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 3cfz_1_A DATA FIRST_RESID 37 DATA SEQUENCE KIVLKIFHAG SLSVPFEEYE KMFEKEHPNV DVEREPAGSV ACVRKIIDLG DATA SEQUENCE KKADILASAD YSLIPQMMMP KYADWYVMFA RNEIVLAYTD KSKYKDEINS DATA SEQUENCE TNWYKILQRP DVKIGFSNPN DDPCGYRTQM VLQLAELYYK DPTIYDNLVL DATA SEQUENCE KHSNIKVEEN NGTYLILVPK ELDVDTNKLF VRSKETDLLA PLEAGAFDYL DATA SEQUENCE FIYKSVANQH HLKYIELPKE INLGYYEYAD TYKKVALKII AKNKTINAKP DATA SEQUENCE IVYGMTVPTN APHKKEAIEF VKFVLGHPEV LENNGQPAI 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.573 176.600 -0.044 0.000 0.988 37 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 37 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 38 I N 1.762 122.280 120.570 -0.087 0.000 2.710 38 I HA 0.060 4.284 4.170 0.091 0.000 0.286 38 I C -0.413 175.583 176.117 -0.202 0.000 1.181 38 I CA -0.078 61.093 61.300 -0.215 0.000 1.430 38 I CB 0.614 38.420 38.000 -0.323 0.000 1.367 38 I HN 0.122 nan 8.210 nan 0.000 0.577 39 V N 8.713 128.499 119.914 -0.215 0.000 2.347 39 V HA 0.221 4.396 4.120 0.091 0.000 0.280 39 V C -0.116 175.916 176.094 -0.102 0.000 1.021 39 V CA -0.621 61.622 62.300 -0.095 0.000 0.847 39 V CB 1.266 33.089 31.823 -0.000 0.000 0.990 39 V HN 0.521 nan 8.190 nan 0.000 0.444 40 L N 6.006 127.169 121.223 -0.099 0.000 2.259 40 L HA 0.523 4.918 4.340 0.091 0.000 0.288 40 L C 0.018 176.819 176.870 -0.114 0.000 1.051 40 L CA -0.220 54.557 54.840 -0.106 0.000 0.824 40 L CB 0.835 42.782 42.059 -0.186 0.000 1.206 40 L HN 0.498 nan 8.230 nan 0.000 0.429 41 K N 5.034 125.383 120.400 -0.084 0.000 2.258 41 K HA 0.510 4.885 4.320 0.091 0.000 0.284 41 K C -1.035 175.458 176.600 -0.179 0.000 1.051 41 K CA -0.233 55.998 56.287 -0.093 0.000 0.923 41 K CB 0.428 32.874 32.500 -0.089 0.000 1.046 41 K HN 0.439 nan 8.250 nan 0.000 0.474 42 I N 6.035 126.569 120.570 -0.059 0.000 2.389 42 I HA 0.296 4.521 4.170 0.091 0.000 0.288 42 I C -0.481 175.795 176.117 0.265 0.000 0.999 42 I CA -0.590 60.716 61.300 0.009 0.000 1.129 42 I CB 0.814 38.850 38.000 0.060 0.000 1.288 42 I HN 0.537 nan 8.210 nan 0.000 0.444 43 F N 6.219 126.168 119.950 -0.001 0.000 2.361 43 F HA 0.361 4.942 4.527 0.090 0.000 0.364 43 F C 0.350 176.150 175.800 -0.001 0.000 1.120 43 F CA -0.867 57.099 58.000 -0.057 0.000 1.102 43 F CB 0.982 39.950 39.000 -0.053 0.000 1.183 43 F HN 0.613 nan 8.300 nan 0.000 0.476 44 H N 1.255 120.409 119.070 0.141 0.000 2.928 44 H HA 0.719 5.332 4.556 0.095 0.000 0.371 44 H C -0.863 174.445 175.328 -0.032 0.000 1.186 44 H CA -1.298 54.752 56.048 0.003 0.000 1.134 44 H CB 0.802 30.471 29.762 -0.155 0.000 1.824 44 H HN 0.623 nan 8.280 nan 0.000 0.554 45 A N 0.961 123.876 122.820 0.158 0.000 2.555 45 A HA 0.326 4.700 4.320 0.091 0.000 0.233 45 A C 1.746 179.458 177.584 0.214 0.000 1.060 45 A CA 0.398 52.493 52.037 0.096 0.000 0.759 45 A CB -0.659 18.341 19.000 -0.000 0.000 0.995 45 A HN 1.136 nan 8.150 nan 0.000 0.506 46 G N 0.746 109.623 108.800 0.129 0.000 2.442 46 G HA2 -0.224 3.791 3.960 0.091 0.000 0.219 46 G HA3 -0.224 3.791 3.960 0.091 0.000 0.219 46 G C 1.730 176.746 174.900 0.193 0.000 1.141 46 G CA 1.452 46.645 45.100 0.155 0.000 0.763 46 G HN 1.388 nan 8.290 nan 0.000 0.554 47 S N 0.142 115.954 115.700 0.187 0.000 2.500 47 S HA 0.106 4.630 4.470 0.091 0.000 0.239 47 S C 1.984 176.655 174.600 0.118 0.000 0.989 47 S CA 0.553 58.863 58.200 0.184 0.000 0.951 47 S CB -0.194 63.103 63.200 0.161 0.000 0.759 47 S HN 0.283 nan 8.310 nan 0.000 0.523 48 L N 1.122 122.393 121.223 0.081 0.000 2.592 48 L HA 0.196 4.590 4.340 0.091 0.000 0.227 48 L C 2.240 179.041 176.870 -0.115 0.000 1.127 48 L CA -0.025 54.753 54.840 -0.103 0.000 0.884 48 L CB -0.383 41.368 42.059 -0.512 0.000 1.065 48 L HN 0.281 nan 8.230 nan 0.000 0.457 49 S N 0.046 115.798 115.700 0.087 0.000 2.365 49 S HA -0.187 4.337 4.470 0.091 0.000 0.225 49 S C 2.043 176.725 174.600 0.137 0.000 1.039 49 S CA 1.500 59.813 58.200 0.188 0.000 1.033 49 S CB -0.128 63.225 63.200 0.256 0.000 0.887 49 S HN 0.221 nan 8.310 nan 0.000 0.447 50 V N 3.215 123.190 119.914 0.101 0.000 2.237 50 V HA -0.114 4.061 4.120 0.091 0.000 0.245 50 V C -0.415 175.702 176.094 0.039 0.000 1.046 50 V CA 1.885 64.215 62.300 0.049 0.000 1.007 50 V CB -1.722 30.093 31.823 -0.014 0.000 0.638 50 V HN 0.416 nan 8.190 nan 0.000 0.445 51 P HA -0.143 nan 4.420 nan 0.000 0.217 51 P C 1.652 179.013 177.300 0.101 0.000 1.151 51 P CA 1.598 64.701 63.100 0.005 0.000 0.828 51 P CB -0.143 31.613 31.700 0.094 0.000 0.788 52 F N 0.915 120.880 119.950 0.025 0.000 2.407 52 F HA -0.027 4.560 4.527 0.100 0.000 0.299 52 F C 2.579 178.467 175.800 0.145 0.000 1.097 52 F CA 0.613 58.709 58.000 0.160 0.000 1.422 52 F CB -0.949 37.985 39.000 -0.109 0.000 1.067 52 F HN 0.013 nan 8.300 nan 0.000 0.539 53 E N 0.228 120.563 120.200 0.224 0.000 2.106 53 E HA -0.241 4.164 4.350 0.091 0.000 0.192 53 E C 2.155 178.819 176.600 0.107 0.000 0.984 53 E CA 1.229 57.728 56.400 0.165 0.000 0.806 53 E CB -0.098 29.678 29.700 0.125 0.000 0.750 53 E HN 0.522 nan 8.360 nan 0.000 0.458 54 E N -0.612 119.605 120.200 0.029 0.000 2.072 54 E HA -0.179 4.225 4.350 0.091 0.000 0.190 54 E C 1.785 178.394 176.600 0.015 0.000 0.982 54 E CA 0.901 57.278 56.400 -0.039 0.000 0.803 54 E CB -0.147 29.451 29.700 -0.169 0.000 0.755 54 E HN 0.436 nan 8.360 nan 0.000 0.453 55 Y N 0.869 121.199 120.300 0.049 0.000 2.224 55 Y HA -0.230 4.365 4.550 0.075 0.000 0.289 55 Y C 2.543 178.514 175.900 0.118 0.000 1.146 55 Y CA 1.343 59.463 58.100 0.033 0.000 1.182 55 Y CB -0.041 38.283 38.460 -0.226 0.000 0.983 55 Y HN 0.219 nan 8.280 nan 0.000 0.524 56 E N 1.035 121.418 120.200 0.305 0.000 2.038 56 E HA -0.263 4.142 4.350 0.091 0.000 0.195 56 E C 1.894 178.610 176.600 0.194 0.000 1.000 56 E CA 1.732 58.283 56.400 0.252 0.000 0.803 56 E CB -0.043 29.767 29.700 0.184 0.000 0.750 56 E HN 0.425 nan 8.360 nan 0.000 0.448 57 K N -0.189 120.296 120.400 0.140 0.000 2.057 57 K HA -0.133 4.242 4.320 0.091 0.000 0.207 57 K C 2.327 178.977 176.600 0.084 0.000 1.049 57 K CA 1.827 58.171 56.287 0.094 0.000 0.931 57 K CB -0.177 32.364 32.500 0.067 0.000 0.714 57 K HN 0.248 nan 8.250 nan 0.000 0.440 58 M N -0.212 119.457 119.600 0.115 0.000 2.117 58 M HA -0.145 4.389 4.480 0.091 0.000 0.262 58 M C 2.122 178.408 176.300 -0.024 0.000 1.065 58 M CA 1.514 56.890 55.300 0.127 0.000 1.114 58 M CB -0.327 32.447 32.600 0.289 0.000 1.361 58 M HN 0.068 nan 8.290 nan 0.000 0.408 59 F N 1.488 121.220 119.950 -0.363 0.000 2.134 59 F HA -0.189 4.387 4.527 0.082 0.000 0.299 59 F C 2.147 177.832 175.800 -0.191 0.000 1.097 59 F CA 1.760 59.369 58.000 -0.651 0.000 1.264 59 F CB -0.178 38.519 39.000 -0.506 0.000 1.001 59 F HN 0.137 nan 8.300 nan 0.000 0.479 60 E N -0.097 120.110 120.200 0.011 0.000 2.204 60 E HA -0.252 4.153 4.350 0.091 0.000 0.195 60 E C 2.115 178.671 176.600 -0.074 0.000 0.990 60 E CA 1.073 57.463 56.400 -0.018 0.000 0.821 60 E CB -0.224 29.508 29.700 0.053 0.000 0.750 60 E HN 0.405 nan 8.360 nan 0.000 0.477 61 K N 1.261 121.623 120.400 -0.065 0.000 2.097 61 K HA -0.172 4.203 4.320 0.091 0.000 0.205 61 K C 1.655 178.190 176.600 -0.109 0.000 1.050 61 K CA 1.246 57.499 56.287 -0.057 0.000 0.938 61 K CB 0.157 32.647 32.500 -0.017 0.000 0.718 61 K HN 0.061 nan 8.250 nan 0.000 0.442 62 E N -0.960 119.136 120.200 -0.172 0.000 2.385 62 E HA -0.053 4.352 4.350 0.091 0.000 0.194 62 E C -0.305 175.972 176.600 -0.538 0.000 1.013 62 E CA 0.437 56.674 56.400 -0.272 0.000 0.866 62 E CB 0.303 29.888 29.700 -0.192 0.000 0.832 62 E HN 0.366 nan 8.360 nan 0.000 0.500 63 H N -0.187 118.610 119.070 -0.456 0.000 2.448 63 H HA 0.111 4.718 4.556 0.085 0.000 0.237 63 H C -1.901 173.286 175.328 -0.236 0.000 1.391 63 H CA -1.819 53.990 56.048 -0.398 0.000 1.477 63 H CB 0.826 30.189 29.762 -0.664 0.000 1.520 63 H HN 0.024 nan 8.280 nan 0.000 0.502 64 P HA -0.158 nan 4.420 nan 0.000 0.223 64 P C 0.362 177.645 177.300 -0.027 0.000 1.144 64 P CA 0.981 64.050 63.100 -0.053 0.000 0.783 64 P CB 0.612 32.277 31.700 -0.058 0.000 0.771 65 N N -0.392 118.295 118.700 -0.021 0.000 2.336 65 N HA 0.067 4.862 4.740 0.091 0.000 0.189 65 N C 0.081 175.587 175.510 -0.007 0.000 1.113 65 N CA 0.231 53.274 53.050 -0.012 0.000 0.858 65 N CB 0.726 39.207 38.487 -0.010 0.000 0.970 65 N HN 0.108 nan 8.380 nan 0.000 0.471 66 V N 1.186 121.106 119.914 0.010 0.000 2.459 66 V HA 0.174 4.349 4.120 0.091 0.000 0.295 66 V C -0.451 175.663 176.094 0.033 0.000 1.029 66 V CA -0.939 61.375 62.300 0.023 0.000 0.874 66 V CB 2.053 33.939 31.823 0.105 0.000 0.985 66 V HN -0.047 nan 8.190 nan 0.000 0.438 67 D N 4.080 124.482 120.400 0.004 0.000 2.454 67 D HA 0.348 5.043 4.640 0.091 0.000 0.225 67 D C -0.494 175.809 176.300 0.004 0.000 1.081 67 D CA -0.221 53.787 54.000 0.012 0.000 0.864 67 D CB 1.458 42.258 40.800 0.001 0.000 1.040 67 D HN 0.247 nan 8.370 nan 0.000 0.517 68 V N 4.523 124.452 119.914 0.026 0.000 2.508 68 V HA 0.202 4.377 4.120 0.091 0.000 0.281 68 V C 0.460 176.556 176.094 0.003 0.000 1.041 68 V CA -0.064 62.222 62.300 -0.024 0.000 1.016 68 V CB 0.922 32.730 31.823 -0.025 0.000 0.984 68 V HN 0.495 nan 8.190 nan 0.000 0.478 69 E N 5.395 125.591 120.200 -0.007 0.000 2.182 69 E HA 0.434 4.839 4.350 0.091 0.000 0.258 69 E C -0.679 175.961 176.600 0.067 0.000 0.879 69 E CA -0.668 55.755 56.400 0.039 0.000 0.754 69 E CB 2.016 31.741 29.700 0.041 0.000 1.162 69 E HN 0.576 nan 8.360 nan 0.000 0.419 70 R N 1.811 122.378 120.500 0.112 0.000 2.428 70 R HA 0.340 4.734 4.340 0.091 0.000 0.294 70 R C -0.140 176.201 176.300 0.069 0.000 1.000 70 R CA -0.349 55.848 56.100 0.162 0.000 0.960 70 R CB 1.331 31.829 30.300 0.330 0.000 1.076 70 R HN 0.438 nan 8.270 nan 0.000 0.475 71 E N 2.858 123.049 120.200 -0.016 0.000 2.402 71 E HA 0.246 4.650 4.350 0.091 0.000 0.244 71 E C -2.518 173.876 176.600 -0.343 0.000 0.945 71 E CA -1.944 54.385 56.400 -0.119 0.000 0.774 71 E CB 2.152 31.799 29.700 -0.087 0.000 1.296 71 E HN 0.271 nan 8.360 nan 0.000 0.414 72 P HA 0.326 nan 4.420 nan 0.000 0.279 72 P C -1.151 176.021 177.300 -0.215 0.000 1.239 72 P CA -0.196 62.652 