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 2bld_1_A DATA FIRST_RESID 52 DATA SEQUENCE RNSIRYSELA PLFDTTRVYL VDNKSTDVAS LNYQNDHSNF LTTVIQNNDY DATA SEQUENCE SPGEASTQTI NLDDRSHWGG DLKTILHTNM PNVNEFMFTN KFKARVMVSR DATA SEQUENCE SLTKDKQVEL KYEWVEFTLP EGNYSETMTI DLMNNAIVEH YLKVGRQNGV DATA SEQUENCE LESDIGVKFD TRNFRLGFDP VTGLVMPGVY TNEAFHPDII LLPGCGVDFT DATA SEQUENCE HSRLSNLLGI RKRQPFQEGF RITYDDLEGG NIPALLDVDA YQASLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXKKPVIKP LTEDSKKRSY NLISNDSTFT DATA SEQUENCE QYRSWYLAYN YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF DATA SEQUENCE RSTSQISNFP VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE DATA SEQUENCE NQILARPPAP TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC DATA SEQUENCE PYVYKALGIV SPRVLSSR 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 52 R HA 0.000 nan 4.340 nan 0.000 0.208 52 R C 0.000 176.246 176.300 -0.090 0.000 0.893 52 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 52 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 53 N N 1.006 119.663 118.700 -0.071 0.000 2.550 53 N HA 0.023 4.763 4.740 -0.000 0.000 0.277 53 N C -0.814 174.854 175.510 0.263 0.000 1.595 53 N CA 0.125 53.207 53.050 0.053 0.000 0.888 53 N CB 0.697 39.133 38.487 -0.085 0.000 1.424 53 N HN 0.200 nan 8.380 nan 0.000 0.501 54 S N 0.622 116.458 115.700 0.227 0.000 2.625 54 S HA 0.652 5.122 4.470 -0.000 0.000 0.258 54 S C 0.377 175.172 174.600 0.324 0.000 1.256 54 S CA -0.316 58.086 58.200 0.337 0.000 0.983 54 S CB 0.863 64.213 63.200 0.251 0.000 1.032 54 S HN 0.310 nan 8.310 nan 0.000 0.572 55 I N 0.587 121.290 120.570 0.222 0.000 2.606 55 I HA 0.272 4.442 4.170 -0.000 0.000 0.275 55 I C -0.697 175.447 176.117 0.044 0.000 1.220 55 I CA -0.263 61.039 61.300 0.004 0.000 1.098 55 I CB 1.428 39.399 38.000 -0.049 0.000 1.321 55 I HN 0.540 nan 8.210 nan 0.000 0.468 56 R N 3.835 124.354 120.500 0.033 0.000 2.598 56 R HA 0.665 5.005 4.340 -0.000 0.000 0.279 56 R C -1.486 174.874 176.300 0.099 0.000 0.984 56 R CA -0.726 55.411 56.100 0.062 0.000 0.999 56 R CB 2.315 32.646 30.300 0.051 0.000 1.114 56 R HN 0.391 nan 8.270 nan 0.000 0.493 57 Y N 1.082 121.355 120.300 -0.046 0.000 2.470 57 Y HA 0.188 4.738 4.550 -0.000 0.000 0.341 57 Y C 0.779 176.650 175.900 -0.049 0.000 1.021 57 Y CA -0.327 57.737 58.100 -0.060 0.000 1.025 57 Y CB 1.577 39.999 38.460 -0.063 0.000 1.266 57 Y HN 0.837 nan 8.280 nan 0.000 0.448 58 S N 3.165 118.337 115.700 -0.880 0.000 4.116 58 S HA -0.379 4.091 4.470 -0.000 0.000 0.538 58 S C 0.416 174.791 174.600 -0.375 0.000 0.935 58 S CA 2.275 60.037 58.200 -0.730 0.000 3.405 58 S CB -1.125 61.422 63.200 -1.089 0.000 2.341 58 S HN 0.892 nan 8.310 nan 0.000 0.475 59 E N 1.014 121.024 120.200 -0.315 0.000 2.795 59 E HA 0.614 4.964 4.350 -0.000 0.000 0.226 59 E C -1.144 175.434 176.600 -0.037 0.000 1.088 59 E CA -0.245 56.084 56.400 -0.118 0.000 0.812 59 E CB 0.131 29.791 29.700 -0.067 0.000 1.328 59 E HN 0.465 nan 8.360 nan 0.000 0.410 60 L N 1.104 122.329 121.223 0.005 0.000 2.479 60 L HA 0.637 4.977 4.340 -0.000 0.000 0.255 60 L C -0.181 176.711 176.870 0.037 0.000 1.026 60 L CA -1.222 53.658 54.840 0.066 0.000 0.842 60 L CB 1.871 44.036 42.059 0.177 0.000 1.444 60 L HN 0.400 nan 8.230 nan 0.000 0.409 61 A N 1.778 124.607 122.820 0.015 0.000 2.561 61 A HA 0.377 4.697 4.320 -0.000 0.000 0.234 61 A C -2.382 175.176 177.584 -0.043 0.000 1.055 61 A CA -0.375 51.648 52.037 -0.022 0.000 0.756 61 A CB -0.794 18.175 19.000 -0.052 0.000 0.986 61 A HN 0.368 nan 8.150 nan 0.000 0.505 62 P HA 0.398 nan 4.420 nan 0.000 0.275 62 P C -0.766 176.350 177.300 -0.306 0.000 1.228 62 P CA -0.020 63.053 63.100 -0.044 0.000 0.786 62 P CB 0.589 32.370 31.700 0.135 0.000 0.927 63 L N 2.674 123.783 121.223 -0.190 0.000 2.330 63 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 63 L C -0.232 176.640 176.870 0.003 0.000 1.013 63 L CA -0.684 53.992 54.840 -0.273 0.000 0.816 63 L CB 1.037 43.041 42.059 -0.092 0.000 1.287 63 L HN 0.324 nan 8.230 nan 0.000 0.435 64 F N -0.094 119.893 119.950 0.063 0.000 2.563 64 F HA 0.357 4.884 4.527 -0.000 0.000 0.316 64 F C 0.390 176.258 175.800 0.113 0.000 1.076 64 F CA -0.849 57.210 58.000 0.098 0.000 0.921 64 F CB 1.950 40.993 39.000 0.073 0.000 1.209 64 F HN 0.568 nan 8.300 nan 0.000 0.462 65 D N -0.355 120.281 120.400 0.393 0.000 2.332 65 D HA -0.219 4.421 4.640 -0.000 0.000 0.166 65 D C 0.255 176.721 176.300 0.277 0.000 1.574 65 D CA 2.073 56.232 54.000 0.265 0.000 1.598 65 D CB -0.681 40.221 40.800 0.169 0.000 1.354 65 D HN 0.669 nan 8.370 nan 0.000 0.481 66 T N -2.446 112.247 114.554 0.231 0.000 2.737 66 T HA 0.454 4.804 4.350 -0.000 0.000 0.312 66 T C -1.296 173.443 174.700 0.064 0.000 1.857 66 T CA 0.669 62.868 62.100 0.165 0.000 0.999 66 T CB 1.534 70.472 68.868 0.117 0.000 1.854 66 T HN 0.353 nan 8.240 nan 0.000 0.513 67 T N 0.545 115.101 114.554 0.004 0.000 2.686 67 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 67 T C -2.038 172.589 174.700 -0.122 0.000 1.783 67 T CA -0.558 61.511 62.100 -0.053 0.000 0.966 67 T CB 0.672 69.500 68.868 -0.067 0.000 2.034 67 T HN 0.779 nan 8.240 nan 0.000 0.436 68 R N 0.986 121.365 120.500 -0.201 0.000 2.564 68 R HA 0.623 4.963 4.340 -0.000 0.000 0.284 68 R C -1.093 174.907 176.300 -0.500 0.000 1.031 68 R CA -0.807 55.058 56.100 -0.392 0.000 0.904 68 R CB 2.121 32.088 30.300 -0.556 0.000 1.199 68 R HN 0.644 nan 8.270 nan 0.000 0.443 69 V N -0.035 119.606 119.914 -0.454 0.000 2.483 69 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 69 V C -1.031 174.845 176.094 -0.365 0.000 1.035 69 V CA -0.822 61.289 62.300 -0.315 0.000 0.896 69 V CB 1.167 32.872 31.823 -0.196 0.000 0.986 69 V HN 0.591 nan 8.190 nan 0.000 0.447 70 Y N 3.986 124.249 120.300 -0.062 0.000 2.335 70 Y HA 0.679 5.229 4.550 -0.000 0.000 0.338 70 Y C -0.003 175.882 175.900 -0.025 0.000 0.977 70 Y CA -0.830 57.245 58.100 -0.041 0.000 1.114 70 Y CB 1.915 40.355 38.460 -0.032 0.000 1.182 70 Y HN 0.559 nan 8.280 nan 0.000 0.463 71 L N 5.184 126.490 121.223 0.138 0.000 2.262 71 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 71 L C -0.687 176.287 176.870 0.173 0.000 1.035 71 L CA -0.781 54.124 54.840 0.109 0.000 0.820 71 L CB 1.052 43.140 42.059 0.048 0.000 1.204 71 L HN 0.450 nan 8.230 nan 0.000 0.424 72 V N 3.038 123.066 119.914 0.190 0.000 2.851 72 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 72 V C -0.117 176.075 176.094 0.163 0.000 1.129 72 V CA -0.547 61.846 62.300 0.155 0.000 0.932 72 V CB 2.170 34.023 31.823 0.051 0.000 1.024 72 V HN 0.804 nan 8.190 nan 0.000 0.426 73 D N 3.672 124.059 120.400 -0.022 0.000 2.103 73 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 73 D C 1.304 177.497 176.300 -0.178 0.000 0.978 73 D CA 1.828 55.651 54.000 -0.295 0.000 0.829 73 D CB -0.509 39.676 40.800 -1.025 0.000 0.981 73 D HN 0.743 nan 8.370 nan 0.000 0.464 74 N N 0.866 119.455 118.700 -0.184 0.000 2.089 74 N HA -0.180 4.560 4.740 -0.000 0.000 0.198 74 N C 0.022 175.507 175.510 -0.040 0.000 1.017 74 N CA 1.098 54.085 53.050 -0.105 0.000 0.880 74 N CB -0.391 38.038 38.487 -0.096 0.000 1.042 74 N HN 0.180 nan 8.380 nan 0.000 0.446 75 K N 1.295 121.681 120.400 -0.022 0.000 2.490 75 K HA -0.148 4.172 4.320 -0.000 0.000 0.264 75 K C 0.768 177.375 176.600 0.012 0.000 1.027 75 K CA -0.066 56.220 56.287 -0.000 0.000 1.139 75 K CB 0.215 32.727 32.500 0.020 0.000 0.792 75 K HN 0.212 nan 8.250 nan 0.000 0.479 76 S N 1.981 117.688 115.700 0.011 0.000 2.368 76 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 76 S C 2.181 176.799 174.600 0.030 0.000 1.030 76 S CA 1.924 60.136 58.200 0.020 0.000 0.999 76 S CB -0.291 62.918 63.200 0.015 0.000 0.844 76 S HN 0.878 nan 8.310 nan 0.000 0.459 77 T N 2.387 116.959 114.554 0.030 0.000 2.643 77 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 77 T C 1.664 176.391 174.700 0.045 0.000 1.045 77 T CA 1.628 63.749 62.100 0.035 0.000 1.155 77 T CB -0.983 67.907 68.868 0.037 0.000 0.863 77 T HN 0.535 nan 8.240 nan 0.000 0.420 78 D N 1.717 122.148 120.400 0.053 0.000 2.144 78 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 78 D C 2.199 178.548 176.300 0.083 0.000 0.984 78 D CA 0.958 54.999 54.000 0.068 0.000 0.834 78 D CB -1.066 39.781 40.800 0.079 0.000 0.955 78 D HN 0.419 nan 8.370 nan 0.000 0.465 79 V N 1.547 121.507 119.914 0.077 0.000 2.287 79 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 79 V C 2.886 179.050 176.094 0.116 0.000 1.053 79 V CA 2.087 64.442 62.300 0.092 0.000 1.027 79 V CB -1.130 30.733 31.823 0.068 0.000 0.646 79 V HN 0.434 nan 8.190 nan 0.000 0.447 80 A N 0.687 123.559 122.820 0.086 0.000 1.842 80 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 80 A C 2.442 180.058 177.584 0.053 0.000 1.206 80 A CA 3.177 55.259 52.037 0.076 0.000 0.630 80 A CB -1.059 17.967 19.000 0.043 0.000 0.839 80 A HN 0.681 nan 8.150 nan 0.000 0.447 81 S N 0.252 115.973 115.700 0.036 0.000 2.365 81 S HA 0.023 4.493 4.470 -0.000 0.000 0.194 81 S C 1.731 176.355 174.600 0.041 0.000 1.093 81 S CA 0.922 59.129 58.200 0.012 0.000 1.224 81 S CB -1.358 61.852 63.200 0.017 0.000 0.961 81 S HN 0.428 nan 8.310 nan 0.000 0.412 82 L N 2.321 123.581 121.223 0.062 0.000 2.158 82 L HA -0.224 4.116 4.340 -0.000 0.000 0.249 82 L C 1.070 178.017 176.870 0.128 0.000 1.097 82 L CA 1.588 56.479 54.840 0.086 0.000 0.844 82 L CB -1.612 40.503 42.059 0.093 0.000 0.940 82 L HN 0.498 nan 8.230 nan 0.000 0.436 83 N N -0.923 117.872 118.700 0.158 0.000 2.381 83 N HA -0.002 4.738 4.740 -0.000 0.000 0.241 83 N C 0.044 175.703 175.510 0.248 0.000 1.279 83 N CA 0.456 53.618 53.050 0.187 0.000 0.896 83 N CB 1.334 39.936 38.487 0.191 0.000 1.118 83 N HN 0.496 nan 8.380 nan 0.000 0.438 84 Y N -0.415 119.912 120.300 0.045 0.000 2.980 84 Y HA -0.021 4.529 4.550 -0.000 0.000 0.142 84 Y C 0.596 176.504 175.900 0.013 0.000 0.999 84 Y CA 0.086 58.200 58.100 0.024 0.000 1.833 84 Y CB -0.090 38.383 38.460 0.021 0.000 1.290 84 Y HN 0.466 nan 8.280 nan 0.000 0.258 85 Q N 1.997 121.871 119.800 0.124 0.000 2.373 85 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 85 Q