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 3gdr_1_B DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLDDKGDA LGQQYRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.568 176.600 -0.053 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 A N 0.711 123.492 122.820 -0.065 0.000 2.310 4 A HA 0.455 4.775 4.320 0.001 0.000 0.260 4 A C 0.300 177.820 177.584 -0.107 0.000 1.112 4 A CA 0.216 52.200 52.037 -0.089 0.000 0.804 4 A CB -0.115 18.826 19.000 -0.098 0.000 1.081 4 A HN 0.672 nan 8.150 nan 0.000 0.499 5 T N -2.331 112.163 114.554 -0.100 0.000 2.813 5 T HA 0.279 4.629 4.350 0.001 0.000 0.297 5 T C 0.733 175.389 174.700 -0.073 0.000 1.036 5 T CA 0.239 62.303 62.100 -0.061 0.000 1.044 5 T CB 0.029 68.897 68.868 -0.000 0.000 0.993 5 T HN 0.412 nan 8.240 nan 0.000 0.535 6 Y N 0.683 121.043 120.300 0.099 0.000 2.165 6 Y HA -0.026 4.525 4.550 0.001 0.000 0.286 6 Y C 2.662 178.516 175.900 -0.077 0.000 1.155 6 Y CA 1.476 59.565 58.100 -0.018 0.000 1.164 6 Y CB -0.917 37.664 38.460 0.202 0.000 0.978 6 Y HN 0.704 nan 8.280 nan 0.000 0.513 7 K N 0.778 121.242 120.400 0.106 0.000 2.032 7 K HA -0.217 4.104 4.320 0.001 0.000 0.209 7 K C 1.792 178.337 176.600 -0.093 0.000 1.048 7 K CA 2.087 58.310 56.287 -0.107 0.000 0.927 7 K CB -0.243 31.991 32.500 -0.444 0.000 0.712 7 K HN 0.385 nan 8.250 nan 0.000 0.441 8 E N -0.306 119.833 120.200 -0.101 0.000 2.106 8 E HA -0.130 4.221 4.350 0.001 0.000 0.192 8 E C 2.141 178.659 176.600 -0.137 0.000 0.984 8 E CA 1.123 57.462 56.400 -0.102 0.000 0.806 8 E CB -0.002 29.642 29.700 -0.093 0.000 0.750 8 E HN 0.271 nan 8.360 nan 0.000 0.458 9 R N 0.396 120.742 120.500 -0.256 0.000 2.115 9 R HA -0.050 4.291 4.340 0.001 0.000 0.230 9 R C 2.302 178.454 176.300 -0.246 0.000 1.111 9 R CA 1.027 56.887 56.100 -0.400 0.000 0.976 9 R CB -0.210 29.522 30.300 -0.946 0.000 0.870 9 R HN 0.093 nan 8.270 nan 0.000 0.445 10 A N 1.225 123.955 122.820 -0.149 0.000 1.930 10 A HA -0.044 4.277 4.320 0.001 0.000 0.217 10 A C 2.309 179.955 177.584 0.103 0.000 1.175 10 A CA 1.498 53.613 52.037 0.130 0.000 0.627 10 A CB -0.480 18.637 19.000 0.196 0.000 0.815 10 A HN 0.369 nan 8.150 nan 0.000 0.443 11 A N -0.558 122.281 122.820 0.032 0.000 2.067 11 A HA 0.032 4.352 4.320 0.001 0.000 0.219 11 A C 2.021 179.619 177.584 0.024 0.000 1.158 11 A CA 2.048 54.101 52.037 0.026 0.000 0.661 11 A CB -0.695 18.303 19.000 -0.003 0.000 0.801 11 A HN 0.781 nan 8.150 nan 0.000 0.452 12 T N -4.563 110.000 114.554 0.016 0.000 3.084 12 T HA 0.251 4.601 4.350 0.001 0.000 0.270 12 T C 0.233 174.935 174.700 0.003 0.000 1.008 12 T CA -0.235 61.861 62.100 -0.008 0.000 0.900 12 T CB -0.528 68.307 68.868 -0.054 0.000 1.084 12 T HN 0.455 nan 8.240 nan 0.000 0.538 13 H N 3.250 122.328 119.070 0.014 0.000 2.683 13 H HA 0.301 4.857 4.556 0.001 0.000 0.339 13 H C -0.958 174.397 175.328 0.045 0.000 1.081 13 H CA -1.346 54.733 56.048 0.051 0.000 1.432 13 H CB 1.408 31.265 29.762 0.157 0.000 1.462 13 H HN -0.034 nan 8.280 nan 0.000 0.557 14 P HA -0.087 nan 4.420 nan 0.000 0.221 14 P C 0.122 177.548 177.300 0.209 0.000 1.150 14 P CA 0.477 63.619 63.100 0.070 0.000 0.800 14 P CB 0.469 32.146 31.700 -0.039 0.000 0.787 15 S N 0.562 116.538 115.700 0.460 0.000 2.452 15 S HA 0.331 4.801 4.470 0.001 0.000 0.284 15 S C -1.730 172.962 174.600 0.154 0.000 1.171 15 S CA -1.669 56.695 58.200 0.274 0.000 1.064 15 S CB 1.003 64.340 63.200 0.227 0.000 0.967 15 S HN -0.172 nan 8.310 nan 0.000 0.484 16 P HA -0.070 nan 4.420 nan 0.000 0.218 16 P C 1.374 178.688 177.300 0.023 0.000 1.149 16 P CA 0.595 63.735 63.100 0.067 0.000 0.817 16 P CB 0.091 31.829 31.700 0.063 0.000 0.785 17 V N 0.131 120.044 119.914 -0.001 0.000 2.358 17 V HA -0.209 3.911 4.120 0.001 0.000 0.246 17 V C 2.449 178.459 176.094 -0.140 0.000 1.047 17 V CA 2.186 64.454 62.300 -0.053 0.000 1.035 17 V CB -1.726 30.061 31.823 -0.060 0.000 0.658 17 V HN 0.096 nan 8.190 nan 0.000 0.452 18 A N 0.057 122.743 122.820 -0.223 0.000 1.898 18 A HA -0.028 4.292 4.320 0.001 0.000 0.216 18 A C 2.425 179.875 177.584 -0.223 0.000 1.181 18 A CA 1.850 53.621 52.037 -0.444 0.000 0.620 18 A CB -0.722 17.735 19.000 -0.905 0.000 0.819 18 A HN 0.540 nan 8.150 nan 0.000 0.442 19 A N -0.014 122.788 122.820 -0.030 0.000 1.902 19 A HA -0.185 4.135 4.320 0.001 0.000 0.217 19 A C 2.127 179.773 177.584 0.104 0.000 1.181 19 A CA 2.089 54.213 52.037 0.146 0.000 0.623 19 A CB -0.474 18.608 19.000 0.138 0.000 0.818 19 A HN 0.555 nan 8.150 nan 0.000 0.443 20 K N -0.876 119.541 120.400 0.029 0.000 2.026 20 K HA -0.138 4.182 4.320 0.001 0.000 0.208 20 K C 1.895 178.494 176.600 -0.002 0.000 1.048 20 K CA 1.567 57.866 56.287 0.021 0.000 0.929 20 K CB -0.292 32.209 32.500 0.001 0.000 0.713 20 K HN 0.321 nan 8.250 nan 0.000 0.439 21 L N 0.399 121.566 121.223 -0.092 0.000 2.056 21 L HA -0.066 4.274 4.340 0.001 0.000 0.207 21 L C 1.842 178.632 176.870 -0.133 0.000 1.078 21 L CA 1.610 56.353 54.840 -0.162 0.000 0.749 21 L CB -0.535 41.333 42.059 -0.317 0.000 0.901 21 L HN 0.130 nan 8.230 nan 0.000 0.433 22 F N 0.211 120.127 119.950 -0.056 0.000 2.171 22 F HA -0.181 4.346 4.527 0.001 0.000 0.300 22 F C 2.303 178.144 175.800 0.068 0.000 1.090 22 F CA 1.720 59.712 58.000 -0.013 0.000 1.293 22 F CB -1.029 38.002 39.000 0.051 0.000 1.013 22 F HN 0.278 nan 8.300 nan 0.000 0.486 23 N N 0.031 118.883 118.700 0.254 0.000 2.216 23 N HA -0.105 4.635 4.740 0.001 0.000 0.183 23 N C 1.930 177.546 175.510 0.177 0.000 1.017 23 N CA 0.837 54.018 53.050 0.219 0.000 0.861 23 N CB -0.120 38.460 38.487 0.155 0.000 0.986 23 N HN 0.171 nan 8.380 nan 0.000 0.428 24 I N 0.788 121.419 120.570 0.103 0.000 2.226 24 I HA -0.276 3.894 4.170 0.001 0.000 0.245 24 I C 2.047 178.192 176.117 0.046 0.000 1.100 24 I CA 1.161 62.497 61.300 0.060 0.000 1.374 24 I CB -0.141 37.880 38.000 0.036 0.000 1.057 24 I HN 0.194 nan 8.210 nan 0.000 0.413 25 M N -0.570 119.055 119.600 0.042 0.000 2.117 25 M HA -0.262 4.218 4.480 0.001 0.000 0.262 25 M C 2.447 178.838 176.300 0.151 0.000 1.065 25 M CA 1.939 57.251 55.300 0.020 0.000 1.114 25 M CB -0.774 31.719 32.600 -0.177 0.000 1.361 25 M HN 0.265 nan 8.290 nan 0.000 0.408 26 H N 0.470 119.670 119.070 0.216 0.000 2.326 26 H HA -0.091 4.465 4.556 0.001 0.000 0.301 26 H C 1.757 177.139 175.328 0.089 0.000 1.081 26 H CA 2.069 58.298 56.048 0.302 0.000 1.334 26 H CB 0.013 29.961 29.762 0.311 0.000 1.385 26 H HN 0.386 nan 8.280 nan 0.000 0.504 27 E N -0.030 120.149 120.200 -0.036 0.000 2.153 27 E HA -0.119 4.232 4.350 0.001 0.000 0.194 27 E C 1.557 178.053 176.600 -0.174 0.000 0.988 27 E CA 1.167 57.492 56.400 -0.126 0.000 0.811 27 E CB 0.134 29.842 29.700 0.014 0.000 0.746 27 E HN 0.485 nan 8.360 nan 0.000 0.466 28 K N 0.017 120.316 120.400 -0.170 0.000 2.358 28 K HA 0.101 4.421 4.320 0.001 0.000 0.197 28 K C -0.298 176.075 176.600 -0.379 0.000 1.025 28 K CA -0.003 56.169 56.287 -0.192 0.000 1.104 28 K CB 0.669 33.114 32.500 -0.091 0.000 0.855 28 K HN -0.001 nan 8.250 nan 0.000 0.531 29 Q N 0.868 120.281 119.800 -0.646 0.000 2.463 29 Q HA -0.181 4.160 4.340 0.001 0.000 0.299 29 Q C -0.632 174.694 176.000 -1.124 0.000 1.353 29 Q CA 0.845 55.749 55.803 -1.498 0.000 0.828 29 Q CB -1.853 26.130 28.738 -1.257 0.000 1.157 29 Q HN 0.256 nan 8.270 nan 0.000 0.436 30 T N 0.013 114.279 114.554 -0.480 0.000 2.952 30 T HA 0.508 4.859 4.350 0.001 0.000 0.305 30 T C -0.333 174.451 174.700 0.140 0.000 1.064 30 T CA -0.386 61.702 62.100 -0.020 0.000 1.008 30 T CB 0.893 69.729 68.868 -0.053 0.000 1.078 30 T HN 0.381 nan 8.240 nan 0.000 0.459 31 N N 3.855 122.692 118.700 0.229 0.000 2.351 31 N HA 0.247 4.987 4.740 0.001 0.000 0.254 31 N C -0.547 175.002 175.510 0.066 0.000 1.241 31 N CA -0.509 52.584 53.050 0.071 0.000 0.883 31 N CB 0.130 38.674 38.487 0.096 0.000 1.202 31 N HN 0.391 nan 8.380 nan 0.000 0.512 32 L N 0.596 121.858 121.223 0.066 0.000 2.292 32 L HA 0.545 4.886 4.340 0.001 0.000 0.284 32 L C -0.717 176.151 176.870 -0.004 0.000 1.065 32 L CA -0.864 54.004 54.840 0.046 0.000 0.806 32 L CB 1.160 43.256 42.059 0.062 0.000 1.175 32 L HN 0.355 nan 8.230 nan 0.000 0.431 33 C N 5.585 124.881 119.300 -0.006 0.000 2.319 33 C HA 0.880 5.341 4.460 0.001 0.000 0.323 33 C C 0.265 175.232 174.990 -0.038 0.000 1.277 33 C CA -0.470 58.542 59.018 -0.009 0.000 1.517 33 C CB -0.121 27.646 27.740 0.044 0.000 2.206 33 C HN 1.053 nan 8.230 nan 0.000 0.486 34 A N 4.757 127.532 122.820 -0.076 0.000 2.289 34 A HA 0.617 4.937 4.320 0.001 0.000 0.298 34 A C 0.175 177.732 177.584 -0.044 0.000 1.208 34 A CA 0.010 51.994 52.037 -0.088 0.000 0.845 34 A CB 0.639 19.552 19.000 -0.145 0.000 1.125 34 A HN 1.138 nan 8.150 nan 0.000 0.517 35 S N 3.228 118.927 115.700 -0.001 0.000 2.434 35 S HA 0.523 4.993 4.470 0.001 0.000 0.318 35 S C -0.599 174.049 174.600 0.080 0.000 1.062 35 S CA -0.508 57.737 58.200 0.075 0.000 1.116 35 S CB -0.594 62.657 63.200 0.084 0.000 0.977 35 S HN 0.551 nan 8.310 nan 0.000 0.480 36 L N 5.676 126.917 121.223 0.030 0.000 2.297 36 L HA 0.437 4.777 4.340 0.001 0.000 0.277 36 L C -0.331 176.467 176.870 -0.119 0.000 1.040 