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 2hu2_1_A DATA FIRST_RESID 15 DATA SEQUENCE PRPLVALLDG RDCTVEMPIL KDVATVAFCD AQSTQEIHEK VLNEAVGALM DATA SEQUENCE YHTITLTRED LEKFKALRII VRIGSGFDNI DIKSAGDLGI AVCNVPAASV DATA SEQUENCE EETADSTLCH ILNLYRRTTW LHQALREGTR VQSVEQIREV ASGAARIRGE DATA SEQUENCE TLGIIGLGRV GQAVALRAKA FGFNVLFYDP YLSDGIERAL GLQRVSTLQD DATA SEQUENCE LLFHSDCVTL HCGLNEHNHH LINDFTVKQM RQGAFLVNTA RGGLVDEKAL DATA SEQUENCE AQALKEGRIR GAALDVHESE PFSFSQGPLK DAPNLICTPH AAWYSEQASI DATA SEQUENCE EMREEAAREI RRAITGRIPD SLKNCVNKDH L 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.301 177.300 0.002 0.000 1.155 15 P CA 0.000 63.100 63.100 0.000 0.000 0.800 15 P CB 0.000 31.700 31.700 0.000 0.000 0.726 16 R N -0.435 120.067 120.500 0.003 0.000 2.698 16 R HA 0.777 5.115 4.340 -0.003 0.000 0.275 16 R C -3.006 173.297 176.300 0.006 0.000 1.001 16 R CA -1.960 54.142 56.100 0.004 0.000 0.896 16 R CB 0.850 31.152 30.300 0.005 0.000 1.218 16 R HN 0.072 nan 8.270 nan 0.000 0.462 17 P HA -0.064 nan 4.420 nan 0.000 0.265 17 P C -0.795 176.514 177.300 0.014 0.000 1.187 17 P CA -0.341 62.765 63.100 0.010 0.000 0.766 17 P CB 0.370 32.074 31.700 0.007 0.000 0.820 18 L N 5.061 126.296 121.223 0.020 0.000 2.290 18 L HA 0.337 4.675 4.340 -0.003 0.000 0.284 18 L C -0.886 176.005 176.870 0.034 0.000 1.078 18 L CA -0.057 54.798 54.840 0.026 0.000 0.815 18 L CB 0.777 42.853 42.059 0.029 0.000 1.162 18 L HN 0.060 nan 8.230 nan 0.000 0.435 19 V N 5.444 125.379 119.914 0.036 0.000 2.444 19 V HA 0.816 4.934 4.120 -0.003 0.000 0.294 19 V C -0.009 176.121 176.094 0.060 0.000 1.022 19 V CA -0.404 61.919 62.300 0.037 0.000 0.850 19 V CB 1.244 33.080 31.823 0.021 0.000 0.992 19 V HN 0.980 nan 8.190 nan 0.000 0.426 20 A N 4.681 127.546 122.820 0.075 0.000 2.342 20 A HA 0.845 5.163 4.320 -0.003 0.000 0.323 20 A C -0.969 176.682 177.584 0.111 0.000 1.125 20 A CA -0.638 51.467 52.037 0.113 0.000 0.785 20 A CB 1.341 20.426 19.000 0.143 0.000 1.221 20 A HN 0.834 nan 8.150 nan 0.000 0.463 21 L N 3.737 125.056 121.223 0.160 0.000 2.283 21 L HA 0.326 4.664 4.340 -0.003 0.000 0.287 21 L C 0.664 177.642 176.870 0.179 0.000 1.073 21 L CA 0.045 54.973 54.840 0.146 0.000 0.822 21 L CB 0.038 42.204 42.059 0.179 0.000 1.186 21 L HN 0.807 nan 8.230 nan 0.000 0.436 22 L N 3.011 124.309 121.223 0.125 0.000 2.044 22 L HA -0.007 4.331 4.340 -0.003 0.000 0.205 22 L C 0.870 177.818 176.870 0.131 0.000 1.075 22 L CA 1.004 55.922 54.840 0.131 0.000 0.747 22 L CB -0.318 41.804 42.059 0.105 0.000 0.903 22 L HN 0.735 nan 8.230 nan 0.000 0.435 23 D N -0.806 119.677 120.400 0.140 0.000 2.670 23 D HA 0.256 4.894 4.640 -0.003 0.000 0.255 23 D C 0.330 176.719 176.300 0.148 0.000 1.286 23 D CA -0.034 54.040 54.000 0.124 0.000 0.830 23 D CB 0.426 41.276 40.800 0.083 0.000 1.065 23 D HN 0.148 nan 8.370 nan 0.000 0.486 24 G N 0.097 109.003 108.800 0.178 0.000 2.725 24 G HA2 0.478 4.436 3.960 -0.003 0.000 0.288 24 G HA3 0.478 4.436 3.960 -0.003 0.000 0.288 24 G C 0.223 175.151 174.900 0.047 0.000 1.399 24 G CA -1.047 44.125 45.100 0.120 0.000 0.859 24 G HN 0.118 nan 8.290 nan 0.000 0.479 25 R N -1.097 119.316 120.500 -0.145 0.000 2.469 25 R HA 0.294 4.632 4.340 -0.003 0.000 0.250 25 R C -0.596 175.196 176.300 -0.847 0.000 0.909 25 R CA -0.255 55.520 56.100 -0.542 0.000 1.050 25 R CB 0.799 30.951 30.300 -0.246 0.000 1.256 25 R HN 0.356 nan 8.270 nan 0.000 0.550 26 D N 0.259 120.432 120.400 -0.379 0.000 2.256 26 D HA 0.253 4.891 4.640 -0.003 0.000 0.240 26 D C -0.761 175.461 176.300 -0.131 0.000 1.062 26 D CA -0.476 53.373 54.000 -0.252 0.000 0.832 26 D CB 2.075 42.813 40.800 -0.104 0.000 1.135 26 D HN 0.154 nan 8.370 nan 0.000 0.484 27 C N 2.753 121.991 119.300 -0.104 0.000 3.365 27 C HA 0.054 4.512 4.460 -0.003 0.000 0.266 27 C C 2.102 177.106 174.990 0.024 0.000 1.631 27 C CA 0.103 59.122 59.018 0.002 0.000 1.789 27 C CB -0.919 26.857 27.740 0.059 0.000 3.088 27 C HN 0.786 nan 8.230 nan 0.000 0.547 28 T N -1.720 112.841 114.554 0.011 0.000 2.788 28 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 28 T C 1.563 176.283 174.700 0.033 0.000 1.044 28 T CA 1.761 63.876 62.100 0.024 0.000 1.139 28 T CB -0.327 68.551 68.868 0.018 0.000 0.867 28 T HN 0.263 nan 8.240 nan 0.000 0.454 29 V N 1.543 121.482 119.914 0.041 0.000 2.719 29 V HA 0.010 4.128 4.120 -0.003 0.000 0.252 29 V C 2.471 178.588 176.094 0.039 0.000 1.065 29 V CA 1.527 63.854 62.300 0.045 0.000 1.086 29 V CB -0.618 31.242 31.823 0.062 0.000 0.700 29 V HN 0.443 nan 8.190 nan 0.000 0.467 30 E N -0.948 119.276 120.200 0.040 0.000 2.318 30 E HA -0.042 4.306 4.350 -0.003 0.000 0.193 30 E C 1.931 178.550 176.600 0.032 0.000 0.998 30 E CA 0.244 56.663 56.400 0.033 0.000 0.859 30 E CB -0.284 29.435 29.700 0.032 0.000 0.812 30 E HN 0.267 nan 8.360 nan 0.000 0.492 31 M N 1.003 120.625 119.600 0.037 0.000 2.073 31 M HA -0.093 4.385 4.480 -0.003 0.000 0.258 31 M C -1.011 175.306 176.300 0.029 0.000 1.070 31 M CA 1.434 56.757 55.300 0.038 0.000 1.103 31 M CB -1.359 31.266 32.600 0.041 0.000 1.321 31 M HN -0.032 nan 8.290 nan 0.000 0.405 32 P HA 0.004 nan 4.420 nan 0.000 0.226 32 P C 1.315 178.626 177.300 0.017 0.000 1.153 32 P CA 1.154 64.266 63.100 0.020 0.000 0.777 32 P CB -0.161 31.550 31.700 0.019 0.000 0.794 33 I N -2.314 118.266 120.570 0.017 0.000 3.427 33 I HA 0.018 4.186 4.170 -0.003 0.000 0.288 33 I C 1.670 177.794 176.117 0.011 0.000 1.249 33 I CA 0.733 62.041 61.300 0.012 0.000 1.421 33 I CB -0.035 37.971 38.000 0.010 0.000 1.086 33 I HN -0.125 nan 8.210 nan 0.000 0.448 34 L N -0.177 121.055 121.223 0.016 0.000 2.781 34 L HA 0.170 4.508 4.340 -0.003 0.000 0.245 34 L C 2.175 179.056 176.870 0.017 0.000 1.118 34 L CA 0.061 54.910 54.840 0.015 0.000 0.918 34 L CB -0.091 41.979 42.059 0.019 0.000 1.246 34 L HN 0.036 nan 8.230 nan 0.000 0.526 35 K N 1.500 121.912 120.400 0.020 0.000 2.107 35 K HA -0.265 4.053 4.320 -0.003 0.000 0.211 35 K C 1.481 178.090 176.600 0.015 0.000 1.049 35 K CA 2.404 58.703 56.287 0.020 0.000 0.927 35 K CB 0.006 32.518 32.500 0.020 0.000 0.714 35 K HN 0.457 nan 8.250 nan 0.000 0.452 36 D N -0.417 119.990 120.400 0.012 0.000 2.350 36 D HA -0.072 4.566 4.640 -0.003 0.000 0.213 36 D C 1.527 177.831 176.300 0.007 0.000 1.031 36 D CA 0.863 54.868 54.000 0.009 0.000 0.861 36 D CB 0.365 41.169 40.800 0.007 0.000 0.926 36 D HN 0.283 nan 8.370 nan 0.000 0.520 37 V N -3.525 116.394 119.914 0.007 0.000 3.612 37 V HA 0.688 4.806 4.120 -0.003 0.000 0.268 37 V C 0.745 176.843 176.094 0.006 0.000 1.365 37 V CA 0.188 62.491 62.300 0.005 0.000 1.044 37 V CB 0.160 31.985 31.823 0.003 0.000 0.820 37 V HN 0.325 nan 8.190 nan 0.000 0.444 38 A N -0.052 122.774 122.820 0.010 0.000 2.572 38 A HA 0.750 5.068 4.320 -0.003 0.000 0.295 38 A C -0.299 177.295 177.584 0.017 0.000 1.072 38 A CA -0.319 51.726 52.037 0.013 0.000 0.691 38 A CB 1.403 20.411 19.000 0.013 0.000 1.291 38 A HN 0.169 nan 8.150 nan 0.000 0.404 39 T N 1.574 116.138 114.554 0.016 0.000 2.743 39 T HA 0.476 4.824 4.350 -0.003 0.000 0.293 39 T C -0.199 174.517 174.700 0.027 0.000 0.945 39 T CA -0.153 61.957 62.100 0.017 0.000 1.030 39 T CB 0.617 69.490 68.868 0.007 0.000 0.912 39 T HN 0.498 nan 8.240 nan 0.000 0.483 40 V N 3.098 123.036 119.914 0.039 0.000 2.370 40 V HA 0.767 4.885 4.120 -0.003 0.000 0.279 40 V C 0.320 176.458 176.094 0.073 0.000 1.029 40 V CA -0.618 61.723 62.300 0.069 0.000 0.870 40 V CB 0.759 32.636 31.823 0.090 0.000 0.984 40 V HN 1.104 nan 8.190 nan 0.000 0.451 41 A N 5.081 127.949 122.820 0.080 0.000 2.485 41 A HA 1.072 5.390 4.320 -0.003 0.000 0.292 41 A C -1.124 176.554 177.584 0.156 0.000 1.147 41 A CA -0.599 51.441 52.037 0.004 0.000 0.750 41 A CB 1.984 20.939 19.000 -0.075 0.000 1.331 41 A HN 0.991 nan 8.150 nan 0.000 0.419 42 F N -2.638 117.358 119.950 0.076 0.000 2.613 42 F HA 0.607 5.131 4.527 -0.004 0.000 0.310 42 F C 0.023 175.934 175.800 0.185 0.000 1.085 42 F CA -0.921 57.145 58.000 0.111 0.000 0.945 42 F CB 0.992 40.047 39.000 0.092 0.000 1.298 42 F HN 0.373 nan 8.300 nan 0.000 0.455 43 C N -0.643 118.878 119.300 0.368 0.000 3.097 43 C HA 0.213 4.671 4.460 -0.003 0.000 0.335 43 C C 0.397 175.511 174.990 0.207 0.000 1.283 43 C CA 0.401 59.584 59.018 0.275 0.000 1.778 43 C CB -0.773 27.036 27.740 0.114 0.000 2.365 43 C HN 1.077 nan 8.230 nan 0.000 0.627 44 D N 1.422 121.975 120.400 0.255 0.000 2.686 44 D HA -0.147 4.491 4.640 -0.003 0.000 0.235 44 D C 0.036 176.387 176.300 0.084 0.000 1.160 44 D CA 0.948 55.051 54.000 0.172 0.000 0.645 44 D CB -0.812 40.111 40.800 0.204 0.000 1.039 44 D HN 0.641 nan 8.370 nan 0.000 0.423 45 A N 0.497 123.353 122.820 0.060 0.000 2.317 45 A HA 0.548 4.866 4.320 -0.003 0.000 0.327 45 A C 1.082 178.675 177.584 0.015 0.000 1.178 45 A CA -0.467 51.579 52.037 0.015 0.000 0.817 45 A CB 1.179 20.170 19.000 -0.015 0.000 1.189 45 A HN 0.266 nan 8.150 nan 0.000 0.489 46 Q N 0.591 120.392 119.800 0.002 0.000 2.212 46 Q HA 0.055 4.394 4.340 -0.003 0.000 0.199 46 Q C 0.659 176.661 176.000 0.002 0.000 0.950 46 Q CA 1.195 56.996 55.803 -0.002 0.000 0.863 46 Q CB 0.134 28.869 28.738 -0.005 0.000 0.944 46 Q HN 0.880 nan 8.270 nan 0.000 0.465 47 S N -2.106 113.593 115.700 -0.001 0.000 2.661 47 S HA 0.226 4.694 4.470 -0.003 0.000 0.285 47 S C 0.451 175.050 174.600 -0.002 0.000 1.138 47 S CA -0.622 57.580 58.200 0.003 0.000 0.855 47 S CB 1.361 64.560 63.200 -0.002 0.000 1.136 47 S HN -0.055 nan 8.310 nan 0.000 0.484 48 T N 0.526 115.084 114.554 0.007 0.000 3.025 48 T HA -0.071 4.277 4.350 -0.003 0.000 0.270 48 T C 1.317 175.984 174.700 -0.055 0.000 1.126 48 T CA 1.432 63.528 62.100 -0.007 0.000 1.105 48 T CB -0.559 68.317 68.868 0.013 0.000 0.884 48 T HN 0.522 nan 8.240 nan 0.000 0.522 49 Q N 0.791 120.563 119.800 -0.047 0.000 2.123 49 Q HA -0.002 4.336 4.340 -0.003 0.000 0.199 49 Q C 1.906 177.857 176.000 -0.081 0.000 0.966 49 Q CA 1.139 56.908 55.803 -0.057 0.000 0.845 49 Q CB -0.151 28.564 28.738 -0.038 0.000 0.907 49 Q HN 0.723 nan 8.270 nan 0.000 0.439 50 E N 0.217 120.365 120.200 -0.088 0.000 2.502 50 E HA 0.088 4.436 4.350 -0.003 0.000 0.194 50 E C 0.096 176.542 176.600 -0.257 0.000 1.062 50 E CA -0.201 56.122 56.400 -0.129 0.000 0.867 50 E CB 0.231 29.877 29.700 -0.090 0.000 0.888 50 E HN 0.269 nan 8.360 nan 0.000 0.510 51 I N 2.454 122.887 120.570 -0.228 0.000 2.471 51 I HA 0.004 4.172 4.170 -0.003 0.000 0.286 51 I C 0.043 175.986 176.117 -0.291 0.000 1.079 51 I CA -0.419 60.699 61.300 -0.303 0.000 1.398 51 I CB 0.317 38.229 38.000 -0.145 0.000 1.403 51 I HN 0.064 nan 8.210 nan 0.000 0.530 52 H N 4.802 123.846 119.070 -0.043 0.000 2.972 52 H HA -0.007 4.547 4.556 -0.004 0.000 0.343 52 H C 0.848 176.134 175.328 -0.070 0.000 1.054 52 H CA -0.119 55.898 56.048 -0.051 0.000 1.412 52 H CB 0.271 30.005 29.762 -0.047 0.000 1.385 52 H HN 0.558 nan 8.280 nan 0.000 0.600 53 E N 2.274 122.499 120.200 0.041 0.000 2.130 53 E HA -0.281 4.067 4.350 -0.003 0.000 0.196 53 E C 1.850 178.442 176.600 -0.014 0.000 0.998 53 E CA 1.287 57.676 56.400 -0.018 0.000 0.806 53 E CB 0.038 29.728 29.700 -0.017 0.000 0.738 53 E HN 0.605 nan 8.360 nan 0.000 0.459 54 K N 1.030 121.441 120.400 0.018 0.000 2.032 54 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 54 K C 2.119 178.728 176.600 0.016 0.000 1.048 54 K CA 1.376 57.667 56.287 0.006 0.000 0.927 54 K CB -0.003 32.491 32.500 -0.010 0.000 0.712 54 K HN -0.017 nan 8.250 nan 0.000 0.441 55 V N 1.895 121.839 119.914 0.049 0.000 2.343 55 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 55 V C 2.320 178.432 176.094 0.030 0.000 1.051 55 V CA 1.626 63.972 62.300 0.077 0.000 1.036 55 V CB -0.409 31.506 31.823 0.153 0.000 0.654 55 V HN 0.324 nan 8.190 nan 0.000 0.451 56 L N 0.094 121.246 121.223 -0.117 0.000 2.083 56 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 