C -0.304 175.698 176.000 0.003 0.000 0.942 85 Q CA 0.165 55.974 55.803 0.010 0.000 0.953 85 Q CB 0.043 28.840 28.738 0.098 0.000 1.022 85 Q HN 0.307 nan 8.270 nan 0.000 0.502 86 N N 1.299 120.018 118.700 0.032 0.000 2.604 86 N HA 0.285 5.025 4.740 -0.000 0.000 0.297 86 N C -0.633 174.877 175.510 -0.000 0.000 1.266 86 N CA -0.183 52.897 53.050 0.050 0.000 0.961 86 N CB 1.095 39.663 38.487 0.135 0.000 1.166 86 N HN 0.067 nan 8.380 nan 0.000 0.601 87 D N -3.279 117.139 120.400 0.030 0.000 2.626 87 D HA 0.148 4.788 4.640 -0.000 0.000 0.278 87 D C -0.984 175.359 176.300 0.072 0.000 1.211 87 D CA -0.571 53.398 54.000 -0.052 0.000 0.903 87 D CB 0.201 40.922 40.800 -0.132 0.000 1.408 87 D HN 0.414 nan 8.370 nan 0.000 0.454 88 H N -0.159 118.832 119.070 -0.132 0.000 4.757 88 H HA 0.300 4.856 4.556 -0.000 0.000 0.167 88 H C -0.033 175.297 175.328 0.003 0.000 1.205 88 H CA 0.128 56.062 56.048 -0.191 0.000 1.354 88 H CB 0.009 29.632 29.762 -0.232 0.000 1.570 88 H HN 0.333 nan 8.280 nan 0.000 0.884 89 S N 1.182 117.045 115.700 0.272 0.000 2.474 89 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 89 S C -0.604 174.104 174.600 0.180 0.000 0.880 89 S CA -0.483 57.813 58.200 0.160 0.000 1.579 89 S CB 0.193 63.407 63.200 0.023 0.000 1.264 89 S HN 0.549 nan 8.310 nan 0.000 0.616 90 N N 1.116 120.001 118.700 0.309 0.000 3.151 90 N HA 0.353 5.093 4.740 -0.000 0.000 0.219 90 N C -1.046 174.649 175.510 0.308 0.000 1.434 90 N CA -0.283 52.890 53.050 0.205 0.000 0.767 90 N CB 0.131 38.694 38.487 0.127 0.000 1.564 90 N HN 0.388 nan 8.380 nan 0.000 0.612 91 F N 0.299 120.283 119.950 0.056 0.000 2.664 91 F HA 0.746 5.273 4.527 -0.000 0.000 0.317 91 F C -1.341 174.485 175.800 0.044 0.000 1.108 91 F CA -1.120 56.914 58.000 0.057 0.000 0.957 91 F CB 1.316 40.356 39.000 0.067 0.000 1.365 91 F HN -0.054 nan 8.300 nan 0.000 0.475 92 L N 0.915 122.254 121.223 0.194 0.000 2.332 92 L HA 0.837 5.177 4.340 -0.000 0.000 0.269 92 L C -0.378 176.592 176.870 0.167 0.000 1.016 92 L CA -0.863 54.009 54.840 0.053 0.000 0.809 92 L CB 2.083 44.183 42.059 0.069 0.000 1.280 92 L HN 0.937 nan 8.230 nan 0.000 0.447 93 T N -0.440 114.157 114.554 0.072 0.000 2.957 93 T HA 0.353 4.703 4.350 -0.000 0.000 0.336 93 T C -0.894 173.835 174.700 0.049 0.000 1.462 93 T CA -0.510 61.661 62.100 0.118 0.000 1.073 93 T CB 1.558 70.537 68.868 0.185 0.000 1.319 93 T HN 0.761 nan 8.240 nan 0.000 0.485 94 T N 1.275 115.860 114.554 0.051 0.000 2.845 94 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 94 T C 1.183 175.893 174.700 0.016 0.000 0.980 94 T CA -0.589 61.526 62.100 0.024 0.000 1.071 94 T CB 1.230 70.116 68.868 0.029 0.000 0.941 94 T HN 0.369 nan 8.240 nan 0.000 0.487 95 V N 3.204 123.111 119.914 -0.012 0.000 3.506 95 V HA 0.008 4.128 4.120 -0.000 0.000 0.263 95 V C 2.334 178.398 176.094 -0.051 0.000 1.203 95 V CA 0.031 62.318 62.300 -0.022 0.000 1.133 95 V CB -0.818 30.974 31.823 -0.053 0.000 0.802 95 V HN 0.804 nan 8.190 nan 0.000 0.459 96 I N 0.166 120.699 120.570 -0.062 0.000 2.113 96 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 96 I C 1.794 177.846 176.117 -0.110 0.000 1.064 96 I CA 1.445 62.677 61.300 -0.113 0.000 1.320 96 I CB -0.975 36.997 38.000 -0.047 0.000 1.028 96 I HN 0.420 nan 8.210 nan 0.000 0.406 97 Q N -0.141 119.640 119.800 -0.032 0.000 2.452 97 Q HA -0.255 4.085 4.340 -0.000 0.000 0.248 97 Q C 0.251 176.246 176.000 -0.008 0.000 0.874 97 Q CA 0.854 56.647 55.803 -0.018 0.000 1.208 97 Q CB -2.733 25.999 28.738 -0.011 0.000 1.569 97 Q HN 0.816 nan 8.270 nan 0.000 0.579 98 N N 0.616 119.333 118.700 0.028 0.000 2.444 98 N HA 0.144 4.884 4.740 -0.000 0.000 0.262 98 N C 1.185 176.779 175.510 0.140 0.000 0.974 98 N CA -0.111 53.002 53.050 0.104 0.000 0.933 98 N CB 0.540 39.159 38.487 0.219 0.000 1.137 98 N HN 0.101 nan 8.380 nan 0.000 0.498 99 N N 3.648 122.402 118.700 0.090 0.000 2.133 99 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 99 N C -0.325 175.224 175.510 0.065 0.000 1.012 99 N CA 1.510 54.598 53.050 0.063 0.000 0.871 99 N CB -0.023 38.484 38.487 0.033 0.000 1.011 99 N HN 0.673 nan 8.380 nan 0.000 0.435 100 D N -0.589 119.854 120.400 0.071 0.000 2.398 100 D HA 0.074 4.714 4.640 -0.000 0.000 0.264 100 D C -0.081 176.263 176.300 0.073 0.000 1.263 100 D CA 0.054 54.017 54.000 -0.062 0.000 1.037 100 D CB -0.011 40.596 40.800 -0.321 0.000 1.101 100 D HN 0.212 nan 8.370 nan 0.000 0.551 101 Y N -1.066 119.252 120.300 0.030 0.000 2.600 101 Y HA -0.230 4.320 4.550 -0.000 0.000 0.035 101 Y C 0.491 176.407 175.900 0.027 0.000 1.792 101 Y CA -0.378 57.741 58.100 0.032 0.000 1.349 101 Y CB -1.322 37.169 38.460 0.052 0.000 1.999 101 Y HN 0.168 nan 8.280 nan 0.000 0.269 102 S N 4.991 120.790 115.700 0.164 0.000 2.533 102 S HA 0.371 4.841 4.470 -0.000 0.000 0.282 102 S C -2.099 172.563 174.600 0.103 0.000 1.304 102 S CA -1.224 57.036 58.200 0.100 0.000 1.063 102 S CB 1.192 64.432 63.200 0.068 0.000 0.881 102 S HN 0.458 nan 8.310 nan 0.000 0.493 103 P HA 0.156 nan 4.420 nan 0.000 0.269 103 P C 1.256 178.588 177.300 0.054 