63.100 -0.420 0.000 0.789 72 P CB 1.345 32.953 31.700 -0.153 0.000 0.933 73 A N 2.029 124.750 122.820 -0.164 0.000 2.586 73 A HA 0.662 5.036 4.320 0.091 0.000 0.291 73 A C -0.200 177.343 177.584 -0.068 0.000 1.062 73 A CA -0.377 51.590 52.037 -0.116 0.000 0.666 73 A CB 0.394 19.291 19.000 -0.172 0.000 1.281 73 A HN 0.571 nan 8.150 nan 0.000 0.421 74 G N 0.316 109.084 108.800 -0.054 0.000 2.414 74 G HA2 0.409 4.424 3.960 0.091 0.000 0.236 74 G HA3 0.409 4.424 3.960 0.091 0.000 0.236 74 G C 0.919 175.789 174.900 -0.051 0.000 1.293 74 G CA 0.562 45.637 45.100 -0.042 0.000 0.869 74 G HN 1.054 nan 8.290 nan 0.000 0.556 75 S N 0.967 116.634 115.700 -0.055 0.000 2.383 75 S HA -0.167 4.358 4.470 0.091 0.000 0.229 75 S C 2.602 177.185 174.600 -0.029 0.000 1.030 75 S CA 1.220 59.391 58.200 -0.049 0.000 1.002 75 S CB -0.147 63.001 63.200 -0.086 0.000 0.829 75 S HN 0.432 nan 8.310 nan 0.000 0.467 76 V N 1.859 121.765 119.914 -0.014 0.000 2.427 76 V HA -0.149 4.026 4.120 0.091 0.000 0.248 76 V C 2.623 178.701 176.094 -0.027 0.000 1.051 76 V CA 1.544 63.847 62.300 0.005 0.000 1.048 76 V CB -1.252 30.600 31.823 0.049 0.000 0.666 76 V HN 0.540 nan 8.190 nan 0.000 0.456 77 A N -0.900 121.893 122.820 -0.044 0.000 1.933 77 A HA -0.234 4.141 4.320 0.091 0.000 0.218 77 A C 2.366 179.887 177.584 -0.105 0.000 1.175 77 A CA 2.081 54.072 52.037 -0.076 0.000 0.628 77 A CB -1.049 17.899 19.000 -0.087 0.000 0.814 77 A HN 0.584 nan 8.150 nan 0.000 0.444 78 C N -1.351 117.897 119.300 -0.088 0.000 2.432 78 C HA -0.077 4.438 4.460 0.091 0.000 0.277 78 C C 2.734 177.734 174.990 0.016 0.000 1.249 78 C CA 1.122 60.100 59.018 -0.067 0.000 1.725 78 C CB -1.237 26.512 27.740 0.015 0.000 2.028 78 C HN 0.462 nan 8.230 nan 0.000 0.477 79 V N 0.838 120.752 119.914 -0.001 0.000 2.343 79 V HA -0.219 3.956 4.120 0.091 0.000 0.247 79 V C 2.663 178.720 176.094 -0.060 0.000 1.051 79 V CA 2.093 64.383 62.300 -0.016 0.000 1.036 79 V CB -0.770 31.036 31.823 -0.029 0.000 0.654 79 V HN 0.511 nan 8.190 nan 0.000 0.451 80 R N 0.254 120.714 120.500 -0.067 0.000 2.105 80 R HA -0.198 4.197 4.340 0.091 0.000 0.239 80 R C 2.383 178.624 176.300 -0.097 0.000 1.135 80 R CA 1.692 57.740 56.100 -0.086 0.000 0.967 80 R CB -0.179 30.078 30.300 -0.072 0.000 0.861 80 R HN 0.475 nan 8.270 nan 0.000 0.442 81 K N 0.031 120.376 120.400 -0.091 0.000 2.103 81 K HA -0.154 4.221 4.320 0.091 0.000 0.207 81 K C 2.056 178.657 176.600 0.003 0.000 1.048 81 K CA 1.745 57.987 56.287 -0.076 0.000 0.930 81 K CB -0.103 32.266 32.500 -0.218 0.000 0.716 81 K HN 0.281 nan 8.250 nan 0.000 0.444 82 I N 1.145 121.715 120.570 -0.000 0.000 2.235 82 I HA -0.180 4.045 4.170 0.091 0.000 0.241 82 I C 2.239 178.021 176.117 -0.558 0.000 1.085 82 I CA 0.622 61.840 61.300 -0.137 0.000 1.378 82 I CB -0.252 37.688 38.000 -0.099 0.000 1.076 82 I HN 0.174 nan 8.210 nan 0.000 0.415 83 I N -1.226 118.970 120.570 -0.623 0.000 3.251 83 I HA -0.046 4.179 4.170 0.091 0.000 0.277 83 I C 0.941 176.828 176.117 -0.383 0.000 1.268 83 I CA 1.556 62.311 61.300 -0.908 0.000 1.449 83 I CB -0.799 36.907 38.000 -0.490 0.000 1.083 83 I HN 0.207 nan 8.210 nan 0.000 0.464 84 D N 0.691 120.961 120.400 -0.217 0.000 2.461 84 D HA 0.242 4.937 4.640 0.091 0.000 0.266 84 D C 1.908 178.171 176.300 -0.062 0.000 1.085 84 D CA 0.404 54.346 54.000 -0.096 0.000 0.887 84 D CB 0.610 41.368 40.800 -0.070 0.000 1.309 84 D HN 0.343 nan 8.370 nan 0.000 0.498 85 L N 0.346 121.527 121.223 -0.070 0.000 2.667 85 L HA 0.321 4.716 4.340 0.091 0.000 0.232 85 L C 1.165 178.028 176.870 -0.012 0.000 1.138 85 L CA 0.185 55.003 54.840 -0.038 0.000 0.921 85 L CB 0.232 42.263 42.059 -0.047 0.000 1.180 85 L HN 0.036 nan 8.230 nan 0.000 0.487 86 G N 0.594 109.388 108.800 -0.011 0.000 2.203 86 G HA2 -0.254 3.760 3.960 0.091 0.000 0.263 86 G HA3 -0.254 3.760 3.960 0.091 0.000 0.263 86 G C 0.193 175.125 174.900 0.053 0.000 1.012 86 G CA 0.176 45.294 45.100 0.031 0.000 0.749 86 G HN 0.196 nan 8.290 nan 0.000 0.512 87 K N 0.261 120.706 120.400 0.075 0.000 2.174 87 K HA 0.449 4.824 4.320 0.091 0.000 0.275 87 K C 0.402 177.086 176.600 0.141 0.000 1.015 87 K CA -0.445 55.935 56.287 0.155 0.000 0.933 87 K CB 1.152 33.806 32.500 0.257 0.000 1.025 87 K HN 0.103 nan 8.250 nan 0.000 0.463 88 K N 1.264 121.709 120.400 0.076 0.000 2.211 88 K HA 0.555 4.930 4.320 0.091 0.000 0.275 88 K C -0.394 176.047 176.600 -0.266 0.000 1.024 88 K CA -0.580 55.673 56.287 -0.057 0.000 0.887 88 K CB 1.752 34.228 32.500 -0.039 0.000 1.084 88 K HN 0.688 nan 8.250 nan 0.000 0.463 89 A N 2.095 124.637 122.820 -0.463 0.000 2.454 89 A HA 0.417 4.792 4.320 0.091 0.000 0.302 89 A C -0.023 177.337 177.584 -0.372 0.000 1.079 89 A CA -0.625 50.972 52.037 -0.733 0.000 0.731 89 A CB 1.032 19.104 19.000 -1.547 0.000 1.299 89 A HN 0.650 nan 8.150 nan 0.000 0.413 90 D N 0.216 120.445 120.400 -0.285 0.000 2.271 90 D HA 0.179 4.873 4.640 0.091 0.000 0.206 90 D C -0.040 176.166 176.300 -0.157 0.000 0.967 90 D CA 1.449 55.355 54.000 -0.156 0.000 0.867 90 D CB 0.418 41.166 40.800 -0.086 0.000 0.960 90 D HN 0.501 nan 8.370 nan 0.000 0.509 91 I N 1.341 121.787 120.570 -0.207 0.000 2.656 91 I HA 0.172 4.397 4.170 0.091 0.000 0.292 91 I C -1.219 174.849 176.117 -0.081 0.000 1.144 91 I CA -0.691 60.539 61.300 -0.117 0.000 1.038 91 I CB 3.372 41.311 38.000 -0.101 0.000 1.244 91 I HN -0.207 nan 8.210 nan 0.000 0.420 92 L N 6.140 127.354 121.223 -0.014 0.000 2.343 92 L HA 0.779 5.174 4.340 0.091 0.000 0.278 92 L C -0.887 176.059 176.870 0.127 0.000 0.996 92 L CA -0.273 54.601 54.840 0.056 0.000 0.831 92 L CB 1.312 43.381 42.059 0.016 0.000 1.232 92 L HN 0.752 nan 8.230 nan 0.000 0.413 93 A N 3.838 126.769 122.820 0.185 0.000 2.285 93 A HA 0.609 4.983 4.320 0.091 0.000 0.310 93 A C -0.409 177.274 177.584 0.165 0.000 1.266 93 A CA -0.386 51.794 52.037 0.239 0.000 0.832 93 A CB 1.074 20.200 19.000 0.210 0.000 1.163 93 A HN 0.723 nan 8.150 nan 0.000 0.499 94 S N 1.741 117.529 115.700 0.146 0.000 2.509 94 S HA 0.568 5.093 4.470 0.091 0.000 0.297 94 S C 1.178 175.640 174.600 -0.230 0.000 1.118 94 S CA 0.096 58.285 58.200 -0.019 0.000 1.074 94 S CB 1.406 64.584 63.200 -0.037 0.000 1.038 94 S HN 1.448 nan 8.310 nan 0.000 0.498 95 A N 2.573 125.096 122.820 -0.494 0.000 2.119 95 A HA 0.135 4.509 4.320 0.091 0.000 0.217 95 A C 0.557 177.622 177.584 -0.864 0.000 1.153 95 A CA 0.894 52.175 52.037 -1.259 0.000 0.692 95 A CB -0.246 18.230 19.000 -0.874 0.000 0.799 95 A HN 0.755 nan 8.150 nan 0.000 0.458 96 D N -1.515 118.647 120.400 -0.396 0.000 2.473 96 D HA 0.307 5.001 4.640 0.091 0.000 0.253 96 D C 0.618 176.785 176.300 -0.221 0.000 1.233 96 D CA -0.790 53.067 54.000 -0.238 0.000 0.908 96 D CB 0.506 41.233 40.800 -0.122 0.000 1.170 96 D HN 0.291 nan 8.370 nan 0.000 0.558 97 Y N 2.395 122.613 120.300 -0.137 0.000 2.298 97 Y HA -0.158 4.447 4.550 0.091 0.000 0.287 97 Y C 1.703 177.432 175.900 -0.285 0.000 1.164 97 Y CA 1.306 59.282 58.100 -0.205 0.000 1.229 97 Y CB -0.699 37.655 38.460 -0.177 0.000 0.977 97 Y HN 0.195 nan 8.280 nan 0.000 0.538 98 S N 1.462 116.441 115.700 -1.201 0.000 2.392 98 S HA -0.217 4.308 4.470 0.091 0.000 0.232 98 S C 1.911 176.283 174.600 -0.379 0.000 1.041 98 S CA 1.845 59.539 58.200 -0.842 0.000 1.026 98 S CB -0.710 62.122 63.200 -0.613 0.000 0.845 98 S HN 0.582 nan 8.310 nan 0.000 0.465 99 L N 0.652 121.716 121.223 -0.264 0.000 2.191 99 L HA -0.104 4.291 4.340 0.091 0.000 0.212 99 L C 2.073 178.871 176.870 -0.119 0.000 1.103 99 L CA 0.885 55.640 54.840 -0.143 0.000 0.769 99 L CB -0.717 41.294 42.059 -0.081 0.000 0.908 99 L HN 0.334 nan 8.230 nan 0.000 0.438 100 I N 0.364 120.834 120.570 -0.166 0.000 2.162 100 I HA -0.150 4.075 4.170 0.091 0.000 0.238 100 I C -0.134 175.958 176.117 -0.041 0.000 1.076 100 I CA 1.242 62.477 61.300 -0.107 0.000 1.353 100 I CB -1.563 36.340 38.000 -0.162 0.000 1.063 100 I HN 0.182 nan 8.210 nan 0.000 0.408 101 P HA -0.144 nan 4.420 nan 0.000 0.219 101 P C 1.307 178.624 177.300 0.028 0.000 1.150 101 P CA 1.454 64.597 63.100 0.072 0.000 0.814 101 P CB -0.055 31.746 31.700 0.169 0.000 0.787 102 Q N -1.281 118.500 119.800 -0.031 0.000 2.311 102 Q HA 0.137 4.531 4.340 0.091 0.000 0.203 102 Q C 1.998 177.985 176.000 -0.022 0.000 0.954 102 Q CA 1.014 56.797 55.803 -0.033 0.000 0.885 102 Q CB -0.038 28.653 28.738 -0.077 0.000 0.963 102 Q HN 0.345 nan 8.270 nan 0.000 0.471 103 M N -1.981 117.608 119.600 -0.019 0.000 2.279 103 M HA 0.177 4.712 4.480 0.091 0.000 0.278 103 M C 1.504 177.822 176.300 0.031 0.000 1.142 103 M CA 0.294 55.591 55.300 -0.004 0.000 1.119 103 M CB 0.677 33.261 32.600 -0.027 0.000 1.741 103 M HN 0.098 nan 8.290 nan 0.000 0.601 104 M N -0.269 119.356 119.600 0.041 0.000 2.615 104 M HA 0.276 4.811 4.480 0.091 0.000 0.262 104 M C 0.414 176.784 176.300 0.117 0.000 1.198 104 M CA 0.441 55.799 55.300 0.096 0.000 1.165 104 M CB 0.467 33.105 32.600 0.063 0.000 1.310 104 M HN 0.150 nan 8.290 nan 0.000 0.494 105 M N 2.238 121.888 119.600 0.084 0.000 2.211 105 M HA 0.162 4.697 4.480 0.091 0.000 0.356 105 M C -1.462 174.878 176.300 0.066 0.000 1.216 105 M CA -1.144 54.204 55.300 0.080 0.000 1.134 105 M CB 0.598 33.262 32.600 0.106 0.000 1.564 105 M HN -0.118 nan 8.290 nan 0.000 0.463 106 P HA 0.127 nan 4.420 nan 0.000 0.275 106 P C 0.744 178.034 177.300 -0.016 0.000 1.310 106 P CA 0.418 63.536 63.100 0.030 0.000 0.904 106 P CB 0.260 31.977 31.700 0.028 0.000 1.381 107 K N 0.231 120.609 120.400 -0.035 0.000 2.026 107 K HA -0.139 4.236 4.320 0.091 0.000 0.208 107 K C 1.053 177.429 176.600 -0.373 0.000 1.048 107 K CA 1.557 57.725 56.287 -0.198 0.000 0.929 107 K CB -0.231 32.145 32.500 -0.206 0.000 0.713 107 K HN 0.106 nan 8.250 nan 0.000 0.439 108 Y N -1.104 119.186 120.300 -0.016 0.000 2.467 108 Y HA 0.393 4.998 4.550 0.091 0.000 0.250 108 Y C 0.031 175.891 175.900 -0.066 0.000 1.155 108 Y CA -0.223 57.857 58.100 -0.034 0.000 1.249 108 Y CB 1.364 39.807 38.460 -0.027 0.000 1.146 108 Y HN 0.044 nan 8.280 nan 0.000 0.524 109 A N -0.713 122.128 122.820 0.036 0.000 2.574 109 A HA 0.501 4.876 4.320 0.091 0.000 0.297 109 