 19.000 0.010 0.000 1.282 412 A HN 0.333 nan 8.150 nan 0.000 0.401 413 T N 2.294 116.850 114.554 0.003 0.000 2.898 413 T HA -0.015 4.335 4.350 -0.000 0.000 0.331 413 T C 1.505 176.206 174.700 0.001 0.000 1.085 413 T CA 0.359 62.459 62.100 0.000 0.000 1.129 413 T CB 0.388 69.256 68.868 -0.001 0.000 1.054 413 T HN 0.661 nan 8.240 nan 0.000 0.540 414 K N 1.348 121.747 120.400 -0.002 0.000 2.211 414 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 414 K C 1.976 178.575 176.600 -0.000 0.000 1.047 414 K CA 1.309 57.595 56.287 -0.002 0.000 0.935 414 K CB 0.016 32.510 32.500 -0.009 0.000 0.728 414 K HN 0.584 nan 8.250 nan 0.000 0.452 415 E N 0.602 120.801 120.200 -0.001 0.000 2.086 415 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 415 E C 1.870 178.472 176.600 0.004 0.000 0.975 415 E CA 0.789 57.189 56.400 -0.000 0.000 0.813 415 E CB 0.184 29.883 29.700 -0.002 0.000 0.768 415 E HN 0.430 nan 8.360 nan 0.000 0.457 416 Q N -0.049 119.754 119.800 0.005 0.000 2.167 416 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 416 Q C 2.252 178.259 176.000 0.013 0.000 0.970 416 Q CA 0.945 56.753 55.803 0.008 0.000 0.855 416 Q CB -0.065 28.678 28.738 0.008 0.000 0.911 416 Q HN 0.122 nan 8.270 nan 0.000 0.438 417 R N 0.457 120.965 120.500 0.014 0.000 2.075 417 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 417 R C 2.343 178.658 176.300 0.024 0.000 1.126 417 R CA 1.091 57.204 56.100 0.021 0.000 0.963 417 R CB -0.404 29.910 30.300 0.022 0.000 0.858 417 R HN 0.198 nan 8.270 nan 0.000 0.435 418 A N 1.745 124.576 122.820 0.018 0.000 1.883 418 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 418 A C 1.609 179.204 177.584 0.017 0.000 1.186 418 A CA 1.865 53.913 52.037 0.018 0.000 0.624 418 A CB -0.416 18.589 19.000 0.008 0.000 0.822 418 A HN 0.161 nan 8.150 nan 0.000 0.444 419 D N -0.467 119.941 120.400 0.013 0.000 2.144 419 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 419 D C 2.039 178.347 176.300 0.014 0.000 0.978 419 D CA 1.305 55.312 54.000 0.011 0.000 0.833 419 D CB -0.349 40.456 40.800 0.008 0.000 0.961 419 D HN 0.207 nan 8.370 nan 0.000 0.470 420 V N 1.180 121.105 119.914 0.017 0.000 2.427 420 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 420 V C 2.432 178.541 176.094 0.024 0.000 1.051 420 V CA 1.621 63.933 62.300 0.020 0.000 1.048 420 V CB -0.562 31.275 31.823 0.023 0.000 0.666 420 V HN 0.165 nan 8.190 nan 0.000 0.456 421 A N 0.043 122.881 122.820 0.030 0.000 1.873 421 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 421 A C 2.460 180.059 177.584 0.026 0.000 1.186 421 A CA 1.810 53.870 52.037 0.038 0.000 0.616 421 A CB -0.828 18.205 19.000 0.056 0.000 0.823 421 A HN 0.535 nan 8.150 nan 0.000 0.442 422 A N 0.010 122.842 122.820 0.019 0.000 1.892 422 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 422 A C 2.497 180.084 177.584 0.005 0.000 1.188 422 A CA 2.511 54.554 52.037 0.009 0.000 0.631 422 A CB -1.040 17.964 19.000 0.007 0.000 0.822 422 A HN 1.096 nan 8.150 nan 0.000 0.447 423 A N -1.501 121.323 122.820 0.007 0.000 1.929 423 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 423 A C 2.299 179.886 177.584 0.005 0.000 1.176 423 A CA 2.112 54.152 52.037 0.005 0.000 0.628 423 A CB -1.150 17.854 19.000 0.007 0.000 0.816 423 A HN 0.436 nan 8.150 nan 0.000 0.444 424 T N 0.856 115.417 114.554 0.010 0.000 2.674 424 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 424 T C 1.836 176.537 174.700 0.002 0.000 1.039 424 T CA 1.585 63.691 62.100 0.011 0.000 1.150 424 T CB -0.513 68.368 68.868 0.022 0.000 0.864 424 T HN 0.365 nan 8.240 nan 0.000 0.427 425 L N 0.858 122.081 121.223 0.001 0.000 2.051 425 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 425 L C 2.969 179.827 176.870 -0.020 0.000 1.076 425 L CA 1.525 56.357 54.840 -0.013 0.000 0.758 425 L CB -0.672 41.378 42.059 -0.015 0.000 0.890 425 L HN 0.267 nan 8.230 nan 0.000 0.433 426 A N -0.446 122.365 122.820 -0.014 0.000 2.066 426 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 426 A C 2.420 179.995 177.584 -0.015 0.000 1.157 426 A CA 1.220 53.247 52.037 -0.016 0.000 0.670 426 A CB -0.506 18.487 19.000 -0.011 0.000 0.804 426 A HN 0.395 nan 8.150 nan 0.000 0.453 427 A N -0.526 122.287 122.820 -0.011 0.000 2.168 427 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 427 A C 1.419 178.994 177.584 -0.016 0.000 1.152 427 A CA 0.325 52.356 52.037 -0.010 0.000 0.716 427 A CB -0.330 18.667 19.000 -0.004 0.000 0.794 427 A HN 0.489 nan 8.150 nan 0.000 0.465 428 R N 0.816 121.302 120.500 -0.024 0.000 2.590 428 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 428 R C 0.064 176.342 176.300 -0.036 0.000 1.061 428 R CA -0.135 55.944 56.100 -0.036 0.000 