0.000 1.211 103 P CA 1.127 64.266 63.100 0.064 0.000 0.781 103 P CB 0.063 31.795 31.700 0.053 0.000 0.877 104 G N 1.774 110.599 108.800 0.043 0.000 3.909 104 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 104 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 104 G C 1.214 176.136 174.900 0.036 0.000 1.404 104 G CA 0.548 45.669 45.100 0.034 0.000 0.905 104 G HN 0.611 nan 8.290 nan 0.000 0.589 105 E N 1.772 122.006 120.200 0.056 0.000 2.265 105 E HA 0.201 4.551 4.350 -0.000 0.000 0.196 105 E C 2.639 179.266 176.600 0.046 0.000 0.996 105 E CA 1.727 58.168 56.400 0.068 0.000 0.832 105 E CB -0.345 29.427 29.700 0.121 0.000 0.756 105 E HN 0.895 nan 8.360 nan 0.000 0.491 106 A N 0.777 123.626 122.820 0.047 0.000 1.872 106 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 106 A C 2.335 179.911 177.584 -0.013 0.000 1.187 106 A CA 1.555 53.594 52.037 0.003 0.000 0.614 106 A CB -0.989 18.032 19.000 0.035 0.000 0.826 106 A HN 0.382 nan 8.150 nan 0.000 0.442 107 S N -0.418 115.285 115.700 0.005 0.000 2.428 107 S HA -0.229 4.241 4.470 -0.000 0.000 0.240 107 S C 1.871 176.464 174.600 -0.011 0.000 1.036 107 S CA 2.518 60.717 58.200 -0.001 0.000 1.009 107 S CB -0.831 62.373 63.200 0.007 0.000 0.803 107 S HN 0.606 nan 8.310 nan 0.000 0.486 108 T N 1.758 116.303 114.554 -0.015 0.000 2.737 108 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 108 T C 1.030 175.706 174.700 -0.041 0.000 1.038 108 T CA 0.912 62.998 62.100 -0.024 0.000 1.144 108 T CB -0.276 68.579 68.868 -0.022 0.000 0.866 108 T HN 0.613 nan 8.240 nan 0.000 0.434 109 Q N 1.263 121.025 119.800 -0.063 0.000 2.700 109 Q HA 0.311 4.651 4.340 -0.000 0.000 0.232 109 Q C 0.108 176.106 176.000 -0.003 0.000 1.110 109 Q CA 0.273 56.039 55.803 -0.062 0.000 1.026 109 Q CB 0.391 29.089 28.738 -0.066 0.000 1.311 109 Q HN 0.510 nan 8.270 nan 0.000 0.583 110 T N -2.712 111.862 114.554 0.032 0.000 2.942 110 T HA 0.541 4.891 4.350 -0.000 0.000 0.327 110 T C -0.746 174.005 174.700 0.086 0.000 1.360 110 T CA -0.818 61.301 62.100 0.032 0.000 1.055 110 T CB 0.554 69.416 68.868 -0.010 0.000 1.261 110 T HN 0.408 nan 8.240 nan 0.000 0.485 111 I N 3.067 123.651 120.570 0.024 0.000 2.325 111 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 111 I C -0.238 175.838 176.117 -0.068 0.000 1.019 111 I CA -0.863 60.434 61.300 -0.005 0.000 1.302 111 I CB 0.743 38.684 38.000 -0.097 0.000 1.401 111 I HN 0.560 nan 8.210 nan 0.000 0.485 112 N N 8.341 127.002 118.700 -0.065 0.000 2.444 112 N HA 0.419 5.159 4.740 -0.000 0.000 0.262 112 N C -0.759 174.628 175.510 -0.204 0.000 0.974 112 N CA -0.478 52.508 53.050 -0.107 0.000 0.933 112 N CB 2.192 40.650 38.487 -0.049 0.000 1.137 112 N HN 0.422 nan 8.380 nan 0.000 0.498 113 L N 1.121 122.128 121.223 -0.360 0.000 2.276 113 L HA 0.184 4.524 4.340 -0.000 0.000 0.286 113 L C 0.848 177.584 176.870 -0.224 0.000 1.061 113 L CA -0.837 53.555 54.840 -0.746 0.000 0.807 113 L CB 0.581 41.680 42.059 -1.600 0.000 1.177 113 L HN 0.370 nan 8.230 nan 0.000 0.429 114 D N 2.430 122.897 120.400 0.111 0.000 2.973 114 D HA -0.222 4.418 4.640 -0.000 0.000 0.214 114 D C 0.805 177.300 176.300 0.324 0.000 1.079 114 D CA 0.601 54.777 54.000 0.293 0.000 0.797 114 D CB 0.725 41.761 40.800 0.393 0.000 1.168 114 D HN 0.579 nan 8.370 nan 0.000 0.515 115 D N 3.258 123.747 120.400 0.150 0.000 2.149 115 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 115 D C 1.539 177.869 176.300 0.051 0.000 0.972 115 D CA 0.660 54.719 54.000 0.098 0.000 0.835 115 D CB 0.185 41.013 40.800 0.046 0.000 0.966 115 D HN 0.485 nan 8.370 nan 0.000 0.476 116 R N -0.071 120.447 120.500 0.029 0.000 2.377 116 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 116 R C 0.382 176.607 176.300 -0.125 0.000 1.075 116 R CA 0.315 56.387 56.100 -0.047 0.000 1.035 116 R CB 0.083 30.358 30.300 -0.041 0.000 0.857 116 R HN -0.024 nan 8.270 nan 0.000 0.475 117 S N -0.305 115.328 115.700 -0.111 0.000 2.570 117 S HA 0.320 4.790 4.470 -0.000 0.000 0.286 117 S C -0.961 173.487 174.600 -0.253 0.000 1.099 117 S CA -0.929 57.103 58.200 -0.279 0.000 0.913 117 S CB 1.948 64.889 63.200 -0.432 0.000 1.085 117 S HN 0.127 nan 8.310 nan 0.000 0.480 118 H N 0.660 119.662 119.070 -0.113 0.000 2.668 118 H HA 0.254 4.810 4.556 -0.000 0.000 0.303 118 H C -0.919 174.369 175.328 -0.066 0.000 1.074 118 H CA -0.252 55.795 56.048 -0.001 0.000 1.406 118 H CB 0.323 30.081 29.762 -0.007 0.000 1.442 118 H HN 0.527 nan 8.280 nan 0.000 0.482 119 W N 1.592 122.953 121.300 0.102 0.000 2.390 119 W HA 0.544 5.204 4.660 -0.000 0.000 0.362 119 W C 0.656 177.194 176.519 0.033 0.000 1.206 119 W CA -0.388 56.985 57.345 0.047 0.000 1.355 119 W CB 1.187 30.659 29.460 0.021 0.000 1.278 119 W HN 0.663 nan 8.180 nan 0.000 0.653 120 G N -0.789 108.189 108.800 0.297 0.000 2.692 120 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 120 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 120 G C -1.550 173.433 174.900 0.138 0.000 1.423 120 G CA -0.640 44.552 45.100 0.153 0.000 0.843 120 G HN 0.724 nan 8.290 nan 0.000 0.486 121 