A C -0.594 176.969 177.584 -0.035 0.000 1.062 109 A CA -0.572 51.429 52.037 -0.060 0.000 0.686 109 A CB 1.080 20.046 19.000 -0.057 0.000 1.285 109 A HN 0.109 nan 8.150 nan 0.000 0.403 110 D N 0.222 120.568 120.400 -0.091 0.000 2.455 110 D HA 0.144 4.839 4.640 0.091 0.000 0.228 110 D C 0.003 176.416 176.300 0.188 0.000 1.070 110 D CA 0.940 54.985 54.000 0.074 0.000 0.881 110 D CB 0.595 41.506 40.800 0.186 0.000 1.087 110 D HN 0.712 nan 8.370 nan 0.000 0.498 111 W N 0.939 122.301 121.300 0.103 0.000 2.988 111 W HA 0.499 5.212 4.660 0.089 0.000 0.355 111 W C -1.603 175.029 176.519 0.187 0.000 1.233 111 W CA -1.089 56.292 57.345 0.061 0.000 1.176 111 W CB 0.476 29.931 29.460 -0.008 0.000 1.477 111 W HN -0.168 nan 8.180 nan 0.000 0.582 112 Y N -0.518 120.070 120.300 0.479 0.000 2.677 112 Y HA 0.652 5.256 4.550 0.090 0.000 0.334 112 Y C -1.515 174.652 175.900 0.444 0.000 1.196 112 Y CA -1.714 56.599 58.100 0.355 0.000 1.059 112 Y CB 0.567 39.138 38.460 0.185 0.000 1.315 112 Y HN 0.616 nan 8.280 nan 0.000 0.455 113 V N 0.327 120.614 119.914 0.622 0.000 2.656 113 V HA 0.671 4.846 4.120 0.091 0.000 0.307 113 V C -0.630 175.779 176.094 0.525 0.000 1.051 113 V CA -1.320 61.242 62.300 0.438 0.000 0.893 113 V CB 1.756 33.789 31.823 0.350 0.000 0.999 113 V HN 0.928 nan 8.190 nan 0.000 0.426 114 M N 5.229 125.051 119.600 0.370 0.000 2.144 114 M HA 0.509 5.044 4.480 0.091 0.000 0.356 114 M C -0.058 176.426 176.300 0.306 0.000 1.217 114 M CA -0.110 55.363 55.300 0.288 0.000 1.087 114 M CB 1.166 33.815 32.600 0.082 0.000 1.609 114 M HN 0.965 nan 8.290 nan 0.000 0.467 115 F N 0.056 120.099 119.950 0.154 0.000 2.856 115 F HA 0.829 5.409 4.527 0.088 0.000 0.338 115 F C -0.144 175.695 175.800 0.065 0.000 1.100 115 F CA -0.485 57.578 58.000 0.105 0.000 1.150 115 F CB 0.372 39.446 39.000 0.124 0.000 1.101 115 F HN 0.486 nan 8.300 nan 0.000 0.548 116 A N 0.717 123.244 122.820 -0.488 0.000 2.601 116 A HA 0.857 5.231 4.320 0.091 0.000 0.291 116 A C -1.037 176.365 177.584 -0.304 0.000 1.075 116 A CA -1.031 50.740 52.037 -0.443 0.000 0.671 116 A CB 1.487 20.026 19.000 -0.767 0.000 1.277 116 A HN 0.263 nan 8.150 nan 0.000 0.417 117 R N 0.019 120.366 120.500 -0.255 0.000 2.950 117 R HA 0.783 5.178 4.340 0.091 0.000 0.253 117 R C -0.948 175.250 176.300 -0.170 0.000 1.168 117 R CA -0.973 55.056 56.100 -0.118 0.000 1.014 117 R CB 1.717 31.973 30.300 -0.073 0.000 1.228 117 R HN 0.783 nan 8.270 nan 0.000 0.487 118 N N -0.153 118.508 118.700 -0.064 0.000 3.373 118 N HA 0.099 4.893 4.740 0.091 0.000 0.275 118 N C -2.064 173.449 175.510 0.005 0.000 1.489 118 N CA -0.437 52.586 53.050 -0.044 0.000 0.872 118 N CB 1.915 40.384 38.487 -0.029 0.000 1.555 118 N HN 0.678 nan 8.380 nan 0.000 0.500 119 E N 0.229 120.465 120.200 0.061 0.000 2.412 119 E HA 0.437 4.842 4.350 0.091 0.000 0.279 119 E C -1.141 175.498 176.600 0.064 0.000 0.984 119 E CA -0.731 55.691 56.400 0.037 0.000 0.788 119 E CB 1.456 31.150 29.700 -0.010 0.000 1.277 119 E HN 0.304 nan 8.360 nan 0.000 0.455 120 I N 2.277 122.848 120.570 0.001 0.000 2.396 120 I HA 0.353 4.578 4.170 0.091 0.000 0.292 120 I C 0.539 176.612 176.117 -0.073 0.000 0.999 120 I CA -0.656 60.615 61.300 -0.048 0.000 1.310 120 I CB 0.882 38.846 38.000 -0.059 0.000 1.404 120 I HN 0.601 nan 8.210 nan 0.000 0.496 121 V N 4.531 124.378 119.914 -0.112 0.000 3.141 121 V HA 0.626 4.801 4.120 0.091 0.000 0.312 121 V C -0.934 175.071 176.094 -0.150 0.000 1.157 121 V CA -1.060 61.152 62.300 -0.147 0.000 1.041 121 V CB 2.442 34.085 31.823 -0.301 0.000 1.071 121 V HN 0.472 nan 8.190 nan 0.000 0.441 122 L N 2.664 123.800 121.223 -0.145 0.000 2.301 122 L HA 0.880 5.275 4.340 0.091 0.000 0.278 122 L C 0.360 177.311 176.870 0.136 0.000 1.022 122 L CA -0.122 54.596 54.840 -0.204 0.000 0.854 122 L CB 0.132 41.986 42.059 -0.341 0.000 1.226 122 L HN 1.156 nan 8.230 nan 0.000 0.429 123 A N 4.677 127.566 122.820 0.115 0.000 2.286 123 A HA 0.746 5.121 4.320 0.091 0.000 0.286 123 A C -1.050 176.662 177.584 0.213 0.000 1.097 123 A CA -0.063 52.066 52.037 0.155 0.000 0.821 123 A CB 0.461 19.491 19.000 0.049 0.000 1.076 123 A HN 0.857 nan 8.150 nan 0.000 0.490 124 Y N -1.651 118.641 120.300 -0.013 0.000 2.788 124 Y HA 0.739 5.345 4.550 0.093 0.000 0.335 124 Y C -0.273 175.535 175.900 -0.155 0.000 1.287 124 Y CA -0.452 57.530 58.100 -0.196 0.000 1.068 124 Y CB 0.646 38.935 38.460 -0.285 0.000 1.340 124 Y HN 0.983 nan 8.280 nan 0.000 0.449 125 T N -3.078 111.445 114.554 -0.052 0.000 2.804 125 T HA 0.314 4.719 4.350 0.091 0.000 0.290 125 T C -0.362 174.364 174.700 0.043 0.000 1.099 125 T CA -0.507 61.539 62.100 -0.091 0.000 1.011 125 T CB 1.662 70.446 68.868 -0.140 0.000 1.291 125 T HN 0.622 nan 8.240 nan 0.000 0.523 126 D N 0.029 120.428 120.400 -0.001 0.000 2.351 126 D HA 0.004 4.699 4.640 0.091 0.000 0.216 126 D C 1.453 177.735 176.300 -0.030 0.000 0.968 126 D CA 0.847 54.858 54.000 0.018 0.000 0.899 126 D CB 0.139 40.937 40.800 -0.004 0.000 0.907 126 D HN 0.547 nan 8.370 nan 0.000 0.514 127 K N 0.155 120.510 120.400 -0.075 0.000 2.361 127 K HA 0.087 4.461 4.320 0.091 0.000 0.196 127 K C 0.664 177.172 176.600 -0.154 0.000 1.039 127 K CA 0.004 56.224 56.287 -0.112 0.000 1.001 127 K CB 0.411 32.831 32.500 -0.134 0.000 0.795 127 K HN -0.108 nan 8.250 nan 0.000 0.495 128 S N 2.166 117.759 115.700 -0.178 0.000 2.549 128 S HA 0.062 4.587 4.470 0.091 0.000 0.283 128 S C -0.051 174.423 174.600 -0.210 0.000 1.320 128 S CA -0.033 57.995 58.200 -0.287 0.000 1.058 128 S CB 0.629 63.522 63.200 -0.511 0.000 0.882 128 S HN 0.111 nan 8.310 nan 0.000 0.498 129 K N 1.834 122.111 120.400 -0.205 0.000 2.448 129 K HA 0.034 4.409 4.320 0.091 0.000 0.278 129 K C -0.343 176.180 176.600 -0.128 0.000 1.009 129 K CA 0.207 56.306 56.287 -0.314 0.000 0.995 129 K CB -0.074 32.183 32.500 -0.405 0.000 0.917 129 K HN 0.717 nan 8.250 nan 0.000 0.481 130 Y N -0.270 120.058 120.300 0.046 0.000 4.409 130 Y HA -0.328 4.277 4.550 0.091 0.000 0.228 130 Y C 1.263 177.174 175.900 0.019 0.000 1.108 130 Y CA 0.822 58.942 58.100 0.032 0.000 1.955 130 Y CB -1.883 36.595 38.460 0.029 0.000 1.615 130 Y HN 0.677 nan 8.280 nan 0.000 0.665 131 K N -0.408 120.037 120.400 0.075 0.000 2.280 131 K HA -0.117 4.258 4.320 0.091 0.000 0.202 131 K C 0.753 177.337 176.600 -0.027 0.000 1.047 131 K CA 2.218 58.472 56.287 -0.055 0.000 0.942 131 K CB 0.037 32.517 32.500 -0.032 0.000 0.739 131 K HN 0.261 nan 8.250 nan 0.000 0.457 132 D N 0.203 120.624 120.400 0.035 0.000 2.340 132 D HA -0.003 4.692 4.640 0.091 0.000 0.217 132 D C 1.035 177.355 176.300 0.034 0.000 1.081 132 D CA 0.372 54.395 54.000 0.039 0.000 0.842 132 D CB 0.502 41.327 40.800 0.041 0.000 0.934 132 D HN 0.628 nan 8.370 nan 0.000 0.511 133 E N -0.157 120.066 120.200 0.038 0.000 2.364 133 E HA 0.094 4.499 4.350 0.091 0.000 0.203 133 E C 0.787 177.370 176.600 -0.028 0.000 0.888 133 E CA -0.225 56.184 56.400 0.015 0.000 0.989 133 E CB 1.020 30.741 29.700 0.033 0.000 0.985 133 E HN 0.097 nan 8.360 nan 0.000 0.499 134 I N 2.763 123.305 120.570 -0.047 0.000 2.692 134 I HA 0.031 4.256 4.170 0.091 0.000 0.284 134 I C -0.442 175.647 176.117 -0.047 0.000 1.159 134 I CA 0.295 61.538 61.300 -0.096 0.000 1.423 134 I CB 0.229 38.109 38.000 -0.201 0.000 1.380 134 I HN 0.271 nan 8.210 nan 0.000 0.580 135 N N 2.331 121.029 118.700 -0.003 0.000 3.039 135 N HA 0.133 4.928 4.740 0.091 0.000 0.257 135 N C 0.027 175.627 175.510 0.149 0.000 1.497 135 N CA -0.378 52.707 53.050 0.058 0.000 0.861 135 N CB 1.152 39.664 38.487 0.043 0.000 1.479 135 N HN 0.472 nan 8.380 nan 0.000 0.547 136 S N -1.138 114.662 115.700 0.167 0.000 2.500 136 S HA -0.083 4.441 4.470 0.091 0.000 0.239 136 S C 1.069 175.915 174.600 0.411 0.000 0.989 136 S CA 1.365 59.724 58.200 0.265 0.000 0.951 136 S CB -0.564 62.746 63.200 0.184 0.000 0.759 136 S HN 0.622 nan 8.310 nan 0.000 0.523 137 T N 2.565 117.264 114.554 0.241 0.000 3.033 137 T HA 0.091 4.496 4.350 0.091 0.000 0.248 137 T C 1.379 176.016 174.700 -0.106 0.000 1.040 137 T CA 0.898 63.096 62.100 0.162 0.000 1.133 137 T CB -0.240 68.680 68.868 0.087 0.000 0.895 137 T HN 0.766 nan 8.240 nan 0.000 0.465 138 N N 1.320 119.914 118.700 -0.177 0.000 2.203 138 N HA 0.000 4.795 4.740 0.091 0.000 0.207 138 N C 1.632 176.807 175.510 -0.558 0.000 1.130 138 N CA -0.333 52.433 53.050 -0.473 0.000 0.861 138 N CB -0.617 37.688 38.487 -0.303 0.000 1.005 138 N HN 0.607 nan 8.380 nan 0.000 0.507 139 W N 1.743 122.830 121.300 -0.354 0.000 2.302 139 W HA -0.325 4.391 4.660 0.093 0.000 0.320 139 W C 1.166 177.527 176.519 -0.263 0.000 1.241 139 W CA 1.350 58.528 57.345 -0.278 0.000 1.264 139 W CB -1.581 27.811 29.460 -0.114 0.000 1.154 139 W HN 0.226 nan 8.180 nan 0.000 0.483 140 Y N 0.915 120.534 120.300 -1.136 0.000 2.497 140 Y HA 0.151 4.755 4.550 0.091 0.000 0.292 140 Y C 2.265 177.888 175.900 -0.461 0.000 1.137 140 Y CA 1.270 58.813 58.100 -0.929 0.000 1.285 140 Y CB -1.168 36.421 38.460 -1.452 0.000 0.991 140 Y HN -0.081 nan 8.280 nan 0.000 0.556 141 K N 0.388 120.299 120.400 -0.814 0.000 2.076 141 K HA -0.012 4.363 4.320 0.091 0.000 0.204 141 K C 1.845 178.268 176.600 -0.295 0.000 1.051 141 K CA 1.051 57.056 56.287 -0.471 0.000 0.949 141 K CB -0.036 32.132 32.500 -0.553 0.000 0.726 141 K HN 0.244 nan 8.250 nan 0.000 0.443 142 I N 1.739 122.119 120.570 -0.316 0.000 2.226 142 I HA -0.225 4.000 4.170 0.091 0.000 0.245 142 I C 2.176 178.215 176.117 -0.129 0.000 1.100 142 I CA 1.463 62.616 61.300 -0.244 0.000 1.374 142 I CB -0.980 36.866 38.000 -0.257 0.000 1.057 142 I HN 0.170 nan 8.210 nan 0.000 0.413 143 L N -0.010 121.154 121.223 -0.098 0.000 2.265 143 L HA -0.196 4.199 4.340 0.091 0.000 0.215 143 L C 2.258 179.174 176.870 0.076 0.000 1.117 143 L CA 0.981 55.846 54.840 0.043 0.000 0.782 143 L CB -0.557 41.602 42.059 0.166 0.000 0.914 143 L HN 0.358 nan 8.230 nan 0.000 0.441 144 Q N -0.231 119.581 119.800 0.021 0.000 2.451 144 Q HA 0.023 4.418 4.340 0.091 0.000 0.206 144 Q C 0.323 176.345 176.000 0.036 0.000 0.947 144 Q CA 0.051 55.880 55.803 0.044 0.000 0.937 144 Q CB 0.228 28.979 28.738 