56 L C 2.173 178.979 176.870 -0.108 0.000 1.083 56 L CA 2.035 56.688 54.840 -0.312 0.000 0.752 56 L CB -0.742 41.086 42.059 -0.384 0.000 0.899 56 L HN 0.466 nan 8.230 nan 0.000 0.433 57 N N -1.013 117.662 118.700 -0.043 0.000 2.220 57 N HA -0.110 4.628 4.740 -0.003 0.000 0.182 57 N C 1.714 177.243 175.510 0.031 0.000 1.023 57 N CA 0.691 53.738 53.050 -0.005 0.000 0.856 57 N CB 0.185 38.665 38.487 -0.012 0.000 0.997 57 N HN 0.256 nan 8.380 nan 0.000 0.429 58 E N 1.011 121.234 120.200 0.038 0.000 2.127 58 E HA 0.128 4.476 4.350 -0.003 0.000 0.191 58 E C 0.490 177.130 176.600 0.066 0.000 0.964 58 E CA 0.012 56.437 56.400 0.042 0.000 0.832 58 E CB -0.139 29.577 29.700 0.026 0.000 0.790 58 E HN 0.234 nan 8.360 nan 0.000 0.465 59 A N 1.830 124.712 122.820 0.104 0.000 2.566 59 A HA 0.105 4.423 4.320 -0.003 0.000 0.245 59 A C 1.372 179.015 177.584 0.099 0.000 1.056 59 A CA 0.113 52.221 52.037 0.119 0.000 0.757 59 A CB 0.333 19.448 19.000 0.190 0.000 0.979 59 A HN 0.008 nan 8.150 nan 0.000 0.508 60 V N 3.148 123.092 119.914 0.050 0.000 2.795 60 V HA 0.194 4.312 4.120 -0.003 0.000 0.243 60 V C 1.486 177.574 176.094 -0.010 0.000 1.069 60 V CA 1.371 63.684 62.300 0.021 0.000 1.089 60 V CB -0.514 31.316 31.823 0.012 0.000 0.756 60 V HN 0.996 nan 8.190 nan 0.000 0.471 61 G N -0.629 108.167 108.800 -0.007 0.000 2.432 61 G HA2 0.722 4.680 3.960 -0.003 0.000 0.331 61 G HA3 0.722 4.680 3.960 -0.003 0.000 0.331 61 G C -1.131 173.747 174.900 -0.037 0.000 1.170 61 G CA 0.038 45.118 45.100 -0.034 0.000 0.943 61 G HN 0.503 nan 8.290 nan 0.000 0.483 62 A N 0.826 123.600 122.820 -0.076 0.000 2.427 62 A HA 0.745 5.063 4.320 -0.003 0.000 0.298 62 A C -1.029 176.503 177.584 -0.087 0.000 1.036 62 A CA -0.485 51.505 52.037 -0.078 0.000 0.701 62 A CB 1.279 20.182 19.000 -0.161 0.000 1.250 62 A HN 0.647 nan 8.150 nan 0.000 0.412 63 L N 2.941 124.122 121.223 -0.069 0.000 2.346 63 L HA 0.849 5.187 4.340 -0.003 0.000 0.276 63 L C -0.027 176.752 176.870 -0.151 0.000 1.006 63 L CA -0.394 54.371 54.840 -0.125 0.000 0.817 63 L CB 1.792 43.782 42.059 -0.115 0.000 1.272 63 L HN 0.961 nan 8.230 nan 0.000 0.421 64 M N 0.474 119.927 119.600 -0.246 0.000 2.644 64 M HA 0.556 5.034 4.480 -0.003 0.000 0.273 64 M C -1.750 174.333 176.300 -0.363 0.000 1.253 64 M CA -0.753 54.419 55.300 -0.214 0.000 0.852 64 M CB 2.304 34.858 32.600 -0.076 0.000 1.708 64 M HN 0.256 nan 8.290 nan 0.000 0.471 65 Y N -0.568 119.709 120.300 -0.039 0.000 3.211 65 Y HA 0.442 4.991 4.550 -0.002 0.000 0.345 65 Y C 1.917 177.803 175.900 -0.024 0.000 1.334 65 Y CA 0.211 58.287 58.100 -0.040 0.000 0.933 65 Y CB 0.047 38.459 38.460 -0.080 0.000 1.250 65 Y HN 0.804 nan 8.280 nan 0.000 0.831 66 H N -1.882 117.244 119.070 0.093 0.000 2.648 66 H HA 0.121 4.674 4.556 -0.004 0.000 0.265 66 H C 1.170 176.503 175.328 0.008 0.000 0.961 66 H CA 1.168 57.216 56.048 0.000 0.000 1.185 66 H CB -0.728 28.971 29.762 -0.106 0.000 1.449 66 H HN 0.617 nan 8.280 nan 0.000 0.523 67 T N -0.903 113.419 114.554 -0.386 0.000 3.085 67 T HA 0.163 4.511 4.350 -0.003 0.000 0.263 67 T C 0.891 175.546 174.700 -0.074 0.000 1.127 67 T CA -0.014 61.931 62.100 -0.259 0.000 1.103 67 T CB -0.036 68.651 68.868 -0.301 0.000 0.921 67 T HN 0.299 nan 8.240 nan 0.000 0.510 68 I N 1.825 122.379 120.570 -0.027 0.000 2.436 68 I HA 0.382 4.550 4.170 -0.003 0.000 0.289 68 I C -1.032 175.102 176.117 0.029 0.000 1.010 68 I CA -0.686 60.621 61.300 0.012 0.000 1.098 68 I CB 1.987 40.004 38.000 0.029 0.000 1.266 68 I HN -0.033 nan 8.210 nan 0.000 0.434 69 T N 8.006 122.580 114.554 0.032 0.000 2.799 69 T HA 0.465 4.813 4.350 -0.003 0.000 0.286 69 T C -0.222 174.502 174.700 0.039 0.000 0.973 69 T CA -0.340 61.781 62.100 0.035 0.000 1.035 69 T CB 0.888 69.774 68.868 0.031 0.000 0.932 69 T HN 0.357 nan 8.240 nan 0.000 0.469 70 L N 4.242 125.487 121.223 0.037 0.000 2.295 70 L HA 0.359 4.697 4.340 -0.003 0.000 0.281 70 L C 1.278 178.166 176.870 0.030 0.000 1.018 70 L CA -0.802 54.064 54.840 0.043 0.000 0.841 70 L CB 1.047 43.124 42.059 0.030 0.000 1.218 70 L HN 0.803 nan 8.230 nan 0.000 0.424 71 T N -1.063 113.510 114.554 0.032 0.000 2.793 71 T HA 0.172 4.520 4.350 -0.003 0.000 0.299 71 T C 1.164 175.877 174.700 0.021 0.000 1.038 71 T CA -0.342 61.768 62.100 0.016 0.000 0.948 71 T CB 1.144 70.019 68.868 0.011 0.000 1.231 71 T HN 0.577 nan 8.240 nan 0.000 0.538 72 R N 0.036 120.541 120.500 0.009 0.000 2.090 72 R HA -0.040 4.298 4.340 -0.003 0.000 0.228 72 R C 2.434 178.751 176.300 0.028 0.000 1.110 72 R CA 1.303 57.410 56.100 0.012 0.000 0.973 72 R CB -0.296 30.003 30.300 -0.002 0.000 0.869 72 R HN 0.805 nan 8.270 nan 0.000 0.440 73 E N 0.327 120.541 120.200 0.023 0.000 2.038 73 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 73 E C 1.450 178.077 176.600 0.044 0.000 1.000 73 E CA 1.734 58.148 56.400 0.024 0.000 0.803 73 E CB -0.045 29.662 29.700 0.012 0.000 0.750 73 E HN 0.431 nan 8.360 nan 0.000 0.448 74 D N 0.631 121.070 120.400 0.065 0.000 2.117 74 D HA -0.157 4.481 4.640 -0.003 0.000 0.197 74 D C 2.128 178.573 176.300 0.242 0.000 0.987 74 D CA 0.813 54.883 54.000 0.116 0.000 0.829 74 D CB -0.380 40.502 40.800 0.138 0.000 0.961 74 D HN 0.171 nan 8.370 nan 0.000 0.460 75 L N 0.887 122.236 121.223 0.209 0.000 2.083 75 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 75 L C 2.006 179.030 176.870 0.258 0.000 1.083 75 L CA 1.157 56.145 54.840 0.247 0.000 0.752 75 L CB -0.441 41.663 42.059 0.075 0.000 0.899 75 L HN 0.156 nan 8.230 nan 0.000 0.433 76 E N -0.203 120.080 120.200 0.139 0.000 2.403 76 E HA -0.076 4.272 4.350 -0.003 0.000 0.187 76 E C 1.156 177.793 176.600 0.062 0.000 1.073 76 E CA 0.053 56.509 56.400 0.093 0.000 0.888 76 E CB 0.105 29.835 29.700 0.049 0.000 1.035 76 E HN 0.467 nan 8.360 nan 0.000 0.471 77 K N 0.191 120.622 120.400 0.052 0.000 2.308 77 K HA 0.141 4.459 4.320 -0.003 0.000 0.197 77 K C -0.075 176.443 176.600 -0.136 0.000 1.049 77 K CA 0.033 56.269 56.287 -0.084 0.000 0.991 77 K CB 0.205 32.590 32.500 -0.192 0.000 0.836 77 K HN 0.033 nan 8.250 nan 0.000 0.500 78 F N 1.964 121.912 119.950 -0.004 0.000 2.495 78 F HA 0.039 4.564 4.527 -0.003 0.000 0.365 78 F C 1.401 177.199 175.800 -0.003 0.000 1.090 78 F CA 0.352 58.350 58.000 -0.002 0.000 1.235 78 F CB 0.786 39.783 39.000 -0.004 0.000 1.119 78 F HN -0.191 nan 8.300 nan 0.000 0.562 79 K N 1.851 122.342 120.400 0.151 0.000 2.350 79 K HA 0.260 4.578 4.320 -0.003 0.000 0.196 79 K C 1.400 178.050 176.600 0.083 0.000 1.084 79 K CA 0.654 56.993 56.287 0.086 0.000 0.967 79 K CB 0.441 32.966 32.500 0.041 0.000 0.950 79 K HN 0.637 nan 8.250 nan 0.000 0.512 80 A N 0.608 123.490 122.820 0.103 0.000 2.431 80 A HA 0.189 4.507 4.320 -0.003 0.000 0.239 80 A C 0.191 177.812 177.584 0.063 0.000 1.230 80 A CA -0.338 51.741 52.037 0.070 0.000 0.928 80 A CB 0.194 19.229 19.000 0.058 0.000 1.006 80 A HN 0.129 nan 8.150 nan 0.000 0.520 81 L N 0.867 122.144 121.223 0.090 0.000 2.513 81 L HA 0.184 4.522 4.340 -0.003 0.000 0.272 81 L C 1.087 177.937 176.870 -0.034 0.000 1.187 81 L CA 0.729 55.569 54.840 -0.001 0.000 0.895 81 L CB 0.230 42.216 42.059 -0.122 0.000 1.147 81 L HN 0.324 nan 8.230 nan 0.000 0.483 82 R N 4.013 124.483 120.500 -0.051 0.000 2.507 82 R HA 0.360 4.698 4.340 -0.003 0.000 0.230 82 R C -0.730 175.529 176.300 -0.067 0.000 0.897 82 R CA -0.305 55.767 56.100 -0.046 0.000 1.006 82 R CB 0.845 31.129 30.300 -0.027 0.000 1.341 82 R HN 0.535 nan 8.270 nan 0.000 0.604 83 I N 0.814 121.332 120.570 -0.087 0.000 2.607 83 I HA 0.388 4.556 4.170 -0.003 0.000 0.290 83 I C -1.621 174.419 176.117 -0.128 0.000 1.129 83 I CA -0.747 60.495 61.300 -0.096 0.000 1.042 83 I CB 1.877 39.834 38.000 -0.072 0.000 1.242 83 I HN -0.090 nan 8.210 nan 0.000 0.421 84 I N 7.547 128.035 120.570 -0.138 0.000 2.406 84 I HA 0.504 4.672 4.170 -0.003 0.000 0.290 84 I C -1.004 175.036 176.117 -0.127 0.000 0.999 84 I CA -0.936 60.275 61.300 -0.149 0.000 1.124 84 I CB 1.868 39.767 38.000 -0.168 0.000 1.289 84 I HN 0.189 nan 8.210 nan 0.000 0.441 85 V N 6.218 126.059 119.914 -0.123 0.000 2.409 85 V HA 0.438 4.556 4.120 -0.003 0.000 0.291 85 V C 0.139 176.150 176.094 -0.138 0.000 1.020 85 V CA -0.784 61.444 62.300 -0.120 0.000 0.848 85 V CB 1.742 33.502 31.823 -0.106 0.000 0.990 85 V HN 0.575 nan 8.190 nan 0.000 0.430 86 R N 4.645 125.074 120.500 -0.118 0.000 2.234 86 R HA 0.417 4.755 4.340 -0.003 0.000 0.324 86 R C -0.452 175.758 176.300 -0.150 0.000 1.054 86 R CA -0.483 55.547 56.100 -0.118 0.000 0.912 86 R CB 0.679 30.965 30.300 -0.023 0.000 1.030 86 R HN 0.697 nan 8.270 nan 0.000 0.455 87 I N 4.648 125.052 120.570 -0.277 0.000 2.278 87 I HA 0.238 4.407 4.170 -0.003 0.000 0.300 87 I C 1.027 177.049 176.117 -0.159 0.000 1.174 87 I CA 0.409 61.547 61.300 -0.270 0.000 1.347 87 I CB 0.183 37.873 38.000 -0.516 0.000 1.473 87 I HN 0.764 nan 8.210 nan 0.000 0.595 88 G N 3.084 111.822 108.800 -0.104 0.000 2.369 88 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.295 88 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.295 88 G C -0.094 174.788 174.900 -0.029 0.000 1.298 88 G CA -0.001 45.033 45.100 -0.110 0.000 0.940 88 G HN 0.301 nan 8.290 nan 0.000 0.536 89 S N -1.144 114.547 115.700 -0.015 0.000 2.315 89 S HA 0.344 4.812 4.470 -0.003 0.000 0.211 89 S C 1.660 176.326 174.600 0.110 0.000 1.029 89 S CA 1.787 60.017 58.200 0.049 0.000 0.956 89 S CB -0.906 62.316 63.200 0.038 0.000 0.918 89 S HN 1.948 nan 8.310 nan 0.000 0.470 90 G N 0.890 109.716 108.800 0.044 0.000 2.442 90 G HA2 0.408 4.366 3.960 -0.003 0.000 0.249 90 G HA3 0.408 4.366 3.960 -0.003 0.000 0.249 90 G C -0.192 174.744 174.900 0.060 0.000 1.263 90 G CA -0.322 44.763 45.100 -0.027 0.000 0.846 90 G HN 0.614 nan 8.290 nan 0.000 0.555 91 F N -0.221 119.728 119.950 -0.002 0.000 2.814 91 F HA 0.245 4.772 4.527 -0.001 0.000 0.326 91 F C 1.194 176.992 175.800 -0.003 0.000 1.159 91 F CA -0.692 57.303 58.000 -0.008 0.000 1.234 91 F CB 0.228 39.215 39.000 -0.022 0.000 1.016 91 F HN 0.426 nan 8.300 nan 0.000 0.510 92 D N 0.679 120.980 120.400 -0.164 0.000 2.218 92 D HA -0.241 4.397 4.640 -0.003 0.000 0.204 92 D C 1.066 177.367 176.300 0.002 0.000 0.976 92 D CA 1.252 55.189 54.000 -0.105 0.000 0.853 92 D CB -0.527 40.208 40.800 -0.108 0.000 0.939 92 D HN 0.498 nan 8.370 nan 0.000 0.481 93 N N 1.123 119.847 118.700 0.040 0.000 2.521 93 N HA -0.039 4.699 4.740 -0.003 0.000 0.188 93 N C 0.351 175.892 175.510 0.052 0.000 1.146 93 N CA 0.066 53.146 53.050 0.051 0.000 0.893 93 N CB -0.097 38.431 38.487 0.068 0.000 0.975 93 N HN 0.327 nan 8.380 nan 0.000 0.451 94 I N 0.607 121.221 120.570 0.074 0.000 2.389 94 I HA 0.098 4.266 4.170 -0.003 0.000 0.288 94 I C -0.394 175.756 176.117 0.055 0.000 0.999 94 I CA -0.949 60.387 61.300 0.060 0.000 1.129 94 I CB 1.590 39.631 38.000 0.067 0.000 1.288 94 I HN -0.234 nan 8.210 nan 0.000 0.444 95 D N 6.961 127.369 120.400 0.013 0.000 2.429 95 D HA 0.068 4.706 4.640 -0.003 0.000 0.253 95 D C 1.233 177.510 176.300 -0.039 0.000 1.294 95 D CA 0.058 54.049 54.000 -0.015 0.000 1.063 95 D CB 0.531 41.316 40.800 -0.026 0.000 1.096 95 D HN 0.560 nan 8.370 nan 0.000 0.516 96 I N 0.677 121.232 120.570 -0.024 0.000 2.394 96 I HA -0.167 4.001 4.170 -0.003 0.000 0.251 96 I C 1.828 177.817 176.117 -0.213 0.000 1.136 96 I CA 0.575 61.841 61.300 -0.058 0.000 1.425 96 I CB -0.086 37.935 38.000 0.036 0.000 1.079 96 I HN 0.011 nan 8.210 nan 0.000 0.425 97 K N 1.512 121.682 120.400 -0.383 0.000 2.026 97 K HA -0.076 4.242 4.320 -0.003 0.000 0.208 97 K C 2.341 178.790 176.600 -0.250 0.000 1.048 97 K CA 1.890 57.808 56.287 -0.616 0.000 0.929 97 K CB -0.286 31.935 32.500 -0.464 0.000 0.713 97 K HN 0.305 nan 8.250 nan 0.000 0.439 98 S N 0.955 116.568 115.700 -0.144 0.000 2.368 98 S HA -0.120 4.348 4.470 -0.003 0.000 0.224 98 S C 2.144 176.714 174.600 -0.049 