36 L CA -0.684 54.066 54.840 -0.151 0.000 0.867 36 L CB 0.907 42.786 42.059 -0.300 0.000 1.244 36 L HN 0.611 nan 8.230 nan 0.000 0.433 37 D N 3.325 123.581 120.400 -0.240 0.000 2.622 37 D HA 0.240 4.880 4.640 0.001 0.000 0.262 37 D C 0.013 176.240 176.300 -0.122 0.000 1.189 37 D CA -0.294 53.489 54.000 -0.363 0.000 0.985 37 D CB 0.824 41.184 40.800 -0.733 0.000 0.994 37 D HN 0.193 nan 8.370 nan 0.000 0.513 38 V N -1.219 118.631 119.914 -0.107 0.000 2.966 38 V HA 0.485 4.605 4.120 0.001 0.000 0.317 38 V C 1.356 177.434 176.094 -0.025 0.000 1.070 38 V CA -1.059 61.203 62.300 -0.062 0.000 1.008 38 V CB 1.917 33.657 31.823 -0.138 0.000 1.070 38 V HN 0.104 nan 8.190 nan 0.000 0.457 39 R N 0.524 121.021 120.500 -0.005 0.000 2.119 39 R HA 0.103 4.443 4.340 0.001 0.000 0.222 39 R C 0.775 177.085 176.300 0.016 0.000 1.088 39 R CA 1.297 57.404 56.100 0.011 0.000 0.984 39 R CB -0.090 30.218 30.300 0.015 0.000 0.884 39 R HN 0.965 nan 8.270 nan 0.000 0.447 40 T N -3.674 110.880 114.554 0.000 0.000 2.887 40 T HA 0.227 4.577 4.350 0.001 0.000 0.288 40 T C 0.875 175.566 174.700 -0.014 0.000 1.021 40 T CA -0.829 61.272 62.100 0.001 0.000 1.000 40 T CB 2.232 71.097 68.868 -0.005 0.000 1.034 40 T HN -0.189 nan 8.240 nan 0.000 0.467 41 T N 1.086 115.633 114.554 -0.012 0.000 2.788 41 T HA -0.087 4.264 4.350 0.001 0.000 0.268 41 T C 1.810 176.484 174.700 -0.044 0.000 1.044 41 T CA 1.517 63.597 62.100 -0.033 0.000 1.139 41 T CB -0.289 68.545 68.868 -0.056 0.000 0.867 41 T HN 0.762 nan 8.240 nan 0.000 0.454 42 K N 1.111 121.489 120.400 -0.037 0.000 2.009 42 K HA -0.205 4.115 4.320 0.001 0.000 0.210 42 K C 2.361 178.935 176.600 -0.044 0.000 1.049 42 K CA 1.894 58.159 56.287 -0.036 0.000 0.929 42 K CB -0.146 32.339 32.500 -0.026 0.000 0.714 42 K HN 0.436 nan 8.250 nan 0.000 0.440 43 E N 0.779 120.949 120.200 -0.049 0.000 2.077 43 E HA -0.202 4.148 4.350 0.001 0.000 0.193 43 E C 2.210 178.742 176.600 -0.114 0.000 0.989 43 E CA 0.912 57.269 56.400 -0.072 0.000 0.800 43 E CB -0.144 29.514 29.700 -0.070 0.000 0.746 43 E HN 0.417 nan 8.360 nan 0.000 0.452 44 L N 0.663 121.822 121.223 -0.108 0.000 1.970 44 L HA -0.227 4.114 4.340 0.001 0.000 0.212 44 L C 2.416 179.228 176.870 -0.097 0.000 1.071 44 L CA 1.453 56.218 54.840 -0.124 0.000 0.751 44 L CB -0.258 41.754 42.059 -0.078 0.000 0.889 44 L HN 0.287 nan 8.230 nan 0.000 0.432 45 L N -0.399 120.788 121.223 -0.061 0.000 2.127 45 L HA -0.233 4.107 4.340 0.001 0.000 0.211 45 L C 2.538 179.390 176.870 -0.031 0.000 1.089 45 L CA 1.422 56.244 54.840 -0.031 0.000 0.757 45 L CB -0.656 41.389 42.059 -0.024 0.000 0.899 45 L HN 0.396 nan 8.230 nan 0.000 0.434 46 E N 0.280 120.451 120.200 -0.049 0.000 2.047 46 E HA -0.200 4.151 4.350 0.001 0.000 0.191 46 E C 2.361 178.918 176.600 -0.071 0.000 0.987 46 E CA 1.057 57.430 56.400 -0.045 0.000 0.799 46 E CB -0.148 29.526 29.700 -0.044 0.000 0.752 46 E HN 0.451 nan 8.360 nan 0.000 0.449 47 L N 0.702 121.854 121.223 -0.118 0.000 2.046 47 L HA -0.169 4.172 4.340 0.001 0.000 0.208 47 L C 2.533 179.304 176.870 -0.165 0.000 1.077 47 L CA 0.694 55.438 54.840 -0.160 0.000 0.747 47 L CB -0.429 41.460 42.059 -0.283 0.000 0.896 47 L HN 0.041 nan 8.230 nan 0.000 0.432 48 V N -0.023 119.803 119.914 -0.147 0.000 2.392 48 V HA -0.296 3.825 4.120 0.001 0.000 0.249 48 V C 2.492 178.504 176.094 -0.137 0.000 1.059 48 V CA 2.009 64.220 62.300 -0.149 0.000 1.051 48 V CB -0.452 31.354 31.823 -0.028 0.000 0.658 48 V HN 0.456 nan 8.190 nan 0.000 0.455 49 E N 0.626 120.785 120.200 -0.068 0.000 2.077 49 E HA -0.183 4.167 4.350 0.001 0.000 0.193 49 E C 2.148 178.604 176.600 -0.240 0.000 0.989 49 E CA 1.602 57.962 56.400 -0.068 0.000 0.800 49 E CB -0.401 29.321 29.700 0.037 0.000 0.746 49 E HN 0.538 nan 8.360 nan 0.000 0.452 50 A N 0.034 122.754 122.820 -0.167 0.000 1.930 50 A HA -0.052 4.268 4.320 0.001 0.000 0.217 50 A C 2.140 179.600 177.584 -0.207 0.000 1.175 50 A CA 1.119 53.063 52.037 -0.155 0.000 0.627 50 A CB -0.425 18.522 19.000 -0.089 0.000 0.815 50 A HN 0.330 nan 8.150 nan 0.000 0.443 51 L N -0.955 120.126 121.223 -0.236 0.000 2.446 51 L HA 0.082 4.422 4.340 0.001 0.000 0.219 51 L C 2.659 179.329 176.870 -0.334 0.000 1.116 51 L CA 0.409 55.102 54.840 -0.244 0.000 0.844 51 L CB -0.539 41.383 42.059 -0.228 0.000 0.970 51 L HN 0.462 nan 8.230 nan 0.000 0.457 52 G N 1.866 110.382 108.800 -0.473 0.000 2.649 52 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 52 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 52 G C -0.784 173.999 174.900 -0.195 0.000 1.189 52 G CA 1.118 45.951 45.100 -0.446 0.000 0.777 52 G HN 0.304 nan 8.290 nan 0.000 0.602 53 P HA 0.020 nan 4.420 nan 0.000 0.222 53 P C 1.565 178.840 177.300 -0.042 0.000 1.147 53 P CA 1.064 64.140 63.100 -0.041 0.000 0.790 53 P CB 0.180 31.851 31.700 -0.050 0.000 0.780 54 K N -0.754 119.594 120.400 -0.088 0.000 2.367 54 K HA 0.215 4.535 4.320 0.001 0.000 0.194 54 K C 1.181 177.746 176.600 -0.058 0.000 1.027 54 K CA 0.101 56.350 56.287 -0.063 0.000 1.075 54 K CB 0.121 32.588 32.500 -0.055 0.000 0.845 54 K HN 0.341 nan 8.250 nan 0.000 0.529 55 I N -2.764 117.756 120.570 -0.083 0.000 2.910 55 I HA 0.308 4.479 4.170 0.001 0.000 0.310 55 I C 1.089 177.206 176.117 0.000 0.000 1.043 55 I CA -1.068 60.183 61.300 -0.081 0.000 1.053 55 I CB 1.966 39.841 38.000 -0.208 0.000 1.242 55 I HN -0.095 nan 8.210 nan 0.000 0.452 56 C N 2.202 121.506 119.300 0.007 0.000 3.230 56 C HA 0.663 5.124 4.460 0.001 0.000 0.300 56 C C -0.008 175.039 174.990 0.094 0.000 1.292 56 C CA -0.234 58.814 59.018 0.049 0.000 1.707 56 C CB -0.409 27.314 27.740 -0.028 0.000 2.181 56 C HN 0.729 nan 8.230 nan 0.000 0.655 57 L N 0.683 121.937 121.223 0.051 0.000 2.505 57 L HA 0.780 5.121 4.340 0.001 0.000 0.259 57 L C -1.578 175.302 176.870 0.016 0.000 0.952 57 L CA -0.622 54.275 54.840 0.096 0.000 0.840 57 L CB 2.014 44.114 42.059 0.067 0.000 1.358 57 L HN 0.198 nan 8.230 nan 0.000 0.409 58 L N 3.891 125.166 121.223 0.086 0.000 2.325 58 L HA 0.570 4.911 4.340 0.001 0.000 0.281 58 L C -0.774 176.147 176.870 0.084 0.000 1.004 58 L CA -0.213 54.617 54.840 -0.016 0.000 0.823 58 L CB 1.267 43.281 42.059 -0.075 0.000 1.236 58 L HN 0.693 nan 8.230 nan 0.000 0.415 59 K N 3.729 124.129 120.400 0.000 0.000 2.264 59 K HA 0.452 4.772 4.320 0.001 0.000 0.277 59 K C -0.389 176.107 176.600 -0.175 0.000 1.067 59 K CA -0.331 55.842 56.287 -0.190 0.000 0.900 59 K CB 0.589 32.912 32.500 -0.295 0.000 1.124 59 K HN 0.812 nan 8.250 nan 0.000 0.469 60 T N 1.123 115.567 114.554 -0.183 0.000 2.902 60 T HA 0.291 4.642 4.350 0.001 0.000 0.280 60 T C -0.279 174.222 174.700 -0.332 0.000 0.992 60 T CA -0.587 61.476 62.100 -0.062 0.000 1.015 60 T CB 0.910 69.853 68.868 0.125 0.000 1.044 60 T HN 0.647 nan 8.240 nan 0.000 0.520 61 H N 0.633 119.657 119.070 -0.078 0.000 2.429 61 H HA 0.347 4.904 4.556 0.001 0.000 0.231 61 H C 1.188 176.448 175.328 -0.114 0.000 1.416 61 H CA -0.506 55.471 56.048 -0.118 0.000 1.443 61 H CB 0.419 30.116 29.762 -0.108 0.000 1.591 61 H HN 0.542 nan 8.280 nan 0.000 0.507 62 V N -1.759 118.093 119.914 -0.102 0.000 2.594 62 V HA -0.191 3.930 4.120 0.001 0.000 0.253 62 V C 1.541 177.420 176.094 -0.358 0.000 1.069 62 V CA 1.765 63.927 62.300 -0.230 0.000 1.082 62 V CB 0.157 31.677 31.823 -0.504 0.000 0.680 62 V HN 0.450 nan 8.190 nan 0.000 0.469 63 D N 1.417 121.589 120.400 -0.380 0.000 2.263 63 D HA -0.062 4.579 4.640 0.001 0.000 0.208 63 D C 1.947 178.209 176.300 -0.063 0.000 0.971 63 D CA 2.072 55.912 54.000 -0.266 0.000 0.867 63 D CB -0.049 40.620 40.800 -0.219 0.000 0.929 63 D HN 0.794 nan 8.370 nan 0.000 0.492 64 I N -2.268 118.288 120.570 -0.023 0.000 3.860 64 I HA 0.127 4.298 4.170 0.001 0.000 0.319 64 I C 0.555 176.698 176.117 0.043 0.000 1.279 64 I CA -0.204 61.105 61.300 0.014 0.000 1.220 64 I CB -0.000 38.002 38.000 0.003 0.000 1.027 64 I HN -0.248 nan 8.210 nan 0.000 0.428 65 L N 2.540 123.806 121.223 0.072 0.000 2.453 65 L HA 0.088 4.429 4.340 0.001 0.000 0.272 65 L C 1.721 178.670 176.870 0.132 0.000 1.182 65 L CA 0.190 55.099 54.840 0.116 0.000 0.858 65 L CB 1.323 43.504 42.059 0.204 0.000 1.120 65 L HN 0.366 nan 8.230 nan 0.000 0.474 66 T N -3.199 111.413 114.554 0.097 0.000 3.057 66 T HA 0.019 4.369 4.350 0.001 0.000 0.254 66 T C 0.412 175.168 174.700 0.092 0.000 1.094 66 T CA 0.327 62.478 62.100 0.085 0.000 1.088 66 T CB -0.135 68.764 68.868 0.051 0.000 0.934 66 T HN 0.700 nan 8.240 nan 0.000 0.497 67 D N 0.164 120.625 120.400 0.101 0.000 2.895 67 D HA 0.234 4.874 4.640 0.001 0.000 0.350 67 D C -0.447 175.903 176.300 0.083 0.000 1.389 67 D CA -0.965 53.078 54.000 0.072 0.000 0.812 67 D CB -1.092 39.721 40.800 0.021 0.000 1.164 67 D HN 0.359 nan 8.370 nan 0.000 0.455 68 F N 2.454 122.431 119.950 0.044 0.000 2.518 68 F HA 0.428 4.955 4.527 0.001 0.000 0.359 68 F C 0.171 175.968 175.800 -0.005 0.000 1.118 68 F CA 0.274 58.304 58.000 0.050 0.000 1.287 68 F CB 0.763 39.887 39.000 0.207 0.000 1.132 68 F HN 0.149 nan 8.300 nan 0.000 0.587 69 S N 6.493 121.576 115.700 -1.027 0.000 2.542 69 S HA 0.282 4.753 4.470 0.001 0.000 