0.022 0.000 1.025 144 Q HN 0.431 nan 8.270 nan 0.000 0.511 145 R N 1.927 122.436 120.500 0.015 0.000 2.489 145 R HA -0.001 4.394 4.340 0.091 0.000 0.287 145 R C -1.507 174.841 176.300 0.080 0.000 1.053 145 R CA -1.011 55.105 56.100 0.027 0.000 1.036 145 R CB 0.225 30.524 30.300 -0.002 0.000 0.966 145 R HN 0.052 nan 8.270 nan 0.000 0.432 146 P HA -0.220 nan 4.420 nan 0.000 0.217 146 P C 0.226 177.577 177.300 0.085 0.000 1.148 146 P CA 1.471 64.618 63.100 0.078 0.000 0.828 146 P CB 0.162 31.907 31.700 0.075 0.000 0.783 147 D N -0.529 119.943 120.400 0.121 0.000 2.340 147 D HA 0.013 4.708 4.640 0.091 0.000 0.220 147 D C 0.386 176.773 176.300 0.145 0.000 1.039 147 D CA -0.053 54.021 54.000 0.123 0.000 0.866 147 D CB -0.423 40.456 40.800 0.132 0.000 0.913 147 D HN 0.044 nan 8.370 nan 0.000 0.523 148 V N 0.917 120.940 119.914 0.181 0.000 2.383 148 V HA 0.186 4.361 4.120 0.091 0.000 0.275 148 V C 0.220 176.428 176.094 0.190 0.000 1.036 148 V CA -0.904 61.532 62.300 0.227 0.000 0.889 148 V CB 1.413 33.414 31.823 0.297 0.000 0.985 148 V HN 0.000 nan 8.190 nan 0.000 0.459 149 K N 5.956 126.477 120.400 0.202 0.000 2.185 149 K HA 0.677 5.052 4.320 0.091 0.000 0.269 149 K C -0.563 176.217 176.600 0.300 0.000 0.987 149 K CA -0.602 55.803 56.287 0.197 0.000 0.865 149 K CB 1.260 33.873 32.500 0.188 0.000 1.090 149 K HN 0.785 nan 8.250 nan 0.000 0.450 150 I N -0.033 120.682 120.570 0.242 0.000 2.648 150 I HA 0.715 4.940 4.170 0.091 0.000 0.304 150 I C -0.195 175.933 176.117 0.019 0.000 1.009 150 I CA -0.902 60.585 61.300 0.312 0.000 1.114 150 I CB 2.167 40.437 38.000 0.449 0.000 1.293 150 I HN 0.619 nan 8.210 nan 0.000 0.449 151 G N 4.426 113.178 108.800 -0.080 0.000 2.482 151 G HA2 0.793 4.808 3.960 0.091 0.000 0.317 151 G HA3 0.793 4.808 3.960 0.091 0.000 0.317 151 G C -1.346 173.582 174.900 0.046 0.000 1.241 151 G CA -0.642 44.148 45.100 -0.516 0.000 0.967 151 G HN 0.854 nan 8.290 nan 0.000 0.482 152 F N -0.306 119.636 119.950 -0.013 0.000 2.719 152 F HA 0.747 5.329 4.527 0.091 0.000 0.309 152 F C -0.125 175.666 175.800 -0.016 0.000 1.138 152 F CA -1.604 56.419 58.000 0.038 0.000 0.943 152 F CB 0.735 39.766 39.000 0.051 0.000 1.304 152 F HN 0.676 nan 8.300 nan 0.000 0.445 153 S N 0.901 116.772 115.700 0.283 0.000 2.645 153 S HA 0.347 4.872 4.470 0.091 0.000 0.266 153 S C -0.311 174.428 174.600 0.231 0.000 1.258 153 S CA -0.805 57.485 58.200 0.150 0.000 0.990 153 S CB 0.908 64.144 63.200 0.059 0.000 0.967 153 S HN 0.858 nan 8.310 nan 0.000 0.556 154 N N 1.681 120.447 118.700 0.111 0.000 2.431 154 N HA 0.185 4.980 4.740 0.091 0.000 0.265 154 N C -1.873 173.696 175.510 0.099 0.000 1.184 154 N CA -1.771 51.347 53.050 0.114 0.000 0.943 154 N CB 0.837 39.350 38.487 0.043 0.000 1.080 154 N HN 0.299 nan 8.380 nan 0.000 0.477 155 P HA -0.061 nan 4.420 nan 0.000 0.219 155 P C 0.391 177.789 177.300 0.162 0.000 1.146 155 P CA 1.283 64.472 63.100 0.148 0.000 0.808 155 P CB 0.308 32.083 31.700 0.124 0.000 0.779 156 N N -1.151 117.605 118.700 0.093 0.000 2.309 156 N HA -0.100 4.694 4.740 0.091 0.000 0.182 156 N C 0.905 176.447 175.510 0.053 0.000 1.018 156 N CA 1.016 54.103 53.050 0.062 0.000 0.876 156 N CB -0.172 38.334 38.487 0.030 0.000 0.972 156 N HN 0.163 nan 8.380 nan 0.000 0.434 157 D N -1.303 119.122 120.400 0.042 0.000 2.473 157 D HA 0.067 4.762 4.640 0.091 0.000 0.230 157 D C -0.500 175.797 176.300 -0.005 0.000 1.097 157 D CA 0.373 54.380 54.000 0.011 0.000 0.861 157 D CB 0.528 41.321 40.800 -0.012 0.000 1.114 157 D HN 0.099 nan 8.370 nan 0.000 0.500 158 D N -0.551 119.837 120.400 -0.020 0.000 2.896 158 D HA 0.255 4.950 4.640 0.091 0.000 0.241 158 D C -2.104 173.979 176.300 -0.360 0.000 1.188 158 D CA -2.043 51.888 54.000 -0.114 0.000 0.879 158 D CB 2.937 43.696 40.800 -0.068 0.000 1.553 158 D HN -0.347 nan 8.370 nan 0.000 0.515 159 P HA -0.094 nan 4.420 nan 0.000 0.218 159 P C 1.425 178.227 177.300 -0.830 0.000 1.148 159 P CA 0.595 62.886 63.100 -1.348 0.000 0.822 159 P CB 0.209 31.473 31.700 -0.726 0.000 0.784 160 C N -0.703 118.369 119.300 -0.380 0.000 2.413 160 C HA -0.051 4.464 4.460 0.091 0.000 0.277 160 C C 2.853 177.649 174.990 -0.322 0.000 1.265 160 C CA 1.764 60.530 59.018 -0.419 0.000 1.752 160 C CB -1.889 25.581 27.740 -0.449 0.000 1.998 160 C HN 0.265 nan 8.230 nan 0.000 0.489 161 G N -0.548 108.111 108.800 -0.236 0.000 2.404 161 G HA2 -0.184 3.831 3.960 0.091 0.000 0.215 161 G HA3 -0.184 3.831 3.960 0.091 0.000 0.215 161 G C 1.300 176.118 174.900 -0.136 0.000 1.174 161 G CA 1.182 46.221 45.100 -0.102 0.000 0.780 161 G HN 0.741 nan 8.290 nan 0.000 0.537 162 Y N 0.360 120.589 120.300 -0.118 0.000 2.373 162 Y HA 0.277 4.882 4.550 0.092 0.000 0.293 162 Y C 2.627 178.411 175.900 -0.192 0.000 1.129 162 Y CA 0.400 58.412 58.100 -0.146 0.000 1.226 162 Y CB -0.558 37.841 38.460 -0.103 0.000 1.000 162 Y HN 0.034 nan 8.280 nan 0.000 0.549 163 R N 0.234 120.692 120.500 -0.070 0.000 2.115 163 R HA -0.072 4.323 4.340 0.091 0.000 0.230 163 R C 2.078 178.248 176.300 -0.216 0.000 1.111 163 R CA 1.683 57.722 56.100 -0.101 0.000 0.976 163 R CB -0.494 29.703 30.300 -0.172 0.000 0.870 163 R HN 0.355 nan 8.270 nan 0.000 0.445 164 T N 1.076 115.455 114.554 -0.293 0.000 2.788 164 T HA -0.138 4.267 4.350 0.091 0.000 0.268 164 T C 1.684 176.066 174.700 -0.531 0.000 1.044 164 T CA 1.081 62.914 62.100 -0.446 0.000 1.139 164 T CB -0.068 68.493 68.868 -0.511 0.000 0.867 164 T HN 0.208 nan 8.240 nan 0.000 0.454 165 Q N 0.722 120.253 119.800 -0.448 0.000 2.079 165 Q HA 0.082 4.476 4.340 0.091 0.000 0.200 165 Q C 2.331 178.006 176.000 -0.542 0.000 0.974 165 Q CA 1.202 56.725 55.803 -0.465 0.000 0.840 165 Q CB -0.569 28.028 28.738 -0.236 0.000 0.898 165 Q HN 0.568 nan 8.270 nan 0.000 0.430 166 M N -0.058 119.343 119.600 -0.331 0.000 2.117 166 M HA -0.138 4.397 4.480 0.091 0.000 0.262 166 M C 2.308 178.435 176.300 -0.289 0.000 1.065 166 M CA 1.100 56.236 55.300 -0.274 0.000 1.114 166 M CB -0.433 32.074 32.600 -0.155 0.000 1.361 166 M HN -0.046 nan 8.290 nan 0.000 0.408 167 V N 0.931 120.682 119.914 -0.272 0.000 2.287 167 V HA -0.264 3.911 4.120 0.091 0.000 0.248 167 V C 2.316 178.323 176.094 -0.145 0.000 1.053 167 V CA 1.755 63.943 62.300 -0.188 0.000 1.027 167 V CB -0.665 31.064 31.823 -0.158 0.000 0.646 167 V HN 0.466 nan 8.190 nan 0.000 0.447 168 L N -0.528 120.527 121.223 -0.281 0.000 2.093 168 L HA -0.203 4.192 4.340 0.091 0.000 0.208 168 L C 2.616 179.308 176.870 -0.298 0.000 1.085 168 L CA 1.569 56.294 54.840 -0.193 0.000 0.755 168 L CB -0.526 41.401 42.059 -0.220 0.000 0.904 168 L HN 0.361 nan 8.230 nan 0.000 0.435 169 Q N 0.579 120.028 119.800 -0.585 0.000 2.079 169 Q HA -0.142 4.253 4.340 0.091 0.000 0.200 169 Q C 2.134 177.927 176.000 -0.346 0.000 0.974 169 Q CA 1.571 57.059 55.803 -0.525 0.000 0.840 169 Q CB -0.268 28.105 28.738 -0.607 0.000 0.898 169 Q HN 0.441 nan 8.270 nan 0.000 0.430 170 L N -0.180 120.904 121.223 -0.232 0.000 2.191 170 L HA -0.108 4.287 4.340 0.091 0.000 0.212 170 L C 2.286 179.148 176.870 -0.014 0.000 1.103 170 L CA 0.852 55.630 54.840 -0.103 0.000 0.769 170 L CB -0.636 41.406 42.059 -0.028 0.000 0.908 170 L HN 0.297 nan 8.230 nan 0.000 0.438 171 A N -0.040 122.804 122.820 0.040 0.000 1.933 171 A HA -0.217 4.158 4.320 0.091 0.000 0.218 171 A C 2.157 179.810 177.584 0.114 0.000 1.175 171 A CA 1.550 53.708 52.037 0.200 0.000 0.628 171 A CB -0.351 18.840 19.000 0.318 0.000 0.814 171 A HN 0.470 nan 8.150 nan 0.000 0.444 172 E N -0.080 120.105 120.200 -0.025 0.000 2.110 172 E HA -0.150 4.254 4.350 0.091 0.000 0.193 172 E C 1.917 178.505 176.600 -0.020 0.000 0.988 172 E CA 1.148 57.518 56.400 -0.050 0.000 0.804 172 E CB -0.300 29.346 29.700 -0.090 0.000 0.745 172 E HN 0.671 nan 8.360 nan 0.000 0.458 173 L N -0.179 121.025 121.223 -0.032 0.000 2.044 173 L HA -0.155 4.239 4.340 0.091 0.000 0.205 173 L C 2.592 179.481 176.870 0.032 0.000 1.075 173 L CA 1.079 55.928 54.840 0.015 0.000 0.747 173 L CB -0.623 41.450 42.059 0.024 0.000 0.903 173 L HN 0.146 nan 8.230 nan 0.000 0.435 174 Y N 0.346 120.580 120.300 -0.111 0.000 2.145 174 Y HA -0.269 4.336 4.550 0.092 0.000 0.286 174 Y C 2.198 177.943 175.900 -0.259 0.000 1.145 174 Y CA 1.489 59.459 58.100 -0.217 0.000 1.148 174 Y CB -0.461 37.777 38.460 -0.369 0.000 0.981 174 Y HN 0.045 nan 8.280 nan 0.000 0.507 175 Y N 0.439 120.672 120.300 -0.113 0.000 2.490 175 Y HA 0.113 4.718 4.550 0.091 0.000 0.281 175 Y C 0.573 176.376 175.900 -0.163 0.000 1.174 175 Y CA 0.107 58.079 58.100 -0.213 0.000 1.295 175 Y CB 0.124 38.433 38.460 -0.252 0.000 1.062 175 Y HN -0.180 nan 8.280 nan 0.000 0.522 176 K N 1.825 122.218 120.400 -0.011 0.000 3.257 176 K HA -0.230 4.145 4.320 0.091 0.000 0.270 176 K C -1.216 175.389 176.600 0.008 0.000 0.984 176 K CA 0.916 57.200 56.287 -0.004 0.000 0.739 176 K CB -1.357 31.131 32.500 -0.019 0.000 1.351 176 K HN 0.429 nan 8.250 nan 0.000 0.463 177 D N 0.306 120.703 120.400 -0.005 0.000 2.402 177 D HA 0.196 4.891 4.640 0.091 0.000 0.252 177 D C -1.975 174.310 176.300 -0.025 0.000 1.294 177 D CA -1.750 52.233 54.000 -0.029 0.000 0.948 177 D CB 1.398 42.138 40.800 -0.101 0.000 1.202 177 D HN -0.068 nan 8.370 nan 0.000 0.561 178 P HA 0.029 nan 4.420 nan 0.000 0.253 178 P C 0.822 178.142 177.300 0.032 0.000 1.281 178 P CA 0.337 63.458 63.100 0.035 0.000 0.792 178 P CB 0.036 31.771 31.700 0.059 0.000 1.193 179 T N -4.721 109.838 114.554 0.009 0.000 3.001 179 T HA 0.174 4.579 4.350 0.091 0.000 0.251 179 T C 1.760 176.472 174.700 0.020 0.000 1.040 179 T CA -0.068 62.041 62.100 0.015 0.000 0.985 179 T CB -0.736 68.138 68.868 0.011 0.000 1.011 179 T HN -0.083 nan 8.240 nan 0.000 0.509 180 I N 0.238 120.803 120.570 -0.008 0.000 2.099 180 I HA -0.151 4.074 4.170 0.091 0.000 0.239 180 I C 2.411 178.594 176.117 0.111 0.000 1.066 180 I CA 1.827 63.125 61.300 -0.003 0.000 1.324 180 I CB -0.514 37.400 38.000 -0.144 0.000 1.037 180 I HN 0.173 nan 8.210 nan 0.000 0.401 181 Y N 1.627 121.905 120.300 -0.037 0.000 2.242 181 Y HA -0.261 4.344 4.550 0.092 0.000 0.291 181 Y C 2.181 178.087 175.900 0.010 0.000 1.137 