G N -0.226 108.612 108.800 0.063 0.000 2.682 121 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 121 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 121 G C -1.326 173.572 174.900 -0.004 0.000 1.391 121 G CA -0.646 44.472 45.100 0.029 0.000 0.990 121 G HN 0.433 nan 8.290 nan 0.000 0.501 122 D N 0.513 120.906 120.400 -0.013 0.000 2.350 122 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 122 D C -0.538 175.734 176.300 -0.048 0.000 1.119 122 D CA 0.104 54.090 54.000 -0.024 0.000 0.886 122 D CB 2.729 43.515 40.800 -0.023 0.000 1.195 122 D HN 0.187 nan 8.370 nan 0.000 0.437 123 L N 2.819 124.015 121.223 -0.045 0.000 2.388 123 L HA 0.235 4.575 4.340 -0.000 0.000 0.267 123 L C -0.647 176.194 176.870 -0.049 0.000 0.995 123 L CA -0.565 54.229 54.840 -0.077 0.000 0.864 123 L CB 0.686 42.671 42.059 -0.123 0.000 1.216 123 L HN 0.165 nan 8.230 nan 0.000 0.430 124 K N 2.601 122.958 120.400 -0.072 0.000 2.156 124 K HA 0.847 5.167 4.320 -0.000 0.000 0.254 124 K C -0.454 176.088 176.600 -0.097 0.000 0.950 124 K CA -0.671 55.570 56.287 -0.075 0.000 0.849 124 K CB 1.748 34.210 32.500 -0.062 0.000 1.100 124 K HN 0.572 nan 8.250 nan 0.000 0.434 125 T N -1.584 112.911 114.554 -0.099 0.000 2.901 125 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 125 T C -0.314 174.423 174.700 0.060 0.000 1.084 125 T CA -0.958 61.084 62.100 -0.097 0.000 1.008 125 T CB 0.906 69.527 68.868 -0.412 0.000 1.170 125 T HN 0.508 nan 8.240 nan 0.000 0.509 126 I N 2.136 122.790 120.570 0.141 0.000 2.420 126 I HA 0.427 4.597 4.170 -0.000 0.000 0.282 126 I C -1.227 175.047 176.117 0.262 0.000 1.019 126 I CA -0.894 60.501 61.300 0.158 0.000 1.130 126 I CB 1.543 39.597 38.000 0.090 0.000 1.262 126 I HN 0.476 nan 8.210 nan 0.000 0.454 127 L N 7.054 128.460 121.223 0.304 0.000 2.329 127 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 127 L C -0.966 176.073 176.870 0.282 0.000 1.014 127 L CA -0.069 54.960 54.840 0.316 0.000 0.814 127 L CB 1.355 43.637 42.059 0.372 0.000 1.257 127 L HN 0.527 nan 8.230 nan 0.000 0.424 128 H N 2.945 122.088 119.070 0.121 0.000 2.934 128 H HA 0.476 5.032 4.556 -0.000 0.000 0.340 128 H C -1.045 174.386 175.328 0.172 0.000 1.008 128 H CA -0.132 55.998 56.048 0.136 0.000 1.317 128 H CB 1.426 31.282 29.762 0.157 0.000 1.670 128 H HN 0.845 nan 8.280 nan 0.000 0.516 129 T N 1.011 115.565 114.554 -0.001 0.000 2.780 129 T HA 0.332 4.682 4.350 -0.000 0.000 0.263 129 T C 0.227 174.824 174.700 -0.172 0.000 0.993 129 T CA -0.654 61.425 62.100 -0.035 0.000 1.010 129 T CB 1.076 69.995 68.868 0.084 0.000 1.642 129 T HN 0.846 nan 8.240 nan 0.000 0.587 130 N N -1.169 117.538 118.700 0.012 0.000 3.444 130 N HA 0.054 4.794 4.740 -0.000 0.000 0.148 130 N C -0.798 174.796 175.510 0.141 0.000 1.071 130 N CA -0.429 52.636 53.050 0.025 0.000 2.391 130 N CB -0.259 38.203 38.487 -0.042 0.000 1.507 130 N HN 0.612 nan 8.380 nan 0.000 0.732 131 M N 1.378 121.011 119.600 0.056 0.000 2.216 131 M HA 0.471 4.951 4.480 -0.000 0.000 0.356 131 M C -2.667 173.546 176.300 -0.145 0.000 1.205 131 M CA -1.119 54.023 55.300 -0.264 0.000 1.122 131 M CB 1.001 33.363 32.600 -0.396 0.000 1.571 131 M HN -0.015 nan 8.290 nan 0.000 0.464 132 P HA 0.143 nan 4.420 nan 0.000 0.275 132 P C -0.215 176.854 177.300 -0.385 0.000 1.227 132 P CA 0.016 63.043 63.100 -0.122 0.000 0.781 132 P CB 0.502 32.151 31.700 -0.086 0.000 0.906 133 N N 1.781 120.008 118.700 -0.788 0.000 2.036 133 N HA -0.151 4.589 4.740 -0.000 0.000 0.199 133 N C -0.339 174.927 175.510 -0.406 0.000 1.036 133 N CA 1.069 53.758 53.050 -0.601 0.000 0.870 133 N CB 0.049 37.968 38.487 -0.947 0.000 1.055 133 N HN 0.099 nan 8.380 nan 0.000 0.436 134 V N 1.840 121.488 119.914 -0.444 0.000 2.313 134 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 134 V C -0.714 175.297 176.094 -0.138 0.000 1.017 134 V CA -0.783 61.379 62.300 -0.230 0.000 0.823 134 V CB 0.814 32.525 31.823 -0.187 0.000 1.010 134 V HN 0.482 nan 8.190 nan 0.000 0.443 135 N N 2.318 120.974 118.700 -0.073 0.000 2.774 135 N HA 0.285 5.025 4.740 -0.000 0.000 0.264 135 N C 0.498 176.069 175.510 0.102 0.000 1.415 135 N CA -0.882 52.184 53.050 0.026 0.000 0.815 135 N CB 1.637 40.140 38.487 0.028 0.000 1.514 135 N HN 0.347 nan 8.380 nan 0.000 0.523 136 E N -0.517 119.788 120.200 0.175 0.000 2.072 136 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 136 E C 1.097 177.859 176.600 0.269 0.000 0.982 136 E CA 0.753 57.285 56.400 0.220 0.000 0.803 136 E CB -0.184 29.636 29.700 0.199 0.000 0.755 136 E HN 0.509 nan 8.360 nan 0.000 0.453 137 F N 0.743 120.751 119.950 0.097 0.000 2.171 137 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 137 F C 1.837 177.478 175.800 -0.265 0.000 1.090 137 F CA 1.147 59.136 58.000 -0.018 0.000 1.293 137 F CB 0.030 39.088 39.000 0.097 0.000 1.013 137 F HN 0.056 nan 8.300 nan 0.000 0.486 138 M N -0.479 118.868 119.600 -0.421 0.000 2.556 138 M HA 0.095 4.575 4.480 -0.000 0.000 0.245 138 M C 0.130 176.260 176.300 -0.284 0.000 1.128 138 M CA 0.322 55.266 55.300 -0.593 0.000 1.069 138 M CB -1.426 