0.276 69 S C 0.130 174.205 174.600 -0.875 0.000 1.148 69 S CA -1.053 56.735 58.200 -0.686 0.000 0.886 69 S CB 1.349 64.366 63.200 -0.305 0.000 1.109 69 S HN 0.654 nan 8.310 nan 0.000 0.458 70 M N 1.514 120.816 119.600 -0.497 0.000 2.108 70 M HA -0.036 4.444 4.480 0.001 0.000 0.261 70 M C 1.742 177.877 176.300 -0.275 0.000 1.066 70 M CA 1.694 56.797 55.300 -0.329 0.000 1.107 70 M CB -1.423 31.120 32.600 -0.095 0.000 1.356 70 M HN 0.797 nan 8.290 nan 0.000 0.406 71 E N -0.594 119.476 120.200 -0.217 0.000 2.076 71 E HA -0.004 4.347 4.350 0.001 0.000 0.190 71 E C 2.130 178.623 176.600 -0.178 0.000 0.979 71 E CA 1.376 57.680 56.400 -0.160 0.000 0.807 71 E CB -0.376 29.256 29.700 -0.113 0.000 0.761 71 E HN 0.559 nan 8.360 nan 0.000 0.454 72 G N 0.063 108.731 108.800 -0.220 0.000 2.603 72 G HA2 -0.078 3.882 3.960 0.001 0.000 0.214 72 G HA3 -0.078 3.882 3.960 0.001 0.000 0.214 72 G C 1.411 176.173 174.900 -0.229 0.000 1.140 72 G CA 0.890 45.874 45.100 -0.193 0.000 0.800 72 G HN 0.188 nan 8.290 nan 0.000 0.533 73 T N 0.012 114.349 114.554 -0.362 0.000 3.205 73 T HA 0.064 4.415 4.350 0.001 0.000 0.238 73 T C 2.453 176.940 174.700 -0.354 0.000 0.974 73 T CA 0.603 62.485 62.100 -0.364 0.000 1.246 73 T CB -0.216 68.333 68.868 -0.531 0.000 1.007 73 T HN -0.060 nan 8.240 nan 0.000 0.414 74 V N 2.276 121.897 119.914 -0.488 0.000 2.295 74 V HA -0.177 3.943 4.120 0.001 0.000 0.246 74 V C 2.549 178.503 176.094 -0.233 0.000 1.049 74 V CA 1.901 63.931 62.300 -0.449 0.000 1.024 74 V CB -0.595 30.916 31.823 -0.520 0.000 0.648 74 V HN 0.396 nan 8.190 nan 0.000 0.447 75 K N 0.695 120.983 120.400 -0.185 0.000 2.001 75 K HA -0.174 4.147 4.320 0.001 0.000 0.214 75 K C -0.007 176.542 176.600 -0.085 0.000 1.050 75 K CA 2.171 58.393 56.287 -0.109 0.000 0.934 75 K CB -1.138 31.302 32.500 -0.099 0.000 0.718 75 K HN 0.458 nan 8.250 nan 0.000 0.443 76 P HA -0.146 nan 4.420 nan 0.000 0.221 76 P C 1.371 178.656 177.300 -0.026 0.000 1.150 76 P CA 0.857 63.925 63.100 -0.053 0.000 0.800 76 P CB 0.091 31.758 31.700 -0.055 0.000 0.787 77 L N 0.201 121.395 121.223 -0.047 0.000 2.056 77 L HA -0.053 4.287 4.340 0.001 0.000 0.207 77 L C 2.360 179.242 176.870 0.020 0.000 1.078 77 L CA 1.901 56.746 54.840 0.009 0.000 0.749 77 L CB -1.167 40.858 42.059 -0.056 0.000 0.901 77 L HN -0.210 nan 8.230 nan 0.000 0.433 78 K N -0.603 119.786 120.400 -0.020 0.000 2.097 78 K HA 0.019 4.339 4.320 0.001 0.000 0.205 78 K C 2.055 178.617 176.600 -0.064 0.000 1.050 78 K CA 1.214 57.488 56.287 -0.021 0.000 0.938 78 K CB -0.498 32.003 32.500 0.002 0.000 0.718 78 K HN 0.370 nan 8.250 nan 0.000 0.442 79 A N 1.321 124.110 122.820 -0.053 0.000 1.902 79 A HA -0.111 4.209 4.320 0.001 0.000 0.217 79 A C 2.321 179.855 177.584 -0.084 0.000 1.181 79 A CA 1.159 53.155 52.037 -0.068 0.000 0.623 79 A CB -0.617 18.352 19.000 -0.051 0.000 0.818 79 A HN 0.189 nan 8.150 nan 0.000 0.443 80 L N -0.574 120.642 121.223 -0.012 0.000 2.083 80 L HA -0.166 4.174 4.340 0.001 0.000 0.209 80 L C 2.928 179.729 176.870 -0.115 0.000 1.083 80 L CA 1.484 56.388 54.840 0.107 0.000 0.752 80 L CB -0.418 41.836 42.059 0.324 0.000 0.899 80 L HN 0.525 nan 8.230 nan 0.000 0.433 81 S N -0.273 115.179 115.700 -0.414 0.000 2.368 81 S HA -0.185 4.285 4.470 0.001 0.000 0.225 81 S C 2.071 176.329 174.600 -0.571 0.000 1.030 81 S CA 1.320 58.915 58.200 -1.009 0.000 0.999 81 S CB -0.035 62.839 63.200 -0.543 0.000 0.844 81 S HN 0.442 nan 8.310 nan 0.000 0.459 82 A N 1.089 123.729 122.820 -0.300 0.000 1.930 82 A HA 0.063 4.383 4.320 0.001 0.000 0.215 82 A C 2.126 179.590 177.584 -0.200 0.000 1.176 82 A CA 1.524 53.441 52.037 -0.200 0.000 0.632 82 A CB -0.599 18.320 19.000 -0.135 0.000 0.819 82 A HN 0.624 nan 8.150 nan 0.000 0.445 83 K N -1.742 118.509 120.400 -0.248 0.000 2.057 83 K HA -0.138 4.183 4.320 0.001 0.000 0.206 83 K C 1.228 177.585 176.600 -0.404 0.000 1.050 83 K CA 1.604 57.672 56.287 -0.364 0.000 0.935 83 K CB -0.232 31.951 32.500 -0.529 0.000 0.715 83 K HN 0.508 nan 8.250 nan 0.000 0.439 84 Y N 0.227 120.513 120.300 -0.024 0.000 2.462 84 Y HA 0.168 4.718 4.550 0.001 0.000 0.261 84 Y C -0.050 175.896 175.900 0.075 0.000 1.146 84 Y CA -0.184 57.969 58.100 0.087 0.000 1.283 84 Y CB 0.086 38.722 38.460 0.294 0.000 1.090 84 Y HN 0.192 nan 8.280 nan 0.000 0.526 85 N N 0.961 119.671 118.700 0.016 0.000 2.573 85 N HA -0.212 4.528 4.740 0.001 0.000 0.275 85 N C -1.439 174.133 175.510 0.103 0.000 1.208 85 N CA 0.768 53.811 53.050 -0.012 0.000 0.688 85 N CB -1.417 37.088 38.487 0.031 0.000 0.882 85 N HN 0.347 nan 8.380 nan 0.000 0.548 86 F N -0.681 119.307 119.950 0.063 0.000 2.668 86 F HA 0.728 5.255 4.527 0.001 0.000 0.309 86 F C -0.803 175.027 175.800 0.051 0.000 1.117 86 F CA -1.332 56.695 58.000 0.045 0.000 0.951 86 F CB 0.892 39.922 39.000 0.049 0.000 1.323 86 F HN -0.061 nan 8.300 nan 0.000 0.451 87 L N 2.029 123.436 121.223 0.307 0.000 2.400 87 L HA 0.613 4.953 4.340 0.001 0.000 0.264 87 L C -0.636 176.447 176.870 0.354 0.000 1.061 87 L CA -1.212 53.751 54.840 0.206 0.000 0.799 87 L CB 1.621 43.739 42.059 0.098 0.000 1.240 87 L HN 0.598 nan 8.230 nan 0.000 0.461 88 L N 1.469 122.862 121.223 0.282 0.000 2.307 88 L HA 0.418 4.759 4.340 0.001 0.000 0.284 88 L C -1.091 175.974 176.870 0.325 0.000 1.023 88 L CA -0.317 54.734 54.840 0.353 0.000 0.810 88 L CB 1.682 43.996 42.059 0.425 0.000 1.231 88 L HN 0.337 nan 8.230 nan 0.000 0.423 89 F N 3.662 123.679 119.950 0.111 0.000 2.500 89 F HA 0.432 4.960 4.527 0.001 0.000 0.349 89 F C -0.172 175.625 175.800 -0.005 0.000 1.127 89 F CA -1.305 56.704 58.000 0.015 0.000 0.998 89 F CB 1.240 40.226 39.000 -0.023 0.000 1.237 89 F HN 0.422 nan 8.300 nan 0.000 0.439 90 E N 3.823 124.031 120.200 0.012 0.000 2.313 90 E HA 0.173 4.523 4.350 0.001 0.000 0.276 90 E C 0.707 177.006 176.600 -0.501 0.000 1.031 90 E CA 0.121 56.390 56.400 -0.219 0.000 0.857 90 E CB 1.106 30.721 29.700 -0.142 0.000 1.040 90 E HN 0.707 nan 8.360 nan 0.000 0.408 91 N N 3.433 121.732 118.700 -0.669 0.000 2.069 91 N HA -0.219 4.521 4.740 0.001 0.000 0.191 91 N C 0.033 175.291 175.510 -0.420 0.000 1.031 91 N CA 0.849 53.495 53.050 -0.674 0.000 0.852 91 N CB -0.036 37.989 38.487 -0.769 0.000 1.018 91 N HN 0.412 nan 8.380 nan 0.000 0.423 92 R N 1.532 121.780 120.500 -0.420 0.000 3.491 92 R HA -0.139 4.201 4.340 0.001 0.000 0.269 92 R C -0.880 175.039 176.300 -0.634 0.000 0.661 92 R CA 0.734 56.510 56.100 -0.541 0.000 1.041 92 R CB -0.431 29.439 30.300 -0.716 0.000 0.934 92 R HN 0.256 nan 8.270 nan 0.000 0.360 93 K N 6.045 126.193 120.400 -0.420 0.000 2.183 93 K HA 0.094 4.414 4.320 0.001 0.000 0.272 93 K C -0.541 175.931 176.600 -0.213 0.000 1.113 93 K CA -0.295 55.811 56.287 -0.301 0.000 0.949 93 K CB 0.241 32.630 32.500 -0.183 0.000 1.365 93 K HN 0.313 nan 8.250 nan 0.000 0.420 94 F N 1.472 121.411 119.950 -0.018 0.000 2.602 94 F HA -0.017 4.510 4.527 0.001 0.000 0.367 94 F C 1.164 177.021 175.800 0.096 0.000 1.126 94 F CA 0.214 58.226 58.000 0.020 0.000 1.321 94 F CB 0.613 39.587 39.000 -0.044 0.000 1.094 94 F HN 0.500 nan 8.300 nan 0.000 0.594 95 A N 2.416 125.405 122.820 0.281 0.000 3.339 95 A HA 0.387 4.708 4.320 0.001 0.000 0.219 95 A C -0.739 176.934 177.584 0.148 0.000 0.974 95 A CA -0.345 51.824 52.037 0.221 0.000 1.050 95 A CB -0.161 18.959 19.000 0.201 0.000 1.271 95 A HN 0.649 nan 8.150 nan 0.000 0.565 96 D N -0.284 120.202 120.400 0.144 0.000 2.768 96 D HA 0.627 5.267 4.640 0.001 0.000 0.327 96 D C -0.833 175.512 176.300 0.074 0.000 1.302 96 D CA 0.019 54.078 54.000 0.098 0.000 0.897 96 D CB 2.077 42.937 40.800 0.100 0.000 1.420 96 D HN 0.504 nan 8.370 nan 0.000 0.494 97 I N -3.049 117.552 120.570 0.051 0.000 3.322 97 I HA 0.841 5.011 4.170 0.001 0.000 0.313 97 I C 0.913 177.044 176.117 0.023 0.000 1.129 97 I CA -0.337 60.981 61.300 0.031 0.000 0.963 97 I CB 1.405 39.421 38.000 0.026 0.000 1.273 97 I HN 0.611 nan 8.210 nan 0.000 0.473 98 G N 2.118 110.925 108.800 0.011 0.000 2.578 98 G HA2 -0.302 3.658 3.960 0.001 0.000 0.275 98 G HA3 -0.302 3.658 3.960 0.001 0.000 0.275 98 G C 0.346 175.252 174.900 0.010 0.000 1.271 98 G CA 0.610 45.715 45.100 0.008 0.000 0.941 98 G HN 0.887 nan 8.290 nan 0.000 0.564 99 N N -0.184 118.524 118.700 0.013 0.000 2.272 99 N HA -0.095 4.645 4.740 0.001 0.000 0.185 99 N C 2.371 177.899 175.510 0.029 0.000 1.014 99 N CA 1.924 54.984 53.050 0.016 0.000 0.870 99 N CB -0.610 37.886 38.487 0.015 0.000 0.975 99 N HN 0.607 nan 8.380 nan 0.000 0.433 100 T N 0.783 115.359 114.554 0.036 0.000 2.674 100 T HA -0.072 4.278 4.350 0.001 0.000 0.265 100 T C 2.028 176.769 174.700 0.069 0.000 1.039 100 T CA 0.814 62.946 62.100 0.054 0.000 1.150 100 T CB -0.396 68.505 68.868 0.056 0.000 0.864 100 T HN 0.007 nan 8.240 nan 0.000 0.427 101 V N 1.033 120.980 119.914 0.055 0.000 2.626 101 V HA -0.092 4.029 4.120 0.001 0.000 0.252 101 V C 2.273 178.360 176.094 -0.012 0.000 1.067 101 V CA 1.598 63.924 62.300 0.043 0.000 1.081 101 V CB -0.375 31.456 31.823 0.013 0.000 0.686 101 V HN 0.437 nan 8.190 nan 0.000 0.468 102 K N -0.457 119.948 120.400 0.007 0.000 2.057 102 K HA -0.060 4.260 4.320 0.001 0.000 0.206 102 K C 1.996 178.625 176.600 0.049 0.000 1.050 102 K CA 1.450 57.752 56.287 0.025 0.000 0.935 102 K CB -0.195 32.313 32.500 0.014 0.000 0.715 102 K HN 0.398 nan 8.250 nan 0.000 0.439 103 L N 0.934 122.188 121.223 0.051 0.000 2.240 103 L HA -0.138 4.202 4.340 0.001 0.000 0.211 103 L C 2.290 179.224 176.870 0.107 0.000 1.106 103 L CA 0.942 55.818 54.840 0.060 0.000 0.793 103 L CB -0.233 41.857 42.059 0.053 0.000 0.927 103 L HN 0.215 nan 8.230 nan 0.000 0.446 104 Q N -1.174 118.718 119.800 0.153 0.000 2.224 104 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 104 Q C 1.860 178.089 176.000 0.382 0.000 0.970 104 Q CA 1.477 57.442 55.803 0.271 0.000 0.865 104 Q CB -0.052 28.897 28.738 0.353 0.000 0.922 104 Q HN 0.466 nan 8.270 nan 0.000 0.445 105 Y N 0.210 120.510 120.300 -0.001 0.000 2.397 105 Y HA -0.038 4.512 4.550 0.001 0.000 0.292 105 Y C 2.289 178.158 175.900 -0.051 0.000 1.115 105 Y CA 1.132 59.131 58.100 -0.168 0.000 1.208 105 Y CB 0.022 38.099 38.460 -0.640 0.000 1.046 105 Y HN 0.089 nan 8.280 nan 0.000 0.552 106 S N -0.348 115.285 115.700 -0.111 0.000 2.475 106 S HA 0.476 4.947 4.470 0.001 0.000 0.224 106 S C 1.128 175.697 174.600 -0.052 0.000 1.042 106 S CA 0.143 58.230 58.200 -0.188 0.000 0.935 106 S CB -0.299 62.820 63.200 -0.135 0.000 0.801 106 S HN 0.370 nan 8.310 nan 0.000 0.509 107 A N 1.011 123.844 122.820 0.022 0.000 3.791 107 A HA 0.865 5.185 4.320 0.001 0.000 0.159 107 A C 1.116 178.752 177.584 0.086 0.000 1.359 107 A CA -0.210 51.856 52.037 0.049 0.000 0.899 107 A CB -0.516 18.507 19.000 0.039 0.000 1.642 107 A HN 1.681 nan 8.150 nan 0.000 0.612 108 G N -2.367 106.471 108.800 0.064 0.000 2.645 108 G HA2 -0.051 3.909 3.960 0.001 0.000 0.239 108 G HA3 -0.051 3.909 3.960 0.001 0.000 0.239 108 G C 0.655 175.556 174.900 0.002 0.000 1.331 108 G CA 0.255 45.382 45.100 0.046 0.000 0.890 108 G HN 1.421 nan 8.290 nan 0.000 0.572 109 V N -0.192 119.645 119.914 -0.129 0.000 2.591 109 V HA -0.012 4.108 4.120 0.001 0.000 0.249 109 V C 2.302 178.302 176.094 -0.157 0.000 1.053 109 V CA 2.606 64.777 62.300 -0.216 0.000 1.068 109 V CB -0.725 30.827 31.823 -0.451 0.000 0.689 109 V HN 0.576 nan 8.190 nan 0.000 0.462 110 Y N 0.058 120.405 120.300 0.078 0.000 2.420 110 Y HA 0.172 4.723 4.550 0.001 0.000 0.292 110 Y C 1.489 177.600 175.900 0.351 0.000 1.119 110 Y CA -0.424 57.708 58.100 0.054 0.000 1.229 110 Y CB -0.402 37.973 38.460 -0.142 0.000 1.026 110 Y HN 0.144 nan 8.280 nan 0.000 0.554 111 R N 0.510 121.204 120.500 0.324 0.000 3.184 111 R HA -0.258 4.082 4.340 0.001 0.000 0.242 111 R C 0.837 177.216 176.300 0.132 0.000 0.907 111 R CA 0.616 56.841 56.100 0.207 0.000 0.618 111 R CB -2.407 28.020 30.300 0.212 0.000 1.016 111 R HN 0.467 nan 8.270 nan 0.000 0.469 112 I N 0.248 120.828 120.570 0.017 0.000 2.145 112 I HA -0.379 3.792 4.170 0.001 0.000 0.244 112 I C 2.631 178.287 176.117 -0.769 0.000 1.075 112 I CA 2.034 63.052 61.300 -0.471 0.000 1.332 112 I CB -0.345 37.602 38.000 -0.089 0.000 1.033 112 I HN 0.572 nan 8.210 nan 0.000 0.410 113 A N -0.012 122.368 122.820 -0.733 0.000 2.076 113 A HA -0.219 4.102 4.320 0.001 0.000 0.220 113 A C 2.161 179.497 177.584 -0.413 0.000 1.160 113 A CA 1.599 53.114 52.037 -0.871 0.000 0.653 113 A CB -0.574 17.622 19.000 -1.340 0.000 0.801 113 A HN 0.512 nan 8.150 nan 0.000 0.455 114 E N -1.194 118.844 120.200 -0.271 0.000 2.274 114 E HA -0.118 4.232 4.350 0.001 0.000 0.194 114 E C 1.558 178.224 176.600 0.109 0.000 0.996 114 E CA 1.185 57.572 56.400 -0.022 0.000 0.840 114 E CB -0.092 29.694 29.700 0.143 0.000 0.772 114 E HN 1.068 nan 8.360 nan 0.000 0.491 115 W N -1.372 119.955 121.300 0.046 0.000 2.701 115 W HA 0.488 5.149 4.660 0.001 0.000 0.254 115 W C 0.141 176.716 176.519 0.093 0.000 1.017 115 W CA -0.262 57.124 57.345 0.069 0.000 1.326 115 W CB -0.025 29.492 29.460 0.095 0.000 0.881 115 W HN -0.197 nan 8.180 nan 0.000 0.647 116 A N 3.119 125.671 122.820 -0.446 0.000 2.350 116 A HA 0.182 4.503 4.320 0.001 0.000 0.293 116 A C 1.074 178.646 177.584 -0.019 0.000 1.231 116 A CA 0.156 52.047 52.037 -0.243 0.000 0.883 116 A CB 0.127 18.806 19.000 -0.536 0.000 1.133 116 A HN 0.175 nan 8.150 nan 0.000 0.533 117 D N 1.889 122.336 120.400 0.077 0.000 2.117 117 D HA -0.073 4.567 4.640 0.001 0.000 0.197 117 D C 0.357 176.676 176.300 0.032 0.000 0.987 117 D CA 1.596 55.632 54.000 0.060 0.000 0.829 117 D CB 0.176 41.011 40.800 0.059 0.000 0.961 117 D HN 0.598 nan 8.370 nan 0.000 0.460 118 I N 0.189 120.785 120.570 0.042 0.000 2.608 118 I HA 0.169 4.340 4.170 0.001 0.000 0.295 118 I C 0.011 176.189 176.117 0.103 0.000 1.049 118 I CA -0.447 60.830 61.300 -0.039 0.000 1.063 118 I CB 2.422 40.298 38.000 -0.207 0.000 1.248 118 I HN -0.152 nan 8.210 nan 0.000 0.424 119 T N 0.949 115.513 114.554 0.016 0.000 2.838 119 T HA 0.670 5.021 4.350 0.001 0.000 0.292 119 T C -1.003 173.725 174.700 0.047 0.000 1.113 119 T CA -0.983 61.220 62.100 0.171 0.000 1.008 119 T CB 2.028 71.010 68.868 0.190 0.000 1.259 119 T HN 0.610 nan 8.240 nan 0.000 0.520 120 N N -0.599 118.195 118.700 0.157 0.000 2.284 120 N HA 0.746 5.487 4.740 0.001 0.000 0.289 120 N C -1.524 174.008 175.510 0.036 0.000 1.179 120 N CA -1.016 52.051 53.050 0.027 0.000 0.774 120 N CB 1.857 40.384 38.487 0.067 0.000 1.548 120 N HN 1.144 nan 8.380 nan 0.000 0.473 121 A N 0.002 122.800 122.820 -0.037 0.000 2.539 121 A HA 0.541 4.862 4.320 0.001 0.000 0.296 121 A C -1.327 176.225 177.584 -0.053 0.000 1.073 121 A CA -0.735 51.302 52.037 0.001 0.000 0.700 121 A CB 0.989 20.027 19.000 0.062 0.000 1.296 121 A HN 0.745 nan 8.150 nan 0.000 0.405 122 H N 0.544 119.671 119.070 0.094 0.000 2.610 122 H HA 0.304 4.861 4.556 0.001 0.000 0.336 122 H C 1.407 176.793 175.328 0.097 0.000 1.087 122 H CA 0.955 57.074 56.048 0.119 0.000 1.405 122 H CB 1.690 31.527 29.762 0.125 0.000 1.460 122 H HN 0.847 nan 8.280 nan 0.000 0.538 123 G N 2.242 111.166 108.800 0.206 0.000 2.712 123 G HA2 -0.123 3.838 3.960 0.001 0.000 0.212 123 G HA3 -0.123 3.838 3.960 0.001 0.000 0.212 123 G C 1.620 176.530 174.900 0.016 0.000 1.142 123 G CA 0.275 45.392 45.100 0.028 0.000 0.789 123 G HN 0.503 nan 8.290 nan 0.000 0.535 124 V N 1.753 121.773 119.914 0.177 0.000 2.370 124 V HA -0.239 3.881 4.120 0.001 0.000 0.252 124 V C 2.983 179.131 176.094 0.090 0.000 1.068 124 V CA 2.473 64.888 62.300 0.190 0.000 1.061 124 V CB -0.179 31.806 31.823 0.271 0.000 0.656 124 V HN 0.371 nan 8.190 nan 0.000 0.455 125 V N -1.213 118.752 119.914 0.086 0.000 3.217 125 V HA 0.514 4.634 4.120 0.001 0.000 0.264 125 V C 1.094 177.209 176.094 0.034 0.000 1.135 125 V CA 0.698 63.034 62.300 0.059 0.000 1.142 125 V CB -1.427 30.437 31.823 0.069 0.000 0.754 125 V HN 1.286 nan 8.190 nan 0.000 0.484 126 G N 0.574 109.385 108.800 0.019 0.000 2.661 126 G HA2 -0.095 3.865 3.960 0.001 0.000 0.685 126 G HA3 -0.095 3.865 3.960 0.001 0.000 0.685 126 G C -1.446 173.459 174.900 0.008 0.000 1.298 126 G CA -0.221 44.880 45.100 0.002 0.000 0.855 126 G HN 0.270 nan 8.290 nan 0.000 0.560 127 P HA -0.077 nan 4.420 nan 0.000 0.226 127 P C 1.818 179.129 177.300 0.019 0.000 1.146 127 P CA 1.832 64.940 63.100 0.014 0.000 0.773 127 P CB -0.339 31.370 31.700 0.015 0.000 0.772 128 G N 0.490 109.299 108.800 0.015 0.000 2.448 128 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 128 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 128 G C 1.509 176.416 174.900 0.010 0.000 1.127 128 G CA 0.137 45.244 45.100 0.012 0.000 0.766 128 G HN 0.332 nan 8.290 nan 0.000 0.552 129 I N 0.153 120.735 120.570 0.019 0.000 2.439 129 I HA -0.088 4.082 4.170 0.001 0.000 0.251 129 I C 2.547 178.671 176.117 0.012 0.000 1.139 129 I CA 0.559 61.868 61.300 0.014 0.000 1.438 129 I CB 0.161 38.185 38.000 0.041 0.000 1.085 129 I HN 0.061 nan 8.210 nan 0.000 0.427 130 V N 0.832 120.771 119.914 0.041 0.000 2.323 130 V HA -0.237 3.884 4.120 0.001 0.000 0.244 130 V C 2.651 178.792 176.094 0.078 0.000 1.041 130 V CA 2.040 64.405 62.300 0.110 0.000 1.025 130 V CB -0.768 31.120 31.823 0.108 0.000 0.656 130 V HN 0.643 nan 8.190 nan 0.000 0.451 131 S N 0.769 116.479 115.700 0.017 0.000 2.402 131 S HA -0.068 4.402 4.470 0.001 0.000 0.229 131 S C 2.057 176.613 174.600 -0.075 0.000 1.021 131 S CA 1.309 59.487 58.200 -0.037 0.000 0.974 131 S CB -0.771 62.418 63.200 -0.019 0.000 0.800 131 S HN 0.531 nan 8.310 nan 0.000 0.484 132 G N 2.012 110.781 108.800 -0.051 0.000 2.404 132 G HA2 0.031 3.991 3.960 0.001 0.000 0.215 132 G HA3 0.031 3.991 3.960 0.001 0.000 0.215 132 G C 1.458 176.304 174.900 -0.090 0.000 1.174 132 G CA 0.741 45.806 45.100 -0.060 0.000 0.780 132 G HN 0.490 nan 8.290 nan 0.000 0.537 133 L N 0.269 121.421 121.223 -0.119 0.000 2.141 133 L HA -0.022 4.318 4.340 0.001 0.000 0.209 133 L C 2.791 179.541 176.870 -0.200 0.000 1.094 133 L CA 1.335 56.063 54.840 -0.187 0.000 0.763 133 L CB -0.300 41.578 42.059 -0.301 0.000 0.908 133 L HN 0.237 nan 8.230 nan 0.000 0.437 134 K N 0.428 120.557 120.400 -0.452 0.000 2.002 134 K HA -0.285 4.036 4.320 0.001 0.000 0.209 134 K C 2.192 178.517 176.600 -0.458 