0.000 1.029 98 S CA 1.157 59.315 58.200 -0.071 0.000 0.988 98 S CB -0.208 62.964 63.200 -0.046 0.000 0.838 98 S HN 0.428 nan 8.310 nan 0.000 0.462 99 A N 1.420 124.205 122.820 -0.059 0.000 1.972 99 A HA 0.066 4.384 4.320 -0.003 0.000 0.219 99 A C 2.278 179.844 177.584 -0.032 0.000 1.169 99 A CA 1.670 53.678 52.037 -0.049 0.000 0.635 99 A CB -1.250 17.710 19.000 -0.066 0.000 0.810 99 A HN 0.520 nan 8.150 nan 0.000 0.446 100 G N -0.279 108.509 108.800 -0.020 0.000 2.408 100 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 100 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 100 G C 1.102 176.020 174.900 0.030 0.000 1.150 100 G CA 1.069 46.190 45.100 0.034 0.000 0.776 100 G HN 0.468 nan 8.290 nan 0.000 0.542 101 D N 0.675 121.083 120.400 0.013 0.000 2.144 101 D HA -0.058 4.580 4.640 -0.003 0.000 0.199 101 D C 2.476 178.782 176.300 0.010 0.000 0.984 101 D CA 0.578 54.587 54.000 0.014 0.000 0.834 101 D CB -0.125 40.677 40.800 0.004 0.000 0.955 101 D HN 0.306 nan 8.370 nan 0.000 0.465 102 L N -0.621 120.605 121.223 0.004 0.000 2.418 102 L HA 0.127 4.465 4.340 -0.003 0.000 0.218 102 L C 1.475 178.347 176.870 0.004 0.000 1.125 102 L CA 0.596 55.440 54.840 0.007 0.000 0.835 102 L CB 0.001 42.066 42.059 0.011 0.000 0.953 102 L HN 0.147 nan 8.230 nan 0.000 0.454 103 G N 0.716 109.515 108.800 -0.001 0.000 2.134 103 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.209 103 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.209 103 G C 0.036 174.924 174.900 -0.020 0.000 0.993 103 G CA -0.463 44.634 45.100 -0.006 0.000 0.669 103 G HN 0.232 nan 8.290 nan 0.000 0.519 104 I N 1.729 122.280 120.570 -0.031 0.000 2.297 104 I HA 0.576 4.744 4.170 -0.003 0.000 0.291 104 I C 0.970 177.050 176.117 -0.061 0.000 1.033 104 I CA -0.417 60.848 61.300 -0.058 0.000 1.253 104 I CB 1.521 39.469 38.000 -0.088 0.000 1.396 104 I HN 0.291 nan 8.210 nan 0.000 0.476 105 A N 6.826 129.607 122.820 -0.064 0.000 2.450 105 A HA 0.534 4.852 4.320 -0.003 0.000 0.255 105 A C -0.151 177.375 177.584 -0.098 0.000 1.096 105 A CA -0.212 51.782 52.037 -0.071 0.000 0.778 105 A CB 0.328 19.290 19.000 -0.064 0.000 1.031 105 A HN 0.505 nan 8.150 nan 0.000 0.494 106 V N 2.453 122.298 119.914 -0.115 0.000 2.417 106 V HA 0.416 4.534 4.120 -0.003 0.000 0.291 106 V C -0.076 175.900 176.094 -0.196 0.000 1.024 106 V CA -0.515 61.693 62.300 -0.153 0.000 0.861 106 V CB 0.984 32.709 31.823 -0.164 0.000 0.985 106 V HN 1.050 nan 8.190 nan 0.000 0.436 107 C N 4.809 124.003 119.300 -0.178 0.000 2.779 107 C HA 0.761 5.219 4.460 -0.003 0.000 0.314 107 C C -0.026 174.866 174.990 -0.164 0.000 1.231 107 C CA -0.803 58.110 59.018 -0.175 0.000 1.652 107 C CB 1.867 29.535 27.740 -0.120 0.000 2.198 107 C HN 1.019 nan 8.230 nan 0.000 0.483 108 N N -0.611 118.005 118.700 -0.141 0.000 2.761 108 N HA 0.616 5.354 4.740 -0.003 0.000 0.283 108 N C -1.911 173.572 175.510 -0.044 0.000 1.377 108 N CA -0.477 52.533 53.050 -0.067 0.000 0.791 108 N CB 1.278 39.771 38.487 0.009 0.000 1.540 108 N HN 0.323 nan 8.380 nan 0.000 0.539 109 V N 1.570 121.473 119.914 -0.019 0.000 2.305 109 V HA 0.339 4.457 4.120 -0.003 0.000 0.275 109 V C -1.558 174.543 176.094 0.012 0.000 1.020 109 V CA -1.074 61.219 62.300 -0.012 0.000 0.811 109 V CB 1.289 33.099 31.823 -0.021 0.000 1.031 109 V HN 0.666 nan 8.190 nan 0.000 0.439 110 P HA 0.112 nan 4.420 nan 0.000 0.226 110 P C 0.654 177.972 177.300 0.030 0.000 1.161 110 P CA 0.568 63.690 63.100 0.036 0.000 0.804 110 P CB 0.731 32.453 31.700 0.037 0.000 0.829 111 A N -0.834 121.999 122.820 0.022 0.000 2.911 111 A HA 0.670 4.989 4.320 -0.003 0.000 0.304 111 A C 1.425 179.025 177.584 0.027 0.000 1.144 111 A CA 0.214 52.264 52.037 0.020 0.000 0.988 111 A CB -0.395 18.611 19.000 0.010 0.000 1.141 111 A HN 0.132 nan 8.150 nan 0.000 0.552 112 A N -0.101 122.744 122.820 0.042 0.000 2.013 112 A HA 0.299 4.617 4.320 -0.003 0.000 0.204 112 A C 1.524 179.155 177.584 0.079 0.000 1.262 112 A CA 1.237 53.308 52.037 0.056 0.000 0.800 112 A CB -0.033 19.006 19.000 0.065 0.000 0.909 112 A HN 1.084 nan 8.150 nan 0.000 0.472 113 S N -0.706 115.056 115.700 0.104 0.000 2.809 113 S HA 0.332 4.800 4.470 -0.003 0.000 0.248 113 S C 0.862 175.522 174.600 0.100 0.000 1.071 113 S CA 0.258 58.540 58.200 0.136 0.000 1.059 113 S CB 0.148 63.516 63.200 0.280 0.000 0.923 113 S HN 0.049 nan 8.310 nan 0.000 0.516 114 V N 2.252 122.201 119.914 0.057 0.000 2.261 114 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 114 V C 2.636 178.741 176.094 0.018 0.000 1.047 114 V CA 2.182 64.501 62.300 0.032 0.000 1.015 114 V CB -0.551 31.278 31.823 0.010 0.000 0.642 114 V HN 0.614 nan 8.190 nan 0.000 0.446 115 E N -0.498 119.708 120.200 0.011 0.000 2.216 115 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 115 E C 2.183 178.783 176.600 0.001 0.000 0.988 115 E CA 0.807 57.206 56.400 -0.002 0.000 0.834 115 E CB -0.052 29.643 29.700 -0.007 0.000 0.772 115 E HN 0.614 nan 8.360 nan 0.000 0.479 116 E N 0.319 120.527 120.200 0.013 0.000 2.058 116 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 116 E C 2.098 178.710 176.600 0.020 0.000 0.997 116 E CA 1.811 58.215 56.400 0.006 0.000 0.801 116 E CB -0.271 29.440 29.700 0.018 0.000 0.746 116 E HN 0.117 nan 8.360 nan 0.000 0.450 117 T N 0.248 114.838 114.554 0.060 0.000 2.777 117 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 117 T C 1.924 176.652 174.700 0.046 0.000 1.040 117 T CA 1.238 63.383 62.100 0.076 0.000 1.141 117 T CB -0.331 68.604 68.868 0.112 0.000 0.868 117 T HN 0.272 nan 8.240 nan 0.000 0.444 118 A N 1.832 124.659 122.820 0.012 0.000 1.969 118 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 118 A C 2.073 179.649 177.584 -0.014 0.000 1.169 118 A CA 1.417 53.442 52.037 -0.019 0.000 0.635 118 A CB -0.461 18.509 19.000 -0.052 0.000 0.810 118 A HN 0.313 nan 8.150 nan 0.000 0.445 119 D N -0.190 120.201 120.400 -0.015 0.000 2.149 119 D HA -0.049 4.589 4.640 -0.003 0.000 0.201 119 D C 2.192 178.456 176.300 -0.060 0.000 0.972 119 D CA 1.482 55.466 54.000 -0.027 0.000 0.835 119 D CB -0.223 40.561 40.800 -0.028 0.000 0.966 119 D HN 0.373 nan 8.370 nan 0.000 0.476 120 S N -0.120 115.540 115.700 -0.066 0.000 2.387 120 S HA -0.079 4.389 4.470 -0.003 0.000 0.226 120 S C 2.072 176.586 174.600 -0.142 0.000 1.026 120 S CA 1.014 59.130 58.200 -0.141 0.000 0.972 120 S CB -0.208 62.928 63.200 -0.106 0.000 0.814 120 S HN 0.273 nan 8.310 nan 0.000 0.477 121 T N 3.085 117.637 114.554 -0.002 0.000 2.708 121 T HA 0.032 4.380 4.350 -0.003 0.000 0.266 121 T C 1.710 176.414 174.700 0.005 0.000 1.037 121 T CA 0.768 62.916 62.100 0.079 0.000 1.146 121 T CB -0.306 68.661 68.868 0.165 0.000 0.865 121 T HN 0.147 nan 8.240 nan 0.000 0.435 122 L N 0.830 122.025 121.223 -0.046 0.000 2.083 122 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 122 L C 2.860 179.646 176.870 -0.140 0.000 1.083 122 L CA 1.289 56.065 54.840 -0.107 0.000 0.752 122 L CB -1.322 40.693 42.059 -0.074 0.000 0.899 122 L HN 0.469 nan 8.230 nan 0.000 0.433 123 C N -0.693 118.521 119.300 -0.143 0.000 2.429 123 C HA -0.197 4.261 4.460 -0.003 0.000 0.277 123 C C 2.863 177.740 174.990 -0.188 0.000 1.262 123 C CA 0.440 59.346 59.018 -0.187 0.000 1.733 123 C CB -0.744 26.849 27.740 -0.245 0.000 2.010 123 C HN 0.512 nan 8.230 nan 0.000 0.483 124 H N 0.417 119.409 119.070 -0.129 0.000 2.321 124 H HA -0.041 4.513 4.556 -0.003 0.000 0.300 124 H C 2.179 177.401 175.328 -0.177 0.000 1.087 124 H CA 2.114 58.069 56.048 -0.156 0.000 1.319 124 H CB -0.675 29.010 29.762 -0.129 0.000 1.379 124 H HN 0.502 nan 8.280 nan 0.000 0.501 125 I N 0.462 121.026 120.570 -0.010 0.000 2.118 125 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 125 I C 2.540 178.647 176.117 -0.017 0.000 1.070 125 I CA 1.217 62.498 61.300 -0.033 0.000 1.327 125 I CB -0.362 37.581 38.000 -0.096 0.000 1.034 125 I HN 0.104 nan 8.210 nan 0.000 0.405 126 L N 0.197 121.362 121.223 -0.098 0.000 2.093 126 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 126 L C 2.287 179.098 176.870 -0.099 0.000 1.085 126 L CA 1.018 55.797 54.840 -0.100 0.000 0.755 126 L CB -0.673 41.282 42.059 -0.174 0.000 0.904 126 L HN 0.335 nan 8.230 nan 0.000 0.435 127 N N 0.105 118.706 118.700 -0.165 0.000 2.223 127 N HA -0.141 4.597 4.740 -0.003 0.000 0.185 127 N C 1.893 177.163 175.510 -0.401 0.000 1.016 127 N CA 1.230 54.123 53.050 -0.262 0.000 0.863 127 N CB -0.093 38.223 38.487 -0.284 0.000 0.983 127 N HN 0.340 nan 8.380 nan 0.000 0.429 128 L N -0.949 120.018 121.223 -0.427 0.000 2.095 128 L HA -0.097 4.241 4.340 -0.003 0.000 0.204 128 L C 1.944 178.456 176.870 -0.596 0.000 1.080 128 L CA 0.844 55.286 54.840 -0.663 0.000 0.759 128 L CB -0.391 41.047 42.059 -1.036 0.000 0.914 128 L HN 0.095 nan 8.230 nan 0.000 0.439 129 Y N -0.117 119.930 120.300 -0.422 0.000 2.286 129 Y HA -0.066 4.482 4.550 -0.003 0.000 0.293 129 Y C 2.383 178.277 175.900 -0.010 0.000 1.124 129 Y CA 0.948 58.969 58.100 -0.133 0.000 1.178 129 Y CB 0.205 38.637 38.460 -0.047 0.000 1.010 129 Y HN 0.004 nan 8.280 nan 0.000 0.536 130 R N -0.117 120.442 120.500 0.099 0.000 2.365 130 R HA 0.208 4.546 4.340 -0.003 0.000 0.223 130 R C 0.250 176.593 176.300 0.071 0.000 0.899 130 R CA 0.110 56.261 56.100 0.085 0.000 1.059 130 R CB 0.016 30.347 30.300 0.052 0.000 1.086 130 R HN 0.305 nan 8.270 nan 0.000 0.522 131 R N -0.223 120.302 120.500 0.041 0.000 3.770 131 R HA -0.166 4.172 4.340 -0.003 0.000 0.305 131 R C 0.436 176.766 176.300 0.050 0.000 1.184 131 R CA 1.002 57.168 56.100 0.112 0.000 0.823 131 R CB -2.667 27.821 30.300 0.313 0.000 1.285 131 R HN 0.145 nan 8.270 nan 0.000 0.499 132 T N -0.351 114.180 114.554 -0.039 0.000 2.720 132 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 132 T C 1.788 176.479 174.700 -0.015 0.000 1.037 132 T CA 2.107 64.195 62.100 -0.020 0.000 1.144 132 T CB -0.147 68.687 68.868 -0.056 0.000 0.864 132 T HN 0.428 nan 8.240 nan 0.000 0.444 133 T N 0.589 115.064 114.554 -0.132 0.000 2.770 133 T HA -0.071 4.277 4.350 -0.003 0.000 0.263 133 T C 1.609 176.338 174.700 0.048 0.000 1.039 133 T CA 0.784 62.816 62.100 -0.112 0.000 1.142 133 T CB -0.256 68.438 68.868 -0.291 0.000 0.868 133 T HN 0.440 nan 8.240 nan 0.000 0.435 134 W N 1.322 122.659 121.300 0.063 0.000 2.402 134 W HA 0.203 4.861 4.660 -0.003 0.000 0.286 134 W C 1.963 178.510 176.519 0.045 0.000 1.221 134 W CA 0.030 57.404 57.345 0.048 0.000 1.257 134 W CB -1.188 28.292 29.460 0.035 0.000 1.120 134 W HN 0.292 nan 8.180 nan 0.000 0.551 135 L N -1.001 120.381 121.223 0.264 0.000 2.109 135 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 135 L C 2.712 179.669 176.870 0.145 0.000 1.086 135 L CA 1.386 56.329 54.840 0.171 0.000 0.760 135 L CB -1.027 41.114 42.059 0.137 0.000 0.910 135 L HN 0.063 nan 8.230 nan 0.000 0.437 136 H N 0.109 119.218 119.070 0.065 0.000 2.357 136 H HA -0.195 4.359 4.556 -0.003 0.000 0.301 136 H C 2.194 177.552 175.328 0.050 0.000 1.082 136 H CA 1.846 57.919 56.048 0.041 0.000 1.342 136 H CB 0.283 30.056 29.762 0.019 0.000 1.389 136 H HN 0.392 nan 8.280 nan 0.000 0.511 137 Q N 0.241 120.090 119.800 0.082 0.000 2.096 137 Q HA -0.132 4.206 4.340 -0.003 0.000 0.204 137 Q C 2.436 178.428 176.000 -0.012 0.000 0.982 137 Q CA 1.556 57.380 55.803 0.035 0.000 0.850 137 Q CB -0.099 28.735 28.738 0.159 0.000 0.901 137 Q HN 0.540 nan 8.270 nan 0.000 0.422 138 A N 0.353 123.192 122.820 0.032 0.000 1.902 138 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 138 A C 1.926 179.492 177.584 -0.029 0.000 1.181 138 A CA 1.243 53.286 52.037 0.010 0.000 0.623 138 A CB -0.623 18.400 19.000 0.038 0.000 0.818 138 A HN 0.439 nan 8.150 nan 0.000 0.443 139 L N -0.664 120.527 121.223 -0.053 0.000 2.156 139 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 139 L C 2.492 179.290 176.870 -0.121 0.000 1.095 139 L CA 1.233 