181 Y CA 1.656 59.744 58.100 -0.021 0.000 1.181 181 Y CB -0.543 37.882 38.460 -0.057 0.000 0.989 181 Y HN 0.243 nan 8.280 nan 0.000 0.527 182 D N -0.435 119.962 120.400 -0.005 0.000 2.097 182 D HA -0.184 4.511 4.640 0.091 0.000 0.195 182 D C 1.657 177.922 176.300 -0.059 0.000 0.989 182 D CA 1.673 55.621 54.000 -0.087 0.000 0.827 182 D CB -0.219 40.567 40.800 -0.022 0.000 0.966 182 D HN 0.256 nan 8.370 nan 0.000 0.456 183 N N -0.359 118.348 118.700 0.012 0.000 2.216 183 N HA -0.037 4.758 4.740 0.091 0.000 0.183 183 N C 1.896 177.505 175.510 0.165 0.000 1.017 183 N CA 0.490 53.574 53.050 0.057 0.000 0.861 183 N CB -0.172 38.353 38.487 0.065 0.000 0.986 183 N HN 0.314 nan 8.380 nan 0.000 0.428 184 L N -0.527 120.791 121.223 0.159 0.000 2.162 184 L HA 0.039 4.433 4.340 0.091 0.000 0.205 184 L C 1.630 178.653 176.870 0.253 0.000 1.086 184 L CA 0.684 55.662 54.840 0.229 0.000 0.778 184 L CB 0.121 42.322 42.059 0.238 0.000 0.928 184 L HN -0.035 nan 8.230 nan 0.000 0.446 185 V N -1.483 118.476 119.914 0.075 0.000 3.058 185 V HA 0.017 4.192 4.120 0.091 0.000 0.233 185 V C 1.996 178.014 176.094 -0.126 0.000 1.255 185 V CA 0.087 62.389 62.300 0.004 0.000 1.267 185 V CB 0.422 32.169 31.823 -0.127 0.000 1.049 185 V HN 0.163 nan 8.190 nan 0.000 0.486 186 L N 0.256 121.276 121.223 -0.339 0.000 2.083 186 L HA -0.146 4.249 4.340 0.091 0.000 0.209 186 L C 2.161 178.932 176.870 -0.164 0.000 1.083 186 L CA 1.707 56.388 54.840 -0.266 0.000 0.752 186 L CB -0.626 41.257 42.059 -0.294 0.000 0.899 186 L HN 0.312 nan 8.230 nan 0.000 0.433 187 K N -1.072 119.213 120.400 -0.191 0.000 2.487 187 K HA 0.003 4.378 4.320 0.091 0.000 0.192 187 K C 0.638 176.948 176.600 -0.483 0.000 1.027 187 K CA 0.381 56.483 56.287 -0.309 0.000 1.054 187 K CB 0.145 32.428 32.500 -0.363 0.000 0.824 187 K HN 0.401 nan 8.250 nan 0.000 0.510 188 H N -0.791 118.266 119.070 -0.021 0.000 2.767 188 H HA 0.168 4.779 4.556 0.091 0.000 0.260 188 H C -0.017 175.315 175.328 0.007 0.000 1.172 188 H CA -0.005 56.046 56.048 0.004 0.000 1.048 188 H CB 0.742 30.523 29.762 0.032 0.000 1.697 188 H HN 0.113 nan 8.280 nan 0.000 0.606 189 S N 0.514 116.247 115.700 0.055 0.000 2.703 189 S HA 0.102 4.626 4.470 0.091 0.000 0.273 189 S C -0.047 174.555 174.600 0.003 0.000 1.178 189 S CA -0.885 57.343 58.200 0.046 0.000 0.838 189 S CB 1.371 64.621 63.200 0.083 0.000 1.178 189 S HN 0.219 nan 8.310 nan 0.000 0.494 190 N N 0.178 118.884 118.700 0.010 0.000 2.279 190 N HA 0.256 5.050 4.740 0.091 0.000 0.226 190 N C -0.253 175.256 175.510 -0.002 0.000 1.126 190 N CA -0.372 52.676 53.050 -0.003 0.000 0.846 190 N CB -0.440 38.047 38.487 0.001 0.000 1.050 190 N HN 0.693 nan 8.380 nan 0.000 0.502 191 I N 0.610 121.177 120.570 -0.005 0.000 2.575 191 I HA 0.142 4.367 4.170 0.091 0.000 0.285 191 I C 0.482 176.584 176.117 -0.025 0.000 1.085 191 I CA -0.087 61.212 61.300 -0.002 0.000 1.403 191 I CB 0.748 38.751 38.000 0.005 0.000 1.409 191 I HN -0.076 nan 8.210 nan 0.000 0.557 192 K N 3.978 124.382 120.400 0.006 0.000 2.444 192 K HA 0.796 5.171 4.320 0.091 0.000 0.252 192 K C -1.574 175.060 176.600 0.058 0.000 0.993 192 K CA -0.824 55.469 56.287 0.010 0.000 0.847 192 K CB 2.843 35.347 32.500 0.007 0.000 1.340 192 K HN 0.223 nan 8.250 nan 0.000 0.446 193 V N 1.347 121.304 119.914 0.072 0.000 2.760 193 V HA 0.293 4.467 4.120 0.091 0.000 0.309 193 V C -1.113 175.032 176.094 0.086 0.000 1.077 193 V CA -0.892 61.482 62.300 0.123 0.000 0.910 193 V CB 2.023 33.979 31.823 0.222 0.000 1.008 193 V HN 0.709 nan 8.190 nan 0.000 0.424 194 E N 2.904 123.146 120.200 0.070 0.000 2.158 194 E HA 0.534 4.939 4.350 0.091 0.000 0.271 194 E C -1.120 175.471 176.600 -0.015 0.000 0.911 194 E CA -0.600 55.813 56.400 0.021 0.000 0.767 194 E CB 2.453 32.156 29.700 0.006 0.000 1.120 194 E HN 0.663 nan 8.360 nan 0.000 0.405 195 E N 2.778 122.930 120.200 -0.079 0.000 2.171 195 E HA 0.427 4.832 4.350 0.091 0.000 0.271 195 E C -0.782 175.705 176.600 -0.189 0.000 0.916 195 E CA -0.846 55.407 56.400 -0.244 0.000 0.774 195 E CB 1.415 30.929 29.700 -0.311 0.000 1.128 195 E HN 0.310 nan 8.360 nan 0.000 0.403 196 N N 2.792 121.363 118.700 -0.214 0.000 2.493 196 N HA 0.116 4.911 4.740 0.091 0.000 0.279 196 N C -1.039 174.396 175.510 -0.125 0.000 1.082 196 N CA -0.571 52.400 53.050 -0.131 0.000 0.963 196 N CB 1.454 39.893 38.487 -0.080 0.000 1.627 196 N HN 0.498 nan 8.380 nan 0.000 0.499 197 N N 1.075 119.717 118.700 -0.096 0.000 2.735 197 N HA -0.212 4.582 4.740 0.091 0.000 0.248 197 N C 0.892 176.358 175.510 -0.072 0.000 1.083 197 N CA 1.463 54.473 53.050 -0.067 0.000 0.703 197 N CB -1.094 37.368 38.487 -0.042 0.000 1.005 197 N HN 1.064 nan 8.380 nan 0.000 0.550 198 G N -1.819 106.908 108.800 -0.121 0.000 2.179 198 G HA2 -0.355 3.660 3.960 0.091 0.000 0.260 198 G HA3 -0.355 3.660 3.960 0.091 0.000 0.260 198 G C 0.300 175.144 174.900 -0.093 0.000 0.977 198 G CA 1.349 46.394 45.100 -0.092 0.000 0.641 198 G HN 1.094 nan 8.290 nan 0.000 0.533 199 T N -2.031 112.426 114.554 -0.162 0.000 2.950 199 T HA 0.753 5.158 4.350 0.091 0.000 0.288 199 T C -0.649 173.909 174.700 -0.238 0.000 1.035 199 T CA -0.890 61.184 62.100 -0.044 0.000 1.028 199 T CB 2.367 71.242 68.868 0.011 0.000 1.109 199 T HN 0.447 nan 8.240 nan 0.000 0.514 200 Y N -0.102 120.205 120.300 0.011 0.000 2.462 200 Y HA 0.702 5.307 4.550 0.091 0.000 0.346 200 Y C -0.713 175.187 175.900 -0.000 0.000 0.976 200 Y CA -1.585 56.520 58.100 0.009 0.000 1.044 200 Y CB 1.996 40.461 38.460 0.009 0.000 1.230 200 Y HN 0.672 nan 8.280 nan 0.000 0.455 201 L N 4.565 125.871 121.223 0.139 0.000 2.372 201 L HA 0.617 5.012 4.340 0.091 0.000 0.273 201 L C -1.283 175.638 176.870 0.084 0.000 0.989 201 L CA -0.524 54.361 54.840 0.075 0.000 0.841 201 L CB 0.655 42.733 42.059 0.030 0.000 1.225 201 L HN 0.558 nan 8.230 nan 0.000 0.414 202 I N 5.940 126.550 120.570 0.065 0.000 2.371 202 I HA 0.236 4.461 4.170 0.091 0.000 0.290 202 I C -0.455 175.687 176.117 0.041 0.000 1.028 202 I CA -0.277 61.072 61.300 0.082 0.000 1.345 202 I CB 0.817 38.855 38.000 0.063 0.000 1.407 202 I HN 0.450 nan 8.210 nan 0.000 0.501 203 L N 7.485 128.737 121.223 0.049 0.000 2.264 203 L HA 0.410 4.805 4.340 0.091 0.000 0.287 203 L C -0.507 176.377 176.870 0.023 0.000 1.039 203 L CA -0.688 54.165 54.840 0.022 0.000 0.829 203 L CB 1.132 43.202 42.059 0.018 0.000 1.211 203 L HN 0.310 nan 8.230 nan 0.000 0.427 204 V N 5.527 125.449 119.914 0.012 0.000 2.350 204 V HA 0.316 4.490 4.120 0.091 0.000 0.276 204 V C -1.759 174.342 176.094 0.012 0.000 1.028 204 V CA -1.568 60.744 62.300 0.020 0.000 0.860 204 V CB 1.275 33.112 31.823 0.024 0.000 0.990 204 V HN 0.570 nan 8.190 nan 0.000 0.453 205 P HA 0.128 nan 4.420 nan 0.000 0.274 205 P C 0.539 177.843 177.300 0.007 0.000 1.231 205 P CA -0.388 62.716 63.100 0.007 0.000 0.790 205 P CB 1.479 33.183 31.700 0.007 0.000 0.951 206 K N 1.532 121.933 120.400 0.001 0.000 2.044 206 K HA -0.177 4.198 4.320 0.091 0.000 0.210 206 K C 0.821 177.421 176.600 -0.001 0.000 1.049 206 K CA 1.437 57.723 56.287 -0.002 0.000 0.927 206 K CB 0.011 32.508 32.500 -0.006 0.000 0.713 206 K HN 0.514 nan 8.250 nan 0.000 0.443 207 E N 1.521 121.720 120.200 -0.002 0.000 2.035 207 E HA 0.079 4.484 4.350 0.091 0.000 0.271 207 E C -1.357 175.244 176.600 0.002 0.000 0.953 207 E CA -0.533 55.864 56.400 -0.004 0.000 0.777 207 E CB 0.633 30.328 29.700 -0.008 0.000 1.104 207 E HN 0.118 nan 8.360 nan 0.000 0.408 208 L N 4.640 125.868 121.223 0.008 0.000 2.360 208 L HA 0.253 4.648 4.340 0.091 0.000 0.276 208 L C -0.743 176.130 176.870 0.005 0.000 1.121 208 L CA 0.413 55.265 54.840 0.020 0.000 0.845 208 L CB 1.059 43.144 42.059 0.043 0.000 1.143 208 L HN 0.436 nan 8.230 nan 0.000 0.452 209 D N 4.211 124.617 120.400 0.010 0.000 2.492 209 D HA 0.514 5.209 4.640 0.091 0.000 0.248 209 D C -1.088 175.219 176.300 0.011 0.000 1.101 209 D CA -0.248 53.751 54.000 -0.002 0.000 0.840 209 D CB 1.615 42.413 40.800 -0.003 0.000 1.209 209 D HN 0.404 nan 8.370 nan 0.000 0.524 210 V N 0.967 120.879 119.914 -0.003 0.000 3.001 210 V HA 0.625 4.800 4.120 0.091 0.000 0.314 210 V C -0.403 175.696 176.094 0.008 0.000 1.099 210 V CA -1.068 61.240 62.300 0.015 0.000 0.989 210 V CB 1.885 33.699 31.823 -0.014 0.000 1.040 210 V HN 0.459 nan 8.190 nan 0.000 0.434 211 D N 2.357 122.790 120.400 0.054 0.000 2.359 211 D HA 0.177 4.872 4.640 0.091 0.000 0.250 211 D C 1.474 177.779 176.300 0.009 0.000 1.264 211 D CA 0.610 54.647 54.000 0.062 0.000 0.911 211 D CB 1.291 42.197 40.800 0.178 0.000 1.056 211 D HN 0.952 nan 8.370 nan 0.000 0.499 212 T N 0.932 115.476 114.554 -0.017 0.000 3.098 212 T HA -0.103 4.302 4.350 0.091 0.000 0.266 212 T C 1.110 175.812 174.700 0.004 0.000 1.145 212 T CA 0.408 62.484 62.100 -0.040 0.000 1.092 212 T CB -0.124 68.707 68.868 -0.061 0.000 0.908 212 T HN 0.285 nan 8.240 nan 0.000 0.526 213 N N 0.754 119.464 118.700 0.016 0.000 2.467 213 N HA 0.106 4.901 4.740 0.091 0.000 0.184 213 N C 1.520 177.036 175.510 0.009 0.000 1.106 213 N CA 0.625 53.693 53.050 0.030 0.000 0.892 213 N CB 0.320 38.829 38.487 0.036 0.000 0.969 213 N HN 0.435 nan 8.380 nan 0.000 0.454 214 K N -0.010 120.367 120.400 -0.038 0.000 2.424 214 K HA 0.305 4.680 4.320 0.091 0.000 0.200 214 K C -0.198 176.366 176.600 -0.061 0.000 1.279 214 K CA 0.447 56.664 56.287 -0.117 0.000 0.918 214 K CB 0.656 32.892 32.500 -0.440 0.000 1.287 214 K HN -0.109 nan 8.250 nan 0.000 0.502 215 L N 1.831 123.012 121.223 -0.071 0.000 2.333 215 L HA 0.464 4.859 4.340 0.091 0.000 0.280 215 L C -1.080 175.672 176.870 -0.197 0.000 1.004 215 L CA -0.992 53.764 54.840 -0.140 0.000 0.820 215 L CB 1.626 43.587 42.059 -0.163 0.000 1.247 215 L HN -0.035 nan 8.230 nan 0.000 0.416 216 F N 4.497 124.179 119.950 -0.447 0.000 2.334 216 F HA 0.576 5.158 4.527 0.091 0.000 0.367 216 F C -0.521 174.918 175.800 -0.601 0.000 1.115 216 F CA -0.490 57.225 58.000 -0.476 0.000 1.116 216 F CB 1.032 39.661 39.000 -0.619 0.000 1.230 216 F HN 0.069 nan 8.300 nan 0.000 0.484 217 V N 6.613 126.154 119.914 -0.623 0.000 2.604 217 V HA 0.685 4.859 4.120 0.091 0.000 