1.081 428 R CB 0.363 30.632 30.300 -0.052 0.000 0.984 428 R HN 0.443 nan 8.270 nan 0.000 0.448 429 R N 1.456 121.934 120.500 -0.036 0.000 2.649 429 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 429 R C -0.467 175.810 176.300 -0.039 0.000 1.105 429 R CA -0.104 55.978 56.100 -0.029 0.000 1.193 429 R CB 1.194 31.482 30.300 -0.019 0.000 1.120 429 R HN 0.553 nan 8.270 nan 0.000 0.561 430 T N 0.599 115.138 114.554 -0.026 0.000 3.193 430 T HA 0.129 4.479 4.350 -0.000 0.000 0.332 430 T C -0.654 174.042 174.700 -0.005 0.000 1.208 430 T CA -0.844 61.240 62.100 -0.026 0.000 1.080 430 T CB 1.785 70.632 68.868 -0.035 0.000 1.180 430 T HN 0.714 nan 8.240 nan 0.000 0.469 431 T N 0.785 115.345 114.554 0.011 0.000 2.910 431 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 431 T C -0.385 174.329 174.700 0.024 0.000 1.015 431 T CA -0.693 61.424 62.100 0.028 0.000 1.094 431 T CB 1.225 70.130 68.868 0.062 0.000 0.968 431 T HN 0.391 nan 8.240 nan 0.000 0.521 432 K N 0.848 121.261 120.400 0.020 0.000 2.468 432 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 432 K C 0.260 176.872 176.600 0.019 0.000 0.932 432 K CA 0.650 56.947 56.287 0.018 0.000 0.794 432 K CB 1.453 33.955 32.500 0.004 0.000 1.241 432 K HN 1.320 nan 8.250 nan 0.000 0.428 433 G N 0.837 109.650 108.800 0.022 0.000 2.877 433 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.279 433 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.279 433 G C -0.148 174.765 174.900 0.022 0.000 1.431 433 G CA -0.039 45.071 45.100 0.016 0.000 0.883 433 G HN 0.797 nan 8.290 nan 0.000 0.547 434 T N -1.568 112.992 114.554 0.010 0.000 2.619 434 T HA 0.689 5.039 4.350 -0.000 0.000 0.244 434 T C 1.076 175.778 174.700 0.004 0.000 0.893 434 T CA -0.012 62.092 62.100 0.008 0.000 1.093 434 T CB 0.298 69.163 68.868 -0.004 0.000 1.567 434 T HN 0.896 nan 8.240 nan 0.000 0.549 435 L N 2.761 123.986 121.223 0.002 0.000 2.479 435 L HA 0.305 4.645 4.340 -0.000 0.000 0.270 435 L C -1.682 175.188 176.870 -0.001 0.000 1.236 435 L CA -1.622 53.220 54.840 0.003 0.000 0.823 435 L CB -0.136 41.927 42.059 0.005 0.000 1.098 435 L HN 0.574 nan 8.230 nan 0.000 0.500 436 P HA 0.060 nan 4.420 nan 0.000 0.276 436 P C 0.039 177.338 177.300 -0.002 0.000 1.230 436 P CA -0.293 62.806 63.100 -0.002 0.000 0.776 436 P CB 1.263 32.963 31.700 0.001 0.000 0.888 437 A N 3.991 126.806 122.820 -0.007 0.000 2.009 437 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 437 A C 1.772 179.355 177.584 -0.001 0.000 1.175 437 A CA 2.183 54.214 52.037 -0.010 0.000 0.651 437 A CB -1.276 17.714 19.000 -0.017 0.000 0.815 437 A HN 0.724 nan 8.150 nan 0.000 0.459 438 D N -1.096 119.306 120.400 0.002 0.000 2.310 438 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 438 D C 0.433 176.740 176.300 0.011 0.000 0.965 438 D CA 1.279 55.283 54.000 0.006 0.000 0.879 438 D CB -0.377 40.426 40.800 0.006 0.000 0.921 438 D HN 0.384 nan 8.370 nan 0.000 0.510 439 D N 0.300 120.707 120.400 0.012 0.000 2.354 439 D HA 0.174 4.814 4.640 -0.000 0.000 0.209 439 D C 0.474 176.794 176.300 0.033 0.000 1.015 439 D CA 0.066 54.075 54.000 0.016 0.000 0.867 439 D CB 0.782 41.589 40.800 0.011 0.000 0.933 439 D HN 0.369 nan 8.370 nan 0.000 0.520 440 I N 3.340 123.934 120.570 0.041 0.000 2.337 440 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 440 I C -2.255 173.928 176.117 0.109 0.000 1.041 440 I CA -2.070 59.285 61.300 0.090 0.000 1.199 440 I CB 1.529 39.550 38.000 0.035 0.000 1.370 440 I HN -0.332 nan 8.210 nan 0.000 0.470 441 P HA -0.058 nan 4.420 nan 0.000 0.265 441 P C 0.434 177.792 177.300 0.098 0.000 1.187 441 P CA 0.221 63.366 63.100 0.075 0.000 0.766 441 P CB 1.121 32.814 31.700 -0.013 0.000 0.820 442 E N 1.895 122.074 120.200 -0.035 0.000 2.112 442 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 442 E C -0.315 175.961 176.600 -0.539 0.000 0.979 442 E CA 0.755 56.981 56.400 -0.289 0.000 0.814 442 E CB 0.083 29.587 29.700 -0.326 0.000 0.762 442 E HN 0.427 nan 8.360 nan 0.000 0.460 443 F N -0.283 119.707 119.950 0.067 0.000 2.576 443 F HA 0.436 4.963 4.527 -0.000 0.000 0.313 443 F C -0.936 174.861 175.800 -0.005 0.000 1.078 443 F CA -1.200 56.827 58.000 0.044 0.000 0.921 443 F CB 2.313 41.327 39.000 0.023 0.000 1.232 443 F HN -0.344 nan 8.300 nan 0.000 0.459 444 V N 1.348 121.369 119.914 0.178 0.000 2.577 444 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 444 V C -0.535 175.587 176.094 0.048 0.000 1.042 444 V CA -0.745 61.578 62.300 0.038 0.000 0.872 444 V CB 1.859 33.624 31.823 -0.096 0.000 0.998 444 V HN 0.774 nan 8.190 nan 0.000 0.423 445 T N 6.115 120.684 114.554 0.025 0.000 2.767 445 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 445 