0.000 1.048 134 K CA 1.901 57.591 56.287 -0.996 0.000 0.930 134 K CB -0.102 31.899 32.500 -0.832 0.000 0.714 134 K HN 0.261 nan 8.250 nan 0.000 0.438 135 Q N -0.015 119.636 119.800 -0.248 0.000 2.084 135 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 135 Q C 1.892 177.837 176.000 -0.091 0.000 0.978 135 Q CA 1.658 57.375 55.803 -0.142 0.000 0.844 135 Q CB -0.219 28.463 28.738 -0.092 0.000 0.898 135 Q HN 0.439 nan 8.270 nan 0.000 0.426 136 A N 0.884 123.678 122.820 -0.044 0.000 1.883 136 A HA -0.167 4.153 4.320 0.001 0.000 0.217 136 A C 2.334 179.919 177.584 0.001 0.000 1.186 136 A CA 1.860 53.905 52.037 0.014 0.000 0.624 136 A CB -1.192 17.889 19.000 0.134 0.000 0.822 136 A HN 0.592 nan 8.150 nan 0.000 0.444 137 A N -0.001 122.861 122.820 0.071 0.000 1.883 137 A HA -0.225 4.096 4.320 0.001 0.000 0.217 137 A C 1.892 179.458 177.584 -0.030 0.000 1.186 137 A CA 1.780 53.852 52.037 0.059 0.000 0.624 137 A CB -0.661 18.419 19.000 0.133 0.000 0.822 137 A HN 0.671 nan 8.150 nan 0.000 0.444 138 E N -0.241 119.914 120.200 -0.074 0.000 2.153 138 E HA -0.201 4.150 4.350 0.001 0.000 0.194 138 E C 1.877 178.449 176.600 -0.046 0.000 0.988 138 E CA 1.378 57.740 56.400 -0.063 0.000 0.811 138 E CB -0.193 29.455 29.700 -0.086 0.000 0.746 138 E HN 0.788 nan 8.360 nan 0.000 0.466 139 E N 0.395 120.566 120.200 -0.048 0.000 2.170 139 E HA -0.061 4.289 4.350 0.001 0.000 0.191 139 E C 2.139 178.714 176.600 -0.041 0.000 0.981 139 E CA 0.526 56.902 56.400 -0.040 0.000 0.830 139 E CB 0.260 29.937 29.700 -0.038 0.000 0.775 139 E HN 0.048 nan 8.360 nan 0.000 0.470 140 V N 0.460 120.339 119.914 -0.058 0.000 2.407 140 V HA -0.059 4.062 4.120 0.001 0.000 0.245 140 V C 1.230 177.297 176.094 -0.045 0.000 1.041 140 V CA 1.394 63.652 62.300 -0.069 0.000 1.040 140 V CB 0.383 32.123 31.823 -0.137 0.000 0.671 140 V HN 0.195 nan 8.190 nan 0.000 0.455 141 T N -1.321 113.211 114.554 -0.036 0.000 2.868 141 T HA 0.318 4.669 4.350 0.001 0.000 0.306 141 T C 0.425 175.122 174.700 -0.004 0.000 1.224 141 T CA -0.351 61.740 62.100 -0.014 0.000 1.012 141 T CB 2.015 70.877 68.868 -0.009 0.000 1.221 141 T HN 0.367 nan 8.240 nan 0.000 0.499 142 K N 1.170 121.572 120.400 0.003 0.000 2.365 142 K HA 0.221 4.542 4.320 0.001 0.000 0.197 142 K C 0.276 176.885 176.600 0.016 0.000 1.042 142 K CA 0.160 56.450 56.287 0.007 0.000 0.987 142 K CB 0.201 32.705 32.500 0.006 0.000 0.779 142 K HN 0.341 nan 8.250 nan 0.000 0.484 143 E N 3.344 123.556 120.200 0.020 0.000 2.392 143 E HA 0.103 4.454 4.350 0.001 0.000 0.264 143 E C -2.148 174.478 176.600 0.042 0.000 1.024 143 E CA -2.369 54.048 56.400 0.029 0.000 0.903 143 E CB 0.232 29.951 29.700 0.032 0.000 0.963 143 E HN 0.237 nan 8.360 nan 0.000 0.432 144 P HA 0.112 nan 4.420 nan 0.000 0.269 144 P C -0.234 177.120 177.300 0.090 0.000 1.209 144 P CA -0.036 63.106 63.100 0.070 0.000 0.776 144 P CB 0.848 32.582 31.700 0.057 0.000 0.876 145 R N 0.860 121.452 120.500 0.154 0.000 2.795 145 R HA 0.752 5.093 4.340 0.001 0.000 0.275 145 R C 0.036 176.447 176.300 0.185 0.000 0.981 145 R CA -0.680 55.540 56.100 0.200 0.000 0.917 145 R CB 2.556 33.052 30.300 0.326 0.000 1.202 145 R HN 0.718 nan 8.270 nan 0.000 0.469 146 G N 0.769 109.546 108.800 -0.038 0.000 2.574 146 G HA2 0.604 4.564 3.960 0.001 0.000 0.299 146 G HA3 0.604 4.564 3.960 0.001 0.000 0.299 146 G C -1.853 172.691 174.900 -0.594 0.000 1.298 146 G CA -0.402 44.499 45.100 -0.332 0.000 0.952 146 G HN 0.323 nan 8.290 nan 0.000 0.477 147 L N 0.495 121.197 121.223 -0.868 0.000 2.386 147 L HA 0.753 5.093 4.340 0.001 0.000 0.271 147 L C -1.049 175.516 176.870 -0.508 0.000 0.993 147 L CA -0.763 53.639 54.840 -0.729 0.000 0.819 147 L CB 1.841 43.301 42.059 -0.999 0.000 1.294 147 L HN 0.429 nan 8.230 nan 0.000 0.414 148 L N 5.174 126.157 121.223 -0.401 0.000 2.322 148 L HA 0.542 4.882 4.340 0.001 0.000 0.281 148 L C -0.485 176.240 176.870 -0.242 0.000 1.014 148 L CA -0.715 53.904 54.840 -0.369 0.000 0.815 148 L CB 1.801 43.628 42.059 -0.388 0.000 1.247 148 L HN 0.532 nan 8.230 nan 0.000 0.421 149 M N 3.873 123.351 119.600 -0.203 0.000 2.277 149 M HA 0.327 4.808 4.480 0.001 0.000 0.350 149 M C -0.226 176.122 176.300 0.080 0.000 1.180 149 M CA -0.509 54.778 55.300 -0.022 0.000 1.103 149 M CB 1.355 34.002 32.600 0.079 0.000 1.577 149 M HN 0.427 nan 8.290 nan 0.000 0.459 150 L N 2.801 124.045 121.223 0.034 0.000 2.399 150 L HA 0.201 4.542 4.340 0.001 0.000 0.257 150 L C 1.358 178.312 176.870 0.140 0.000 1.236 150 L CA -0.319 54.550 54.840 0.048 0.000 1.144 150 L CB -0.200 41.804 42.059 -0.092 0.000 1.379 150 L HN 0.922 nan 8.230 nan 0.000 0.414 151 A N 2.395 125.271 122.820 0.093 0.000 1.930 151 A HA 0.029 4.349 4.320 0.001 0.000 0.215 151 A C 0.823 178.435 177.584 0.045 0.000 1.176 151 A CA 0.875 52.906 52.037 -0.010 0.000 0.632 151 A CB 0.115 18.896 19.000 -0.365 0.000 0.819 151 A HN 0.592 nan 8.150 nan 0.000 0.445 152 E N -0.088 120.132 120.200 0.034 0.000 2.283 152 E HA 0.494 4.844 4.350 0.001 0.000 0.258 152 E C -1.519 175.110 176.600 0.047 0.000 0.893 152 E CA -0.342 56.079 56.400 0.035 0.000 0.798 152 E CB 1.577 31.279 29.700 0.004 0.000 1.242 152 E HN 0.325 nan 8.360 nan 0.000 0.414 153 L N 1.476 122.726 121.223 0.045 0.000 2.399 153 L HA 0.267 4.608 4.340 0.001 0.000 0.266 153 L C 1.237 178.127 176.870 0.034 0.000 1.114 153 L CA -0.164 54.703 54.840 0.045 0.000 0.804 153 L CB 1.136 43.220 42.059 0.042 0.000 1.146 153 L HN 0.553 nan 8.230 nan 0.000 0.451 154 S N -1.484 114.242 115.700 0.044 0.000 2.578 154 S HA 0.093 4.564 4.470 0.001 0.000 0.231 154 S C 0.441 175.065 174.600 0.041 0.000 0.994 154 S CA -0.814 57.414 58.200 0.046 0.000 0.956 154 S CB -0.475 62.767 63.200 0.069 0.000 0.870 154 S HN 0.691 nan 8.310 nan 0.000 0.494 155 C N 1.834 121.152 119.300 0.030 0.000 2.604 155 C HA 0.581 5.041 4.460 0.001 0.000 0.396 155 C C 0.659 175.652 174.990 0.004 0.000 1.282 155 C CA -1.364 57.666 59.018 0.021 0.000 2.292 155 C CB -0.366 27.385 27.740 0.017 0.000 2.633 155 C HN 0.610 nan 8.230 nan 0.000 0.620 156 K N 1.575 121.975 120.400 0.000 0.000 2.453 156 K HA 0.340 4.660 4.320 0.001 0.000 0.280 156 K C 1.325 177.914 176.600 -0.020 0.000 1.045 156 K CA 1.214 57.495 56.287 -0.010 0.000 1.059 156 K CB -0.402 32.092 32.500 -0.011 0.000 0.901 156 K HN 1.739 nan 8.250 nan 0.000 0.475 157 G N 2.831 111.616 108.800 -0.024 0.000 2.153 157 G HA2 -0.323 3.637 3.960 0.001 0.000 0.252 157 G HA3 -0.323 3.637 3.960 0.001 0.000 0.252 157 G C 0.028 174.898 174.900 -0.050 0.000 0.994 157 G CA 0.495 45.574 45.100 -0.034 0.000 0.698 157 G HN 0.891 nan 8.290 nan 0.000 0.521 158 S N -0.767 114.902 115.700 -0.051 0.000 2.566 158 S HA 0.465 4.935 4.470 0.001 0.000 0.280 158 S C 1.205 175.738 174.600 -0.113 0.000 1.343 158 S CA 0.030 58.181 58.200 -0.081 0.000 1.036 158 S CB 1.162 64.325 63.200 -0.062 0.000 0.866 158 S HN 0.583 nan 8.310 nan 0.000 0.526 159 L N 0.747 121.857 121.223 -0.190 0.000 2.741 159 L HA 0.274 4.615 4.340 0.001 0.000 0.237 159 L C 1.415 178.084 176.870 -0.335 0.000 1.178 159 L CA -0.151 54.553 54.840 -0.225 0.000 0.973 159 L CB -0.614 41.297 42.059 -0.246 0.000 1.255 159 L HN 0.887 nan 8.230 nan 0.000 0.498 160 A N 1.095 123.741 122.820 -0.290 0.000 3.029 160 A HA 0.264 4.584 4.320 0.001 0.000 0.251 160 A C 1.108 178.695 177.584 0.005 0.000 1.749 160 A CA -0.062 51.864 52.037 -0.185 0.000 1.386 160 A CB -0.987 17.979 19.000 -0.057 0.000 1.043 160 A HN 0.416 nan 8.150 nan 0.000 0.638 161 T N -3.280 111.284 114.554 0.016 0.000 2.833 161 T HA 0.503 4.853 4.350 0.001 0.000 0.292 161 T C 1.700 176.437 174.700 0.062 0.000 1.031 161 T CA 0.083 62.202 62.100 0.032 0.000 0.937 161 T CB 0.371 69.246 68.868 0.012 0.000 1.256 161 T HN 0.568 nan 8.240 nan 0.000 0.551 162 G N 0.531 109.349 108.800 0.030 0.000 2.719 162 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 162 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 162 G C 1.405 176.315 174.900 0.017 0.000 1.234 162 G CA 1.036 46.145 45.100 0.016 0.000 0.788 162 G HN 0.769 nan 8.290 nan 0.000 0.619 163 E N -0.449 119.769 120.200 0.030 0.000 2.150 163 E HA -0.082 4.268 4.350 0.001 0.000 0.193 163 E C 2.044 178.657 176.600 0.020 0.000 0.985 163 E CA 0.714 57.125 56.400 0.017 0.000 0.814 163 E CB -0.331 29.383 29.700 0.023 0.000 0.752 163 E HN 0.653 nan 8.360 nan 0.000 0.466 164 Y N 1.680 121.955 120.300 -0.041 0.000 2.163 164 Y HA -0.205 4.345 4.550 0.001 0.000 0.288 164 Y C 2.377 178.236 175.900 -0.067 0.000 1.136 164 Y CA 2.062 60.137 58.100 -0.042 0.000 1.147 164 Y CB -0.292 38.149 38.460 -0.031 0.000 0.987 164 Y HN -0.051 nan 8.280 nan 0.000 0.509 165 T N 0.583 115.172 114.554 0.058 0.000 2.746 165 T HA -0.220 4.130 4.350 0.001 0.000 0.267 165 T C 1.870 176.441 174.700 -0.214 0.000 1.039 165 T CA 1.788 63.838 62.100 -0.084 0.000 1.142 165 T CB -0.290 68.540 68.868 -0.064 0.000 0.866 165 T HN 0.284 nan 8.240 nan 0.000 0.444 166 K N 0.590 120.900 120.400 -0.149 0.000 2.063 166 K HA -0.098 4.222 4.320 0.001 0.000 0.208 166 K C 2.515 179.012 176.600 -0.172 0.000 1.048 166 K CA 1.536 57.735 56.287 -0.147 