30.984 32.600 -0.318 0.000 1.469 138 M HN 0.356 nan 8.290 nan 0.000 0.494 139 F N 0.777 120.660 119.950 -0.112 0.000 2.950 139 F HA -0.245 4.282 4.527 -0.000 0.000 0.334 139 F C 0.638 176.425 175.800 -0.021 0.000 0.979 139 F CA 0.333 58.306 58.000 -0.044 0.000 1.140 139 F CB -2.263 36.710 39.000 -0.045 0.000 1.281 139 F HN 0.287 nan 8.300 nan 0.000 0.734 140 T N -4.063 110.582 114.554 0.152 0.000 3.209 140 T HA 0.093 4.443 4.350 -0.000 0.000 0.295 140 T C 0.904 175.644 174.700 0.066 0.000 0.977 140 T CA 0.330 62.469 62.100 0.064 0.000 0.922 140 T CB 0.058 68.907 68.868 -0.031 0.000 1.152 140 T HN 0.455 nan 8.240 nan 0.000 0.527 141 N N 0.810 119.581 118.700 0.117 0.000 2.184 141 N HA 0.209 4.949 4.740 -0.000 0.000 0.206 141 N C -0.022 175.591 175.510 0.171 0.000 1.151 141 N CA -0.429 52.694 53.050 0.120 0.000 0.878 141 N CB 0.542 39.093 38.487 0.107 0.000 1.014 141 N HN 0.369 nan 8.380 nan 0.000 0.512 142 K N 0.138 120.654 120.400 0.194 0.000 2.433 142 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 142 K C -1.552 175.249 176.600 0.334 0.000 1.015 142 K CA -0.857 55.548 56.287 0.195 0.000 0.860 142 K CB 2.249 34.790 32.500 0.069 0.000 1.359 142 K HN 0.106 nan 8.250 nan 0.000 0.452 143 F N -1.408 118.572 119.950 0.050 0.000 2.637 143 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 143 F C -1.721 174.092 175.800 0.022 0.000 1.023 143 F CA -1.095 56.896 58.000 -0.015 0.000 1.071 143 F CB 0.599 39.582 39.000 -0.028 0.000 1.319 143 F HN 0.195 nan 8.300 nan 0.000 0.541 144 K N 3.195 123.531 120.400 -0.108 0.000 2.174 144 K HA 0.872 5.192 4.320 -0.000 0.000 0.275 144 K C -0.522 176.147 176.600 0.114 0.000 1.015 144 K CA -0.433 55.778 56.287 -0.127 0.000 0.933 144 K CB 1.711 34.130 32.500 -0.135 0.000 1.025 144 K HN 0.899 nan 8.250 nan 0.000 0.463 145 A N 2.542 125.523 122.820 0.268 0.000 2.594 145 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 145 A C -1.397 176.355 177.584 0.279 0.000 1.071 145 A CA -0.787 51.507 52.037 0.427 0.000 0.685 145 A CB 1.500 20.826 19.000 0.543 0.000 1.285 145 A HN 0.747 nan 8.150 nan 0.000 0.405 146 R N 0.784 121.228 120.500 -0.092 0.000 2.295 146 R HA 0.622 4.962 4.340 -0.000 0.000 0.324 146 R C -0.574 175.620 176.300 -0.178 0.000 0.968 146 R CA -0.295 55.530 56.100 -0.458 0.000 0.837 146 R CB 1.086 30.580 30.300 -1.343 0.000 1.133 146 R HN 0.973 nan 8.270 nan 0.000 0.450 147 V N 1.240 121.125 119.914 -0.048 0.000 3.158 147 V HA 0.573 4.693 4.120 -0.000 0.000 0.315 147 V C -0.085 176.109 176.094 0.167 0.000 1.148 147 V CA -1.335 61.011 62.300 0.077 0.000 1.042 147 V CB 1.892 33.764 31.823 0.082 0.000 1.101 147 V HN 0.819 nan 8.190 nan 0.000 0.448 148 M N 1.210 120.907 119.600 0.161 0.000 2.185 148 M HA 0.401 4.881 4.480 -0.000 0.000 0.357 148 M C 0.014 176.324 176.300 0.017 0.000 1.260 148 M CA -0.090 55.166 55.300 -0.073 0.000 1.124 148 M CB 1.544 34.023 32.600 -0.203 0.000 1.600 148 M HN 0.699 nan 8.290 nan 0.000 0.467 149 V N 2.170 122.051 119.914 -0.056 0.000 2.690 149 V HA 0.134 4.254 4.120 -0.000 0.000 0.240 149 V C 0.462 176.535 176.094 -0.036 0.000 1.078 149 V CA 0.981 63.295 62.300 0.023 0.000 1.102 149 V CB 0.572 32.410 31.823 0.025 0.000 0.800 149 V HN 0.936 nan 8.190 nan 0.000 0.479 150 S N 0.379 116.017 115.700 -0.104 0.000 2.541 150 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 150 S C -0.871 173.654 174.600 -0.125 0.000 1.112 150 S CA -0.741 57.404 58.200 -0.093 0.000 0.925 150 S CB 2.747 65.905 63.200 -0.070 0.000 1.067 150 S HN 0.333 nan 8.310 nan 0.000 0.479 151 R N 1.561 122.010 120.500 -0.085 0.000 2.360 151 R HA 0.669 5.009 4.340 -0.000 0.000 0.318 151 R C -0.741 175.527 176.300 -0.053 0.000 0.950 151 R CA -0.015 56.039 56.100 -0.077 0.000 0.837 151 R CB 1.264 31.532 30.300 -0.052 0.000 1.165 151 R HN 0.981 nan 8.270 nan 0.000 0.458 152 S N 3.311 118.981 115.700 -0.049 0.000 2.632 152 S HA 0.510 4.980 4.470 -0.000 0.000 0.289 152 S C -1.298 173.286 174.600 -0.027 0.000 1.115 152 S CA -1.003 57.176 58.200 -0.036 0.000 0.889 152 S CB 1.657 64.837 63.200 -0.034 0.000 1.116 152 S HN 0.425 nan 8.310 nan 0.000 0.486 153 L N 2.130 123.340 121.223 -0.022 0.000 2.255 153 L HA 0.661 5.001 4.340 -0.000 0.000 0.289 153 L C -0.549 176.312 176.870 -0.015 0.000 1.046 153 L CA 0.657 55.487 54.840 -0.017 0.000 0.816 153 L CB 0.509 42.559 42.059 -0.015 0.000 1.197 153 L HN 0.976 nan 8.230 nan 0.000 0.427 154 T N 3.294 117.841 114.554 -0.012 0.000 2.901 154 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 154 T C -0.507 174.189 174.700 -0.007 0.000 1.084 154 T CA -0.987 61.107 62.100 -0.010 0.000 1.008 154 T CB 1.769 70.630 68.868 -0.010 0.000 1.170 154 T HN 0.439 nan 8.240 nan 0.000 0.509 155 K N 2.650 123.046 120.400 -0.006 0.000 3.679 155 K HA -0.306 4.014 4.320 -0.000 0.000 0.274 155 K C 0.037 176.634 176.600 -0.004 0.000 0.839 155 K CA 0.765 57.050 56.287 -0.004 0.000 0.663 155 K CB -1.152 31.346 32.500 -0.002 0.000 1.638 155 K HN 0.784 nan 8.250 nan 0.000 0.443 156 D N -1.470 118.927 120.400 -0.005 0.000 4.018 156 D HA -0.252 