T C -0.113 174.575 174.700 -0.021 0.000 0.963 445 T CA 0.039 62.141 62.100 0.004 0.000 1.019 445 T CB 0.504 69.373 68.868 0.002 0.000 0.923 445 T HN 0.445 nan 8.240 nan 0.000 0.468 446 I N 3.060 123.595 120.570 -0.057 0.000 2.371 446 I HA 0.432 4.602 4.170 -0.000 0.000 0.282 446 I C 1.038 177.110 176.117 -0.075 0.000 1.031 446 I CA -0.398 60.839 61.300 -0.106 0.000 1.180 446 I CB 1.246 39.065 38.000 -0.302 0.000 1.336 446 I HN 0.841 nan 8.210 nan 0.000 0.467 447 G N 4.024 112.808 108.800 -0.025 0.000 3.829 447 G HA2 0.136 4.096 3.960 -0.000 0.000 0.279 447 G HA3 0.136 4.096 3.960 -0.000 0.000 0.279 447 G C 0.872 175.780 174.900 0.014 0.000 1.008 447 G CA 0.016 45.113 45.100 -0.006 0.000 0.840 447 G HN 0.412 nan 8.290 nan 0.000 0.474 448 V N 0.332 120.265 119.914 0.032 0.000 2.867 448 V HA -0.013 4.107 4.120 -0.000 0.000 0.260 448 V C 2.024 178.150 176.094 0.053 0.000 1.099 448 V CA 1.151 63.484 62.300 0.055 0.000 1.122 448 V CB -0.084 31.797 31.823 0.096 0.000 0.708 448 V HN 0.306 nan 8.190 nan 0.000 0.490 449 L N -1.136 120.114 121.223 0.046 0.000 2.920 449 L HA 0.357 4.697 4.340 -0.000 0.000 0.257 449 L C 1.181 178.066 176.870 0.024 0.000 1.150 449 L CA 0.500 55.365 54.840 0.041 0.000 0.959 449 L CB 0.350 42.442 42.059 0.056 0.000 1.321 449 L HN 0.163 nan 8.230 nan 0.000 0.555 450 S N 0.296 116.007 115.700 0.017 0.000 2.629 450 S HA -0.020 4.450 4.470 -0.000 0.000 0.302 450 S C 0.675 175.282 174.600 0.010 0.000 1.244 450 S CA 0.711 58.920 58.200 0.014 0.000 1.098 450 S CB -0.000 63.206 63.200 0.011 0.000 0.858 450 S HN 0.461 nan 8.310 nan 0.000 0.502 451 D N 3.245 123.652 120.400 0.012 0.000 2.769 451 D HA 0.180 4.820 4.640 -0.000 0.000 0.155 451 D C 1.196 177.470 176.300 -0.043 0.000 1.479 451 D CA 0.063 54.059 54.000 -0.006 0.000 1.511 451 D CB -0.267 40.536 40.800 0.006 0.000 1.634 451 D HN 0.393 nan 8.370 nan 0.000 0.282 452 K N -1.034 119.340 120.400 -0.042 0.000 2.305 452 K HA 0.185 4.505 4.320 -0.000 0.000 0.199 452 K C -0.320 175.983 176.600 -0.495 0.000 1.047 452 K CA 0.587 56.745 56.287 -0.216 0.000 0.976 452 K CB 0.179 32.578 32.500 -0.169 0.000 0.765 452 K HN 0.146 nan 8.250 nan 0.000 0.474 453 Y N 0.254 120.464 120.300 -0.150 0.000 2.524 453 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 453 Y C 0.145 175.976 175.900 -0.116 0.000 1.012 453 Y CA -1.393 56.593 58.100 -0.190 0.000 1.068 453 Y CB 1.459 39.617 38.460 -0.504 0.000 1.249 453 Y HN -0.172 nan 8.280 nan 0.000 0.468 454 E N 2.695 122.939 120.200 0.073 0.000 2.391 454 E HA 0.183 4.533 4.350 -0.000 0.000 0.255 454 E C -2.409 174.237 176.600 0.076 0.000 1.187 454 E CA -1.666 54.767 56.400 0.054 0.000 0.941 454 E CB 0.119 29.846 29.700 0.045 0.000 1.010 454 E HN 0.284 nan 8.360 nan 0.000 0.458 455 P HA -0.038 nan 4.420 nan 0.000 0.269 455 P C -1.067 176.265 177.300 0.054 0.000 1.209 455 P CA 0.051 63.170 63.100 0.031 0.000 0.776 455 P CB 0.600 32.304 31.700 0.007 0.000 0.876 456 S N 1.926 117.649 115.700 0.037 0.000 2.513 456 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 456 S C -0.116 174.481 174.600 -0.006 0.000 1.254 456 S CA -0.744 57.471 58.200 0.024 0.000 1.053 456 S CB 0.469 63.649 63.200 -0.032 0.000 0.958 456 S HN 0.292 nan 8.310 nan 0.000 0.491 457 K N 2.678 123.084 120.400 0.009 0.000 2.267 457 K HA 0.309 4.629 4.320 -0.000 0.000 0.282 457 K C -0.910 175.748 176.600 0.097 0.000 1.078 457 K CA -0.767 55.539 56.287 0.031 0.000 0.903 457 K CB 0.415 32.899 32.500 -0.027 0.000 1.111 457 K HN 0.681 nan 8.250 nan 0.000 0.475 458 L N 7.767 129.065 121.223 0.125 0.000 2.315 458 L HA 0.285 4.625 4.340 -0.000 0.000 0.283 458 L C -2.259 174.762 176.870 0.250 0.000 1.089 458 L CA -1.925 53.000 54.840 0.142 0.000 0.833 458 L CB 0.881 42.999 42.059 0.098 0.000 1.170 458 L HN 0.492 nan 8.230 nan 0.000 0.442 459 P HA 0.012 nan 4.420 nan 0.000 0.235 459 P C 0.497 177.789 177.300 -0.013 0.000 1.720 459 P CA 0.352 63.528 63.100 0.127 0.000 1.003 459 P CB -0.268 31.500 31.700 0.114 0.000 1.968 460 H N 2.103 121.105 119.070 -0.113 0.000 2.267 460 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 460 H C 1.950 177.207 175.328 -0.118 0.000 1.080 460 H CA 1.667 57.664 56.048 -0.085 0.000 1.278 460 H CB 0.302 30.034 29.762 -0.051 0.000 1.365 460 H HN 0.124 nan 8.280 nan 0.000 0.489 461 R N 0.897 121.287 120.500 -0.184 0.000 2.115 461 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 461 R C 2.563 178.746 176.300 -0.195 0.000 1.111 461 R CA 1.274 57.247 56.100 -0.212 0.000 0.976 461 R CB -0.045 30.152 30.300 -0.172 0.000 0.870 461 R HN 0.231 nan 8.270 nan 0.000 0.445 462 K N 0.536 120.820 120.400 -0.193 0.000 2.057 462 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 