0.305 217 V C -0.356 175.518 176.094 -0.368 0.000 1.043 217 V CA -0.826 61.185 62.300 -0.482 0.000 0.888 217 V CB 1.804 33.369 31.823 -0.430 0.000 0.995 217 V HN 0.602 nan 8.190 nan 0.000 0.429 218 R N 1.255 121.641 120.500 -0.189 0.000 2.855 218 R HA 0.500 4.895 4.340 0.091 0.000 0.266 218 R C 1.212 177.482 176.300 -0.050 0.000 1.034 218 R CA -0.551 55.481 56.100 -0.113 0.000 0.944 218 R CB 1.509 31.789 30.300 -0.033 0.000 1.219 218 R HN 0.664 nan 8.270 nan 0.000 0.474 219 S N 0.527 116.204 115.700 -0.038 0.000 2.359 219 S HA -0.165 4.360 4.470 0.091 0.000 0.223 219 S C 0.436 175.032 174.600 -0.008 0.000 1.039 219 S CA 1.774 59.960 58.200 -0.024 0.000 1.042 219 S CB 0.037 63.218 63.200 -0.032 0.000 0.915 219 S HN 0.497 nan 8.310 nan 0.000 0.439 220 K N 0.186 120.586 120.400 0.001 0.000 2.395 220 K HA 0.393 4.768 4.320 0.091 0.000 0.247 220 K C 0.978 177.598 176.600 0.033 0.000 0.973 220 K CA -0.588 55.706 56.287 0.012 0.000 0.828 220 K CB 1.107 33.612 32.500 0.009 0.000 1.272 220 K HN 0.020 nan 8.250 nan 0.000 0.439 221 E N 1.484 121.707 120.200 0.038 0.000 2.130 221 E HA -0.239 4.165 4.350 0.091 0.000 0.196 221 E C 1.253 177.888 176.600 0.059 0.000 0.998 221 E CA 2.590 59.019 56.400 0.048 0.000 0.806 221 E CB -1.164 28.545 29.700 0.015 0.000 0.738 221 E HN 0.852 nan 8.360 nan 0.000 0.459 222 T N -1.083 113.507 114.554 0.060 0.000 3.007 222 T HA -0.085 4.319 4.350 0.091 0.000 0.270 222 T C 1.137 175.851 174.700 0.023 0.000 1.107 222 T CA 1.118 63.236 62.100 0.031 0.000 1.118 222 T CB -0.169 68.734 68.868 0.059 0.000 0.889 222 T HN -0.023 nan 8.240 nan 0.000 0.506 223 D N 1.194 121.623 120.400 0.048 0.000 2.348 223 D HA 0.101 4.795 4.640 0.091 0.000 0.216 223 D C 1.673 178.044 176.300 0.118 0.000 0.970 223 D CA 0.473 54.512 54.000 0.065 0.000 0.889 223 D CB -0.063 40.771 40.800 0.056 0.000 0.912 223 D HN 0.442 nan 8.370 nan 0.000 0.524 224 L N -0.115 121.188 121.223 0.133 0.000 2.567 224 L HA 0.119 4.514 4.340 0.091 0.000 0.225 224 L C 2.133 179.112 176.870 0.181 0.000 1.119 224 L CA -0.006 54.978 54.840 0.239 0.000 0.871 224 L CB 0.080 42.291 42.059 0.253 0.000 1.036 224 L HN -0.036 nan 8.230 nan 0.000 0.459 225 L N 0.112 121.354 121.223 0.032 0.000 1.994 225 L HA -0.178 4.217 4.340 0.091 0.000 0.208 225 L C 2.953 179.773 176.870 -0.083 0.000 1.071 225 L CA 1.413 56.204 54.840 -0.082 0.000 0.745 225 L CB -0.761 41.148 42.059 -0.249 0.000 0.892 225 L HN 0.272 nan 8.230 nan 0.000 0.431 226 A N 0.373 123.169 122.820 -0.041 0.000 1.883 226 A HA -0.142 4.232 4.320 0.091 0.000 0.217 226 A C 0.063 177.610 177.584 -0.062 0.000 1.186 226 A CA 1.898 53.915 52.037 -0.034 0.000 0.624 226 A CB -1.856 17.148 19.000 0.007 0.000 0.822 226 A HN 0.287 nan 8.150 nan 0.000 0.444 227 P HA -0.120 nan 4.420 nan 0.000 0.217 227 P C 1.671 178.734 177.300 -0.396 0.000 1.150 227 P CA 0.852 63.877 63.100 -0.124 0.000 0.832 227 P CB -0.067 31.601 31.700 -0.052 0.000 0.787 228 L N 0.433 121.339 121.223 -0.528 0.000 2.017 228 L HA -0.166 4.229 4.340 0.091 0.000 0.208 228 L C 1.975 178.545 176.870 -0.501 0.000 1.073 228 L CA 1.979 56.271 54.840 -0.913 0.000 0.745 228 L CB -1.236 40.397 42.059 -0.710 0.000 0.894 228 L HN -0.072 nan 8.230 nan 0.000 0.432 229 E N -0.442 119.581 120.200 -0.294 0.000 2.204 229 E HA -0.153 4.252 4.350 0.091 0.000 0.195 229 E C 1.936 178.432 176.600 -0.174 0.000 0.990 229 E CA 0.936 57.220 56.400 -0.193 0.000 0.821 229 E CB -0.265 29.366 29.700 -0.114 0.000 0.750 229 E HN 0.651 nan 8.360 nan 0.000 0.477 230 A N 0.300 123.011 122.820 -0.181 0.000 2.238 230 A HA 0.254 4.629 4.320 0.091 0.000 0.208 230 A C 1.679 179.162 177.584 -0.168 0.000 1.177 230 A CA 0.713 52.668 52.037 -0.138 0.000 0.804 230 A CB -0.224 18.719 19.000 -0.096 0.000 0.823 230 A HN 0.307 nan 8.150 nan 0.000 0.482 231 G N -1.757 106.887 108.800 -0.260 0.000 2.147 231 G HA2 -0.075 3.940 3.960 0.091 0.000 0.244 231 G HA3 -0.075 3.940 3.960 0.091 0.000 0.244 231 G C 1.022 175.776 174.900 -0.243 0.000 1.005 231 G CA 0.802 45.743 45.100 -0.266 0.000 0.713 231 G HN 1.348 nan 8.290 nan 0.000 0.515 232 A N -0.827 121.819 122.820 -0.290 0.000 1.969 232 A HA 0.512 4.887 4.320 0.091 0.000 0.218 232 A C 0.948 178.466 177.584 -0.110 0.000 1.169 232 A CA 1.853 53.780 52.037 -0.182 0.000 0.635 232 A CB -0.260 18.589 19.000 -0.252 0.000 0.810 232 A HN 1.777 nan 8.150 nan 0.000 0.445 233 F N -4.626 115.111 119.950 -0.356 0.000 2.715 233 F HA 0.616 5.197 4.527 0.091 0.000 0.318 233 F C -0.042 175.634 175.800 -0.207 0.000 1.141 233 F CA -0.953 56.903 58.000 -0.241 0.000 0.950 233 F CB 0.485 39.322 39.000 -0.272 0.000 1.374 233 F HN -0.137 nan 8.300 nan 0.000 0.477 234 D N -0.651 119.751 120.400 0.003 0.000 2.369 234 D HA 0.054 4.749 4.640 0.091 0.000 0.231 234 D C -0.634 175.327 176.300 -0.565 0.000 0.967 234 D CA 1.497 55.322 54.000 -0.290 0.000 0.905 234 D CB 0.299 41.042 40.800 -0.096 0.000 1.044 234 D HN 0.355 nan 8.370 nan 0.000 0.487 235 Y N 0.172 120.611 120.300 0.232 0.000 2.425 235 Y HA 0.439 5.044 4.550 0.091 0.000 0.344 235 Y C -0.564 175.538 175.900 0.337 0.000 0.969 235 Y CA -1.137 57.078 58.100 0.192 0.000 1.052 235 Y CB 2.156 40.671 38.460 0.091 0.000 1.215 235 Y HN -0.207 nan 8.280 nan 0.000 0.451 236 L N 3.724 125.153 121.223 0.343 0.000 2.333 236 L HA 0.621 5.016 4.340 0.091 0.000 0.280 236 L C -1.741 175.186 176.870 0.096 0.000 1.004 236 L CA -0.709 54.347 54.840 0.361 0.000 0.820 236 L CB 0.410 42.708 42.059 0.399 0.000 1.247 236 L HN 0.429 nan 8.230 nan 0.000 0.416 237 F N 6.622 126.691 119.950 0.199 0.000 2.445 237 F HA 0.585 5.167 4.527 0.091 0.000 0.359 237 F C 0.377 176.159 175.800 -0.030 0.000 1.101 237 F CA 0.266 58.309 58.000 0.072 0.000 1.177 237 F CB 0.863 39.902 39.000 0.065 0.000 1.110 237 F HN 0.465 nan 8.300 nan 0.000 0.522 238 I N 2.098 122.675 120.570 0.012 0.000 3.099 238 I HA 0.301 4.526 4.170 0.091 0.000 0.308 238 I C -1.280 174.724 176.117 -0.189 0.000 1.405 238 I CA -0.997 60.219 61.300 -0.139 0.000 0.953 238 I CB 1.677 39.659 38.000 -0.029 0.000 1.324 238 I HN 0.287 nan 8.210 nan 0.000 0.495 239 Y N 3.236 123.527 120.300 -0.014 0.000 2.597 239 Y HA 0.035 4.641 4.550 0.094 0.000 0.336 239 Y C 1.466 177.288 175.900 -0.130 0.000 1.216 239 Y CA 0.316 58.387 58.100 -0.049 0.000 1.463 239 Y CB 0.500 38.963 38.460 0.006 0.000 1.303 239 Y HN 0.488 nan 8.280 nan 0.000 0.576 240 K N 1.094 121.476 120.400 -0.030 0.000 2.103 240 K HA -0.227 4.148 4.320 0.091 0.000 0.207 240 K C 2.107 178.617 176.600 -0.151 0.000 1.048 240 K CA 1.796 57.926 56.287 -0.262 0.000 0.930 240 K CB -0.151 32.206 32.500 -0.238 0.000 0.716 240 K HN 0.837 nan 8.250 nan 0.000 0.444 241 S N 0.066 115.744 115.700 -0.037 0.000 2.359 241 S HA -0.130 4.395 4.470 0.091 0.000 0.224 241 S C 2.039 176.643 174.600 0.006 0.000 1.035 241 S CA 1.515 59.695 58.200 -0.033 0.000 1.018 241 S CB -0.720 62.443 63.200 -0.061 0.000 0.876 241 S HN 0.137 nan 8.310 nan 0.000 0.448 242 V N 2.719 122.684 119.914 0.085 0.000 2.358 242 V HA -0.077 4.098 4.120 0.091 0.000 0.246 242 V C 3.174 179.359 176.094 0.153 0.000 1.047 242 V CA 1.555 63.954 62.300 0.164 0.000 1.035 242 V CB -1.606 30.346 31.823 0.215 0.000 0.658 242 V HN 0.684 nan 8.190 nan 0.000 0.452 243 A N 0.455 123.297 122.820 0.037 0.000 1.902 243 A HA -0.229 4.146 4.320 0.091 0.000 0.217 243 A C 2.099 179.715 177.584 0.053 0.000 1.181 243 A CA 2.041 54.092 52.037 0.023 0.000 0.623 243 A CB -0.632 18.295 19.000 -0.122 0.000 0.818 243 A HN 0.581 nan 8.150 nan 0.000 0.443 244 N N -0.316 118.391 118.700 0.012 0.000 2.244 244 N HA -0.128 4.666 4.740 0.091 0.000 0.183 244 N C 1.863 177.265 175.510 -0.179 0.000 1.016 244 N CA 1.361 54.418 53.050 0.011 0.000 0.866 244 N CB -0.354 38.157 38.487 0.040 0.000 0.980 244 N HN 0.668 nan 8.380 nan 0.000 0.430 245 Q N -0.274 119.416 119.800 -0.183 0.000 2.167 245 Q HA -0.047 4.347 4.340 0.091 0.000 0.202 245 Q C 0.661 176.271 176.000 -0.650 0.000 0.970 245 Q CA 0.930 56.511 55.803 -0.370 0.000 0.855 245 Q CB 0.039 28.608 28.738 -0.281 0.000 0.911 245 Q HN 0.548 nan 8.270 nan 0.000 0.438 246 H N -0.755 118.163 119.070 -0.252 0.000 2.505 246 H HA 0.102 4.714 4.556 0.094 0.000 0.289 246 H C -0.401 174.862 175.328 -0.108 0.000 1.052 246 H CA -0.006 55.939 56.048 -0.172 0.000 1.156 246 H CB 0.454 30.184 29.762 -0.054 0.000 1.507 246 H HN 0.317 nan 8.280 nan 0.000 0.548 247 H N -0.273 118.833 119.070 0.061 0.000 2.713 247 H HA -0.162 4.448 4.556 0.090 0.000 0.311 247 H C 0.046 175.383 175.328 0.015 0.000 1.175 247 H CA 0.398 56.465 56.048 0.031 0.000 1.143 247 H CB -2.189 27.575 29.762 0.002 0.000 1.434 247 H HN 0.366 nan 8.280 nan 0.000 0.418 248 L N 0.453 121.734 121.223 0.095 0.000 2.357 248 L HA 0.277 4.672 4.340 0.091 0.000 0.273 248 L C 1.139 177.988 176.870 -0.035 0.000 1.080 248 L CA -0.452 54.393 54.840 0.009 0.000 0.803 248 L CB 1.221 43.285 42.059 0.009 0.000 1.174 248 L HN -0.011 nan 8.230 nan 0.000 0.443 249 K N 1.723 121.949 120.400 -0.290 0.000 2.202 249 K HA 0.451 4.826 4.320 0.091 0.000 0.264 249 K C -1.290 174.995 176.600 -0.525 0.000 1.010 249 K CA -0.248 55.722 56.287 -0.528 0.000 0.940 249 K CB 1.096 33.088 32.500 -0.847 0.000 0.983 249 K HN 0.455 nan 8.250 nan 0.000 0.475 250 Y N -1.625 118.485 120.300 -0.316 0.000 2.624 250 Y HA 0.440 5.044 4.550 0.090 0.000 0.334 250 Y C -1.376 174.612 175.900 0.147 0.000 1.155 250 Y CA -1.491 56.584 58.100 -0.041 0.000 1.046 250 Y CB 0.685 39.118 38.460 -0.045 0.000 1.316 250 Y HN 0.175 nan 8.280 nan 0.000 0.457 251 I N 2.636 123.444 120.570 0.397 0.000 2.359 251 I HA 0.287 4.512 4.170 0.091 0.000 0.294 251 I C -0.045 176.172 176.117 0.167 0.000 0.987 251 I CA -0.888 60.540 61.300 0.214 0.000 1.225 251 I CB 1.408 39.469 38.000 0.102 0.000 1.366 251 I HN 0.776 nan 8.210 nan 0.000 0.466 252 E N 5.889 126.178 120.200 0.147 0.000 2.354 252 E HA 0.421 4.826 4.350 0.091 0.000 0.269 252 E C -0.758 175.819 176.600 -0.038 0.000 1.036 252 E CA -0.446 56.018 56.400 0.108 0.000 0.876 252 E CB 1.405 31.184 29.700 0.132 0.000 1.009 252 E HN 0.384 nan 8.360 nan 0.000 0.416 253 L N 3.535 