56.029 54.840 -0.073 0.000 0.770 139 L CB -0.401 41.621 42.059 -0.061 0.000 0.914 139 L HN 0.244 nan 8.230 nan 0.000 0.439 140 R N -0.028 120.352 120.500 -0.200 0.000 2.096 140 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 140 R C 1.304 177.548 176.300 -0.092 0.000 1.127 140 R CA 1.242 57.233 56.100 -0.181 0.000 0.968 140 R CB -0.286 29.882 30.300 -0.220 0.000 0.861 140 R HN 0.497 nan 8.270 nan 0.000 0.440 141 E N -0.514 119.644 120.200 -0.070 0.000 2.368 141 E HA 0.117 4.465 4.350 -0.003 0.000 0.188 141 E C 0.345 176.924 176.600 -0.034 0.000 1.061 141 E CA 0.188 56.562 56.400 -0.044 0.000 0.933 141 E CB 0.359 30.038 29.700 -0.036 0.000 1.091 141 E HN 0.457 nan 8.360 nan 0.000 0.458 142 G N 1.703 110.481 108.800 -0.037 0.000 2.198 142 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.257 142 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.257 142 G C 0.226 175.114 174.900 -0.019 0.000 1.042 142 G CA 0.312 45.397 45.100 -0.026 0.000 0.791 142 G HN 0.251 nan 8.290 nan 0.000 0.502 143 T N 0.370 114.913 114.554 -0.019 0.000 2.779 143 T HA 0.416 4.764 4.350 -0.003 0.000 0.296 143 T C 0.664 175.360 174.700 -0.007 0.000 0.938 143 T CA -0.106 61.987 62.100 -0.011 0.000 1.119 143 T CB 1.385 70.248 68.868 -0.007 0.000 0.891 143 T HN 0.491 nan 8.240 nan 0.000 0.526 144 R N 2.765 123.262 120.500 -0.005 0.000 2.254 144 R HA 0.473 4.811 4.340 -0.003 0.000 0.318 144 R C -1.270 175.032 176.300 0.002 0.000 1.031 144 R CA -0.429 55.670 56.100 -0.002 0.000 0.905 144 R CB 0.516 30.814 30.300 -0.002 0.000 1.050 144 R HN 0.432 nan 8.270 nan 0.000 0.456 145 V N 5.384 125.302 119.914 0.005 0.000 2.304 145 V HA 0.141 4.259 4.120 -0.003 0.000 0.278 145 V C 0.444 176.544 176.094 0.009 0.000 1.018 145 V CA -0.500 61.805 62.300 0.009 0.000 0.814 145 V CB 1.116 32.948 31.823 0.015 0.000 1.021 145 V HN 0.839 nan 8.190 nan 0.000 0.440 146 Q N 2.671 122.476 119.800 0.007 0.000 2.530 146 Q HA 0.139 4.477 4.340 -0.003 0.000 0.198 146 Q C 1.279 177.284 176.000 0.008 0.000 0.956 146 Q CA 0.954 56.762 55.803 0.007 0.000 0.870 146 Q CB 0.831 29.572 28.738 0.005 0.000 1.050 146 Q HN 0.782 nan 8.270 nan 0.000 0.604 147 S N -0.290 115.415 115.700 0.007 0.000 2.624 147 S HA 0.192 4.660 4.470 -0.003 0.000 0.263 147 S C 1.455 176.062 174.600 0.010 0.000 1.287 147 S CA -0.190 58.014 58.200 0.008 0.000 0.990 147 S CB 1.020 64.224 63.200 0.006 0.000 0.950 147 S HN 0.113 nan 8.310 nan 0.000 0.561 148 V N 1.005 120.926 119.914 0.010 0.000 2.515 148 V HA -0.110 4.008 4.120 -0.003 0.000 0.250 148 V C 2.489 178.590 176.094 0.013 0.000 1.058 148 V CA 1.974 64.282 62.300 0.013 0.000 1.064 148 V CB -1.480 30.350 31.823 0.012 0.000 0.675 148 V HN 0.818 nan 8.190 nan 0.000 0.461 149 E N 1.203 121.409 120.200 0.010 0.000 2.085 149 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 149 E C 2.343 178.949 176.600 0.010 0.000 0.994 149 E CA 1.766 58.172 56.400 0.009 0.000 0.801 149 E CB -0.342 29.362 29.700 0.006 0.000 0.743 149 E HN 0.876 nan 8.360 nan 0.000 0.453 150 Q N -0.183 119.622 119.800 0.010 0.000 2.432 150 Q HA 0.058 4.396 4.340 -0.003 0.000 0.205 150 Q C 1.969 177.978 176.000 0.016 0.000 0.945 150 Q CA 0.528 56.337 55.803 0.010 0.000 0.924 150 Q CB -0.025 28.717 28.738 0.007 0.000 1.016 150 Q HN 0.290 nan 8.270 nan 0.000 0.503 151 I N 1.274 121.856 120.570 0.018 0.000 2.202 151 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 151 I C 2.418 178.553 176.117 0.029 0.000 1.091 151 I CA 1.171 62.486 61.300 0.025 0.000 1.368 151 I CB -0.190 37.825 38.000 0.025 0.000 1.058 151 I HN 0.163 nan 8.210 nan 0.000 0.410 152 R N 0.245 120.760 120.500 0.025 0.000 2.152 152 R HA -0.148 4.190 4.340 -0.003 0.000 0.232 152 R C 2.174 178.489 176.300 0.024 0.000 1.117 152 R CA 0.899 57.015 56.100 0.026 0.000 0.981 152 R CB -0.228 30.084 30.300 0.020 0.000 0.870 152 R HN 0.366 nan 8.270 nan 0.000 0.451 153 E N 0.584 120.795 120.200 0.018 0.000 2.051 153 E HA -0.088 4.260 4.350 -0.003 0.000 0.189 153 E C 1.934 178.542 176.600 0.013 0.000 0.979 153 E CA 0.755 57.161 56.400 0.011 0.000 0.803 153 E CB 0.022 29.725 29.700 0.005 0.000 0.761 153 E HN 0.088 nan 8.360 nan 0.000 0.451 154 V N 0.578 120.504 119.914 0.020 0.000 2.719 154 V HA -0.015 4.103 4.120 -0.003 0.000 0.252 154 V C 1.619 177.743 176.094 0.049 0.000 1.065 154 V CA 1.652 63.969 62.300 0.027 0.000 1.086 154 V CB -0.099 31.741 31.823 0.029 0.000 0.700 154 V HN 0.266 nan 8.190 nan 0.000 0.467 155 A N -0.500 122.354 122.820 0.056 0.000 2.507 155 A HA 0.364 4.682 4.320 -0.003 0.000 0.270 155 A C 1.043 178.672 177.584 0.074 0.000 1.318 155 A CA 0.488 52.574 52.037 0.081 0.000 0.924 155 A CB -0.307 18.740 19.000 0.079 0.000 1.061 155 A HN 0.431 nan 8.150 nan 0.000 0.516 156 S N -0.112 115.618 115.700 0.050 0.000 2.525 156 S HA 0.411 4.879 4.470 -0.003 0.000 0.285 156 S C 1.407 176.039 174.600 0.053 0.000 1.283 156 S CA 1.143 59.366 58.200 0.038 0.000 1.072 156 S CB 0.110 63.318 63.200 0.012 0.000 0.867 156 S HN 1.790 nan 8.310 nan 0.000 0.492 157 G N 2.940 111.778 108.800 0.064 0.000 2.218 157 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.216 157 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.216 157 G C 0.256 175.243 174.900 0.145 0.000 0.994 157 G CA -0.069 45.084 45.100 0.089 0.000 0.637 157 G HN 1.470 nan 8.290 nan 0.000 0.505 158 A N 0.348 123.252 122.820 0.140 0.000 2.520 158 A HA 0.762 5.080 4.320 -0.003 0.000 0.245 158 A C 0.734 178.411 177.584 0.155 0.000 1.072 158 A CA 1.464 53.595 52.037 0.157 0.000 0.761 158 A CB 0.360 19.437 19.000 0.129 0.000 1.004 158 A HN 2.121 nan 8.150 nan 0.000 0.499 159 A N 2.798 125.748 122.820 0.217 0.000 2.380 159 A HA 0.712 5.030 4.320 -0.003 0.000 0.315 159 A C 0.244 177.976 177.584 0.247 0.000 1.101 159 A CA -0.812 51.367 52.037 0.238 0.000 0.771 159 A CB 0.750 19.924 19.000 0.289 0.000 1.287 159 A HN 0.976 nan 8.150 nan 0.000 0.436 160 R N 1.706 122.298 120.500 0.154 0.000 2.442 160 R HA 0.343 4.681 4.340 -0.003 0.000 0.291 160 R C 0.064 176.375 176.300 0.018 0.000 1.069 160 R CA -0.144 55.998 56.100 0.071 0.000 1.022 160 R CB 0.161 30.484 30.300 0.039 0.000 0.976 160 R HN 0.744 nan 8.270 nan 0.000 0.443 161 I N 2.773 123.256 120.570 -0.144 0.000 2.400 161 I HA -0.079 4.089 4.170 -0.003 0.000 0.248 161 I C 1.209 177.058 176.117 -0.447 0.000 1.109 161 I CA 0.411 61.416 61.300 -0.491 0.000 1.425 161 I CB -0.111 37.474 38.000 -0.691 0.000 1.094 161 I HN 0.563 nan 8.210 nan 0.000 0.425 162 R N 1.411 121.765 120.500 -0.243 0.000 2.458 162 R HA 0.127 4.465 4.340 -0.003 0.000 0.303 162 R C 0.815 177.056 176.300 -0.099 0.000 1.013 162 R CA 1.173 57.176 56.100 -0.163 0.000 1.026 162 R CB 0.087 30.336 30.300 -0.086 0.000 0.948 162 R HN 0.477 nan 8.270 nan 0.000 0.417 163 G N 2.713 111.469 108.800 -0.074 0.000 2.213 163 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.226 163 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.226 163 G C -0.163 174.751 174.900 0.023 0.000 0.992 163 G CA -0.150 44.943 45.100 -0.011 0.000 0.632 163 G HN 0.605 nan 8.290 nan 0.000 0.511 164 E N 1.049 121.247 120.200 -0.003 0.000 2.373 164 E HA 0.440 4.788 4.350 -0.003 0.000 0.263 164 E C -0.289 176.464 176.600 0.255 0.000 1.073 164 E CA 0.307 56.781 56.400 0.123 0.000 0.894 164 E CB 0.878 30.669 29.700 0.152 0.000 1.008 164 E HN 0.168 nan 8.360 nan 0.000 0.420 165 T N 2.477 117.201 114.554 0.283 0.000 2.756 165 T HA 0.311 4.659 4.350 -0.003 0.000 0.290 165 T C -0.217 174.656 174.700 0.287 0.000 0.985 165 T CA -0.568 61.690 62.100 0.263 0.000 0.955 165 T CB 0.344 69.313 68.868 0.169 0.000 0.930 165 T HN 0.162 nan 8.240 nan 0.000 0.451 166 L N 4.018 125.379 121.223 0.230 0.000 2.264 166 L HA 0.705 5.043 4.340 -0.003 0.000 0.289 166 L C 0.410 177.319 176.870 0.065 0.000 1.044 166 L CA 0.033 54.884 54.840 0.019 0.000 0.807 166 L CB 0.582 42.398 42.059 -0.405 0.000 1.192 166 L HN 0.692 nan 8.230 nan 0.000 0.425 167 G N 6.469 115.319 108.800 0.085 0.000 2.335 167 G HA2 0.573 4.531 3.960 -0.003 0.000 0.316 167 G HA3 0.573 4.531 3.960 -0.003 0.000 0.316 167 G C -0.734 174.242 174.900 0.128 0.000 1.129 167 G CA -0.489 44.682 45.100 0.118 0.000 0.899 167 G HN 0.612 nan 8.290 nan 0.000 0.448 168 I N 2.650 123.332 120.570 0.187 0.000 2.362 168 I HA 0.314 4.482 4.170 -0.003 0.000 0.289 168 I C -0.257 176.023 176.117 0.273 0.000 0.994 168 I CA -0.622 60.815 61.300 0.227 0.000 1.158 168 I CB 2.032 40.161 38.000 0.214 0.000 1.315 168 I HN 0.243 nan 8.210 nan 0.000 0.451 169 I N 5.968 126.679 120.570 0.234 0.000 2.307 169 I HA 0.475 4.643 4.170 -0.003 0.000 0.287 169 I C 0.505 176.743 176.117 0.201 0.000 1.054 169 I CA -0.255 61.196 61.300 0.251 0.000 1.218 169 I CB 0.901 39.031 38.000 0.217 0.000 1.398 169 I HN 0.867 nan 8.210 nan 0.000 0.475 170 G N 5.605 114.515 108.800 0.183 0.000 3.251 170 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.680 170 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.680 170 G C -0.955 174.000 174.900 0.091 0.000 1.129 170 G CA -0.942 44.234 45.100 0.128 0.000 0.994 170 G HN 0.529 nan 8.290 nan 0.000 0.450 171 L N 3.634 124.860 121.223 0.006 0.000 2.783 171 L HA 0.622 4.960 4.340 -0.003 0.000 0.235 171 L C 1.295 178.084 176.870 -0.136 0.000 1.260 171 L CA 0.810 55.548 54.840 -0.169 0.000 1.184 171 L CB -0.108 41.612 42.059 -0.566 0.000 1.472 171 L HN 0.777 nan 8.230 nan 0.000 0.426 172 G N 0.121 108.883 108.800 -0.064 0.000 2.928 172 G HA2 0.121 4.079 3.960 -0.003 0.000 0.163 172 G HA3 0.121 4.079 3.960 -0.003 0.000 0.163 172 G C 0.940 175.799 174.900 -0.070 0.000 1.573 172 G CA -0.223 44.849 45.100 -0.047 0.000 1.084 172 G HN 0.403 nan 8.290 nan 0.000 0.569 173 R N -1.302 119.173 120.500 -0.043 0.000 2.062 173 R HA -0.020 4.318 4.340 -0.003 0.000 0.231 173 R C 2.649 178.903 176.300 -0.077 0.000 1.136 173 R CA 1.252 57.324 56.100 -0.047 0.000 0.948 173 R CB -0.822 29.467 30.300 -0.018 0.000 0.845 173 R HN 0.243 nan 8.270 nan 0.000 0.430 174 V N 0.309 120.177 119.914 -0.076 0.000 2.307 174 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 174 V C 2.397 178.294 176.094 -0.329 0.000 1.045 174 V CA 2.116 64.334 62.300 -0.138 0.000 1.024 174 V CB -1.012 30.783 31.823 -0.046 0.000 0.651 174 V HN 0.584 nan 8.190 nan 0.000 0.449 175 G N -1.369 107.213 108.800 -0.364 0.000 2.442 175 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.219 175 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.219 175 G C 1.548 176.278 174.900 -0.283 0.000 1.141 175 G CA 1.016 45.853 45.100 -0.439 0.000 0.763 175 G HN 0.520 nan 8.290 nan 0.000 0.554 176 Q N -0.272 119.399 119.800 -0.214 0.000 2.119 176 Q HA 0.094 4.432 4.340 -0.003 0.000 0.201 176 Q C 2.902 178.820 176.000 -0.137 0.000 0.972 176 Q CA 1.246 56.942 55.803 -0.178 0.000 0.847 176 Q CB -0.196 28.453 28.738 -0.149 0.000 0.903 176 Q HN 0.473 nan 8.270 nan 0.000 0.433 177 A N -0.546 122.193 122.820 -0.134 0.000 1.968 177 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 177 A C 2.144 179.670 177.584 -0.097 0.000 1.169 177 A CA 0.979 52.959 52.037 -0.096 0.000 0.638 177 A CB -0.388 18.564 19.000 -0.080 0.000 0.812 177 A HN 0.251 nan 8.150 nan 0.000 0.446 178 V N -0.052 119.762 119.914 -0.166 0.000 2.358 178 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 178 V C 3.055 179.095 176.094 -0.089 0.000 1.047 178 V CA 1.821 64.030 62.300 -0.151 0.000 1.035 178 V CB -1.185 30.468 31.823 -0.283 0.000 0.658 178 V HN 0.598 nan 8.190 nan 0.000 0.452 179 A N -0.075 122.686 122.820 -0.098 0.000 1.883 179 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 179 A C 2.217 179.801 177.584 0.000 0.000 1.186 179 A CA 1.965 53.976 52.037 -0.044 0.000 0.624 179 A CB -0.583 18.378 19.000 -0.065 0.000 0.822 179 A HN 0.504 nan 8.150 nan 0.000 0.444 180 L N -1.421 119.793 121.223 -0.014 0.000 2.046 180 