462 K C 1.962 178.495 176.600 -0.112 0.000 1.049 462 K CA 1.482 57.690 56.287 -0.131 0.000 0.931 462 K CB -0.055 32.384 32.500 -0.102 0.000 0.714 462 K HN 0.199 nan 8.250 nan 0.000 0.440 463 I N 0.545 121.042 120.570 -0.122 0.000 2.252 463 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 463 I C 2.198 178.239 176.117 -0.127 0.000 1.102 463 I CA 0.767 62.001 61.300 -0.110 0.000 1.385 463 I CB -0.172 37.771 38.000 -0.094 0.000 1.064 463 I HN -0.030 nan 8.210 nan 0.000 0.414 464 V N 1.338 121.144 119.914 -0.181 0.000 2.287 464 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 464 V C 2.004 178.038 176.094 -0.100 0.000 1.053 464 V CA 2.539 64.745 62.300 -0.158 0.000 1.027 464 V CB -1.053 30.646 31.823 -0.206 0.000 0.646 464 V HN 0.488 nan 8.190 nan 0.000 0.447 465 N N -0.402 118.240 118.700 -0.097 0.000 2.104 465 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 465 N C 1.783 177.261 175.510 -0.053 0.000 1.024 465 N CA 1.855 54.866 53.050 -0.066 0.000 0.853 465 N CB -0.272 38.176 38.487 -0.065 0.000 1.008 465 N HN 0.453 nan 8.380 nan 0.000 0.424 466 T N 1.054 115.571 114.554 -0.061 0.000 2.821 466 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 466 T C 1.923 176.598 174.700 -0.042 0.000 1.046 466 T CA 0.623 62.693 62.100 -0.051 0.000 1.139 466 T CB -0.135 68.697 68.868 -0.061 0.000 0.871 466 T HN 0.147 nan 8.240 nan 0.000 0.454 467 L N 0.312 121.507 121.223 -0.047 0.000 2.056 467 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 467 L C 2.660 179.528 176.870 -0.005 0.000 1.078 467 L CA 0.808 55.632 54.840 -0.028 0.000 0.749 467 L CB -0.520 41.515 42.059 -0.040 0.000 0.901 467 L HN 0.244 nan 8.230 nan 0.000 0.433 468 M N -0.363 119.230 119.600 -0.012 0.000 2.159 468 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 468 M C 2.559 178.862 176.300 0.005 0.000 1.063 468 M CA 1.847 57.152 55.300 0.007 0.000 1.110 468 M CB -1.435 31.163 32.600 -0.004 0.000 1.374 468 M HN 0.272 nan 8.290 nan 0.000 0.411 469 A N 0.127 122.941 122.820 -0.010 0.000 1.902 469 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 469 A C 2.423 180.003 177.584 -0.007 0.000 1.181 469 A CA 1.983 54.013 52.037 -0.011 0.000 0.623 469 A CB -0.847 18.141 19.000 -0.020 0.000 0.818 469 A HN 0.470 nan 8.150 nan 0.000 0.443 470 A N -0.342 122.475 122.820 -0.005 0.000 1.969 470 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 470 A C 2.053 179.644 177.584 0.012 0.000 1.169 470 A CA 1.303 53.340 52.037 -0.001 0.000 0.635 470 A CB -0.515 18.484 19.000 -0.002 0.000 0.810 470 A HN 0.492 nan 8.150 nan 0.000 0.445 471 I N -1.097 119.489 120.570 0.026 0.000 2.439 471 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 471 I C 1.941 178.065 176.117 0.010 0.000 1.139 471 I CA 0.743 62.066 61.300 0.038 0.000 1.438 471 I CB -0.695 37.354 38.000 0.081 0.000 1.085 471 I HN 0.541 nan 8.210 nan 0.000 0.427 472 G N 2.240 111.043 108.800 0.005 0.000 2.596 472 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.295 472 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.295 472 G C 0.100 174.993 174.900 -0.011 0.000 1.240 472 G CA 0.555 45.651 45.100 -0.006 0.000 0.985 472 G HN 0.535 nan 8.290 nan 0.000 0.555 473 D N 0.544 120.931 120.400 -0.021 0.000 2.755 473 D HA 0.257 4.897 4.640 -0.000 0.000 0.257 473 D C 0.112 176.386 176.300 -0.043 0.000 1.291 473 D CA 0.157 54.139 54.000 -0.029 0.000 0.836 473 D CB -0.024 40.758 40.800 -0.029 0.000 1.059 473 D HN 0.476 nan 8.370 nan 0.000 0.486 474 D N 1.070 121.442 120.400 -0.046 0.000 2.434 474 D HA -0.036 4.604 4.640 -0.000 0.000 0.252 474 D C 0.698 176.948 176.300 -0.084 0.000 1.185 474 D CA -0.064 53.898 54.000 -0.064 0.000 0.886 474 D CB 1.083 41.847 40.800 -0.060 0.000 1.148 474 D HN -0.154 nan 8.370 nan 0.000 0.483 475 K N 3.244 123.589 120.400 -0.092 0.000 2.148 475 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 475 K C 1.780 178.322 176.600 -0.097 0.000 1.050 475 K CA 0.540 56.767 56.287 -0.100 0.000 0.942 475 K CB -0.086 32.343 32.500 -0.118 0.000 0.724 475 K HN 0.482 nan 8.250 nan 0.000 0.446 476 L N -0.203 120.957 121.223 -0.104 0.000 2.056 476 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 476 L C 2.196 179.028 176.870 -0.063 0.000 1.078 476 L CA 1.265 56.063 54.840 -0.070 0.000 0.749 476 L CB -0.417 41.534 42.059 -0.182 0.000 0.901 476 L HN 0.222 nan 8.230 nan 0.000 0.433 477 A N -0.156 122.547 122.820 -0.196 0.000 1.858 477 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 477 A C 2.250 179.565 177.584 -0.449 0.000 1.190 477 A CA 1.757 53.502 52.037 -0.487 0.000 0.617 477 A CB -1.284 17.522 19.000 -0.322 0.000 0.827 477 A HN 0.466 nan 8.150 nan 0.000 0.443 478 G N -2.108 106.577 108.800 -0.191 0.000 2.534 478 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 478 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 478 G C 1.335 176.189 174.900 -0.076 0.000 1.128 478 G CA 1.520 46.561 45.100 -0.098 0.000 0.784 478 G HN 0.455 nan 8.290 nan 0.000 0.542 479 T N -0.389 114.104 114.554 -0.102 0.000 3.039 479 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 479 T C 1.642 176.210 174.700 -0.221 0.000 1.052 479 T CA 0.051 62.050 62.100 -0.168 0.000 1.125 479 T CB -0.041 68.685 68.868 -0.238 0.000 0.908 479 T HN 0.230 nan 8.240 nan 0.000 0.473 480 F N 0.642 120.554 119.950 -0.064 0.000 2.698 480 F HA 0.221 4.748 4.527 -0.000 0.000 0.295 480 F C 0.942 176.843 175.800 0.169 0.000 1.124 480 F CA -0.023 57.994 58.000 0.029 0.000 1.426 480 F CB 0.082 39.086 39.000 0.006 0.000 1.120 480 F HN 0.195 nan 8.300 nan 0.000 0.583 481 H N 0.248 119.425 119.070 0.178 0.000 3.067 481 H HA 0.076 4.632 4.556 -0.000 0.000 0.265 481 H C 1.356 176.722 175.328 0.064 0.000 1.234 481 H CA 0.157 56.275 56.048 0.117 0.000 1.452 481 H CB 0.602 30.419 29.762 0.092 0.000 1.527 481 H HN 0.149 nan 8.280 nan 0.000 0.486 482 T N -0.859 113.799 114.554 0.174 0.000 2.978 482 T HA -0.046 4.304 4.350 -0.000 0.000 0.262 482 T C 0.536 175.277 174.700 0.068 0.000 1.063 482 T CA 0.171 62.325 62.100 0.090 0.000 1.140 482 T CB 0.287 69.199 68.868 0.074 0.000 0.886 482 T HN 0.339 nan 8.240 nan 0.000 0.470 483 D N 0.507 120.949 120.400 0.071 0.000 2.272 483 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 483 D C 0.789 177.119 176.300 0.049 0.000 0.990 483 D CA -0.834 53.195 54.000 0.048 0.000 0.931 483 D CB 1.548 42.370 40.800 0.038 0.000 1.195 483 D HN -0.014 nan 8.370 nan 0.000 0.477 484 K N 0.438 120.859 120.400 0.035 0.000 2.280 484 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 484 K C 1.219 177.830 176.600 0.017 0.000 1.047 484 K CA 0.850 57.154 56.287 0.029 0.000 0.942 484 K CB 0.044 32.556 32.500 0.020 0.000 0.739 484 K HN 0.365 nan 8.250 nan 0.000 0.457 485 A N 0.751 123.581 122.820 0.016 0.000 2.238 485 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 485 A C 1.905 179.490 177.584 0.002 0.000 1.179 485 A CA 0.530 52.574 52.037 0.010 0.000 0.827 485 A CB -0.269 18.740 19.000 0.014 0.000 0.856 485 A HN 0.110 nan 8.150 nan 0.000 0.488 486 T N 0.612 115.162 114.554 -0.008 0.000 2.635 486 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 486 T C 1.957 176.596 174.700 -0.101 0.000 1.040 486 T CA 2.285 64.363 62.100 -0.037 0.000 1.156 486 T CB -0.756 68.092 68.868 -0.034 0.000 0.863 486 T HN 0.698 nan 8.240 nan 0.000 0.430 487 V N -0.104 119.712 119.914 -0.163 0.000 3.026 487 V HA -0.124 3.996 4.120 -0.000 0.000 0.265 487 V C 2.319 178.370 176.094 -0.073 0.000 1.121 487 V CA 1.050 63.236 62.300 -0.188 0.000 1.142 487 V CB -1.924 29.800 31.823 -0.165 0.000 0.730 487 V HN 0.576 nan 8.190 nan 0.000 0.503 488 C N 0.982 120.278 119.300 -0.006 0.000 2.448 488 C HA 0.309 4.769 4.460 -0.000 0.000 0.280 488 C C 3.004 178.078 174.990 0.139 0.000 1.398 488 C CA 0.626 59.697 59.018 0.089 0.000 1.774 488 C CB -1.492 26.310 27.740 0.105 0.000 1.888 488 C HN 0.694 nan 8.230 nan 0.000 0.519 489 A N 0.841 123.712 122.820 0.084 0.000 2.235 489 A HA 0.282 4.602 4.320 -0.000 0.000 0.208 489 A C 2.218 179.868 177.584 0.110 0.000 1.172 489 A CA 1.185 53.300 52.037 0.129 0.000 0.786 489 A CB -0.699 18.361 19.000 0.100 0.000 0.804 489 A HN 0.548 nan 8.150 nan 0.000 0.479 490 G N -1.548 107.261 108.800 0.015 0.000 2.509 490 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.218 490 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.218 490 G C 1.083 175.950 174.900 -0.054 0.000 1.124 490 G CA 1.516 46.607 45.100 -0.015 0.000 0.776 490 G HN 0.540 nan 8.290 nan 0.000 0.547 491 C N -1.675 117.546 119.300 -0.133 0.000 3.054 491 C HA 0.299 4.759 4.460 -0.000 0.000 0.527 491 C C 0.667 175.483 174.990 -0.289 0.000 1.347 491 C CA -0.719 58.056 59.018 -0.405 0.000 2.453 491 C CB -0.214 27.244 27.740 -0.469 0.000 3.406 491 C HN 0.390 nan 8.230 nan 0.000 0.562 492 H N 2.652 121.756 119.070 0.057 0.000 2.923 492 H HA 0.174 4.730 4.556 -0.000 0.000 0.251 492 H C 0.323 175.806 175.328 0.259 0.000 1.741 492 H CA 0.313 56.450 56.048 0.149 0.000 1.387 492 H CB -0.682 29.145 29.762 0.107 0.000 1.740 492 H HN 0.750 nan 8.280 nan 0.000 0.544 493 H N -0.364 118.861 119.070 0.258 0.000 2.509 493 H HA 0.188 4.744 4.556 -0.000 0.000 0.359 493 H C 0.411 175.826 175.328 0.146 0.000 1.253 493 H CA -0.878 55.294 56.048 0.206 0.000 1.373 493 H CB 0.959 30.864 29.762 0.237 0.000 1.555 493 H HN 0.163 nan 8.280 nan 0.000 0.586 494 N N -1.337 117.372 118.700 0.014 0.000 2.900 494 N HA -0.225 