124.700 121.223 -0.096 0.000 2.352 253 L HA 0.431 4.826 4.340 0.091 0.000 0.269 253 L C -2.194 174.616 176.870 -0.100 0.000 1.034 253 L CA -2.508 52.235 54.840 -0.162 0.000 0.806 253 L CB 0.884 42.793 42.059 -0.250 0.000 1.244 253 L HN 0.251 nan 8.230 nan 0.000 0.447 254 P HA 0.031 nan 4.420 nan 0.000 0.266 254 P C -0.107 176.966 177.300 -0.379 0.000 1.195 254 P CA 0.005 62.897 63.100 -0.346 0.000 0.768 254 P CB 0.496 31.724 31.700 -0.787 0.000 0.838 255 K N 1.699 121.790 120.400 -0.514 0.000 2.209 255 K HA -0.182 4.193 4.320 0.091 0.000 0.204 255 K C 1.170 177.379 176.600 -0.651 0.000 1.048 255 K CA 1.452 57.342 56.287 -0.662 0.000 0.940 255 K CB -0.091 31.661 32.500 -1.247 0.000 0.729 255 K HN 0.478 nan 8.250 nan 0.000 0.451 256 E N 0.300 120.106 120.200 -0.657 0.000 2.478 256 E HA -0.125 4.280 4.350 0.091 0.000 0.198 256 E C 1.327 177.939 176.600 0.021 0.000 1.046 256 E CA 0.763 56.985 56.400 -0.298 0.000 0.870 256 E CB 0.062 29.575 29.700 -0.313 0.000 0.818 256 E HN 0.486 nan 8.360 nan 0.000 0.527 257 I N -3.580 116.957 120.570 -0.056 0.000 4.864 257 I HA 0.171 4.396 4.170 0.091 0.000 0.337 257 I C 0.815 176.872 176.117 -0.101 0.000 1.283 257 I CA -0.210 61.084 61.300 -0.010 0.000 1.350 257 I CB -0.058 37.932 38.000 -0.016 0.000 1.412 257 I HN -0.113 nan 8.210 nan 0.000 0.487 258 N N 2.808 121.456 118.700 -0.087 0.000 2.521 258 N HA 0.021 4.816 4.740 0.091 0.000 0.188 258 N C 0.916 176.326 175.510 -0.167 0.000 1.146 258 N CA 0.475 53.467 53.050 -0.097 0.000 0.893 258 N CB -0.515 37.958 38.487 -0.024 0.000 0.975 258 N HN 0.534 nan 8.380 nan 0.000 0.451 259 L N -2.381 118.563 121.223 -0.465 0.000 4.367 259 L HA -0.217 4.178 4.340 0.091 0.000 0.424 259 L C 1.229 178.029 176.870 -0.116 0.000 1.152 259 L CA 0.670 55.102 54.840 -0.680 0.000 0.974 259 L CB -1.911 39.874 42.059 -0.457 0.000 2.012 259 L HN 0.485 nan 8.230 nan 0.000 0.922 260 G N -1.848 106.993 108.800 0.068 0.000 2.986 260 G HA2 0.217 4.232 3.960 0.091 0.000 0.213 260 G HA3 0.217 4.232 3.960 0.091 0.000 0.213 260 G C 0.011 174.703 174.900 -0.346 0.000 1.156 260 G CA 0.142 45.163 45.100 -0.133 0.000 0.763 260 G HN 0.293 nan 8.290 nan 0.000 0.547 261 Y N 0.100 120.564 120.300 0.274 0.000 2.350 261 Y HA 0.337 4.943 4.550 0.093 0.000 0.338 261 Y C 0.878 176.920 175.900 0.236 0.000 0.961 261 Y CA -1.987 56.233 58.100 0.199 0.000 1.100 261 Y CB 1.098 39.632 38.460 0.123 0.000 1.179 261 Y HN 0.220 nan 8.280 nan 0.000 0.454 262 Y N -0.417 120.055 120.300 0.288 0.000 2.403 262 Y HA -0.095 4.509 4.550 0.090 0.000 0.291 262 Y C 1.119 177.091 175.900 0.119 0.000 1.143 262 Y CA 1.268 59.482 58.100 0.191 0.000 1.257 262 Y CB -0.381 38.151 38.460 0.121 0.000 0.984 262 Y HN 0.594 nan 8.280 nan 0.000 0.550 263 E N -0.643 119.378 120.200 -0.299 0.000 2.418 263 E HA -0.116 4.289 4.350 0.091 0.000 0.197 263 E C 0.288 176.639 176.600 -0.414 0.000 1.026 263 E CA 0.750 56.965 56.400 -0.309 0.000 0.862 263 E CB -0.172 29.259 29.700 -0.447 0.000 0.799 263 E HN 0.666 nan 8.360 nan 0.000 0.518 264 Y N -0.923 119.207 120.300 -0.284 0.000 2.584 264 Y HA 0.333 4.937 4.550 0.091 0.000 0.254 264 Y C 1.736 177.145 175.900 -0.820 0.000 1.177 264 Y CA -0.165 57.606 58.100 -0.548 0.000 1.216 264 Y CB 0.250 38.291 38.460 -0.699 0.000 1.172 264 Y HN 0.013 nan 8.280 nan 0.000 0.529 265 A N 0.649 123.304 122.820 -0.275 0.000 1.940 265 A HA -0.238 4.137 4.320 0.091 0.000 0.219 265 A C 2.094 179.658 177.584 -0.033 0.000 1.176 265 A CA 2.162 54.166 52.037 -0.054 0.000 0.631 265 A CB -0.502 18.577 19.000 0.131 0.000 0.814 265 A HN 0.563 nan 8.150 nan 0.000 0.446 266 D N -1.178 119.181 120.400 -0.070 0.000 2.178 266 D HA -0.114 4.581 4.640 0.091 0.000 0.202 266 D C 1.574 177.868 176.300 -0.011 0.000 0.974 266 D CA 1.746 55.732 54.000 -0.023 0.000 0.841 266 D CB -0.899 39.877 40.800 -0.039 0.000 0.953 266 D HN 0.330 nan 8.370 nan 0.000 0.478 267 T N -0.178 114.334 114.554 -0.069 0.000 2.809 267 T HA -0.040 4.365 4.350 0.091 0.000 0.260 267 T C 1.851 176.626 174.700 0.126 0.000 1.039 267 T CA 0.657 62.764 62.100 0.012 0.000 1.141 267 T CB -0.533 68.344 68.868 0.015 0.000 0.869 267 T HN 0.298 nan 8.240 nan 0.000 0.437 268 Y N 2.263 122.624 120.300 0.101 0.000 2.128 268 Y HA -0.194 4.410 4.550 0.091 0.000 0.284 268 Y C 2.452 178.388 175.900 0.059 0.000 1.154 268 Y CA 0.885 59.029 58.100 0.072 0.000 1.149 268 Y CB -0.324 38.189 38.460 0.089 0.000 0.976 268 Y HN 0.268 nan 8.280 nan 0.000 0.505 269 K N 1.321 121.856 120.400 0.224 0.000 2.585 269 K HA -0.120 4.255 4.320 0.091 0.000 0.194 269 K C 1.061 177.733 176.600 0.119 0.000 1.037 269 K CA 1.155 57.530 56.287 0.145 0.000 0.964 269 K CB -0.263 32.307 32.500 0.116 0.000 0.787 269 K HN 0.301 nan 8.250 nan 0.000 0.488 270 K N 0.878 121.360 120.400 0.135 0.000 2.486 270 K HA 0.060 4.434 4.320 0.091 0.000 0.194 270 K C -0.230 176.484 176.600 0.189 0.000 1.033 270 K CA 0.200 56.578 56.287 0.153 0.000 1.004 270 K CB 0.403 33.006 32.500 0.171 0.000 0.798 270 K HN -0.015 nan 8.250 nan 0.000 0.495 271 V N 0.708 120.700 119.914 0.130 0.000 2.656 271 V HA 0.621 4.795 4.120 0.091 0.000 0.307 271 V C -0.688 175.435 176.094 0.048 0.000 1.051 271 V CA -0.974 61.382 62.300 0.093 0.000 0.893 271 V CB 1.686 33.505 31.823 -0.008 0.000 0.999 271 V HN 0.128 nan 8.190 nan 0.000 0.426 272 A N 4.051 126.890 122.820 0.032 0.000 2.556 272 A HA 0.973 5.348 4.320 0.091 0.000 0.294 272 A C -1.655 175.904 177.584 -0.042 0.000 1.091 272 A CA -0.609 51.419 52.037 -0.016 0.000 0.704 272 A CB 1.951 20.946 19.000 -0.008 0.000 1.300 272 A HN 0.911 nan 8.150 nan 0.000 0.406 273 L N 0.545 121.707 121.223 -0.102 0.000 2.410 273 L HA 0.672 5.067 4.340 0.091 0.000 0.270 273 L C -0.561 176.224 176.870 -0.141 0.000 0.983 273 L CA -0.511 54.260 54.840 -0.115 0.000 0.822 273 L CB 1.797 43.762 42.059 -0.156 0.000 1.285 273 L HN 0.761 nan 8.230 nan 0.000 0.409 274 K N 4.792 125.139 120.400 -0.088 0.000 2.265 274 K HA 0.466 4.841 4.320 0.091 0.000 0.267 274 K C -1.147 175.409 176.600 -0.074 0.000 0.994 274 K CA -0.699 55.538 56.287 -0.083 0.000 0.860 274 K CB 1.128 33.600 32.500 -0.046 0.000 1.099 274 K HN 0.533 nan 8.250 nan 0.000 0.448 275 I N 6.779 127.294 120.570 -0.092 0.000 2.260 275 I HA 0.050 4.275 4.170 0.091 0.000 0.297 275 I C 0.972 177.065 176.117 -0.041 0.000 1.143 275 I CA -0.110 61.153 61.300 -0.062 0.000 1.271 275 I CB 0.341 38.298 38.000 -0.071 0.000 1.461 275 I HN 0.730 nan 8.210 nan 0.000 0.530 276 I N 4.457 125.011 120.570 -0.026 0.000 2.185 276 I HA -0.343 3.881 4.170 0.091 0.000 0.246 276 I C 2.536 178.642 176.117 -0.018 0.000 1.088 276 I CA 1.883 63.171 61.300 -0.019 0.000 1.347 276 I CB -0.653 37.340 38.000 -0.011 0.000 1.041 276 I HN 0.682 nan 8.210 nan 0.000 0.415 277 A N -0.281 122.529 122.820 -0.016 0.000 1.986 277 A HA -0.235 4.139 4.320 0.091 0.000 0.220 277 A C 2.205 179.779 177.584 -0.017 0.000 1.171 277 A CA 1.911 53.939 52.037 -0.014 0.000 0.640 277 A CB -0.454 18.539 19.000 -0.012 0.000 0.811 277 A HN 0.495 nan 8.150 nan 0.000 0.451 278 K N -1.971 118.415 120.400 -0.023 0.000 2.374 278 K HA 0.100 4.474 4.320 0.091 0.000 0.202 278 K C 0.216 176.800 176.600 -0.026 0.000 1.040 278 K CA 0.255 56.528 56.287 -0.024 0.000 1.085 278 K CB 0.376 32.858 32.500 -0.030 0.000 0.873 278 K HN 0.400 nan 8.250 nan 0.000 0.539 279 N N 2.215 120.898 118.700 -0.027 0.000 2.727 279 N HA -0.159 4.636 4.740 0.091 0.000 0.249 279 N C -1.498 173.991 175.510 -0.035 0.000 1.048 279 N CA 0.771 53.805 53.050 -0.027 0.000 0.714 279 N CB -0.482 37.995 38.487 -0.018 0.000 0.959 279 N HN 0.010 nan 8.380 nan 0.000 0.544 280 K N 0.545 120.914 120.400 -0.052 0.000 2.345 280 K HA 0.450 4.825 4.320 0.091 0.000 0.255 280 K C -0.557 175.986 176.600 -0.096 0.000 0.934 280 K CA -0.453 55.793 56.287 -0.069 0.000 0.801 280 K CB 1.639 34.093 32.500 -0.078 0.000 1.137 280 K HN 0.100 nan 8.250 nan 0.000 0.424 281 T N 3.532 118.031 114.554 -0.091 0.000 2.779 281 T HA 0.495 4.900 4.350 0.091 0.000 0.280 281 T C 0.020 174.638 174.700 -0.136 0.000 0.987 281 T CA -0.609 61.427 62.100 -0.106 0.000 0.966 281 T CB 0.693 69.522 68.868 -0.065 0.000 0.933 281 T HN 0.215 nan 8.240 nan 0.000 0.442 282 I N 3.812 124.260 120.570 -0.204 0.000 2.378 282 I HA 0.358 4.582 4.170 0.091 0.000 0.291 282 I C 0.185 176.203 176.117 -0.165 0.000 0.992 282 I CA -1.047 60.113 61.300 -0.233 0.000 1.154 282 I CB 1.463 39.197 38.000 -0.442 0.000 1.315 282 I HN 0.497 nan 8.210 nan 0.000 0.448 283 N N 3.694 122.339 118.700 -0.090 0.000 2.525 283 N HA 0.337 5.131 4.740 0.091 0.000 0.271 283 N C 0.067 175.571 175.510 -0.010 0.000 1.194 283 N CA -0.246 52.787 53.050 -0.028 0.000 0.964 283 N CB 1.542 40.042 38.487 0.021 0.000 1.126 283 N HN 0.705 nan 8.380 nan 0.000 0.452 284 A N 1.908 124.740 122.820 0.019 0.000 2.450 284 A HA 0.368 4.743 4.320 0.091 0.000 0.255 284 A C 0.423 178.073 177.584 0.111 0.000 1.096 284 A CA 0.114 52.167 52.037 0.028 0.000 0.778 284 A CB -0.014 18.992 19.000 0.011 0.000 1.031 284 A HN 0.776 nan 8.150 nan 0.000 0.494 285 K N 1.401 121.860 120.400 0.099 0.000 2.578 285 K HA 0.624 4.999 4.320 0.091 0.000 0.287 285 K C -3.397 173.323 176.600 0.200 0.000 1.010 285 K CA -2.032 54.399 56.287 0.240 0.000 0.889 285 K CB 0.702 33.330 32.500 0.213 0.000 1.514 285 K HN 0.238 nan 8.250 nan 0.000 0.424 286 P HA 0.057 nan 4.420 nan 0.000 0.265 286 P C -0.555 176.854 177.300 0.182 0.000 1.193 286 P CA 0.078 63.355 63.100 0.296 0.000 0.765 286 P CB 0.248 32.174 31.700 0.376 0.000 0.823 287 I N 3.223 123.857 120.570 0.107 0.000 2.581 287 I HA 0.030 4.255 4.170 0.091 0.000 0.285 287 I C 0.006 176.214 176.117 0.152 0.000 1.129 287 I CA 0.551 61.915 61.300 0.108 0.000 1.397 287 I CB 0.049 38.114 38.000 0.110 0.000 1.399 287 I HN 0.010 nan 8.210 nan 0.000 0.537 288 V N 7.610 127.640 119.914 0.193 0.000 2.569 288 V HA 0.276 4.450 4.120 0.091 0.000 0.301 288 V C -0.578 175.647 176.094 0.218 0.000 1.044 288 V CA -0.765 61.665 62.300 0.217 0.000 0.874 288 V CB 1.501 33.458 31.823 0.223 0.000 1.002 288 V HN 0.318 nan 8.190 nan 0.000 0.424 289 Y N 2.410 122.581 120.300 -0.215 