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 180 L C 2.878 179.774 176.870 0.044 0.000 1.077 180 L CA 1.583 56.428 54.840 0.008 0.000 0.747 180 L CB -0.441 41.611 42.059 -0.012 0.000 0.896 180 L HN 0.333 nan 8.230 nan 0.000 0.432 181 R N -0.176 120.359 120.500 0.059 0.000 2.092 181 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 181 R C 2.431 178.904 176.300 0.288 0.000 1.119 181 R CA 1.212 57.397 56.100 0.143 0.000 0.970 181 R CB -0.439 29.944 30.300 0.138 0.000 0.864 181 R HN 0.335 nan 8.270 nan 0.000 0.440 182 A N 1.309 124.256 122.820 0.211 0.000 1.972 182 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 182 A C 1.780 179.592 177.584 0.379 0.000 1.169 182 A CA 1.214 53.433 52.037 0.304 0.000 0.635 182 A CB -0.232 18.790 19.000 0.037 0.000 0.810 182 A HN 0.181 nan 8.150 nan 0.000 0.446 183 K N -0.317 120.209 120.400 0.211 0.000 2.063 183 K HA -0.136 4.182 4.320 -0.003 0.000 0.208 183 K C 2.214 178.879 176.600 0.108 0.000 1.048 183 K CA 1.208 57.584 56.287 0.148 0.000 0.928 183 K CB -0.325 32.222 32.500 0.078 0.000 0.713 183 K HN 0.462 nan 8.250 nan 0.000 0.442 184 A N 0.361 123.214 122.820 0.055 0.000 2.015 184 A HA -0.103 4.215 4.320 -0.003 0.000 0.219 184 A C 1.685 179.134 177.584 -0.225 0.000 1.163 184 A CA 1.130 53.088 52.037 -0.132 0.000 0.646 184 A CB -0.495 18.343 19.000 -0.270 0.000 0.806 184 A HN 0.214 nan 8.150 nan 0.000 0.448 185 F N -1.171 118.798 119.950 0.032 0.000 2.664 185 F HA 0.318 4.843 4.527 -0.004 0.000 0.296 185 F C 1.900 177.617 175.800 -0.139 0.000 1.125 185 F CA 0.889 58.866 58.000 -0.040 0.000 1.444 185 F CB 0.226 39.228 39.000 0.003 0.000 1.114 185 F HN 0.363 nan 8.300 nan 0.000 0.576 186 G N -0.425 108.418 108.800 0.071 0.000 2.148 186 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.203 186 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.203 186 G C 0.082 174.962 174.900 -0.034 0.000 0.993 186 G CA -0.803 44.288 45.100 -0.015 0.000 0.661 186 G HN 0.095 nan 8.290 nan 0.000 0.518 187 F N 1.205 121.190 119.950 0.059 0.000 2.529 187 F HA 0.408 4.933 4.527 -0.003 0.000 0.365 187 F C 0.935 176.764 175.800 0.047 0.000 1.102 187 F CA -0.295 57.727 58.000 0.035 0.000 1.271 187 F CB 0.745 39.762 39.000 0.029 0.000 1.120 187 F HN 0.128 nan 8.300 nan 0.000 0.579 188 N N 2.722 121.580 118.700 0.265 0.000 2.406 188 N HA 0.276 5.014 4.740 -0.003 0.000 0.251 188 N C -1.439 174.184 175.510 0.188 0.000 1.069 188 N CA -0.141 53.016 53.050 0.177 0.000 0.947 188 N CB 0.583 39.145 38.487 0.124 0.000 1.111 188 N HN 0.258 nan 8.380 nan 0.000 0.497 189 V N 4.940 124.949 119.914 0.158 0.000 2.350 189 V HA 0.419 4.537 4.120 -0.003 0.000 0.276 189 V C -0.141 176.045 176.094 0.155 0.000 1.028 189 V CA -0.792 61.595 62.300 0.145 0.000 0.860 189 V CB 0.334 32.234 31.823 0.129 0.000 0.990 189 V HN 0.535 nan 8.190 nan 0.000 0.453 190 L N 3.867 125.183 121.223 0.155 0.000 2.341 190 L HA 0.975 5.313 4.340 -0.003 0.000 0.267 190 L C -0.685 176.330 176.870 0.241 0.000 1.009 190 L CA -0.723 54.206 54.840 0.149 0.000 0.819 190 L CB 1.691 43.782 42.059 0.054 0.000 1.323 190 L HN 0.527 nan 8.230 nan 0.000 0.425 191 F N -0.062 119.942 119.950 0.091 0.000 2.629 191 F HA 0.785 5.310 4.527 -0.003 0.000 0.316 191 F C -1.534 174.373 175.800 0.179 0.000 1.081 191 F CA -1.284 56.785 58.000 0.117 0.000 0.954 191 F CB 1.583 40.628 39.000 0.076 0.000 1.337 191 F HN 0.636 nan 8.300 nan 0.000 0.474 192 Y N 1.915 122.329 120.300 0.190 0.000 2.326 192 Y HA 0.582 5.130 4.550 -0.003 0.000 0.329 192 Y C -1.865 174.173 175.900 0.231 0.000 0.973 192 Y CA -1.096 57.057 58.100 0.087 0.000 1.162 192 Y CB 1.303 39.795 38.460 0.055 0.000 1.147 192 Y HN 0.811 nan 8.280 nan 0.000 0.456 193 D N 8.823 129.077 120.400 -0.243 0.000 2.319 193 D HA 0.257 4.895 4.640 -0.003 0.000 0.237 193 D C -2.429 173.694 176.300 -0.295 0.000 1.353 193 D CA -1.545 52.321 54.000 -0.223 0.000 0.992 193 D CB 2.238 43.128 40.800 0.150 0.000 1.368 193 D HN 0.398 nan 8.370 nan 0.000 0.564 194 P HA 0.015 nan 4.420 nan 0.000 0.242 194 P C 0.430 177.414 177.300 -0.527 0.000 1.197 194 P CA 0.400 63.182 63.100 -0.530 0.000 0.765 194 P CB 0.123 31.423 31.700 -0.667 0.000 0.936 195 Y N -0.895 119.370 120.300 -0.059 0.000 2.535 195 Y HA 0.241 4.790 4.550 -0.003 0.000 0.264 195 Y C 1.562 177.464 175.900 0.003 0.000 1.087 195 Y CA -0.414 57.676 58.100 -0.017 0.000 1.285 195 Y CB -0.338 38.117 38.460 -0.008 0.000 1.200 195 Y HN -0.243 nan 8.280 nan 0.000 0.514 196 L N 1.838 123.147 121.223 0.144 0.000 2.453 196 L HA 0.105 4.443 4.340 -0.003 0.000 0.272 196 L C 0.835 177.756 176.870 0.085 0.000 1.182 196 L CA -0.347 54.558 54.840 0.108 0.000 0.858 196 L CB 0.496 42.623 42.059 0.115 0.000 1.120 196 L HN 0.172 nan 8.230 nan 0.000 0.474 197 S N 0.872 116.615 115.700 0.070 0.000 2.614 197 S HA 0.114 4.582 4.470 -0.003 0.000 0.265 197 S C -0.246 174.392 174.600 0.063 0.000 1.303 197 S CA -1.049 57.184 58.200 0.055 0.000 1.000 197 S CB 1.123 64.349 63.200 0.044 0.000 0.935 197 S HN 0.541 nan 8.310 nan 0.000 0.551 198 D N 0.098 120.527 120.400 0.049 0.000 2.458 198 D HA 0.442 5.080 4.640 -0.003 0.000 0.243 198 D C 1.202 177.535 176.300 0.055 0.000 1.146 198 D CA 1.772 55.803 54.000 0.051 0.000 0.877 198 D CB 0.302 41.122 40.800 0.032 0.000 1.176 198 D HN 0.911 nan 8.370 nan 0.000 0.461 199 G N 3.214 112.057 108.800 0.071 0.000 2.705 199 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.193 199 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.193 199 G C 1.212 176.158 174.900 0.077 0.000 1.015 199 G CA 0.167 45.304 45.100 0.063 0.000 0.743 199 G HN 0.451 nan 8.290 nan 0.000 0.476 200 I N 2.975 123.605 120.570 0.099 0.000 2.286 200 I HA -0.115 4.053 4.170 -0.003 0.000 0.248 200 I C 2.874 179.064 176.117 0.121 0.000 1.115 200 I CA 2.261 63.607 61.300 0.078 0.000 1.392 200 I CB -1.120 36.906 38.000 0.043 0.000 1.065 200 I HN 0.616 nan 8.210 nan 0.000 0.418 201 E N 1.732 122.092 120.200 0.266 0.000 2.153 201 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 201 E C 1.965 178.662 176.600 0.162 0.000 0.988 201 E CA 0.987 57.584 56.400 0.328 0.000 0.811 201 E CB -0.420 29.469 29.700 0.315 0.000 0.746 201 E HN 0.453 nan 8.360 nan 0.000 0.466 202 R N 0.898 121.461 120.500 0.106 0.000 2.075 202 R HA 0.156 4.494 4.340 -0.003 0.000 0.226 202 R C 2.473 178.803 176.300 0.050 0.000 1.114 202 R CA 1.208 57.347 56.100 0.066 0.000 0.972 202 R CB -0.955 29.374 30.300 0.049 0.000 0.869 202 R HN 0.322 nan 8.270 nan 0.000 0.437 203 A N 1.424 124.271 122.820 0.044 0.000 1.933 203 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 203 A C 2.191 179.787 177.584 0.020 0.000 1.175 203 A CA 1.140 53.192 52.037 0.025 0.000 0.628 203 A CB -0.404 18.605 19.000 0.016 0.000 0.814 203 A HN 0.197 nan 8.150 nan 0.000 0.444 204 L N -1.452 119.786 121.223 0.024 0.000 2.529 204 L HA 0.266 4.604 4.340 -0.003 0.000 0.223 204 L C 1.374 178.266 176.870 0.037 0.000 1.113 204 L CA 0.395 55.243 54.840 0.013 0.000 0.861 204 L CB -0.236 41.810 42.059 -0.022 0.000 1.012 204 L HN 0.530 nan 8.230 nan 0.000 0.461 205 G N 1.591 110.425 108.800 0.057 0.000 2.326 205 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.286 205 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.286 205 G C -0.398 174.555 174.900 0.088 0.000 1.096 205 G CA -0.075 45.063 45.100 0.062 0.000 1.003 205 G HN 0.216 nan 8.290 nan 0.000 0.503 206 L N -1.016 120.290 121.223 0.138 0.000 2.370 206 L HA 0.549 4.887 4.340 -0.003 0.000 0.266 206 L C 0.588 177.566 176.870 0.180 0.000 1.002 206 L CA -1.129 53.827 54.840 0.195 0.000 0.818 206 L CB 1.772 44.017 42.059 0.310 0.000 1.325 206 L HN 0.196 nan 8.230 nan 0.000 0.418 207 Q N 1.927 121.794 119.800 0.113 0.000 2.327 207 Q HA 0.370 4.708 4.340 -0.003 0.000 0.254 207 Q C -0.629 175.291 176.000 -0.133 0.000 0.952 207 Q CA -0.072 55.735 55.803 0.007 0.000 0.884 207 Q CB 1.665 30.396 28.738 -0.011 0.000 1.224 207 Q HN 0.357 nan 8.270 nan 0.000 0.422 208 R N 1.380 121.720 120.500 -0.266 0.000 2.621 208 R HA 0.552 4.890 4.340 -0.003 0.000 0.292 208 R C -1.177 174.945 176.300 -0.297 0.000 0.969 208 R CA -0.591 55.159 56.100 -0.583 0.000 0.887 208 R CB 1.411 31.306 30.300 -0.674 0.000 1.180 208 R HN 0.518 nan 8.270 nan 0.000 0.450 209 V N 0.882 120.648 119.914 -0.246 0.000 2.815 209 V HA 0.481 4.599 4.120 -0.003 0.000 0.314 209 V C 0.547 176.653 176.094 0.021 0.000 1.064 209 V CA -0.374 61.882 62.300 -0.073 0.000 0.952 209 V CB 1.997 33.816 31.823 -0.007 0.000 1.020 209 V HN 0.933 nan 8.190 nan 0.000 0.439 210 S N 0.912 116.635 115.700 0.037 0.000 2.486 210 S HA 0.139 4.607 4.470 -0.003 0.000 0.220 210 S C 0.883 175.579 174.600 0.160 0.000 1.011 210 S CA 0.516 58.772 58.200 0.093 0.000 0.921 210 S CB -0.344 62.873 63.200 0.030 0.000 0.785 210 S HN 1.330 nan 8.310 nan 0.000 0.517 211 T N -0.819 113.721 114.554 -0.023 0.000 2.924 211 T HA 0.634 4.982 4.350 -0.003 0.000 0.291 211 T C 0.590 174.867 174.700 -0.705 0.000 1.045 211 T CA -0.853 61.099 62.100 -0.245 0.000 1.015 211 T CB 1.649 70.439 68.868 -0.130 0.000 1.103 211 T HN -0.024 nan 8.240 nan 0.000 0.496 212 L N 0.934 121.564 121.223 -0.989 0.000 2.083 212 L HA -0.003 4.336 4.340 -0.003 0.000 0.209 212 L C 2.682 179.344 176.870 -0.346 0.000 1.083 212 L CA 1.862 56.186 54.840 -0.861 0.000 0.752 212 L CB -0.864 40.913 42.059 -0.469 0.000 0.899 212 L HN 0.948 nan 8.230 nan 0.000 0.433 213 Q N -0.977 118.690 119.800 -0.221 0.000 2.119 213 Q HA -0.217 4.121 4.340 -0.003 0.000 0.201 213 Q C 1.687 177.650 176.000 -0.063 0.000 0.972 213 Q CA 1.718 57.451 55.803 -0.118 0.000 0.847 213 Q CB -0.058 28.622 28.738 -0.096 0.000 0.903 213 Q HN 0.579 nan 8.270 nan 0.000 0.433 214 D N 0.623 120.981 120.400 -0.070 0.000 2.144 214 D HA -0.167 4.471 4.640 -0.003 0.000 0.199 214 D C 1.942 178.342 176.300 0.166 0.000 0.984 214 D CA 0.792 54.827 54.000 0.058 0.000 0.834 214 D CB -0.082 40.744 40.800 0.043 0.000 0.955 214 D HN 0.277 nan 8.370 nan 0.000 0.465 215 L N 0.177 121.422 121.223 0.036 0.000 2.027 215 L HA -0.173 4.165 4.340 -0.003 0.000 0.206 215 L C 2.099 179.015 176.870 0.078 0.000 1.074 215 L CA 0.930 55.818 54.840 0.080 0.000 0.745 215 L CB -0.106 41.978 42.059 0.042 0.000 0.898 215 L HN -0.046 nan 8.230 nan 0.000 0.433 216 L N -0.973 120.261 121.223 0.018 0.000 2.083 216 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 216 L C 2.253 179.123 176.870 0.000 0.000 1.083 216 L CA 1.731 56.571 54.840 -0.001 0.000 0.752 216 L CB -1.218 40.817 42.059 -0.039 0.000 0.899 216 L HN 0.307 nan 8.230 nan 0.000 0.433 217 F N -0.605 119.257 119.950 -0.147 0.000 2.234 217 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 217 F C 2.297 177.920 175.800 -0.296 0.000 1.087 217 F CA 1.681 59.525 58.000 -0.259 0.000 1.340 217 F CB -0.098 38.675 39.000 -0.378 0.000 1.031 217 F HN 0.259 nan 8.300 nan 0.000 0.500 218 H N -1.884 117.178 119.070 -0.015 0.000 2.639 218 H HA 0.297 4.851 4.556 -0.003 0.000 0.267 218 H C 0.543 175.844 175.328 -0.045 0.000 0.958 218 H CA 0.345 56.356 56.048 -0.061 0.000 1.221 218 H CB 0.176 29.982 29.762 0.073 0.000 1.446 218 H HN -0.047 nan 8.280 nan 0.000 0.512 219 S N 1.211 116.961 115.700 0.083 0.000 2.513 219 S HA 0.016 4.484 4.470 -0.003 0.000 0.276 219 S C 0.313 174.945 174.600 0.054 0.000 1.254 219 S CA -0.563 57.692 58.200 0.090 0.000 1.053 219 S CB 1.115 64.373 63.200 0.095 0.000 0.958 219 S HN 0.308 nan 8.310 nan 0.000 0.491 220 D N 0.698 121.166 120.400 0.113 0.000 2.249 220 D HA 0.033 4.671 4.640 -0.003 0.000 0.205 220 D C 0.408 176.808 176.300 0.166 0.000 0.962 220 D CA 0.578 54.642 54.000 0.107 0.000 0.860 220 D CB 0.243 41.156 40.800 0.188 0.000 0.955 220 D HN 0.423 nan 8.370 nan 0.000 0.505 221 C N 1.378 120.828 119.300 0.251 0.000 2.446 221 C HA 0.491 4.949 4.460 -0.003 0.000 0.329 221 C C -0.760 174.319 174.990 0.148 0.000 