4.388 4.640 -0.000 0.000 0.207 156 D C 0.860 177.157 176.300 -0.004 0.000 1.219 156 D CA 2.311 56.309 54.000 -0.004 0.000 2.366 156 D CB -0.673 40.125 40.800 -0.003 0.000 1.202 156 D HN 0.577 nan 8.370 nan 0.000 0.414 157 K N 0.536 120.934 120.400 -0.003 0.000 2.412 157 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 157 K C 0.419 177.017 176.600 -0.003 0.000 1.102 157 K CA -0.074 56.211 56.287 -0.003 0.000 1.027 157 K CB 0.781 33.280 32.500 -0.002 0.000 0.931 157 K HN 0.303 nan 8.250 nan 0.000 0.557 158 Q N 1.772 121.570 119.800 -0.003 0.000 2.352 158 Q HA 0.114 4.454 4.340 -0.000 0.000 0.260 158 Q C -0.175 175.822 176.000 -0.006 0.000 0.976 158 Q CA -0.260 55.542 55.803 -0.002 0.000 0.881 158 Q CB 1.302 30.040 28.738 -0.001 0.000 1.235 158 Q HN -0.014 nan 8.270 nan 0.000 0.419 159 V N -0.362 119.549 119.914 -0.005 0.000 2.311 159 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 159 V C -0.363 175.724 176.094 -0.012 0.000 1.022 159 V CA -0.673 61.621 62.300 -0.011 0.000 0.830 159 V CB 1.059 32.877 31.823 -0.009 0.000 1.012 159 V HN 0.760 nan 8.190 nan 0.000 0.452 160 E N 5.076 125.264 120.200 -0.021 0.000 2.081 160 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 160 E C -1.073 175.495 176.600 -0.053 0.000 0.986 160 E CA -0.585 55.800 56.400 -0.024 0.000 0.796 160 E CB 1.187 30.875 29.700 -0.020 0.000 1.085 160 E HN 0.839 nan 8.360 nan 0.000 0.398 161 L N 5.116 126.305 121.223 -0.057 0.000 2.272 161 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 161 L C -0.067 176.705 176.870 -0.163 0.000 1.032 161 L CA -0.740 54.005 54.840 -0.158 0.000 0.810 161 L CB 0.985 42.966 42.059 -0.130 0.000 1.205 161 L HN 0.260 nan 8.230 nan 0.000 0.422 162 K N 4.183 124.432 120.400 -0.252 0.000 2.394 162 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 162 K C -1.175 175.280 176.600 -0.241 0.000 0.967 162 K CA -0.509 55.692 56.287 -0.144 0.000 0.855 162 K CB 1.836 34.292 32.500 -0.073 0.000 1.101 162 K HN 0.261 nan 8.250 nan 0.000 0.433 163 Y N 0.435 120.704 120.300 -0.052 0.000 2.487 163 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 163 Y C 0.524 176.360 175.900 -0.107 0.000 1.076 163 Y CA -0.631 57.413 58.100 -0.092 0.000 1.115 163 Y CB 2.111 40.481 38.460 -0.150 0.000 1.235 163 Y HN 0.534 nan 8.280 nan 0.000 0.468 164 E N 0.966 121.186 120.200 0.034 0.000 2.392 164 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 164 E C -2.030 174.518 176.600 -0.087 0.000 0.964 164 E CA -0.792 55.599 56.400 -0.014 0.000 0.777 164 E CB 1.355 31.086 29.700 0.052 0.000 1.249 164 E HN 0.607 nan 8.360 nan 0.000 0.449 165 W N 2.203 123.493 121.300 -0.016 0.000 2.313 165 W HA 0.533 5.193 4.660 -0.000 0.000 0.328 165 W C -0.320 176.097 176.519 -0.170 0.000 1.197 165 W CA -0.210 57.086 57.345 -0.081 0.000 1.235 165 W CB 1.481 30.898 29.460 -0.073 0.000 1.158 165 W HN 0.236 nan 8.180 nan 0.000 0.578 166 V N 2.470 122.359 119.914 -0.041 0.000 3.077 166 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 166 V C -1.336 174.303 176.094 -0.758 0.000 1.276 166 V CA -0.990 61.091 62.300 -0.365 0.000 0.993 166 V CB 1.968 33.509 31.823 -0.469 0.000 1.076 166 V HN 0.585 nan 8.190 nan 0.000 0.434 167 E N 4.907 124.728 120.200 -0.631 0.000 2.081 167 E HA 0.501 4.851 4.350 -0.000 0.000 0.276 167 E C -1.514 174.688 176.600 -0.663 0.000 0.950 167 E CA -0.537 55.491 56.400 -0.620 0.000 0.776 167 E CB 0.758 30.283 29.700 -0.291 0.000 1.094 167 E HN 0.546 nan 8.360 nan 0.000 0.402 168 F N 1.934 121.643 119.950 -0.400 0.000 2.397 168 F HA 0.362 4.889 4.527 -0.000 0.000 0.331 168 F C 0.955 176.653 175.800 -0.169 0.000 1.090 168 F CA -0.792 57.039 58.000 -0.280 0.000 1.065 168 F CB 1.403 40.194 39.000 -0.348 0.000 1.184 168 F HN 0.231 nan 8.300 nan 0.000 0.499 169 T N 0.344 114.991 114.554 0.155 0.000 2.932 169 T HA 0.829 5.179 4.350 -0.000 0.000 0.289 169 T C -0.820 173.985 174.700 0.174 0.000 1.039 169 T CA -0.896 61.292 62.100 0.147 0.000 1.024 169 T CB 1.377 70.300 68.868 0.092 0.000 1.090 169 T HN 0.556 nan 8.240 nan 0.000 0.496 170 L N 1.776 123.093 121.223 0.157 0.000 2.322 170 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 170 L C -2.154 174.770 176.870 0.091 0.000 1.012 170 L CA -2.715 52.201 54.840 0.126 0.000 0.815 170 L CB 2.225 44.350 42.059 0.109 0.000 1.295 170 L HN 0.556 nan 8.230 nan 0.000 0.438 171 P HA 0.144 nan 4.420 nan 0.000 0.280 171 P C -0.552 176.780 177.300 0.052 0.000 1.386 171 P CA -0.388 62.752 63.100 0.067 0.000 0.899 171 P CB 0.495 32.236 31.700 0.068 0.000 1.098 172 E N 1.819 122.051 120.200 0.054 0.000 2.864 172 E HA -0.029 4.321 4.350 -0.000 0.000 0.285 172 E C 1.318 177.937 176.600 0.032 0.000 0.965 172 E CA 1.729 58.154 56.400 0.041 0.000 0.985 172 E CB -0.087 29.660 29.700 0.078 0.000 1.000 172 E HN 0.772 nan 8.360 nan 0.000 0.475 173 G N 3.079 111.860 108.800 -0.031 0.000 4.731 173 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.266 173 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.266 173 G C -0.253 174.565 174.900 -0.136 0.000 1.635 173 G CA -0.062 45.050 