4.515 4.740 -0.000 0.000 0.240 494 N C -0.773 174.724 175.510 -0.021 0.000 0.953 494 N CA 1.444 54.423 53.050 -0.119 0.000 0.950 494 N CB -1.423 36.847 38.487 -0.362 0.000 1.102 494 N HN 0.771 nan 8.380 nan 0.000 0.593 495 S N -0.427 115.307 115.700 0.055 0.000 2.664 495 S HA 0.801 5.271 4.470 -0.000 0.000 0.304 495 S C -2.588 172.039 174.600 0.046 0.000 1.099 495 S CA -1.260 56.970 58.200 0.050 0.000 1.003 495 S CB 2.244 65.489 63.200 0.075 0.000 1.092 495 S HN -0.096 nan 8.310 nan 0.000 0.525 496 P HA 0.355 nan 4.420 nan 0.000 0.271 496 P C -0.471 176.847 177.300 0.029 0.000 1.216 496 P CA -0.176 62.940 63.100 0.026 0.000 0.771 496 P CB 0.061 31.770 31.700 0.016 0.000 0.864 497 A N 2.514 125.353 122.820 0.033 0.000 2.591 497 A HA 0.331 4.650 4.320 -0.000 0.000 0.244 497 A C 0.572 178.164 177.584 0.014 0.000 1.031 497 A CA 0.901 52.956 52.037 0.030 0.000 0.767 497 A CB -0.598 18.421 19.000 0.031 0.000 0.942 497 A HN 0.502 nan 8.150 nan 0.000 0.514 498 S N 1.116 116.817 115.700 0.001 0.000 2.543 498 S HA 0.425 4.895 4.470 -0.000 0.000 0.274 498 S C 0.307 174.889 174.600 -0.030 0.000 1.149 498 S CA -0.632 57.559 58.200 -0.015 0.000 0.866 498 S CB 1.155 64.342 63.200 -0.022 0.000 1.111 498 S HN 0.635 nan 8.310 nan 0.000 0.457 499 K N 1.021 121.408 120.400 -0.022 0.000 2.439 499 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 499 K C 0.281 176.856 176.600 -0.042 0.000 1.041 499 K CA 1.096 57.370 56.287 -0.021 0.000 0.970 499 K CB 0.068 32.563 32.500 -0.008 0.000 0.773 499 K HN 0.670 nan 8.250 nan 0.000 0.479 500 T N 0.072 114.592 114.554 -0.056 0.000 3.133 500 T HA 0.301 4.651 4.350 -0.000 0.000 0.368 500 T C -2.606 172.034 174.700 -0.099 0.000 1.190 500 T CA -1.940 60.117 62.100 -0.072 0.000 1.282 500 T CB 1.203 70.047 68.868 -0.040 0.000 1.042 500 T HN -0.175 nan 8.240 nan 0.000 0.536 501 P HA 0.484 nan 4.420 nan 0.000 0.274 501 P C -2.337 174.905 177.300 -0.096 0.000 1.256 501 P CA -1.141 61.837 63.100 -0.204 0.000 0.795 501 P CB 0.039 31.393 31.700 -0.577 0.000 1.038 502 P HA 0.345 nan 4.420 nan 0.000 0.279 502 P C -0.441 176.915 177.300 0.093 0.000 1.276 502 P CA -0.488 62.637 63.100 0.040 0.000 0.801 502 P CB 0.653 32.385 31.700 0.054 0.000 1.127 503 K N -0.444 120.009 120.400 0.089 0.000 2.219 503 K HA 0.116 4.436 4.320 -0.000 0.000 0.258 503 K C 1.255 177.938 176.600 0.138 0.000 1.008 503 K CA 0.053 56.409 56.287 0.115 0.000 0.928 503 K CB -0.306 32.247 32.500 0.089 0.000 0.983 503 K HN 0.357 nan 8.250 nan 0.000 0.484 504 C N 1.242 120.621 119.300 0.130 0.000 2.432 504 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 504 C C 2.346 177.399 174.990 0.105 0.000 1.249 504 C CA 1.148 60.211 59.018 0.075 0.000 1.725 504 C CB -1.003 26.623 27.740 -0.190 0.000 2.028 504 C HN 0.895 nan 8.230 nan 0.000 0.477 505 A N 0.715 123.575 122.820 0.066 0.000 2.194 505 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 505 A C 2.114 179.741 177.584 0.071 0.000 1.162 505 A CA 1.928 54.007 52.037 0.071 0.000 0.674 505 A CB -0.582 18.459 19.000 0.069 0.000 0.789 505 A HN 0.606 nan 8.150 nan 0.000 0.470 506 S N -0.735 115.013 115.700 0.079 0.000 2.377 506 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 506 S C 1.600 176.213 174.600 0.022 0.000 1.042 506 S CA 1.846 60.077 58.200 0.053 0.000 1.086 506 S CB -0.571 62.667 63.200 0.063 0.000 0.995 506 S HN 0.799 nan 8.310 nan 0.000 0.428 507 C N 0.684 119.993 119.300 0.014 0.000 3.038 507 C HA 0.367 4.827 4.460 -0.000 0.000 0.279 507 C C 0.445 175.267 174.990 -0.280 0.000 1.276 507 C CA -0.757 58.189 59.018 -0.121 0.000 1.697 507 C CB -1.124 26.520 27.740 -0.161 0.000 2.032 507 C HN 0.504 nan 8.230 nan 0.000 0.636 508 H N 0.881 119.941 119.070 -0.018 0.000 2.539 508 H HA 0.585 5.141 4.556 -0.000 0.000 0.332 508 H C 0.491 175.797 175.328 -0.037 0.000 1.031 508 H CA 1.071 57.097 56.048 -0.037 0.000 1.206 508 H CB 1.609 31.322 29.762 -0.082 0.000 1.446 508 H HN 0.482 nan 8.280 nan 0.000 0.496 509 G N 1.989 110.821 108.800 0.054 0.000 2.302 509 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.276 509 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.276 509 G C -1.705 173.202 174.900 0.011 0.000 1.316 509 G CA -0.744 44.376 45.100 0.033 0.000 0.988 509 G HN 0.578 nan 8.290 nan 0.000 0.479 519 R N 0.683 121.152 120.500 -0.052 0.000 2.082 519 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 519 R C -1.145 175.198 176.300 0.071 0.000 1.140 519 R CA 0.848 56.955 56.100 0.012 0.000 0.920 519 R CB -1.993 28.323 30.300 0.027 0.000 0.828 519 R HN 0.309 nan 8.270 nan 0.000 0.430 520 P HA 0.064 nan 4.420 nan 0.000 0.269 520 P C 0.227 177.662 177.300 0.224 0.000 1.215 520 P CA 0.231 63.427 