1.166 221 C CA -0.561 58.629 59.018 0.287 0.000 1.341 221 C CB 0.402 28.438 27.740 0.494 0.000 1.970 221 C HN -0.119 nan 8.230 nan 0.000 0.452 222 V N 5.579 125.558 119.914 0.108 0.000 2.370 222 V HA 0.622 4.740 4.120 -0.003 0.000 0.283 222 V C 0.472 176.581 176.094 0.024 0.000 1.023 222 V CA 0.002 62.338 62.300 0.060 0.000 0.857 222 V CB 1.669 33.514 31.823 0.038 0.000 0.985 222 V HN 0.925 nan 8.190 nan 0.000 0.443 223 T N 6.113 120.675 114.554 0.014 0.000 2.841 223 T HA 0.697 5.045 4.350 -0.003 0.000 0.283 223 T C -0.897 173.707 174.700 -0.160 0.000 1.000 223 T CA -0.392 61.669 62.100 -0.065 0.000 0.977 223 T CB 0.906 69.786 68.868 0.020 0.000 0.979 223 T HN 0.441 nan 8.240 nan 0.000 0.446 224 L N 5.329 126.317 121.223 -0.391 0.000 2.296 224 L HA 0.541 4.879 4.340 -0.003 0.000 0.286 224 L C 0.263 176.731 176.870 -0.669 0.000 1.023 224 L CA -0.620 54.009 54.840 -0.353 0.000 0.812 224 L CB 0.975 42.906 42.059 -0.214 0.000 1.223 224 L HN 0.765 nan 8.230 nan 0.000 0.421 225 H N 1.822 120.896 119.070 0.007 0.000 2.885 225 H HA 0.155 4.709 4.556 -0.003 0.000 0.237 225 H C -0.573 174.755 175.328 0.000 0.000 1.229 225 H CA -0.447 55.598 56.048 -0.005 0.000 0.947 225 H CB 0.760 30.517 29.762 -0.008 0.000 2.223 225 H HN 0.614 nan 8.280 nan 0.000 0.628 226 C N -0.329 119.008 119.300 0.063 0.000 2.435 226 C HA 0.905 5.363 4.460 -0.003 0.000 0.333 226 C C 1.340 176.329 174.990 -0.002 0.000 1.202 226 C CA -0.964 58.083 59.018 0.048 0.000 1.830 226 C CB 0.928 28.714 27.740 0.077 0.000 2.326 226 C HN 0.486 nan 8.230 nan 0.000 0.507 227 G N 1.484 110.261 108.800 -0.038 0.000 2.483 227 G HA2 0.445 4.403 3.960 -0.003 0.000 0.248 227 G HA3 0.445 4.403 3.960 -0.003 0.000 0.248 227 G C -0.617 174.230 174.900 -0.088 0.000 1.248 227 G CA -0.429 44.608 45.100 -0.106 0.000 0.838 227 G HN 0.970 nan 8.290 nan 0.000 0.566 228 L N 2.777 123.941 121.223 -0.099 0.000 2.418 228 L HA 0.247 4.585 4.340 -0.003 0.000 0.274 228 L C 0.735 177.555 176.870 -0.083 0.000 1.135 228 L CA -0.261 54.550 54.840 -0.049 0.000 0.870 228 L CB -0.159 41.888 42.059 -0.020 0.000 1.154 228 L HN 0.799 nan 8.230 nan 0.000 0.462 229 N N 2.422 121.103 118.700 -0.031 0.000 3.379 229 N HA 0.252 4.990 4.740 -0.003 0.000 0.350 229 N C -0.077 175.392 175.510 -0.069 0.000 1.553 229 N CA -0.704 52.312 53.050 -0.057 0.000 0.712 229 N CB 0.498 38.960 38.487 -0.041 0.000 1.880 229 N HN 0.384 nan 8.380 nan 0.000 0.648 230 E N -0.051 120.031 120.200 -0.197 0.000 2.150 230 E HA -0.111 4.237 4.350 -0.003 0.000 0.193 230 E C 0.850 177.255 176.600 -0.325 0.000 0.985 230 E CA 1.305 57.495 56.400 -0.350 0.000 0.814 230 E CB -0.182 29.162 29.700 -0.594 0.000 0.752 230 E HN 0.500 nan 8.360 nan 0.000 0.466 231 H N -0.367 118.767 119.070 0.107 0.000 2.705 231 H HA 0.099 4.653 4.556 -0.003 0.000 0.269 231 H C 0.912 176.328 175.328 0.146 0.000 0.998 231 H CA 0.504 56.629 56.048 0.129 0.000 1.193 231 H CB 0.318 30.171 29.762 0.151 0.000 1.485 231 H HN 0.186 nan 8.280 nan 0.000 0.521 232 N N -0.128 118.706 118.700 0.223 0.000 2.177 232 N HA -0.102 4.636 4.740 -0.003 0.000 0.218 232 N C 0.327 175.941 175.510 0.174 0.000 1.182 232 N CA -0.303 52.866 53.050 0.197 0.000 0.882 232 N CB -0.556 38.044 38.487 0.187 0.000 1.052 232 N HN 0.271 nan 8.380 nan 0.000 0.519 233 H N 2.091 121.221 119.070 0.100 0.000 3.034 233 H HA -0.055 4.499 4.556 -0.003 0.000 0.324 233 H C -0.203 175.251 175.328 0.210 0.000 1.015 233 H CA 1.003 57.125 56.048 0.123 0.000 1.429 233 H CB 0.052 29.857 29.762 0.072 0.000 1.429 233 H HN 0.369 nan 8.280 nan 0.000 0.585 234 H N 3.125 121.856 119.070 -0.565 0.000 2.713 234 H HA -0.207 4.347 4.556 -0.003 0.000 0.311 234 H C 1.360 176.619 175.328 -0.115 0.000 1.175 234 H CA 0.364 56.188 56.048 -0.372 0.000 1.143 234 H CB -0.466 29.029 29.762 -0.445 0.000 1.434 234 H HN 0.554 nan 8.280 nan 0.000 0.418 235 L N 0.511 121.742 121.223 0.013 0.000 2.042 235 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 235 L C 1.185 178.074 176.870 0.031 0.000 1.076 235 L CA 1.733 56.607 54.840 0.056 0.000 0.749 235 L CB 0.112 42.214 42.059 0.072 0.000 0.893 235 L HN 0.266 nan 8.230 nan 0.000 0.432 236 I N 1.227 121.778 120.570 -0.031 0.000 2.313 236 I HA 0.211 4.379 4.170 -0.003 0.000 0.286 236 I C -0.215 175.861 176.117 -0.068 0.000 1.091 236 I CA -0.218 61.055 61.300 -0.045 0.000 1.216 236 I CB -0.890 37.069 38.000 -0.069 0.000 1.434 236 I HN 0.353 nan 8.210 nan 0.000 0.487 237 N N 3.570 122.274 118.700 0.006 0.000 3.061 237 N HA 0.311 5.049 4.740 -0.003 0.000 0.346 237 N C 0.501 176.047 175.510 0.061 0.000 1.392 237 N CA -0.689 52.387 53.050 0.044 0.000 0.762 237 N CB 0.618 39.181 38.487 0.128 0.000 1.367 237 N HN 0.118 nan 8.380 nan 0.000 0.607 238 D N -1.091 119.368 120.400 0.099 0.000 2.178 238 D HA -0.096 4.542 4.640 -0.003 0.000 0.202 238 D C 1.143 177.516 176.300 0.121 0.000 0.974 238 D CA 1.022 55.077 54.000 0.091 0.000 0.841 238 D CB -0.149 40.709 40.800 0.097 0.000 0.953 238 D HN 0.368 nan 8.370 nan 0.000 0.478 239 F N 1.794 121.750 119.950 0.010 0.000 2.118 239 F HA -0.158 4.367 4.527 -0.003 0.000 0.293 239 F C 2.588 178.387 175.800 -0.002 0.000 1.102 239 F CA 1.910 59.913 58.000 0.005 0.000 1.247 239 F CB -0.613 38.392 39.000 0.009 0.000 1.017 239 F HN -0.097 nan 8.300 nan 0.000 0.475 240 T N -2.131 112.415 114.554 -0.013 0.000 2.951 240 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 240 T C 2.040 176.664 174.700 -0.127 0.000 1.073 240 T CA 1.131 63.156 62.100 -0.125 0.000 1.134 240 T CB -1.097 67.780 68.868 0.016 0.000 0.884 240 T HN 0.121 nan 8.240 nan 0.000 0.479 241 V N 1.777 121.645 119.914 -0.077 0.000 2.392 241 V HA -0.145 3.973 4.120 -0.003 0.000 0.249 241 V C 2.754 178.789 176.094 -0.098 0.000 1.059 241 V CA 1.516 63.773 62.300 -0.071 0.000 1.051 241 V CB -0.511 31.286 31.823 -0.043 0.000 0.658 241 V HN 0.436 nan 8.190 nan 0.000 0.455 242 K N -0.053 120.267 120.400 -0.134 0.000 2.211 242 K HA -0.130 4.188 4.320 -0.003 0.000 0.203 242 K C 2.022 178.528 176.600 -0.157 0.000 1.050 242 K CA 1.107 57.310 56.287 -0.141 0.000 0.945 242 K CB -0.293 32.113 32.500 -0.158 0.000 0.732 242 K HN 0.595 nan 8.250 nan 0.000 0.451 243 Q N -0.175 119.502 119.800 -0.204 0.000 2.378 243 Q HA 0.090 4.428 4.340 -0.003 0.000 0.205 243 Q C 0.639 176.587 176.000 -0.087 0.000 0.954 243 Q CA 0.211 55.920 55.803 -0.156 0.000 0.901 243 Q CB 0.025 28.637 28.738 -0.209 0.000 0.981 243 Q HN 0.287 nan 8.270 nan 0.000 0.483 244 M N 1.098 120.641 119.600 -0.094 0.000 2.240 244 M HA 0.119 4.597 4.480 -0.003 0.000 0.333 244 M C 0.193 176.430 176.300 -0.105 0.000 1.110 244 M CA 0.140 55.389 55.300 -0.085 0.000 1.173 244 M CB 0.662 33.218 32.600 -0.073 0.000 1.458 244 M HN 0.014 nan 8.290 nan 0.000 0.458 245 R N 1.182 121.605 120.500 -0.129 0.000 2.738 245 R HA 0.069 4.407 4.340 -0.003 0.000 0.268 245 R C -0.202 176.014 176.300 -0.140 0.000 1.062 245 R CA -0.467 55.536 56.100 -0.161 0.000 1.158 245 R CB 0.189 30.376 30.300 -0.189 0.000 1.046 245 R HN 0.487 nan 8.270 nan 0.000 0.493 246 Q N 0.682 120.401 119.800 -0.135 0.000 2.263 246 Q HA 0.136 4.474 4.340 -0.003 0.000 0.270 246 Q C 0.443 176.351 176.000 -0.152 0.000 1.104 246 Q CA 1.314 57.043 55.803 -0.123 0.000 0.909 246 Q CB 0.274 28.951 28.738 -0.102 0.000 1.214 246 Q HN 0.841 nan 8.270 nan 0.000 0.400 247 G N 2.636 111.333 108.800 -0.171 0.000 2.171 247 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.238 247 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.238 247 G C 0.020 174.688 174.900 -0.387 0.000 1.039 247 G CA -0.135 44.818 45.100 -0.246 0.000 0.759 247 G HN 0.935 nan 8.290 nan 0.000 0.501 248 A N -0.567 122.076 122.820 -0.294 0.000 2.304 248 A HA 0.825 5.143 4.320 -0.003 0.000 0.271 248 A C -0.011 177.395 177.584 -0.297 0.000 1.091 248 A CA -0.292 51.569 52.037 -0.292 0.000 0.812 248 A CB 0.506 19.427 19.000 -0.132 0.000 1.056 248 A HN 0.629 nan 8.150 nan 0.000 0.489 249 F N -0.054 119.875 119.950 -0.035 0.000 2.397 249 F HA 0.563 5.088 4.527 -0.003 0.000 0.331 249 F C 0.048 175.837 175.800 -0.018 0.000 1.090 249 F CA -0.657 57.325 58.000 -0.030 0.000 1.065 249 F CB 1.549 40.520 39.000 -0.048 0.000 1.184 249 F HN 0.363 nan 8.300 nan 0.000 0.499 250 L N 3.196 124.532 121.223 0.189 0.000 2.356 250 L HA 0.743 5.082 4.340 -0.003 0.000 0.277 250 L C -1.310 175.555 176.870 -0.008 0.000 0.996 250 L CA -0.494 54.380 54.840 0.058 0.000 0.822 250 L CB 1.617 43.681 42.059 0.008 0.000 1.256 250 L HN 0.339 nan 8.230 nan 0.000 0.413 251 V N 4.981 124.863 119.914 -0.054 0.000 2.495 251 V HA 0.508 4.626 4.120 -0.003 0.000 0.298 251 V C -0.490 175.488 176.094 -0.194 0.000 1.031 251 V CA -0.663 61.556 62.300 -0.134 0.000 0.871 251 V CB 1.733 33.502 31.823 -0.090 0.000 0.988 251 V HN 0.837 nan 8.190 nan 0.000 0.432 252 N N 2.336 120.882 118.700 -0.255 0.000 2.577 252 N HA 0.267 5.005 4.740 -0.003 0.000 0.275 252 N C 0.141 175.476 175.510 -0.292 0.000 1.091 252 N CA 0.004 52.889 53.050 -0.274 0.000 0.843 252 N CB 1.668 40.003 38.487 -0.254 0.000 1.295 252 N HN 0.788 nan 8.380 nan 0.000 0.530 253 T N -0.189 114.214 114.554 -0.252 0.000 3.182 253 T HA 0.372 4.720 4.350 -0.003 0.000 0.277 253 T C 1.026 175.630 174.700 -0.159 0.000 1.013 253 T CA -0.095 61.899 62.100 -0.176 0.000 0.900 253 T CB 0.751 69.600 68.868 -0.033 0.000 1.098 253 T HN 0.340 nan 8.240 nan 0.000 0.543 254 A N 2.137 124.844 122.820 -0.188 0.000 2.250 254 A HA 0.661 4.979 4.320 -0.003 0.000 0.222 254 A C 0.829 178.338 177.584 -0.125 0.000 1.768 254 A CA 0.004 51.966 52.037 -0.125 0.000 0.660 254 A CB 0.361 19.292 19.000 -0.115 0.000 1.318 254 A HN 0.300 nan 8.150 nan 0.000 0.527 255 R N -1.571 118.862 120.500 -0.110 0.000 2.673 255 R HA 0.414 4.752 4.340 -0.003 0.000 0.281 255 R C 0.875 177.128 176.300 -0.078 0.000 0.991 255 R CA 0.161 56.219 56.100 -0.070 0.000 0.896 255 R CB 1.391 31.677 30.300 -0.023 0.000 1.201 255 R HN 0.479 nan 8.270 nan 0.000 0.457 256 G N 0.770 109.542 108.800 -0.046 0.000 2.422 256 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.218 256 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.218 256 G C 1.083 175.986 174.900 0.004 0.000 1.140 256 G CA 0.824 45.898 45.100 -0.043 0.000 0.775 256 G HN 0.637 nan 8.290 nan 0.000 0.545 257 G N 0.284 109.127 108.800 0.072 0.000 2.776 257 G HA2 0.100 4.058 3.960 -0.003 0.000 0.209 257 G HA3 0.100 4.058 3.960 -0.003 0.000 0.209 257 G C 1.444 176.396 174.900 0.087 0.000 1.145 257 G CA 0.036 45.236 45.100 0.166 0.000 0.791 257 G HN 0.436 nan 8.290 nan 0.000 0.530 258 L N -0.289 120.924 121.223 -0.017 0.000 2.416 258 L HA 0.203 4.541 4.340 -0.003 0.000 0.216 258 L C 0.235 177.014 176.870 -0.151 0.000 1.098 258 L CA 0.130 54.937 54.840 -0.055 0.000 0.840 258 L CB 0.419 42.453 42.059 -0.041 0.000 0.981 258 L HN -0.058 nan 8.230 nan 0.000 0.462 259 V N -0.284 119.503 119.914 -0.213 0.000 2.448 259 V HA 0.195 4.313 4.120 -0.003 0.000 0.295 259 V C -0.465 175.351 176.094 -0.463 0.000 1.025 259 V CA -0.949 61.189 62.300 -0.271 0.000 0.859 259 V CB 1.947 33.662 31.823 -0.180 0.000 0.988 259 V HN -0.025 nan 8.190 nan 0.000 0.431 260 D N 3.544 123.590 120.400 -0.590 0.000 2.342 260 D HA 0.075 4.713 4.640 -0.003 0.000 0.260 260 D C 1.082 177.261 176.300 -0.200 0.000 1.278 260 D CA 0.259 53.911 54.000 -0.581 0.000 0.910 260 D CB 1.116 41.719 40.800 -0.328 0.000 1.079 260 D HN 0.668 nan 8.370 nan 0.000 0.496 261 E N 2.629 122.765 120.200 -0.107 0.000 2.208 261 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 261 E C 1.518 178.128 176.600 0.017 0.000 0.988 261 E CA 0.661 57.052 56.400 -0.015 0.000 0.828 261 E CB 0.428 30.155 29.700 0.045 0.000 0.763 261 E HN 0.461 nan 8.360 nan 0.000 0.478 262 K N 0.520 120.938 120.400 0.030 0.000 2.057 262 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 262 K C 2.193 178.809 176.600 0.027 