0.000 0.928 166 K CB -0.567 31.884 32.500 -0.081 0.000 0.713 166 K HN 0.361 nan 8.250 nan 0.000 0.442 167 G N -0.294 108.391 108.800 -0.191 0.000 2.422 167 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 167 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 167 G C 1.376 176.126 174.900 -0.249 0.000 1.146 167 G CA 1.254 46.232 45.100 -0.204 0.000 0.769 167 G HN 0.338 nan 8.290 nan 0.000 0.547 168 T N 0.770 115.117 114.554 -0.345 0.000 2.777 168 T HA -0.084 4.266 4.350 0.001 0.000 0.266 168 T C 2.566 177.138 174.700 -0.213 0.000 1.040 168 T CA 1.131 63.056 62.100 -0.291 0.000 1.141 168 T CB -0.188 68.493 68.868 -0.311 0.000 0.868 168 T HN 0.067 nan 8.240 nan 0.000 0.444 169 V N 2.098 121.811 119.914 -0.334 0.000 2.407 169 V HA -0.164 3.957 4.120 0.001 0.000 0.248 169 V C 2.289 178.272 176.094 -0.186 0.000 1.055 169 V CA 1.674 63.743 62.300 -0.386 0.000 1.049 169 V CB -0.572 30.972 31.823 -0.465 0.000 0.662 169 V HN 0.410 nan 8.190 nan 0.000 0.455 170 D N 0.030 120.353 120.400 -0.129 0.000 2.144 170 D HA -0.107 4.533 4.640 0.001 0.000 0.199 170 D C 2.061 178.338 176.300 -0.038 0.000 0.984 170 D CA 1.224 55.190 54.000 -0.057 0.000 0.834 170 D CB -0.198 40.574 40.800 -0.047 0.000 0.955 170 D HN 0.389 nan 8.370 nan 0.000 0.465 171 I N 1.039 121.573 120.570 -0.060 0.000 2.226 171 I HA -0.259 3.912 4.170 0.001 0.000 0.245 171 I C 2.400 178.511 176.117 -0.009 0.000 1.100 171 I CA 0.945 62.226 61.300 -0.032 0.000 1.374 171 I CB -0.175 37.794 38.000 -0.051 0.000 1.057 171 I HN -0.066 nan 8.210 nan 0.000 0.413 172 A N 0.834 123.632 122.820 -0.036 0.000 1.933 172 A HA -0.225 4.095 4.320 0.001 0.000 0.218 172 A C 2.236 179.864 177.584 0.073 0.000 1.175 172 A CA 1.529 53.535 52.037 -0.052 0.000 0.628 172 A CB -0.461 18.373 19.000 -0.277 0.000 0.814 172 A HN 0.350 nan 8.150 nan 0.000 0.444 173 K N 0.673 121.093 120.400 0.034 0.000 2.281 173 K HA -0.120 4.201 4.320 0.001 0.000 0.203 173 K C 2.063 178.780 176.600 0.195 0.000 1.046 173 K CA 1.361 57.646 56.287 -0.002 0.000 0.938 173 K CB -0.245 32.228 32.500 -0.045 0.000 0.737 173 K HN 0.686 nan 8.250 nan 0.000 0.458 174 S N 0.417 116.197 115.700 0.133 0.000 2.507 174 S HA -0.117 4.353 4.470 0.001 0.000 0.235 174 S C 0.436 175.130 174.600 0.155 0.000 0.988 174 S CA 0.717 58.995 58.200 0.131 0.000 0.944 174 S CB 0.128 63.378 63.200 0.083 0.000 0.762 174 S HN 0.145 nan 8.310 nan 0.000 0.526 175 D N 0.793 121.311 120.400 0.197 0.000 2.362 175 D HA 0.120 4.760 4.640 0.001 0.000 0.232 175 D C 0.323 176.775 176.300 0.253 0.000 1.329 175 D CA -0.219 53.905 54.000 0.206 0.000 0.944 175 D CB 1.044 41.963 40.800 0.199 0.000 1.471 175 D HN 0.436 nan 8.370 nan 0.000 0.533 176 K N 0.827 121.393 120.400 0.278 0.000 2.432 176 K HA 0.021 4.341 4.320 0.001 0.000 0.196 176 K C 0.414 177.139 176.600 0.208 0.000 1.038 176 K CA 0.566 57.021 56.287 0.280 0.000 0.986 176 K CB 0.593 33.227 32.500 0.224 0.000 0.782 176 K HN 0.003 nan 8.250 nan 0.000 0.485 177 D N 0.225 120.740 120.400 0.192 0.000 2.213 177 D HA -0.060 4.580 4.640 0.001 0.000 0.205 177 D C 1.186 177.640 176.300 0.257 0.000 0.961 177 D CA 0.786 54.900 54.000 0.190 0.000 0.853 177 D CB 0.043 40.930 40.800 0.144 0.000 0.967 177 D HN 0.235 nan 8.370 nan 0.000 0.496 178 F N 0.984 120.974 119.950 0.068 0.000 2.553 178 F HA 0.143 4.670 4.527 0.001 0.000 0.282 178 F C 0.600 176.406 175.800 0.010 0.000 1.089 178 F CA 0.059 58.077 58.000 0.029 0.000 1.411 178 F CB 0.389 39.393 39.000 0.006 0.000 1.125 178 F HN -0.390 nan 8.300 nan 0.000 0.610 179 V N 4.749 124.648 119.914 -0.025 0.000 2.372 179 V HA 0.073 4.194 4.120 0.001 0.000 0.261 179 V C 1.381 177.450 176.094 -0.043 0.000 1.055 179 V CA 0.012 62.206 62.300 -0.177 0.000 0.930 179 V CB 0.271 32.036 31.823 -0.097 0.000 1.031 179 V HN 0.372 nan 8.190 nan 0.000 0.479 180 I N 1.907 122.383 120.570 -0.155 0.000 3.578 180 I HA 0.596 4.767 4.170 0.001 0.000 0.295 180 I C 0.846 176.950 176.117 -0.022 0.000 1.280 180 I CA 0.751 62.036 61.300 -0.024 0.000 1.347 180 I CB 0.123 38.014 38.000 -0.180 0.000 1.051 180 I HN 0.641 nan 8.210 nan 0.000 0.460 181 G N 0.771 109.362 108.800 -0.349 0.000 2.404 181 G HA2 0.337 4.297 3.960 0.001 0.000 0.253 181 G HA3 0.337 4.297 3.960 0.001 0.000 0.253 181 G C -1.657 172.595 174.900 -1.081 0.000 1.253 181 G CA -0.734 43.996 45.100 -0.617 0.000 0.917 181 G HN 0.112 nan 8.290 nan 0.000 0.480 182 F N -0.679 119.171 119.950 -0.168 0.000 2.629 182 F HA 0.712 5.239 4.527 0.001 0.000 0.316 182 F C -0.174 175.553 175.800 -0.121 0.000 1.081 182 F CA -1.107 56.784 58.000 -0.182 0.000 0.954 182 F CB 1.932 40.811 39.000 -0.202 0.000 1.337 182 F HN 0.206 nan 8.300 nan 0.000 0.474 183 I N 2.383 123.025 120.570 0.121 0.000 2.297 183 I HA 0.673 4.843 4.170 0.001 0.000 0.291 183 I C -0.040 176.134 176.117 0.095 0.000 1.033 183 I CA -0.067 61.279 61.300 0.076 0.000 1.253 183 I CB 0.200 38.240 38.000 0.067 0.000 1.396 183 I HN 0.743 nan 8.210 nan 0.000 0.476 184 A N 6.566 129.437 122.820 0.085 0.000 2.581 184 A HA 0.605 4.926 4.320 0.001 0.000 0.290 184 A C -0.139 177.479 177.584 0.056 0.000 1.119 184 A CA -0.360 51.707 52.037 0.050 0.000 0.670 184 A CB 1.672 20.678 19.000 0.011 0.000 1.280 184 A HN 0.472 nan 8.150 nan 0.000 0.425 185 Q N -0.189 119.635 119.800 0.039 0.000 2.219 185 Q HA 0.174 4.514 4.340 0.001 0.000 0.209 185 Q C 0.026 176.055 176.000 0.048 0.000 0.854 185 Q CA 0.427 56.260 55.803 0.049 0.000 0.960 185 Q CB 0.512 29.276 28.738 0.042 0.000 1.116 185 Q HN 0.713 nan 8.270 nan 0.000 0.500 186 R N -1.587 118.939 120.500 0.044 0.000 2.728 186 R HA 0.347 4.687 4.340 0.001 0.000 0.274 186 R C -1.450 174.886 176.300 0.059 0.000 1.030 186 R CA -0.834 55.295 56.100 0.049 0.000 0.876 186 R CB 0.239 30.556 30.300 0.030 0.000 1.259 186 R HN -0.195 nan 8.270 nan 0.000 0.468 187 D N 0.513 120.959 120.400 0.078 0.000 2.488 187 D HA 0.032 4.672 4.640 0.001 0.000 0.238 187 D C 0.410 176.758 176.300 0.081 0.000 1.138 187 D CA 0.188 54.255 54.000 0.111 0.000 0.873 187 D CB 0.715 41.581 40.800 0.110 0.000 1.183 187 D HN 0.458 nan 8.370 nan 0.000 0.458 188 M N 2.872 122.549 119.600 0.128 0.000 2.475 188 M HA 0.237 4.717 4.480 0.001 0.000 0.283 188 M C 1.138 177.564 176.300 0.211 0.000 1.165 188 M CA 0.101 55.423 55.300 0.037 0.000 0.976 188 M CB -0.510 31.961 32.600 -0.216 0.000 1.428 188 M HN 0.678 nan 8.290 nan 0.000 0.495 189 G N 1.309 110.251 108.800 0.237 0.000 2.574 189 G HA2 -0.192 3.769 3.960 0.001 0.000 0.282 189 G HA3 -0.192 3.769 3.960 0.001 0.000 0.282 189 G C 0.732 175.856 174.900 0.375 0.000 1.257 189 G CA 0.485 45.731 45.100 0.244 0.000 0.956 189 G HN 0.912 nan 8.290 nan 0.000 0.560 190 G N -2.243 106.731 108.800 0.291 0.000 2.217 190 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 190 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 190 G C 1.195 176.113 174.900 0.031 0.000 0.990 190 G CA 1.252 46.473 45.100 0.201 0.000 0.627 190 G HN 1.083 nan 8.290 nan 0.000 0.522 191 R N 0.392 120.912 120.500 0.034 0.000 2.083 191 R HA -0.020 4.320 4.340 0.001 0.000 0.237 191 R C 1.517 177.796 176.300 -0.035 0.000 1.137 191 R CA 1.539 57.625 56.100 -0.023 0.000 0.951 191 R CB -0.299 30.003 30.300 0.003 0.000 0.851 191 R HN 0.312 nan 8.270 nan 0.000 0.434 192 D N 0.459 120.861 120.400 0.003 0.000 2.378 192 D HA -0.081 4.560 4.640 0.001 0.000 0.227 192 D C 0.484 176.778 176.300 -0.011 0.000 1.012 192 D CA 0.909 54.906 54.000 -0.006 0.000 0.905 192 D CB 0.176 40.984 40.800 0.013 0.000 0.895 192 D HN 0.433 nan 8.370 nan 0.000 0.532 193 E N -1.028 119.168 120.200 -0.007 0.000 2.583 193 E HA 0.272 4.623 4.350 0.001 0.000 0.213 193 E C 1.063 177.519 176.600 -0.241 0.000 0.989 193 E CA -0.023 56.371 56.400 -0.011 0.000 0.991 193 E CB 1.206 31.022 29.700 0.194 0.000 1.040 193 E HN 0.142 nan 8.360 nan 0.000 0.481 194 G N 1.070 109.703 108.800 -0.278 0.000 2.157 194 G HA2 -0.276 3.684 3.960 0.001 0.000 0.239 194 G HA3 -0.276 3.684 3.960 0.001 0.000 0.239 194 G C -0.334 174.196 174.900 -0.618 0.000 0.982 194 G CA -0.149 44.692 45.100 -0.431 0.000 0.650 194 G HN 0.206 nan 8.290 nan 0.000 0.527 195 Y N 0.443 120.483 120.300 -0.434 0.000 2.361 195 Y HA 0.609 5.159 4.550 0.001 0.000 0.332 195 Y C 0.121 175.617 175.900 -0.673 0.000 1.101 195 Y CA -1.100 56.539 58.100 -0.768 0.000 1.137 195 Y CB 1.777 39.343 38.460 -1.490 0.000 1.207 195 Y HN 0.049 nan 8.280 nan 0.000 0.463 196 D N 2.827 122.965 120.400 -0.438 0.000 2.412 196 D HA 0.148 4.788 4.640 0.001 0.000 0.276 196 D C -1.465 174.915 176.300 0.134 0.000 1.196 196 D CA -0.398 53.526 54.000 -0.125 0.000 0.905 196 D CB 0.197 40.946 40.800 -0.084 0.000 1.081 196 D HN 0.322 nan 8.370 nan 0.000 0.502 197 W N 3.161 124.618 121.300 0.261 0.000 2.315 197 W HA 0.367 5.028 4.660 0.001 0.000 0.316 197 W C 0.338 176.984 176.519 0.211 0.000 1.211 197 W CA -0.833 56.624 57.345 0.188 0.000 1.201 197 W CB 0.672 30.206 29.460 0.122 0.000 1.184 197 W HN 0.190 nan 8.180 nan 0.000 0.544 198 L N 4.780 126.204 121.223 0.336 0.000 2.367 198 L HA 0.183 4.523 4.340 0.001 0.000 0.275 198 L C 0.175 177.139 176.870 0.157 0.000 