0.000 2.346 289 Y HA 0.644 5.252 4.550 0.096 0.000 0.330 289 Y C 0.970 176.790 175.900 -0.134 0.000 1.178 289 Y CA -0.080 57.828 58.100 -0.319 0.000 1.331 289 Y CB 1.403 39.374 38.460 -0.815 0.000 1.253 289 Y HN 0.700 nan 8.280 nan 0.000 0.529 290 G N 2.636 111.600 108.800 0.272 0.000 2.524 290 G HA2 0.637 4.652 3.960 0.091 0.000 0.310 290 G HA3 0.637 4.652 3.960 0.091 0.000 0.310 290 G C -1.673 173.559 174.900 0.554 0.000 1.279 290 G CA -0.937 44.430 45.100 0.444 0.000 0.974 290 G HN 0.558 nan 8.290 nan 0.000 0.484 291 M N 1.314 121.240 119.600 0.544 0.000 2.501 291 M HA 0.731 5.266 4.480 0.091 0.000 0.293 291 M C -0.955 175.471 176.300 0.209 0.000 1.192 291 M CA -0.444 55.065 55.300 0.347 0.000 0.886 291 M CB 2.595 35.325 32.600 0.218 0.000 1.710 291 M HN 0.693 nan 8.290 nan 0.000 0.457 292 T N 2.016 116.577 114.554 0.011 0.000 2.792 292 T HA 0.684 5.089 4.350 0.091 0.000 0.303 292 T C -1.926 172.573 174.700 -0.334 0.000 1.310 292 T CA -0.519 61.360 62.100 -0.369 0.000 1.007 292 T CB 1.727 70.354 68.868 -0.402 0.000 1.335 292 T HN 0.481 nan 8.240 nan 0.000 0.504 293 V N 4.442 124.010 119.914 -0.578 0.000 2.334 293 V HA 0.432 4.607 4.120 0.091 0.000 0.281 293 V C -2.223 173.720 176.094 -0.252 0.000 1.016 293 V CA -1.764 60.402 62.300 -0.224 0.000 0.832 293 V CB 1.173 33.026 31.823 0.051 0.000 0.999 293 V HN 0.751 nan 8.190 nan 0.000 0.439 294 P HA 0.055 nan 4.420 nan 0.000 0.268 294 P C 1.263 178.532 177.300 -0.053 0.000 1.208 294 P CA 0.126 63.173 63.100 -0.087 0.000 0.777 294 P CB 0.479 32.150 31.700 -0.050 0.000 0.875 295 T N -1.861 112.676 114.554 -0.029 0.000 2.929 295 T HA -0.168 4.236 4.350 0.091 0.000 0.271 295 T C 0.927 175.612 174.700 -0.024 0.000 1.085 295 T CA 1.320 63.402 62.100 -0.030 0.000 1.125 295 T CB -0.835 67.992 68.868 -0.068 0.000 0.874 295 T HN 0.482 nan 8.240 nan 0.000 0.494 296 N N 1.428 120.124 118.700 -0.006 0.000 2.273 296 N HA 0.389 5.183 4.740 0.091 0.000 0.231 296 N C 0.002 175.488 175.510 -0.040 0.000 1.134 296 N CA -0.261 52.782 53.050 -0.012 0.000 0.856 296 N CB -0.138 38.366 38.487 0.029 0.000 1.068 296 N HN 0.544 nan 8.380 nan 0.000 0.510 297 A N 1.390 124.179 122.820 -0.052 0.000 2.520 297 A HA 0.308 4.683 4.320 0.091 0.000 0.245 297 A C -1.208 176.302 177.584 -0.125 0.000 1.072 297 A CA -0.809 51.176 52.037 -0.086 0.000 0.761 297 A CB 0.389 19.354 19.000 -0.058 0.000 1.004 297 A HN 0.134 nan 8.150 nan 0.000 0.499 298 P HA -0.058 nan 4.420 nan 0.000 0.219 298 P C -0.234 176.690 177.300 -0.627 0.000 1.150 298 P CA 1.450 64.274 63.100 -0.458 0.000 0.814 298 P CB 0.047 31.378 31.700 -0.614 0.000 0.787 299 H N -1.933 117.130 119.070 -0.012 0.000 2.380 299 H HA 0.285 4.897 4.556 0.092 0.000 0.231 299 H C 0.814 176.153 175.328 0.018 0.000 1.415 299 H CA -0.408 55.644 56.048 0.006 0.000 1.433 299 H CB 0.491 30.255 29.762 0.003 0.000 1.544 299 H HN -0.111 nan 8.280 nan 0.000 0.503 300 K N 1.104 121.558 120.400 0.090 0.000 2.063 300 K HA -0.193 4.182 4.320 0.091 0.000 0.208 300 K C 1.977 178.651 176.600 0.124 0.000 1.048 300 K CA 1.201 57.550 56.287 0.103 0.000 0.928 300 K CB 0.282 32.838 32.500 0.094 0.000 0.713 300 K HN 0.309 nan 8.250 nan 0.000 0.442 301 K N 1.441 121.911 120.400 0.116 0.000 2.002 301 K HA -0.212 4.163 4.320 0.091 0.000 0.209 301 K C 1.802 178.478 176.600 0.126 0.000 1.048 301 K CA 1.834 58.188 56.287 0.111 0.000 0.930 301 K CB 0.101 32.661 32.500 0.100 0.000 0.714 301 K HN -0.002 nan 8.250 nan 0.000 0.438 302 E N 0.212 120.493 120.200 0.134 0.000 2.150 302 E HA -0.104 4.301 4.350 0.091 0.000 0.193 302 E C 1.731 178.391 176.600 0.101 0.000 0.985 302 E CA 1.138 57.620 56.400 0.137 0.000 0.814 302 E CB -0.165 29.602 29.700 0.112 0.000 0.752 302 E HN 0.435 nan 8.360 nan 0.000 0.466 303 A N 0.682 123.553 122.820 0.085 0.000 1.902 303 A HA -0.160 4.214 4.320 0.091 0.000 0.217 303 A C 2.216 179.871 177.584 0.120 0.000 1.181 303 A CA 1.194 53.261 52.037 0.051 0.000 0.623 303 A CB -0.621 18.413 19.000 0.058 0.000 0.818 303 A HN 0.208 nan 8.150 nan 0.000 0.443 304 I N -0.324 120.338 120.570 0.153 0.000 2.394 304 I HA -0.244 3.981 4.170 0.091 0.000 0.251 304 I C 2.393 178.582 176.117 0.120 0.000 1.136 304 I CA 1.387 62.782 61.300 0.159 0.000 1.425 304 I CB -0.418 37.655 38.000 0.122 0.000 1.079 304 I HN 0.444 nan 8.210 nan 0.000 0.425 305 E N 0.425 120.709 120.200 0.140 0.000 2.110 305 E HA -0.251 4.154 4.350 0.091 0.000 0.193 305 E C 2.057 178.762 176.600 0.176 0.000 0.988 305 E CA 1.331 57.850 56.400 0.199 0.000 0.804 305 E CB -0.191 29.671 29.700 0.270 0.000 0.745 305 E HN 0.435 nan 8.360 nan 0.000 0.458 306 F N 1.248 121.060 119.950 -0.230 0.000 2.113 306 F HA -0.201 4.389 4.527 0.105 0.000 0.297 306 F C 2.154 177.780 175.800 -0.291 0.000 1.103 306 F CA 0.990 58.613 58.000 -0.628 0.000 1.248 306 F CB -0.154 38.297 39.000 -0.914 0.000 0.999 306 F HN -0.217 nan 8.300 nan 0.000 0.475 307 V N 0.824 120.733 119.914 -0.008 0.000 2.287 307 V HA -0.355 3.819 4.120 0.091 0.000 0.248 307 V C 2.327 178.339 176.094 -0.135 0.000 1.053 307 V CA 2.370 64.641 62.300 -0.048 0.000 1.027 307 V CB -0.708 31.205 31.823 0.150 0.000 0.646 307 V HN 0.297 nan 8.190 nan 0.000 0.447 308 K N -1.055 119.318 120.400 -0.045 0.000 2.148 308 K HA -0.152 4.222 4.320 0.091 0.000 0.204 308 K C 2.064 178.632 176.600 -0.053 0.000 1.050 308 K CA 1.535 57.800 56.287 -0.037 0.000 0.942 308 K CB -0.299 32.215 32.500 0.022 0.000 0.724 308 K HN 0.441 nan 8.250 nan 0.000 0.446 309 F N 1.343 121.176 119.950 -0.196 0.000 2.134 309 F HA -0.222 4.375 4.527 0.118 0.000 0.299 309 F C 1.967 177.584 175.800 -0.305 0.000 1.097 309 F CA 1.088 59.006 58.000 -0.136 0.000 1.264 309 F CB -0.141 38.795 39.000 -0.107 0.000 1.001 309 F HN -0.284 nan 8.300 nan 0.000 0.479 310 V N 0.714 120.283 119.914 -0.574 0.000 2.295 310 V HA -0.319 3.856 4.120 0.091 0.000 0.246 310 V C 2.430 178.282 176.094 -0.402 0.000 1.049 310 V CA 2.054 63.811 62.300 -0.905 0.000 1.024 310 V CB -0.750 30.387 31.823 -1.143 0.000 0.648 310 V HN 0.351 nan 8.190 nan 0.000 0.447 311 L N 0.439 121.499 121.223 -0.272 0.000 2.131 311 L HA -0.069 4.326 4.340 0.091 0.000 0.210 311 L C 2.421 179.200 176.870 -0.152 0.000 1.092 311 L CA 1.555 56.320 54.840 -0.125 0.000 0.759 311 L CB -0.891 41.120 42.059 -0.079 0.000 0.903 311 L HN 0.485 nan 8.230 nan 0.000 0.435 312 G N -2.392 106.255 108.800 -0.254 0.000 2.813 312 G HA2 -0.087 3.928 3.960 0.091 0.000 0.209 312 G HA3 -0.087 3.928 3.960 0.091 0.000 0.209 312 G C 0.665 175.199 174.900 -0.610 0.000 1.150 312 G CA 0.015 44.881 45.100 -0.391 0.000 0.785 312 G HN 0.375 nan 8.290 nan 0.000 0.535 313 H N 0.156 119.087 119.070 -0.231 0.000 2.386 313 H HA 0.178 4.721 4.556 -0.021 0.000 0.232 313 H C -1.670 173.688 175.328 0.050 0.000 1.416 313 H CA -1.195 54.775 56.048 -0.130 0.000 1.285 313 H CB 1.690 31.326 29.762 -0.209 0.000 1.625 313 H HN 0.226 nan 8.280 nan 0.000 0.521 314 P HA -0.156 nan 4.420 nan 0.000 0.222 314 P C 1.440 178.796 177.300 0.094 0.000 1.147 314 P CA 0.887 64.055 63.100 0.115 0.000 0.790 314 P CB 0.459 32.190 31.700 0.051 0.000 0.780 315 E N 0.753 120.994 120.200 0.069 0.000 2.204 315 E HA -0.098 4.307 4.350 0.091 0.000 0.195 315 E C 1.812 178.412 176.600 -0.000 0.000 0.990 315 E CA 1.021 57.441 56.400 0.033 0.000 0.821 315 E CB -1.546 28.172 29.700 0.031 0.000 0.750 315 E HN 0.108 nan 8.360 nan 0.000 0.477 316 V N 1.577 121.480 119.914 -0.019 0.000 2.407 316 V HA -0.224 3.951 4.120 0.091 0.000 0.248 316 V C 2.608 178.621 176.094 -0.134 0.000 1.055 316 V CA 1.463 63.650 62.300 -0.189 0.000 1.049 316 V CB -0.512 30.939 31.823 -0.620 0.000 0.662 316 V HN 0.189 nan 8.190 nan 0.000 0.455 317 L N -0.540 120.682 121.223 -0.001 0.000 2.049 317 L HA -0.108 4.286 4.340 0.091 0.000 0.203 317 L C 2.588 179.446 176.870 -0.020 0.000 1.074 317 L CA 1.520 56.373 54.840 0.023 0.000 0.749 317 L CB -0.618 41.504 42.059 0.105 0.000 0.907 317 L HN 0.314 nan 8.230 nan 0.000 0.439 318 E N 0.279 120.476 120.200 -0.005 0.000 2.058 318 E HA -0.199 4.205 4.350 0.091 0.000 0.194 318 E C 1.677 178.267 176.600 -0.018 0.000 0.997 318 E CA 1.196 57.589 56.400 -0.012 0.000 0.801 318 E CB -0.188 29.513 29.700 0.002 0.000 0.746 318 E HN 0.434 nan 8.360 nan 0.000 0.450 319 N N 0.878 119.564 118.700 -0.023 0.000 2.573 319 N HA -0.056 4.739 4.740 0.091 0.000 0.187 319 N C 0.596 176.084 175.510 -0.037 0.000 1.107 319 N CA 0.553 53.588 53.050 -0.025 0.000 0.918 319 N CB 0.037 38.507 38.487 -0.029 0.000 0.966 319 N HN 0.145 nan 8.380 nan 0.000 0.448 320 N N -0.403 118.267 118.700 -0.049 0.000 2.234 320 N HA 0.136 4.931 4.740 0.091 0.000 0.227 320 N C 0.707 176.182 175.510 -0.058 0.000 1.151 320 N CA 0.292 53.306 53.050 -0.061 0.000 0.865 320 N CB 1.157 39.600 38.487 -0.074 0.000 1.066 320 N HN 0.225 nan 8.380 nan 0.000 0.515 321 G N 0.873 109.646 108.800 -0.044 0.000 2.157 321 G HA2 -0.241 3.774 3.960 0.091 0.000 0.239 321 G HA3 -0.241 3.774 3.960 0.091 0.000 0.239 321 G C -0.016 174.846 174.900 -0.064 0.000 0.982 321 G CA -0.243 44.832 45.100 -0.042 0.000 0.650 321 G HN 0.365 nan 8.290 nan 0.000 0.527 322 Q N 0.275 120.025 119.800 -0.082 0.000 2.331 322 Q HA 0.430 4.825 4.340 0.091 0.000 0.267 322 Q C -2.767 173.172 176.000 -0.101 0.000 1.006 322 Q CA -2.021 53.703 55.803 -0.131 0.000 0.818 322 Q CB 2.505 31.113 28.738 -0.217 0.000 1.276 322 Q HN 0.089 nan 8.270 nan 0.000 0.450 323 P HA 0.050 nan 4.420 nan 0.000 0.275 323 P C -1.180 176.077 177.300 -0.072 0.000 1.276 323 P CA 0.181 63.240 63.100 -0.068 0.000 0.782 323 P CB 0.660 32.317 31.700 -0.072 0.000 0.851 324 A N 4.750 127.553 122.820 -0.027 0.000 2.332 324 A HA 0.666 5.041 4.320 0.091 0.000 0.258 324 A C 0.393 177.980 177.584 0.006 0.000 1.087 324 A CA -0.238 51.801 52.037 0.003 0.000 0.802 324 A CB -0.143 18.887 19.000 0.050 0.000 1.042 324 A HN 0.639 nan 8.150 nan 0.000 0.489 325 I N 0.000 120.584 120.570 0.023 0.000 2.984 325 I HA 0.000 4.225 4.170 0.091 0.000 0.288 325 I CA 0.000 61.312 61.300 0.019 0.000 1.566 325 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 325 I HN 0.000 nan 8.210 nan 0.000 0.494