63.100 0.159 0.000 0.780 520 P CB 0.383 32.168 31.700 0.142 0.000 0.898 521 G N 0.874 109.737 108.800 0.105 0.000 2.588 521 G HA2 0.148 4.108 3.960 -0.000 0.000 0.278 521 G HA3 0.148 4.108 3.960 -0.000 0.000 0.278 521 G C 0.772 175.680 174.900 0.012 0.000 1.307 521 G CA -0.593 44.553 45.100 0.077 0.000 1.016 521 G HN 0.510 nan 8.290 nan 0.000 0.503 522 L N -0.182 121.027 121.223 -0.024 0.000 2.046 522 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 522 L C 2.724 179.454 176.870 -0.232 0.000 1.077 522 L CA 2.401 57.139 54.840 -0.169 0.000 0.747 522 L CB -0.538 41.485 42.059 -0.060 0.000 0.896 522 L HN 0.737 nan 8.230 nan 0.000 0.432 523 K N -0.846 119.503 120.400 -0.085 0.000 2.025 523 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 523 K C 1.933 178.422 176.600 -0.185 0.000 1.049 523 K CA 1.297 57.519 56.287 -0.108 0.000 0.933 523 K CB -0.218 32.206 32.500 -0.126 0.000 0.714 523 K HN 0.378 nan 8.250 nan 0.000 0.438 524 A N 0.933 123.693 122.820 -0.100 0.000 1.968 524 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 524 A C 2.271 179.828 177.584 -0.045 0.000 1.169 524 A CA 1.493 53.517 52.037 -0.022 0.000 0.638 524 A CB -0.603 18.409 19.000 0.020 0.000 0.812 524 A HN 0.489 nan 8.150 nan 0.000 0.446 525 A N -0.954 121.759 122.820 -0.178 0.000 1.877 525 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 525 A C 2.096 179.527 177.584 -0.255 0.000 1.186 525 A CA 1.502 53.340 52.037 -0.331 0.000 0.620 525 A CB -0.871 17.645 19.000 -0.808 0.000 0.822 525 A HN 0.623 nan 8.150 nan 0.000 0.443 526 Y N -0.923 119.275 120.300 -0.169 0.000 2.089 526 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 526 Y C 2.622 178.497 175.900 -0.040 0.000 1.139 526 Y CA 1.844 59.864 58.100 -0.135 0.000 1.123 526 Y CB -0.524 37.853 38.460 -0.138 0.000 0.980 526 Y HN 0.461 nan 8.280 nan 0.000 0.493 527 H N -0.657 118.455 119.070 0.071 0.000 2.352 527 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 527 H C 2.193 177.498 175.328 -0.039 0.000 1.097 527 H CA 1.263 57.306 56.048 -0.007 0.000 1.311 527 H CB 0.006 29.769 29.762 0.003 0.000 1.377 527 H HN 0.473 nan 8.280 nan 0.000 0.504 528 Q N 0.141 120.006 119.800 0.107 0.000 2.079 528 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 528 Q C 2.407 178.416 176.000 0.015 0.000 0.974 528 Q CA 1.153 56.992 55.803 0.060 0.000 0.840 528 Q CB 0.117 28.901 28.738 0.076 0.000 0.898 528 Q HN 0.492 nan 8.270 nan 0.000 0.430 529 Q N -0.405 119.362 119.800 -0.055 0.000 2.096 529 Q HA -0.142 4.198 4.340 -0.000 0.000 0.197 529 Q C 2.113 177.996 176.000 -0.195 0.000 0.964 529 Q CA 1.390 57.062 55.803 -0.218 0.000 0.838 529 Q CB 0.116 28.582 28.738 -0.453 0.000 0.906 529 Q HN 0.454 nan 8.270 nan 0.000 0.444 530 C N 0.232 119.444 119.300 -0.147 0.000 2.508 530 C HA -0.042 4.418 4.460 -0.000 0.000 0.280 530 C C 2.663 177.446 174.990 -0.345 0.000 1.262 530 C CA 0.500 59.383 59.018 -0.225 0.000 1.706 530 C CB -0.966 26.651 27.740 -0.204 0.000 2.078 530 C HN 0.570 nan 8.230 nan 0.000 0.480 531 M N 1.342 120.787 119.600 -0.259 0.000 2.229 531 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 531 M C 2.429 178.671 176.300 -0.097 0.000 1.063 531 M CA 1.695 56.851 55.300 -0.240 0.000 1.114 531 M CB -0.869 31.620 32.600 -0.186 0.000 1.387 531 M HN 0.643 nan 8.290 nan 0.000 0.420 532 G N -0.113 108.652 108.800 -0.058 0.000 2.469 532 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 532 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 532 G C 1.696 176.612 174.900 0.027 0.000 1.150 532 G CA 1.274 46.376 45.100 0.003 0.000 0.763 532 G HN 0.555 nan 8.290 nan 0.000 0.561 533 C N -0.327 118.985 119.300 0.019 0.000 2.492 533 C HA 0.179 4.639 4.460 -0.000 0.000 0.279 533 C C 2.494 177.569 174.990 0.142 0.000 1.335 533 C CA 0.948 60.006 59.018 0.067 0.000 1.734 533 C CB -1.218 26.545 27.740 0.039 0.000 2.027 533 C HN 0.614 nan 8.230 nan 0.000 0.496 534 H N 0.494 119.538 119.070 -0.042 0.000 2.352 534 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 534 H C 2.040 177.352 175.328 -0.026 0.000 1.097 534 H CA 1.843 57.868 56.048 -0.038 0.000 1.311 534 H CB -0.261 29.471 29.762 -0.049 0.000 1.377 534 H HN 0.676 nan 8.280 nan 0.000 0.504 535 N N 0.846 119.613 118.700 0.113 0.000 2.028 535 N HA -0.136 4.604 4.740 -0.000 0.000 0.194 535 N C 2.021 177.557 175.510 0.044 0.000 1.050 535 N CA 0.655 53.738 53.050 0.056 0.000 0.848 535 N CB -0.069 38.439 38.487 0.034 0.000 1.038 535 N HN 0.243 nan 8.380 nan 0.000 0.423 536 R N 0.549 121.078 120.500 0.048 0.000 2.127 536 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 536 R C 2.028 178.349 176.300 0.035 0.000 1.134 536 R CA 1.129 57.255 56.100 0.044 0.000 0.975 536 R CB -0.125 30.209 30.300 0.057 0.000 0.865 536 R HN 0.359 nan 8.270 nan 0.000 0.447 537 M N 0.452 120.071 119.600 0.031 0.000 2.558 537 M HA 0.006 4.486 4.480 -0.000 0.000 0.255 537 M C -0.082 176.216 176.300 -0.003 0.000 1.113 537 M CA 0.737 56.043 55.300 0.010 0.000 1.097 537 M CB 0.165 32.760 32.600 -0.009 0.000 1.426 537 M HN -0.005 nan 8.290 nan 0.000 0.488 538 K N 1.179 121.582 120.400 0.005 0.000 3.393 538 K HA -0.177 4.143 4.320 -0.000 0.000 0.272 538 K C 0.058 176.647 176.600 -0.018 0.000 1.004 538 K CA 0.109 56.396 56.287 -0.001 0.000 0.764 538 K CB -1.961 30.540 32.500 0.002 0.000 1.373 538 K HN 0.292 nan 8.250 nan 0.000 0.458 539 L N -2.426 118.776 121.223 -0.035 0.000 2.701 539 L HA 0.380 4.720 4.340 -0.000 0.000 0.238 539 L C 0.576 177.417 176.870 -0.049 0.000 1.106 539 L CA 0.245 55.050 54.840 -0.058 0.000 0.898 539 L CB 0.132 42.125 42.059 -0.110 0.000 1.188 539 L HN 0.154 nan 8.230 nan 0.000 0.508 543 A N 0.398 123.219 122.820 0.002 0.000 2.239 543 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 543 A C 1.109 178.695 177.584 0.003 0.000 1.171 543 A CA 1.495 53.534 52.037 0.002 0.000 0.768 543 A CB -0.620 18.381 19.000 0.003 0.000 0.790 543 A HN 0.330 nan 8.150 nan 0.000 0.478 544 D N 0.237 120.638 120.400 0.002 0.000 2.340 544 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 544 D C 0.381 176.684 176.300 0.004 0.000 1.081 544 D CA 0.616 54.617 54.000 0.003 0.000 0.842 544 D CB 0.164 40.965 40.800 0.001 0.000 0.934 544 D HN 0.508 nan 8.370 nan 0.000 0.511 545 T N -0.449 114.107 114.554 0.002 0.000 2.779 545 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 545 T C 0.026 174.725 174.700 -0.001 0.000 0.938 545 T CA -0.711 61.388 62.100 -0.001 0.000 1.119 545 T CB 1.843 70.707 68.868 -0.008 0.000 0.891 545 T HN 0.007 nan 8.240 nan 0.000 0.526 546 A N 2.352 125.170 122.820 -0.003 0.000 2.393 546 A HA 0.551 4.871 4.320 -0.000 0.000 0.306 546 A C 1.117 178.697 177.584 -0.006 0.000 1.050 546 A CA -1.051 50.991 52.037 0.008 0.000 0.724 546 A CB 0.861 19.873 19.000 0.020 0.000 1.248 546 A HN 0.987 nan 8.150 nan 0.000 0.424 547 C N 1.532 120.842 119.300 0.016 0.000 2.430 547 C HA 0.047 4.507 4.460 -0.000 0.000 0.288 547 C C 2.652 177.673 174.990 0.052 0.000 1.448 547 C CA 1.267 60.291 59.018 0.010 0.000 1.784 547 C CB -1.715 26.073 27.740 0.081 0.000 1.776 547 C HN 0.910 nan 8.230 nan 0.000 0.547 548 A N 0.296 123.162 122.820 0.076 0.000 2.119 548 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 548 A C 2.170 179.764 177.584 0.017 0.000 1.152 548 A CA 1.177 53.276 52.037 0.103 0.000 0.708 548 A CB -0.505 18.549 19.000 0.089 0.000 0.805 548 A HN 0.708 nan 8.150 nan 0.000 0.460 549 E N -0.571 119.600 120.200 -0.048 0.000 2.085 549 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 549 E C 1.107 177.640 176.600 -0.112 0.000 0.994 549 E CA 1.807 58.172 56.400 -0.059 0.000 0.801 549 E CB -0.163 29.510 29.700 -0.046 0.000 0.743 549 E HN 0.601 nan 8.360 nan 0.000 0.453 550 C N 0.055 119.178 119.300 -0.295 0.000 3.038 550 C HA 0.280 4.740 4.460 -0.000 0.000 0.279 550 C C -0.653 174.114 174.990 -0.371 0.000 1.276 550 C CA -0.317 58.479 59.018 -0.369 0.000 1.697 550 C CB -1.078 26.364 27.740 -0.496 0.000 2.032 550 C HN 0.502 nan 8.230 nan 0.000 0.636 551 H N -1.967 117.097 119.070 -0.009 0.000 3.057 551 H HA 0.351 4.907 4.556 -0.000 0.000 0.308 551 H C -1.188 174.233 175.328 0.154 0.000 1.276 551 H CA -0.974 55.103 56.048 0.048 0.000 1.325 551 H CB 0.166 29.947 29.762 0.032 0.000 1.963 551 H HN -0.028 nan 8.280 nan 0.000 0.524 552 K N 1.292 121.875 120.400 0.305 0.000 2.276 552 K HA 0.188 4.508 4.320 -0.000 0.000 0.283 552 K C -0.198 176.524 176.600 0.204 0.000 1.044 552 K CA -0.427 55.989 56.287 0.216 0.000 0.944 552 K CB 0.969 33.529 32.500 0.101 0.000 1.012 552 K HN 0.741 nan 8.250 nan 0.000 0.472 553 E N 3.360 123.627 120.200 0.111 0.000 2.366 553 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 553 E C -0.392 176.097 176.600 -0.185 0.000 1.051 553 E CA -0.287 55.958 56.400 -0.257 0.000 0.884 553 E CB 0.773 30.317 29.700 -0.260 0.000 1.006 553 E HN 0.453 nan 8.360 nan 0.000 0.417 554 R N 1.761 122.106 120.500 -0.259 0.000 2.541 554 R HA 0.678 5.018 4.340 -0.000 0.000 0.254 554 R C -0.032 176.191 176.300 -0.127 0.000 1.130 554 R CA -0.162 55.850 56.100 -0.147 0.000 1.152 554 R CB 0.899 31.120 30.300 -0.133 0.000 1.222 554 R HN 0.774 nan 8.270 nan 0.000 0.579 555 A N 0.000 122.769 122.820 -0.085 0.000 2.254 555 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 555 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 555 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 555 A HN 0.000 nan 8.150 nan 0.000 0.486