1.129 198 L CA -0.284 54.660 54.840 0.174 0.000 0.839 198 L CB 0.370 42.361 42.059 -0.113 0.000 1.133 198 L HN 0.089 nan 8.230 nan 0.000 0.453 199 I N 5.239 125.925 120.570 0.193 0.000 2.328 199 I HA 0.318 4.489 4.170 0.001 0.000 0.287 199 I C -0.054 176.124 176.117 0.103 0.000 1.012 199 I CA -0.207 61.202 61.300 0.181 0.000 1.195 199 I CB 1.244 39.372 38.000 0.213 0.000 1.350 199 I HN 0.578 nan 8.210 nan 0.000 0.464 200 M N 5.794 125.426 119.600 0.054 0.000 2.149 200 M HA 0.362 4.842 4.480 0.001 0.000 0.342 200 M C -0.332 176.004 176.300 0.060 0.000 1.068 200 M CA -0.281 55.035 55.300 0.026 0.000 0.991 200 M CB 1.609 34.178 32.600 -0.051 0.000 1.596 200 M HN 0.370 nan 8.290 nan 0.000 0.439 201 T N 5.117 119.712 114.554 0.070 0.000 2.791 201 T HA 0.534 4.885 4.350 0.001 0.000 0.288 201 T C -2.426 172.310 174.700 0.061 0.000 0.999 201 T CA -1.142 61.001 62.100 0.072 0.000 0.952 201 T CB 1.481 70.397 68.868 0.080 0.000 0.938 201 T HN 0.424 nan 8.240 nan 0.000 0.444 202 P HA 0.468 nan 4.420 nan 0.000 0.287 202 P C 0.393 177.700 177.300 0.011 0.000 1.296 202 P CA -0.294 62.822 63.100 0.026 0.000 0.811 202 P CB 0.740 32.466 31.700 0.043 0.000 1.211 203 G N -1.420 107.340 108.800 -0.068 0.000 2.298 203 G HA2 -0.110 3.850 3.960 0.001 0.000 0.287 203 G HA3 -0.110 3.850 3.960 0.001 0.000 0.287 203 G C -0.379 174.498 174.900 -0.039 0.000 1.075 203 G CA -0.176 44.874 45.100 -0.082 0.000 0.960 203 G HN 0.455 nan 8.290 nan 0.000 0.502 204 V N -0.248 119.586 119.914 -0.133 0.000 2.513 204 V HA 0.948 5.069 4.120 0.001 0.000 0.299 204 V C 0.883 176.996 176.094 0.033 0.000 1.035 204 V CA 0.232 62.541 62.300 0.016 0.000 0.889 204 V CB 1.826 33.685 31.823 0.061 0.000 0.988 204 V HN 0.981 nan 8.190 nan 0.000 0.440 205 G N 2.342 111.256 108.800 0.190 0.000 2.949 205 G HA2 0.653 4.613 3.960 0.001 0.000 0.285 205 G HA3 0.653 4.613 3.960 0.001 0.000 0.285 205 G C -0.607 174.422 174.900 0.216 0.000 1.395 205 G CA -0.570 44.692 45.100 0.269 0.000 0.901 205 G HN 0.582 nan 8.290 nan 0.000 0.519 206 L N -0.161 121.138 121.223 0.127 0.000 3.014 206 L HA 0.273 4.613 4.340 0.001 0.000 0.263 206 L C 0.364 177.238 176.870 0.006 0.000 1.207 206 L CA -0.060 54.768 54.840 -0.019 0.000 1.017 206 L CB 0.317 42.229 42.059 -0.246 0.000 1.360 206 L HN 0.693 nan 8.230 nan 0.000 0.560 207 D N 1.668 122.101 120.400 0.055 0.000 2.737 207 D HA -0.193 4.447 4.640 0.001 0.000 0.238 207 D C -0.257 176.055 176.300 0.019 0.000 1.157 207 D CA 0.503 54.527 54.000 0.040 0.000 0.694 207 D CB -0.357 40.461 40.800 0.030 0.000 1.021 207 D HN 0.217 nan 8.370 nan 0.000 0.420 208 D N 1.121 121.536 120.400 0.024 0.000 2.389 208 D HA 0.060 4.701 4.640 0.001 0.000 0.247 208 D C 0.802 177.108 176.300 0.011 0.000 1.128 208 D CA -0.160 53.846 54.000 0.011 0.000 0.884 208 D CB 0.758 41.568 40.800 0.017 0.000 1.194 208 D HN 0.324 nan 8.370 nan 0.000 0.441 209 K N 0.547 120.949 120.400 0.004 0.000 2.491 209 K HA 0.086 4.406 4.320 0.001 0.000 0.279 209 K C 1.063 177.666 176.600 0.005 0.000 1.026 209 K CA 0.757 57.046 56.287 0.003 0.000 1.070 209 K CB 0.037 32.537 32.500 0.001 0.000 0.887 209 K HN 0.640 nan 8.250 nan 0.000 0.481 210 G N 3.417 112.219 108.800 0.003 0.000 2.189 210 G HA2 -0.290 3.671 3.960 0.001 0.000 0.267 210 G HA3 -0.290 3.671 3.960 0.001 0.000 0.267 210 G C -0.156 174.746 174.900 0.003 0.000 0.975 210 G CA 0.576 45.677 45.100 0.002 0.000 0.644 210 G HN 0.798 nan 8.290 nan 0.000 0.537 211 D N 0.407 120.812 120.400 0.009 0.000 2.518 211 D HA 0.708 5.348 4.640 0.001 0.000 0.230 211 D C 1.503 177.808 176.300 0.009 0.000 1.138 211 D CA 0.600 54.608 54.000 0.014 0.000 0.964 211 D CB 0.303 41.120 40.800 0.029 0.000 1.011 211 D HN 0.365 nan 8.370 nan 0.000 0.517 212 A N 3.358 126.175 122.820 -0.005 0.000 1.908 212 A HA -0.163 4.157 4.320 0.001 0.000 0.218 212 A C 1.918 179.478 177.584 -0.039 0.000 1.181 212 A CA 1.046 53.071 52.037 -0.021 0.000 0.627 212 A CB -0.572 18.413 19.000 -0.025 0.000 0.818 212 A HN 0.579 nan 8.150 nan 0.000 0.445 213 L N 0.232 121.438 121.223 -0.028 0.000 2.012 213 L HA -0.087 4.253 4.340 0.001 0.000 0.210 213 L C 2.350 179.195 176.870 -0.041 0.000 1.073 213 L CA 2.607 57.420 54.840 -0.044 0.000 0.748 213 L CB -1.215 40.844 42.059 0.000 0.000 0.891 213 L HN 0.288 nan 8.230 nan 0.000 0.431 214 G N -1.784 107.057 108.800 0.068 0.000 2.443 214 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 214 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 214 G C 1.434 176.418 174.900 0.140 0.000 1.131 214 G CA 0.497 45.721 45.100 0.206 0.000 0.775 214 G HN 0.567 nan 8.290 nan 0.000 0.547 215 Q N -0.257 119.560 119.800 0.029 0.000 2.515 215 Q HA 0.016 4.356 4.340 0.001 0.000 0.212 215 Q C 2.331 178.295 176.000 -0.059 0.000 0.970 215 Q CA 0.311 56.119 55.803 0.008 0.000 0.941 215 Q CB 0.058 28.795 28.738 -0.002 0.000 0.998 215 Q HN 0.590 nan 8.270 nan 0.000 0.518 216 Q N -0.732 118.948 119.800 -0.200 0.000 2.435 216 Q HA -0.052 4.289 4.340 0.001 0.000 0.207 216 Q C -0.460 175.332 176.000 -0.347 0.000 0.956 216 Q CA 0.509 56.117 55.803 -0.325 0.000 0.917 216 Q CB 0.353 28.785 28.738 -0.510 0.000 0.997 216 Q HN 0.301 nan 8.270 nan 0.000 0.497 217 Y N 0.334 120.647 120.300 0.021 0.000 2.376 217 Y HA 0.307 4.857 4.550 0.001 0.000 0.325 217 Y C 0.434 176.356 175.900 0.037 0.000 1.199 217 Y CA -1.102 57.016 58.100 0.030 0.000 1.206 217 Y CB 0.700 39.183 38.460 0.039 0.000 1.229 217 Y HN -0.173 nan 8.280 nan 0.000 0.480 218 R N 0.437 121.066 120.500 0.214 0.000 2.694 218 R HA 0.227 4.568 4.340 0.001 0.000 0.268 218 R C 0.246 176.634 176.300 0.145 0.000 1.061 218 R CA -0.169 56.013 56.100 0.136 0.000 1.133 218 R CB 0.273 30.640 30.300 0.111 0.000 1.020 218 R HN 0.799 nan 8.270 nan 0.000 0.475 219 T N -2.002 112.617 114.554 0.109 0.000 2.849 219 T HA 0.092 4.442 4.350 0.001 0.000 0.284 219 T C 1.521 176.284 174.700 0.105 0.000 1.004 219 T CA -1.002 61.160 62.100 0.104 0.000 1.021 219 T CB 1.075 69.985 68.868 0.071 0.000 1.013 219 T HN 0.218 nan 8.240 nan 0.000 0.527 220 V N 1.269 121.249 119.914 0.110 0.000 2.287 220 V HA -0.178 3.942 4.120 0.001 0.000 0.248 220 V C 2.619 178.772 176.094 0.098 0.000 1.053 220 V CA 2.194 64.566 62.300 0.121 0.000 1.027 220 V CB -0.758 31.139 31.823 0.122 0.000 0.646 220 V HN 0.918 nan 8.190 nan 0.000 0.447 221 D N -0.347 120.098 120.400 0.074 0.000 2.123 221 D HA -0.201 4.439 4.640 0.001 0.000 0.196 221 D C 1.937 178.273 176.300 0.060 0.000 0.992 221 D CA 1.761 55.797 54.000 0.061 0.000 0.833 221 D CB -0.237 40.588 40.800 0.042 0.000 0.954 221 D HN 0.507 nan 8.370 nan 0.000 0.455 222 D N 0.696 121.133 120.400 0.062 0.000 2.092 222 D HA -0.156 4.484 4.640 0.001 0.000 0.193 222 D C 2.254 178.594 176.300 0.067 0.000 0.994 222 D CA 1.958 55.993 54.000 0.059 0.000 0.828 222 D CB -0.111 40.725 40.800 0.061 0.000 0.963 222 D HN 0.191 nan 8.370 nan 0.000 0.450 223 V N -1.153 118.810 119.914 0.081 0.000 2.379 223 V HA -0.095 4.026 4.120 0.001 0.000 0.245 223 V C 2.542 178.693 176.094 0.096 0.000 1.044 223 V CA 1.475 63.827 62.300 0.087 0.000 1.036 223 V CB -0.922 30.958 31.823 0.095 0.000 0.664 223 V HN 0.116 nan 8.190 nan 0.000 0.453 224 V N 0.632 120.609 119.914 0.104 0.000 2.427 224 V HA -0.201 3.920 4.120 0.001 0.000 0.248 224 V C 2.931 179.081 176.094 0.093 0.000 1.051 224 V CA 2.371 64.743 62.300 0.119 0.000 1.048 224 V CB -0.678 31.226 31.823 0.135 0.000 0.666 224 V HN 0.673 nan 8.190 nan 0.000 0.456 225 S N 0.422 116.164 115.700 0.069 0.000 2.419 225 S HA -0.167 4.303 4.470 0.001 0.000 0.233 225 S C 1.863 176.491 174.600 0.047 0.000 1.016 225 S CA 1.951 60.178 58.200 0.046 0.000 0.974 225 S CB -0.325 62.896 63.200 0.035 0.000 0.786 225 S HN 0.830 nan 8.310 nan 0.000 0.492 226 T N -2.785 111.805 114.554 0.059 0.000 3.186 226 T HA 0.556 4.906 4.350 0.001 0.000 0.257 226 T C 1.128 175.873 174.700 0.073 0.000 1.029 226 T CA 0.595 62.730 62.100 0.058 0.000 0.916 226 T CB 0.441 69.341 68.868 0.053 0.000 1.041 226 T HN 0.602 nan 8.240 nan 0.000 0.562 227 G N 0.600 109.455 108.800 0.091 0.000 2.255 227 G HA2 -0.170 3.790 3.960 0.001 0.000 0.196 227 G HA3 -0.170 3.790 3.960 0.001 0.000 0.196 227 G C 0.139 175.127 174.900 0.147 0.000 0.998 227 G CA -0.242 44.927 45.100 0.116 0.000 0.656 227 G HN 0.581 nan 8.290 nan 0.000 0.490 228 S N 1.392 117.175 115.700 0.138 0.000 2.531 228 S HA 0.384 4.854 4.470 0.001 0.000 0.279 228 S C 0.730 175.446 174.600 0.193 0.000 1.305 228 S CA -0.023 58.267 58.200 0.150 0.000 1.058 228 S CB 1.259 64.534 63.200 0.126 0.000 0.899 228 S HN 0.296 nan 8.310 nan 0.000 0.493 229 D N 1.622 122.149 120.400 0.211 0.000 2.277 229 D HA 0.218 4.858 4.640 0.001 0.000 0.209 229 D C 0.270 176.668 176.300 0.163 0.000 0.970 229 D CA 0.859 55.032 54.000 0.289 0.000 0.874 229 D CB 0.405 41.405 40.800 0.335 0.000 0.982 229 D HN 0.397 nan 8.370 nan 0.000 0.504 230 I N 1.617 122.240 120.570 0.088 0.000 2.533 230 I HA 0.264 4.434 4.170 0.001 0.000 0.290 230 I C -0.524 175.632 176.117 0.065 0.000 1.056 230 I CA -1.007 60.314 61.300 0.035 0.000 1.057 230 I CB 2.779 40.755 38.000 -0.040 0.000 1.240 230 I