0.000 1.050 262 K CA 1.054 57.366 56.287 0.042 0.000 0.935 262 K CB -0.071 32.466 32.500 0.062 0.000 0.715 262 K HN 0.024 nan 8.250 nan 0.000 0.439 263 A N 1.318 124.145 122.820 0.012 0.000 1.930 263 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 263 A C 2.057 179.637 177.584 -0.006 0.000 1.175 263 A CA 1.011 53.050 52.037 0.004 0.000 0.627 263 A CB -0.429 18.569 19.000 -0.002 0.000 0.815 263 A HN 0.218 nan 8.150 nan 0.000 0.443 264 L N -0.149 121.064 121.223 -0.018 0.000 2.027 264 L HA -0.026 4.312 4.340 -0.003 0.000 0.206 264 L C 2.663 179.540 176.870 0.011 0.000 1.074 264 L CA 2.130 56.963 54.840 -0.013 0.000 0.745 264 L CB -0.956 41.088 42.059 -0.025 0.000 0.898 264 L HN 0.343 nan 8.230 nan 0.000 0.433 265 A N -0.830 122.005 122.820 0.025 0.000 1.865 265 A HA -0.330 3.988 4.320 -0.003 0.000 0.217 265 A C 2.294 179.894 177.584 0.027 0.000 1.191 265 A CA 2.034 54.094 52.037 0.039 0.000 0.623 265 A CB -0.929 18.101 19.000 0.050 0.000 0.826 265 A HN 0.589 nan 8.150 nan 0.000 0.444 266 Q N -0.245 119.567 119.800 0.020 0.000 2.112 266 Q HA -0.123 4.215 4.340 -0.003 0.000 0.206 266 Q C 2.024 178.026 176.000 0.003 0.000 0.987 266 Q CA 2.492 58.303 55.803 0.013 0.000 0.858 266 Q CB -0.608 28.138 28.738 0.014 0.000 0.905 266 Q HN 0.590 nan 8.270 nan 0.000 0.420 267 A N -0.253 122.566 122.820 -0.001 0.000 1.933 267 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 267 A C 2.090 179.667 177.584 -0.011 0.000 1.175 267 A CA 1.361 53.390 52.037 -0.012 0.000 0.628 267 A CB -0.642 18.347 19.000 -0.019 0.000 0.814 267 A HN 0.453 nan 8.150 nan 0.000 0.444 268 L N -0.900 120.325 121.223 0.003 0.000 2.109 268 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 268 L C 2.593 179.461 176.870 -0.003 0.000 1.086 268 L CA 1.736 56.581 54.840 0.009 0.000 0.760 268 L CB -0.283 41.798 42.059 0.037 0.000 0.910 268 L HN 0.415 nan 8.230 nan 0.000 0.437 269 K N 0.309 120.710 120.400 0.001 0.000 2.025 269 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 269 K C 1.937 178.527 176.600 -0.017 0.000 1.049 269 K CA 1.407 57.691 56.287 -0.006 0.000 0.933 269 K CB 0.074 32.576 32.500 0.003 0.000 0.714 269 K HN 0.288 nan 8.250 nan 0.000 0.438 270 E N -1.255 118.936 120.200 -0.016 0.000 2.150 270 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 270 E C 0.889 177.469 176.600 -0.033 0.000 0.985 270 E CA 0.845 57.232 56.400 -0.022 0.000 0.814 270 E CB 0.153 29.841 29.700 -0.020 0.000 0.752 270 E HN 0.640 nan 8.360 nan 0.000 0.466 271 G N 0.643 109.420 108.800 -0.038 0.000 2.168 271 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.197 271 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.197 271 G C 0.814 175.675 174.900 -0.065 0.000 0.997 271 G CA 0.230 45.298 45.100 -0.053 0.000 0.658 271 G HN 0.131 nan 8.290 nan 0.000 0.513 272 R N -0.474 119.992 120.500 -0.057 0.000 2.115 272 R HA 0.216 4.554 4.340 -0.003 0.000 0.230 272 R C 0.926 177.177 176.300 -0.082 0.000 1.111 272 R CA 0.972 57.031 56.100 -0.068 0.000 0.976 272 R CB 0.086 30.353 30.300 -0.055 0.000 0.870 272 R HN 0.476 nan 8.270 nan 0.000 0.445 273 I N 0.574 121.105 120.570 -0.065 0.000 2.355 273 I HA 0.144 4.312 4.170 -0.003 0.000 0.288 273 I C 1.242 177.325 176.117 -0.057 0.000 0.999 273 I CA -0.386 60.875 61.300 -0.065 0.000 1.163 273 I CB 1.828 39.815 38.000 -0.022 0.000 1.316 273 I HN -0.006 nan 8.210 nan 0.000 0.454 274 R N 4.322 124.742 120.500 -0.133 0.000 2.148 274 R HA 0.092 4.430 4.340 -0.003 0.000 0.227 274 R C 0.538 176.914 176.300 0.127 0.000 1.103 274 R CA 0.759 56.795 56.100 -0.107 0.000 0.983 274 R CB 0.296 30.386 30.300 -0.350 0.000 0.874 274 R HN 0.848 nan 8.270 nan 0.000 0.451 275 G N -1.578 107.400 108.800 0.297 0.000 2.616 275 G HA2 0.567 4.525 3.960 -0.003 0.000 0.294 275 G HA3 0.567 4.525 3.960 -0.003 0.000 0.294 275 G C -2.042 173.087 174.900 0.380 0.000 1.489 275 G CA -0.206 45.179 45.100 0.475 0.000 0.836 275 G HN 0.246 nan 8.290 nan 0.000 0.527 276 A N -0.403 122.577 122.820 0.266 0.000 2.449 276 A HA 1.008 5.326 4.320 -0.003 0.000 0.302 276 A C -0.234 177.359 177.584 0.014 0.000 1.048 276 A CA -0.053 52.049 52.037 0.108 0.000 0.708 276 A CB 1.821 20.854 19.000 0.055 0.000 1.274 276 A HN 2.372 nan 8.150 nan 0.000 0.410 277 A N 2.149 124.886 122.820 -0.138 0.000 2.311 277 A HA 0.709 5.027 4.320 -0.003 0.000 0.306 277 A C -1.036 176.240 177.584 -0.513 0.000 1.189 277 A CA -0.272 51.554 52.037 -0.352 0.000 0.791 277 A CB 0.315 19.056 19.000 -0.432 0.000 1.172 277 A HN 0.806 nan 8.150 nan 0.000 0.481 278 L N 2.062 122.983 121.223 -0.503 0.000 2.362 278 L HA 0.443 4.781 4.340 -0.003 0.000 0.275 278 L C 0.368 176.917 176.870 -0.534 0.000 0.998 278 L CA -0.440 54.067 54.840 -0.555 0.000 0.820 278 L CB 2.162 43.858 42.059 -0.605 0.000 1.270 278 L HN 0.858 nan 8.230 nan 0.000 0.415 279 D N 1.042 121.160 120.400 -0.470 0.000 2.422 279 D HA 0.073 4.711 4.640 -0.003 0.000 0.218 279 D C 0.014 176.095 176.300 -0.365 0.000 1.047 279 D CA 0.352 54.203 54.000 -0.249 0.000 0.885 279 D CB 0.889 41.634 40.800 -0.093 0.000 1.035 279 D HN 0.214 nan 8.370 nan 0.000 0.502 280 V N -0.599 118.976 119.914 -0.565 0.000 2.715 280 V HA 0.750 4.868 4.120 -0.003 0.000 0.310 280 V C -0.948 174.738 176.094 -0.680 0.000 1.054 280 V CA -0.814 61.211 62.300 -0.458 0.000 0.928 280 V CB 1.580 33.197 31.823 -0.344 0.000 1.007 280 V HN 0.057 nan 8.190 nan 0.000 0.437 281 H N 0.342 119.383 119.070 -0.049 0.000 2.928 281 H HA 0.487 5.041 4.556 -0.003 0.000 0.371 281 H C 0.475 175.835 175.328 0.054 0.000 1.186 281 H CA -0.562 55.467 56.048 -0.032 0.000 1.134 281 H CB 1.957 31.706 29.762 -0.021 0.000 1.824 281 H HN 0.688 nan 8.280 nan 0.000 0.554 282 E N 0.535 120.845 120.200 0.183 0.000 2.058 282 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 282 E C 0.098 176.802 176.600 0.174 0.000 0.997 282 E CA 1.344 57.842 56.400 0.164 0.000 0.801 282 E CB 0.213 30.008 29.700 0.159 0.000 0.746 282 E HN 0.234 nan 8.360 nan 0.000 0.450 283 S N 0.273 116.083 115.700 0.184 0.000 2.640 283 S HA 0.206 4.674 4.470 -0.003 0.000 0.320 283 S C -1.132 173.569 174.600 0.168 0.000 1.097 283 S CA -0.618 57.672 58.200 0.149 0.000 1.092 283 S CB 0.815 64.079 63.200 0.107 0.000 0.988 283 S HN 0.029 nan 8.310 nan 0.000 0.470 284 E N 3.618 123.918 120.200 0.168 0.000 2.195 284 E HA 0.501 4.849 4.350 -0.003 0.000 0.271 284 E C -2.228 174.438 176.600 0.110 0.000 0.923 284 E CA -1.987 54.521 56.400 0.181 0.000 0.790 284 E CB 0.914 30.769 29.700 0.259 0.000 1.155 284 E HN 0.484 nan 8.360 nan 0.000 0.402 285 P HA 0.076 nan 4.420 nan 0.000 0.271 285 P C -1.081 176.262 177.300 0.072 0.000 1.218 285 P CA -0.340 62.821 63.100 0.102 0.000 0.780 285 P CB 0.316 32.050 31.700 0.056 0.000 0.901 286 F N 1.309 121.195 119.950 -0.107 0.000 2.384 286 F HA 0.484 5.009 4.527 -0.003 0.000 0.338 286 F C 0.261 175.917 175.800 -0.239 0.000 1.103 286 F CA 0.061 57.881 58.000 -0.300 0.000 1.157 286 F CB 1.041 39.585 39.000 -0.761 0.000 1.167 286 F HN 0.263 nan 8.300 nan 0.000 0.529 287 S N 4.406 119.311 115.700 -1.326 0.000 2.549 287 S HA 0.414 4.882 4.470 -0.003 0.000 0.280 287 S C 0.074 173.845 174.600 -1.382 0.000 1.109 287 S CA -0.639 56.928 58.200 -1.056 0.000 0.905 287 S CB 0.703 63.648 63.200 -0.425 0.000 1.081 287 S HN 0.586 nan 8.310 nan 0.000 0.477 288 F N 2.148 121.689 119.950 -0.682 0.000 2.771 288 F HA 0.132 4.657 4.527 -0.003 0.000 0.299 288 F C 2.123 177.810 175.800 -0.188 0.000 1.177 288 F CA 0.452 58.267 58.000 -0.308 0.000 1.450 288 F CB 0.301 39.271 39.000 -0.051 0.000 1.114 288 F HN 0.472 nan 8.300 nan 0.000 0.587 289 S N -1.771 113.873 115.700 -0.094 0.000 2.514 289 S HA 0.039 4.507 4.470 -0.003 0.000 0.223 289 S C 0.595 175.144 174.600 -0.085 0.000 1.046 289 S CA -0.228 57.942 58.200 -0.050 0.000 0.914 289 S CB 0.155 63.334 63.200 -0.036 0.000 0.807 289 S HN 0.224 nan 8.310 nan 0.000 0.497 290 Q N 1.123 120.823 119.800 -0.168 0.000 2.293 290 Q HA 0.575 4.913 4.340 -0.003 0.000 0.261 290 Q C 0.036 175.963 176.000 -0.122 0.000 0.960 290 Q CA 0.336 56.062 55.803 -0.129 0.000 0.882 290 Q CB 1.035 29.694 28.738 -0.133 0.000 1.275 290 Q HN 0.303 nan 8.270 nan 0.000 0.445 291 G N 3.702 112.477 108.800 -0.041 0.000 2.566 291 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.599 291 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.599 291 G C -2.171 172.750 174.900 0.034 0.000 1.292 291 G CA -0.456 44.648 45.100 0.007 0.000 0.922 291 G HN 0.530 nan 8.290 nan 0.000 0.514 292 P HA 0.096 nan 4.420 nan 0.000 0.221 292 P C 1.774 179.122 177.300 0.080 0.000 1.150 292 P CA 0.749 63.888 63.100 0.066 0.000 0.800 292 P CB 0.063 31.805 31.700 0.070 0.000 0.787 293 L N -0.770 120.521 121.223 0.114 0.000 2.660 293 L HA 0.065 4.403 4.340 -0.003 0.000 0.238 293 L C 1.024 177.987 176.870 0.154 0.000 1.161 293 L CA -0.082 54.849 54.840 0.152 0.000 0.937 293 L CB -0.704 41.494 42.059 0.230 0.000 1.122 293 L HN -0.116 nan 8.230 nan 0.000 0.435 294 K N 2.116 122.573 120.400 0.095 0.000 2.166 294 K HA -0.132 4.186 4.320 -0.003 0.000 0.258 294 K C -0.317 176.351 176.600 0.114 0.000 1.207 294 K CA 0.324 56.660 56.287 0.083 0.000 1.227 294 K CB -0.373 32.154 32.500 0.045 0.000 0.872 294 K HN 0.182 nan 8.250 nan 0.000 0.426 295 D N 1.295 121.806 120.400 0.184 0.000 2.904 295 D HA -0.209 4.429 4.640 -0.003 0.000 0.231 295 D C -0.688 175.687 176.300 0.126 0.000 1.185 295 D CA 1.007 55.111 54.000 0.175 0.000 0.783 295 D CB -0.497 40.367 40.800 0.106 0.000 0.961 295 D HN 0.598 nan 8.370 nan 0.000 0.409 296 A N 1.937 124.848 122.820 0.152 0.000 2.327 296 A HA 0.587 4.905 4.320 -0.003 0.000 0.283 296 A C -1.647 175.996 177.584 0.098 0.000 1.127 296 A CA -1.007 51.093 52.037 0.105 0.000 0.810 296 A CB 0.737 19.800 19.000 0.106 0.000 1.066 296 A HN 0.086 nan 8.150 nan 0.000 0.492 297 P HA 0.110 nan 4.420 nan 0.000 0.272 297 P C -0.587 176.700 177.300 -0.022 0.000 1.240 297 P CA -0.163 62.923 63.100 -0.023 0.000 0.791 297 P CB 0.023 31.684 31.700 -0.066 0.000 0.978 298 N N -1.800 116.806 118.700 -0.157 0.000 2.688 298 N HA -0.202 4.536 4.740 -0.003 0.000 0.258 298 N C -0.664 175.035 175.510 0.315 0.000 1.016 298 N CA 0.196 53.129 53.050 -0.194 0.000 0.747 298 N CB -1.516 36.818 38.487 -0.255 0.000 0.895 298 N HN 0.300 nan 8.380 nan 0.000 0.543 299 L N 0.836 122.316 121.223 0.429 0.000 2.381 299 L HA 0.664 5.002 4.340 -0.003 0.000 0.274 299 L C -0.880 176.298 176.870 0.514 0.000 0.988 299 L CA -0.705 54.393 54.840 0.430 0.000 0.824 299 L CB 1.452 43.722 42.059 0.353 0.000 1.263 299 L HN 0.178 nan 8.230 nan 0.000 0.410 300 I N 4.328 125.081 120.570 0.305 0.000 2.406 300 I HA 0.447 4.615 4.170 -0.003 0.000 0.290 300 I C -0.952 175.225 176.117 0.099 0.000 0.999 300 I CA -0.394 61.017 61.300 0.185 0.000 1.124 300 I CB 1.562 39.525 38.000 -0.061 0.000 1.289 300 I HN 0.515 nan 8.210 nan 0.000 0.441 301 C N 3.711 123.143 119.300 0.220 0.000 2.498 301 C HA 0.744 5.202 4.460 -0.003 0.000 0.316 301 C C 0.320 175.412 174.990 0.171 0.000 1.209 301 C CA -0.499 58.563 59.018 0.074 0.000 1.518 301 C CB 1.639 29.245 27.740 -0.222 0.000 2.147 301 C HN 0.818 nan 8.230 nan 0.000 0.483 302 T N 0.086 114.722 114.554 0.136 0.000 2.887 302 T HA 0.658 5.006 4.350 -0.003 0.000 0.288 302 T C -3.023 171.787 174.700 0.183 0.000 1.021 302 T CA -1.849 60.354 62.100 0.172 0.000 1.000 302 T CB 1.839 70.820 68.868 0.188 0.000 1.034 302 T HN 0.433 nan 8.240 nan 0.000 0.467 303 P HA 0.272 nan 4.420 nan 0.000 0.226 303 P C -0.118 177.353 177.300 0.285 0.000 1.832 303 P CA -0.093 63.147 63.100 0.234 0.000 1.092 303 P CB -1.005 30.809 31.700 0.190 0.000 1.873 304 H N 2.117 121.287 119.070 0.166 0.000 2.713 304 H HA -0.216 4.338 4.556 -0.003 0.000 0.311 304 H C 0.128 175.590 175.328 0.223 0.000 1.175 304 H CA 0.523 56.677 56.048 0.178 0.000 1.143 304 H CB -1.070 28.801 29.762 