HN -0.204 nan 8.210 nan 0.000 0.423 231 I N 4.541 125.156 120.570 0.076 0.000 2.336 231 I HA 0.539 4.709 4.170 0.001 0.000 0.292 231 I C -0.696 175.445 176.117 0.040 0.000 0.991 231 I CA -0.426 60.920 61.300 0.077 0.000 1.227 231 I CB 1.149 39.220 38.000 0.118 0.000 1.366 231 I HN 0.375 nan 8.210 nan 0.000 0.466 232 I N 7.017 127.603 120.570 0.027 0.000 2.307 232 I HA 0.367 4.538 4.170 0.001 0.000 0.289 232 I C -0.454 175.623 176.117 -0.067 0.000 1.021 232 I CA -0.732 60.572 61.300 0.006 0.000 1.224 232 I CB 1.488 39.520 38.000 0.054 0.000 1.376 232 I HN 0.406 nan 8.210 nan 0.000 0.470 233 V N 5.756 125.591 119.914 -0.132 0.000 2.495 233 V HA 0.615 4.735 4.120 0.001 0.000 0.298 233 V C 0.654 176.624 176.094 -0.207 0.000 1.031 233 V CA -0.331 61.805 62.300 -0.273 0.000 0.871 233 V CB 1.400 32.894 31.823 -0.548 0.000 0.988 233 V HN 0.911 nan 8.190 nan 0.000 0.432 234 G N 2.922 111.592 108.800 -0.216 0.000 3.198 234 G HA2 0.155 4.115 3.960 0.001 0.000 0.203 234 G HA3 0.155 4.115 3.960 0.001 0.000 0.203 234 G C 0.928 175.744 174.900 -0.140 0.000 1.950 234 G CA -0.257 44.790 45.100 -0.088 0.000 0.798 234 G HN 0.466 nan 8.290 nan 0.000 0.720 235 R N 0.984 121.281 120.500 -0.338 0.000 2.200 235 R HA -0.067 4.273 4.340 0.001 0.000 0.234 235 R C 2.430 178.377 176.300 -0.587 0.000 1.127 235 R CA 1.030 56.661 56.100 -0.781 0.000 0.989 235 R CB -1.098 28.896 30.300 -0.509 0.000 0.869 235 R HN 0.415 nan 8.270 nan 0.000 0.459 236 G N 0.558 109.149 108.800 -0.350 0.000 2.535 236 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 236 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 236 G C 1.397 176.202 174.900 -0.159 0.000 1.122 236 G CA 0.169 45.146 45.100 -0.205 0.000 0.769 236 G HN 0.244 nan 8.290 nan 0.000 0.549 237 L N -1.110 119.990 121.223 -0.205 0.000 2.463 237 L HA 0.295 4.636 4.340 0.001 0.000 0.219 237 L C 1.908 178.844 176.870 0.111 0.000 1.088 237 L CA 0.441 55.267 54.840 -0.023 0.000 0.849 237 L CB 0.102 42.169 42.059 0.015 0.000 1.012 237 L HN 0.433 nan 8.230 nan 0.000 0.468 238 F N -2.455 117.458 119.950 -0.062 0.000 2.938 238 F HA 0.579 5.107 4.527 0.001 0.000 0.370 238 F C 0.880 176.661 175.800 -0.032 0.000 0.981 238 F CA -0.669 57.304 58.000 -0.045 0.000 1.108 238 F CB -0.517 38.447 39.000 -0.060 0.000 1.086 238 F HN -0.203 nan 8.300 nan 0.000 0.569 239 A N 1.648 124.071 122.820 -0.662 0.000 2.327 239 A HA 0.489 4.810 4.320 0.001 0.000 0.255 239 A C 0.847 178.339 177.584 -0.153 0.000 1.099 239 A CA -0.094 51.712 52.037 -0.385 0.000 0.801 239 A CB 0.025 18.731 19.000 -0.490 0.000 1.062 239 A HN 0.316 nan 8.150 nan 0.000 0.496 240 K N -0.774 119.573 120.400 -0.089 0.000 3.077 240 K HA -0.218 4.103 4.320 0.001 0.000 0.264 240 K C 0.830 177.418 176.600 -0.019 0.000 1.008 240 K CA 1.332 57.593 56.287 -0.044 0.000 0.740 240 K CB -2.485 29.987 32.500 -0.047 0.000 1.273 240 K HN 2.428 nan 8.250 nan 0.000 0.477 241 G N -0.124 108.675 108.800 -0.002 0.000 2.155 241 G HA2 -0.394 3.566 3.960 0.001 0.000 0.257 241 G HA3 -0.394 3.566 3.960 0.001 0.000 0.257 241 G C 0.302 175.213 174.900 0.018 0.000 0.983 241 G CA 0.820 45.928 45.100 0.014 0.000 0.676 241 G HN 0.492 nan 8.290 nan 0.000 0.528 242 R N 0.048 120.558 120.500 0.016 0.000 2.774 242 R HA 0.361 4.701 4.340 0.001 0.000 0.269 242 R C -0.261 176.067 176.300 0.046 0.000 1.068 242 R CA -0.094 56.023 56.100 0.028 0.000 1.180 242 R CB 0.393 30.706 30.300 0.022 0.000 1.077 242 R HN 0.198 nan 8.270 nan 0.000 0.513 243 D N 0.660 121.086 120.400 0.044 0.000 2.396 243 D HA 0.170 4.810 4.640 0.001 0.000 0.225 243 D C 0.717 177.047 176.300 0.050 0.000 1.121 243 D CA -0.205 53.819 54.000 0.041 0.000 0.853 243 D CB 1.445 42.262 40.800 0.029 0.000 1.043 243 D HN 0.531 nan 8.370 nan 0.000 0.500 244 A N 5.428 128.281 122.820 0.056 0.000 1.903 244 A HA -0.252 4.069 4.320 0.001 0.000 0.219 244 A C 2.042 179.639 177.584 0.021 0.000 1.191 244 A CA 1.451 53.519 52.037 0.052 0.000 0.638 244 A CB -0.318 18.698 19.000 0.026 0.000 0.823 244 A HN 0.643 nan 8.150 nan 0.000 0.451 245 K N -0.736 119.665 120.400 0.002 0.000 2.057 245 K HA -0.076 4.245 4.320 0.001 0.000 0.207 245 K C 1.991 178.599 176.600 0.013 0.000 1.049 245 K CA 1.460 57.740 56.287 -0.011 0.000 0.931 245 K CB -0.390 32.099 32.500 -0.018 0.000 0.714 245 K HN 0.359 nan 8.250 nan 0.000 0.440 246 V N 1.904 121.834 119.914 0.026 0.000 2.261 246 V HA -0.223 3.897 4.120 0.001 0.000 0.246 246 V C 2.203 178.334 176.094 0.063 0.000 1.047 246 V CA 1.730 64.051 62.300 0.035 0.000 1.015 246 V CB -0.371 31.471 31.823 0.031 0.000 0.642 246 V HN 0.288 nan 8.190 nan 0.000 0.446 247 E N 0.668 120.924 120.200 0.093 0.000 2.110 247 E HA -0.154 4.197 4.350 0.001 0.000 0.193 247 E C 2.352 179.093 176.600 0.235 0.000 0.988 247 E CA 1.446 57.958 56.400 0.186 0.000 0.804 247 E CB -0.856 28.963 29.700 0.198 0.000 0.745 247 E HN 0.612 nan 8.360 nan 0.000 0.458 248 G N 1.408 110.280 108.800 0.121 0.000 2.446 248 G HA2 -0.338 3.623 3.960 0.001 0.000 0.217 248 G HA3 -0.338 3.623 3.960 0.001 0.000 0.217 248 G C 1.632 176.591 174.900 0.098 0.000 1.168 248 G CA 1.154 46.305 45.100 0.085 0.000 0.771 248 G HN 0.280 nan 8.290 nan 0.000 0.551 249 E N 0.545 120.783 120.200 0.063 0.000 2.072 249 E HA -0.077 4.274 4.350 0.001 0.000 0.191 249 E C 2.431 179.068 176.600 0.062 0.000 0.985 249 E CA 1.091 57.520 56.400 0.047 0.000 0.801 249 E CB -0.356 29.358 29.700 0.024 0.000 0.750 249 E HN 0.446 nan 8.360 nan 0.000 0.452 250 R N -1.318 119.218 120.500 0.060 0.000 2.083 250 R HA -0.171 4.169 4.340 0.001 0.000 0.237 250 R C 2.165 178.442 176.300 -0.038 0.000 1.137 250 R CA 1.786 57.880 56.100 -0.010 0.000 0.951 250 R CB -0.428 29.835 30.300 -0.062 0.000 0.851 250 R HN 0.287 nan 8.270 nan 0.000 0.434 251 Y N -0.024 120.297 120.300 0.036 0.000 2.263 251 Y HA -0.111 4.440 4.550 0.001 0.000 0.292 251 Y C 2.599 178.543 175.900 0.073 0.000 1.130 251 Y CA 1.585 59.713 58.100 0.047 0.000 1.179 251 Y CB -0.201 38.277 38.460 0.030 0.000 0.998 251 Y HN 0.074 nan 8.280 nan 0.000 0.532 252 R N 1.072 121.695 120.500 0.205 0.000 2.083 252 R HA -0.231 4.109 4.340 0.001 0.000 0.237 252 R C 2.279 178.697 176.300 0.197 0.000 1.137 252 R CA 2.013 58.213 56.100 0.167 0.000 0.951 252 R CB -0.277 30.073 30.300 0.085 0.000 0.851 252 R HN 0.263 nan 8.270 nan 0.000 0.434 253 K N -0.133 120.353 120.400 0.143 0.000 2.009 253 K HA -0.160 4.161 4.320 0.001 0.000 0.210 253 K C 2.005 178.713 176.600 0.180 0.000 1.049 253 K CA 1.709 58.089 56.287 0.153 0.000 0.929 253 K CB -0.244 32.307 32.500 0.084 0.000 0.714 253 K HN 0.283 nan 8.250 nan 0.000 0.440 254 A N 0.576 123.464 122.820 0.112 0.000 1.883 254 A HA -0.100 4.220 4.320 0.001 0.000 0.217 254 A C 2.381 180.060 177.584 0.158 0.000 1.186 254 A CA 2.043 54.135 52.037 0.091 0.000 0.624 254 A CB -1.329 17.671 19.000 0.000 0.000 0.822 254 A HN 0.577 nan 8.150 nan 0.000 0.444 255 G N -1.844 107.083 108.800 0.211 0.000 2.418 255 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 255 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 255 G C 1.551 176.650 174.900 0.331 0.000 1.158 255 G CA 0.860 46.112 45.100 0.252 0.000 0.771 255 G HN 0.654 nan 8.290 nan 0.000 0.545 256 W N 1.278 122.690 121.300 0.186 0.000 2.381 256 W HA -0.017 4.644 4.660 0.000 0.000 0.301 256 W C 2.304 178.973 176.519 0.250 0.000 1.205 256 W CA 1.356 58.858 57.345 0.261 0.000 1.285 256 W CB 0.057 29.638 29.460 0.203 0.000 1.133 256 W HN 0.366 nan 8.180 nan 0.000 0.521 257 E N 0.275 120.639 120.200 0.274 0.000 2.085 257 E HA -0.207 4.144 4.350 0.001 0.000 0.194 257 E C 2.326 178.944 176.600 0.031 0.000 0.994 257 E CA 1.490 57.966 56.400 0.126 0.000 0.801 257 E CB -0.409 29.367 29.700 0.126 0.000 0.743 257 E HN 0.202 nan 8.360 nan 0.000 0.453 258 A N 0.786 123.647 122.820 0.069 0.000 1.930 258 A HA -0.209 4.111 4.320 0.001 0.000 0.217 258 A C 2.043 179.628 177.584 0.003 0.000 1.175 258 A CA 1.390 53.452 52.037 0.041 0.000 0.627 258 A CB -0.719 18.331 19.000 0.082 0.000 0.815 258 A HN 0.441 nan 8.150 nan 0.000 0.443 259 Y N 0.700 120.919 120.300 -0.134 0.000 2.145 259 Y HA -0.165 4.385 4.550 0.001 0.000 0.286 259 Y C 1.848 177.544 175.900 -0.340 0.000 1.145 259 Y CA 1.811 59.756 58.100 -0.259 0.000 1.148 259 Y CB -0.467 37.760 38.460 -0.389 0.000 0.981 259 Y HN 0.196 nan 8.280 nan 0.000 0.507 260 L N 0.045 120.877 121.223 -0.653 0.000 2.083 260 L HA -0.200 4.141 4.340 0.001 0.000 0.209 260 L C 2.768 179.412 176.870 -0.376 0.000 1.083 260 L CA 1.666 56.126 54.840 -0.634 0.000 0.752 260 L CB -0.560 41.293 42.059 -0.343 0.000 0.899 260 L HN 0.180 nan 8.230 nan 0.000 0.433 261 R N 0.205 120.566 120.500 -0.232 0.000 2.096 261 R HA -0.121 4.219 4.340 0.001 0.000 0.235 261 R C 1.661 177.865 176.300 -0.159 0.000 1.127 261 R CA 0.724 56.738 56.100 -0.143 0.000 0.968 261 R CB 0.061 30.316 30.300 -0.075 0.000 0.861 261 R HN 0.205 nan 8.270 nan 0.000 0.440 262 R N 0.000 120.383 120.500 -0.195 0.000 2.786 262 R HA 0.000 4.340 4.340 0.001 0.000 0.208 262 R CA 0.000 56.001 56.100 -0.164 0.000 0.921 262 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535