0.181 0.000 1.434 304 H HN 0.463 nan 8.280 nan 0.000 0.418 305 A N -0.113 122.813 122.820 0.176 0.000 2.606 305 A HA 0.667 4.985 4.320 -0.003 0.000 0.290 305 A C 1.824 179.334 177.584 -0.124 0.000 1.174 305 A CA 0.409 52.407 52.037 -0.065 0.000 0.958 305 A CB 0.040 18.993 19.000 -0.079 0.000 1.194 305 A HN 0.594 nan 8.150 nan 0.000 0.526 306 A N 0.273 123.110 122.820 0.028 0.000 1.968 306 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 306 A C 1.899 179.522 177.584 0.064 0.000 1.169 306 A CA 1.273 53.331 52.037 0.035 0.000 0.638 306 A CB -0.745 18.305 19.000 0.083 0.000 0.812 306 A HN 1.019 nan 8.150 nan 0.000 0.446 307 W N -1.667 119.687 121.300 0.090 0.000 2.518 307 W HA 0.042 4.700 4.660 -0.002 0.000 0.273 307 W C 0.464 177.043 176.519 0.101 0.000 1.247 307 W CA 0.106 57.505 57.345 0.090 0.000 1.288 307 W CB -1.047 28.482 29.460 0.115 0.000 1.107 307 W HN 0.299 nan 8.180 nan 0.000 0.586 308 Y N 4.258 124.029 120.300 -0.882 0.000 2.526 308 Y HA 0.279 4.827 4.550 -0.003 0.000 0.330 308 Y C 0.307 175.980 175.900 -0.377 0.000 1.156 308 Y CA 0.608 58.110 58.100 -0.997 0.000 1.419 308 Y CB 0.601 38.348 38.460 -1.188 0.000 1.250 308 Y HN 0.041 nan 8.280 nan 0.000 0.540 309 S N 2.965 117.972 115.700 -1.154 0.000 2.543 309 S HA 0.183 4.651 4.470 -0.003 0.000 0.274 309 S C 0.256 174.298 174.600 -0.931 0.000 1.149 309 S CA -0.675 56.936 58.200 -0.982 0.000 0.866 309 S CB 1.385 64.353 63.200 -0.386 0.000 1.111 309 S HN 0.826 nan 8.310 nan 0.000 0.457 310 E N 0.796 120.612 120.200 -0.641 0.000 2.097 310 E HA -0.266 4.082 4.350 -0.003 0.000 0.196 310 E C 1.531 178.050 176.600 -0.136 0.000 1.000 310 E CA 2.074 58.308 56.400 -0.277 0.000 0.804 310 E CB -0.160 29.480 29.700 -0.101 0.000 0.740 310 E HN 0.713 nan 8.360 nan 0.000 0.454 311 Q N 0.047 119.771 119.800 -0.127 0.000 2.050 311 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 311 Q C 2.053 178.040 176.000 -0.022 0.000 0.980 311 Q CA 1.798 57.568 55.803 -0.056 0.000 0.840 311 Q CB -0.301 28.405 28.738 -0.053 0.000 0.898 311 Q HN 0.356 nan 8.270 nan 0.000 0.424 312 A N -0.076 122.721 122.820 -0.038 0.000 1.902 312 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 312 A C 2.241 179.920 177.584 0.157 0.000 1.181 312 A CA 1.732 53.804 52.037 0.059 0.000 0.623 312 A CB -0.931 18.119 19.000 0.084 0.000 0.818 312 A HN 0.325 nan 8.150 nan 0.000 0.443 313 S N -0.496 115.305 115.700 0.168 0.000 2.368 313 S HA -0.114 4.354 4.470 -0.003 0.000 0.225 313 S C 1.879 176.601 174.600 0.204 0.000 1.030 313 S CA 1.488 59.885 58.200 0.329 0.000 0.999 313 S CB -0.478 62.939 63.200 0.361 0.000 0.844 313 S HN 0.487 nan 8.310 nan 0.000 0.459 314 I N 1.064 121.704 120.570 0.117 0.000 2.252 314 I HA -0.115 4.053 4.170 -0.003 0.000 0.245 314 I C 2.626 178.785 176.117 0.070 0.000 1.102 314 I CA 1.347 62.699 61.300 0.085 0.000 1.385 314 I CB -0.368 37.663 38.000 0.052 0.000 1.064 314 I HN 0.424 nan 8.210 nan 0.000 0.414 315 E N 1.453 121.690 120.200 0.062 0.000 2.058 315 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 315 E C 2.372 179.001 176.600 0.048 0.000 0.997 315 E CA 2.022 58.449 56.400 0.046 0.000 0.801 315 E CB -0.090 29.634 29.700 0.041 0.000 0.746 315 E HN 0.520 nan 8.360 nan 0.000 0.450 316 M N -0.883 118.758 119.600 0.068 0.000 2.254 316 M HA -0.021 4.457 4.480 -0.003 0.000 0.265 316 M C 2.076 178.394 176.300 0.031 0.000 1.066 316 M CA 1.254 56.581 55.300 0.046 0.000 1.123 316 M CB -0.199 32.430 32.600 0.049 0.000 1.388 316 M HN -0.112 nan 8.290 nan 0.000 0.425 317 R N 0.954 121.491 120.500 0.061 0.000 2.090 317 R HA -0.023 4.315 4.340 -0.003 0.000 0.228 317 R C 2.061 178.376 176.300 0.026 0.000 1.110 317 R CA 1.750 57.880 56.100 0.049 0.000 0.973 317 R CB -0.213 30.145 30.300 0.096 0.000 0.869 317 R HN 0.584 nan 8.270 nan 0.000 0.440 318 E N 0.175 120.393 120.200 0.030 0.000 2.072 318 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 318 E C 1.828 178.431 176.600 0.006 0.000 0.985 318 E CA 0.983 57.394 56.400 0.018 0.000 0.801 318 E CB 0.096 29.808 29.700 0.021 0.000 0.750 318 E HN 0.175 nan 8.360 nan 0.000 0.452 319 E N 1.073 121.275 120.200 0.004 0.000 2.051 319 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 319 E C 1.860 178.448 176.600 -0.021 0.000 0.991 319 E CA 1.403 57.799 56.400 -0.007 0.000 0.799 319 E CB -0.225 29.472 29.700 -0.005 0.000 0.748 319 E HN 0.225 nan 8.360 nan 0.000 0.449 320 A N 0.855 123.657 122.820 -0.029 0.000 1.883 320 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 320 A C 2.464 180.023 177.584 -0.042 0.000 1.186 320 A CA 2.367 54.374 52.037 -0.051 0.000 0.624 320 A CB -1.158 17.795 19.000 -0.079 0.000 0.822 320 A HN 0.400 nan 8.150 nan 0.000 0.444 321 A N -0.699 122.106 122.820 -0.025 0.000 1.933 321 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 321 A C 2.243 179.819 177.584 -0.014 0.000 1.175 321 A CA 1.584 53.612 52.037 -0.015 0.000 0.628 321 A CB -0.424 18.576 19.000 -0.000 0.000 0.814 321 A HN 0.541 nan 8.150 nan 0.000 0.444 322 R N -1.056 119.436 120.500 -0.014 0.000 2.115 322 R HA -0.102 4.236 4.340 -0.003 0.000 0.226 322 R C 2.165 178.452 176.300 -0.021 0.000 1.100 322 R CA 1.367 57.459 56.100 -0.014 0.000 0.980 322 R CB -0.124 30.170 30.300 -0.011 0.000 0.875 322 R HN 0.622 nan 8.270 nan 0.000 0.445 323 E N 0.698 120.880 120.200 -0.029 0.000 2.106 323 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 323 E C 1.678 178.255 176.600 -0.038 0.000 0.984 323 E CA 0.972 57.350 56.400 -0.037 0.000 0.806 323 E CB 0.032 29.703 29.700 -0.049 0.000 0.750 323 E HN 0.118 nan 8.360 nan 0.000 0.458 324 I N 0.599 121.148 120.570 -0.036 0.000 2.179 324 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 324 I C 2.542 178.646 176.117 -0.022 0.000 1.088 324 I CA 1.393 62.673 61.300 -0.032 0.000 1.357 324 I CB -0.946 37.038 38.000 -0.027 0.000 1.051 324 I HN 0.223 nan 8.210 nan 0.000 0.409 325 R N 0.849 121.339 120.500 -0.017 0.000 2.081 325 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 325 R C 2.454 178.745 176.300 -0.014 0.000 1.131 325 R CA 1.323 57.416 56.100 -0.012 0.000 0.960 325 R CB -0.064 30.231 30.300 -0.008 0.000 0.856 325 R HN 0.293 nan 8.270 nan 0.000 0.436 326 R N -0.388 120.101 120.500 -0.018 0.000 2.120 326 R HA -0.094 4.244 4.340 -0.003 0.000 0.234 326 R C 2.238 178.525 176.300 -0.021 0.000 1.123 326 R CA 1.267 57.356 56.100 -0.019 0.000 0.975 326 R CB -0.237 30.049 30.300 -0.023 0.000 0.866 326 R HN 0.247 nan 8.270 nan 0.000 0.446 327 A N 1.096 123.901 122.820 -0.025 0.000 1.898 327 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 327 A C 2.106 179.678 177.584 -0.020 0.000 1.181 327 A CA 1.078 53.099 52.037 -0.027 0.000 0.620 327 A CB -0.306 18.674 19.000 -0.034 0.000 0.819 327 A HN 0.154 nan 8.150 nan 0.000 0.442 328 I N 0.084 120.644 120.570 -0.016 0.000 2.286 328 I HA -0.176 3.992 4.170 -0.003 0.000 0.245 328 I C 2.799 178.910 176.117 -0.009 0.000 1.104 328 I CA 1.751 63.045 61.300 -0.011 0.000 1.397 328 I CB -0.494 37.502 38.000 -0.008 0.000 1.072 328 I HN 0.525 nan 8.210 nan 0.000 0.417 329 T N -1.379 113.170 114.554 -0.009 0.000 2.852 329 T HA 0.136 4.484 4.350 -0.003 0.000 0.256 329 T C 1.322 176.016 174.700 -0.009 0.000 1.038 329 T CA 0.633 62.729 62.100 -0.008 0.000 1.141 329 T CB -0.810 68.054 68.868 -0.007 0.000 0.869 329 T HN 0.325 nan 8.240 nan 0.000 0.439 330 G N 1.433 110.226 108.800 -0.012 0.000 2.714 330 G HA2 0.577 4.535 3.960 -0.003 0.000 0.197 330 G HA3 0.577 4.535 3.960 -0.003 0.000 0.197 330 G C -0.561 174.331 174.900 -0.014 0.000 1.449 330 G CA -0.948 44.145 45.100 -0.012 0.000 1.065 330 G HN 0.261 nan 8.290 nan 0.000 0.575 331 R N -0.143 120.348 120.500 -0.015 0.000 2.514 331 R HA 0.389 4.727 4.340 -0.003 0.000 0.301 331 R C -0.692 175.596 176.300 -0.021 0.000 0.962 331 R CA -0.744 55.346 56.100 -0.016 0.000 0.882 331 R CB 1.699 31.990 30.300 -0.015 0.000 1.143 331 R HN 0.242 nan 8.270 nan 0.000 0.452 332 I N 4.859 125.417 120.570 -0.021 0.000 2.365 332 I HA 0.203 4.371 4.170 -0.003 0.000 0.291 332 I C -1.240 174.862 176.117 -0.024 0.000 1.004 332 I CA -2.242 59.042 61.300 -0.026 0.000 1.311 332 I CB 1.031 39.016 38.000 -0.027 0.000 1.401 332 I HN 0.344 nan 8.210 nan 0.000 0.491 333 P HA 0.240 nan 4.420 nan 0.000 0.259 333 P C 0.157 177.438 177.300 -0.033 0.000 1.530 333 P CA -0.005 63.074 63.100 -0.034 0.000 1.022 333 P CB 0.477 32.154 31.700 -0.039 0.000 1.514 334 D N -0.001 120.383 120.400 -0.027 0.000 2.085 334 D HA -0.108 4.530 4.640 -0.003 0.000 0.199 334 D C 1.889 178.174 176.300 -0.025 0.000 0.981 334 D CA 1.398 55.384 54.000 -0.024 0.000 0.834 334 D CB -0.560 40.228 40.800 -0.019 0.000 0.992 334 D HN -0.004 nan 8.370 nan 0.000 0.457 335 S N 0.057 115.743 115.700 -0.023 0.000 2.442 335 S HA -0.016 4.452 4.470 -0.003 0.000 0.236 335 S C 0.876 175.460 174.600 -0.027 0.000 1.007 335 S CA 0.197 58.384 58.200 -0.022 0.000 0.965 335 S CB -0.285 62.903 63.200 -0.020 0.000 0.773 335 S HN 0.171 nan 8.310 nan 0.000 0.504 336 L N 1.478 122.682 121.223 -0.033 0.000 2.467 336 L HA 0.115 4.453 4.340 -0.003 0.000 0.270 336 L C 1.519 178.365 176.870 -0.039 0.000 1.205 336 L CA 0.195 55.011 54.840 -0.040 0.000 0.828 336 L CB 0.373 42.402 42.059 -0.050 0.000 1.101 336 L HN 0.064 nan 8.230 nan 0.000 0.479 337 K N 1.018 121.394 120.400 -0.041 0.000 2.306 337 K HA 0.134 4.452 4.320 -0.003 0.000 0.200 337 K C 0.388 176.961 176.600 -0.044 0.000 1.083 337 K CA 0.213 56.478 56.287 -0.037 0.000 0.959 337 K CB 0.558 33.041 32.500 -0.030 0.000 0.994 337 K HN 0.596 nan 8.250 nan 0.000 0.492 338 N N 1.191 119.858 118.700 -0.055 0.000 2.660 338 N HA 0.080 4.818 4.740 -0.003 0.000 0.316 338 N C -1.249 174.198 175.510 -0.105 0.000 1.774 338 N CA -0.182 52.827 53.050 -0.068 0.000 0.946 338 N CB 0.783 39.235 38.487 -0.057 0.000 1.322 338 N HN 0.116 nan 8.380 nan 0.000 0.492 339 C N 1.374 120.613 119.300 -0.102 0.000 2.585 339 C HA 0.267 4.725 4.460 -0.003 0.000 0.406 339 C C 1.898 176.791 174.990 -0.163 0.000 1.312 339 C CA -0.319 58.621 59.018 -0.130 0.000 1.924 339 C CB -0.538 27.145 27.740 -0.095 0.000 2.578 339 C HN 0.449 nan 8.230 nan 0.000 0.580 340 V N 3.430 123.192 119.914 -0.252 0.000 3.427 340 V HA 0.337 4.455 4.120 -0.003 0.000 0.305 340 V C 0.626 176.603 176.094 -0.195 0.000 1.412 340 V CA 0.536 62.643 62.300 -0.322 0.000 1.086 340 V CB -0.641 30.699 31.823 -0.804 0.000 0.964 340 V HN 0.929 nan 8.190 nan 0.000 0.439 341 N N -0.521 118.112 118.700 -0.111 0.000 2.622 341 N HA 0.226 4.964 4.740 -0.003 0.000 0.304 341 N C 0.536 176.034 175.510 -0.021 0.000 1.844 341 N CA -0.416 52.648 53.050 0.023 0.000 0.886 341 N CB 0.394 38.946 38.487 0.109 0.000 1.366 341 N HN 0.310 nan 8.380 nan 0.000 0.491 342 K N 0.177 120.534 120.400 -0.073 0.000 2.147 342 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 342 K C 0.241 176.783 176.600 -0.097 0.000 1.049 342 K CA 1.284 57.528 56.287 -0.072 0.000 0.936 342 K CB 0.195 32.653 32.500 -0.070 0.000 0.722 342 K HN 0.196 nan 8.250 nan 0.000 0.446 343 D N -0.255 120.033 120.400 -0.187 0.000 2.312 343 D HA -0.070 4.568 4.640 -0.003 0.000 0.211 343 D C 1.204 177.329 176.300 -0.291 0.000 0.964 343 D CA 1.112 54.952 54.000 -0.267 0.000 0.877 343 D CB -0.017 40.563 40.800 -0.367 0.000 0.924 343 D HN 0.427 nan 8.370 nan 0.000 0.515 344 H N -0.865 118.194 119.070 -0.018 0.000 2.575 344 H HA 0.248 4.802 4.556 -0.004 0.000 0.267 344 H C 0.876 176.194 175.328 -0.017 0.000 0.966 344 H CA -0.337 55.703 56.048 -0.014 0.000 1.165 344 H CB 0.636 30.390 29.762 -0.014 0.000 1.433 344 H HN -0.019 nan 8.280 nan 0.000 0.544 345 L N 0.000 121.257 121.223 0.056 0.000 2.949 345 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 345 L CA 0.000 54.856 54.840 0.027 0.000 0.813 345 L CB 0.000 42.060 42.059 0.001 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502