45.100 0.019 0.000 1.229 173 G HN 0.829 nan 8.290 nan 0.000 0.663 174 N N 2.118 120.848 118.700 0.051 0.000 2.972 174 N HA -0.009 4.731 4.740 -0.000 0.000 0.295 174 N C 0.352 175.851 175.510 -0.019 0.000 1.162 174 N CA 1.358 54.450 53.050 0.070 0.000 0.895 174 N CB -1.085 37.416 38.487 0.022 0.000 1.022 174 N HN 0.700 nan 8.380 nan 0.000 0.610 175 Y N 1.033 121.307 120.300 -0.044 0.000 2.360 175 Y HA 0.173 4.723 4.550 -0.000 0.000 0.433 175 Y C 1.632 177.489 175.900 -0.072 0.000 1.305 175 Y CA 0.047 58.116 58.100 -0.052 0.000 1.980 175 Y CB -0.576 37.861 38.460 -0.039 0.000 1.700 175 Y HN 0.683 nan 8.280 nan 0.000 0.700 176 S N -0.588 115.186 115.700 0.124 0.000 3.339 176 S HA -0.187 4.283 4.470 -0.000 0.000 0.856 176 S C 0.810 175.380 174.600 -0.051 0.000 1.139 176 S CA 0.465 58.677 58.200 0.019 0.000 1.044 176 S CB -0.481 62.705 63.200 -0.023 0.000 0.721 176 S HN 0.786 nan 8.310 nan 0.000 0.267 177 E N 2.831 122.991 120.200 -0.067 0.000 2.021 177 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 177 E C 1.820 178.331 176.600 -0.148 0.000 0.980 177 E CA 1.279 57.608 56.400 -0.117 0.000 0.803 177 E CB -1.047 28.582 29.700 -0.117 0.000 0.766 177 E HN 0.726 nan 8.360 nan 0.000 0.449 178 T N 1.884 116.357 114.554 -0.135 0.000 2.597 178 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 178 T C 1.861 176.445 174.700 -0.194 0.000 1.053 178 T CA 2.114 64.121 62.100 -0.156 0.000 1.165 178 T CB -0.391 68.393 68.868 -0.140 0.000 0.863 178 T HN 0.217 nan 8.240 nan 0.000 0.427 179 M N 0.756 120.239 119.600 -0.195 0.000 2.202 179 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 179 M C 2.114 178.281 176.300 -0.222 0.000 1.063 179 M CA 1.533 56.681 55.300 -0.252 0.000 1.097 179 M CB -0.476 32.003 32.600 -0.201 0.000 1.382 179 M HN 0.230 nan 8.290 nan 0.000 0.413 180 T N 1.064 115.508 114.554 -0.183 0.000 2.788 180 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 180 T C 1.637 176.195 174.700 -0.237 0.000 1.044 180 T CA 1.564 63.551 62.100 -0.188 0.000 1.139 180 T CB -0.365 68.383 68.868 -0.201 0.000 0.867 180 T HN 0.417 nan 8.240 nan 0.000 0.454 181 I N 1.426 121.845 120.570 -0.252 0.000 2.099 181 I HA -0.219 3.951 4.170 -0.000 0.000 0.239 181 I C 2.332 178.335 176.117 -0.190 0.000 1.066 181 I CA 1.527 62.661 61.300 -0.276 0.000 1.324 181 I CB -0.518 37.363 38.000 -0.198 0.000 1.037 181 I HN 0.143 nan 8.210 nan 0.000 0.401 182 D N 1.081 121.375 120.400 -0.177 0.000 2.157 182 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 182 D C 2.181 178.516 176.300 0.058 0.000 1.004 182 D CA 1.460 55.383 54.000 -0.129 0.000 0.854 182 D CB -0.516 39.967 40.800 -0.528 0.000 0.936 182 D HN 0.263 nan 8.370 nan 0.000 0.446 183 L N -0.429 120.797 121.223 0.006 0.000 2.127 183 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 183 L C 2.428 179.352 176.870 0.090 0.000 1.089 183 L CA 0.902 55.819 54.840 0.128 0.000 0.757 183 L CB -0.292 41.801 42.059 0.057 0.000 0.899 183 L HN 0.107 nan 8.230 nan 0.000 0.434 184 M N -1.001 118.581 119.600 -0.031 0.000 2.081 184 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 184 M C 2.129 178.502 176.300 0.122 0.000 1.075 184 M CA 1.520 56.799 55.300 -0.035 0.000 1.133 184 M CB -0.537 31.714 32.600 -0.582 0.000 1.330 184 M HN 0.218 nan 8.290 nan 0.000 0.414 185 N N 0.970 119.755 118.700 0.142 0.000 2.091 185 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 185 N C 1.386 176.945 175.510 0.082 0.000 1.021 185 N CA 1.954 55.104 53.050 0.166 0.000 0.862 185 N CB -0.816 37.746 38.487 0.124 0.000 1.018 185 N HN 0.410 nan 8.380 nan 0.000 0.429 186 N N 0.803 119.571 118.700 0.113 0.000 2.149 186 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 186 N C 1.523 177.067 175.510 0.057 0.000 1.019 186 N CA 1.620 54.712 53.050 0.070 0.000 0.857 186 N CB -0.209 38.344 38.487 0.110 0.000 0.997 186 N HN 0.208 nan 8.380 nan 0.000 0.426 187 A N 0.311 123.174 122.820 0.071 0.000 2.015 187 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 187 A C 2.045 179.581 177.584 -0.081 0.000 1.163 187 A CA 0.839 52.912 52.037 0.059 0.000 0.646 187 A CB -0.520 18.548 19.000 0.115 0.000 0.806 187 A HN 0.360 nan 8.150 nan 0.000 0.448 188 I N -0.219 120.223 120.570 -0.213 0.000 2.179 188 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 188 I C 2.526 178.679 176.117 0.060 0.000 1.088 188 I CA 1.097 62.222 61.300 -0.292 0.000 1.357 188 I CB -1.413 36.480 38.000 -0.179 0.000 1.051 188 I HN 0.141 nan 8.210 nan 0.000 0.409 189 V N 0.826 120.787 119.914 0.079 0.000 2.223 189 V HA -0.281 3.839 4.120 -0.000 0.000 0.244 189 V C 2.445 178.685 176.094 0.244 0.000 1.045 189 V CA 1.809 64.211 62.300 0.170 0.000 1.000 189 V CB -0.733 31.131 31.823 0.070 0.000 0.635 189 V HN 0.388 nan 8.190 nan 0.000 0.445 190 E N -0.912 119.387 120.200 0.165 0.000 2.253 190 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 190 E C 2.153 178.872 176.600 0.198 0.000 1.014 190 E CA 1.686 58.178 56.400 0.153 0.000 0.823 190 E CB -0.226 29.548 29.700 0.123 0.000 0.736 190 E HN 0.719 nan 8.360 nan 0.000 0.478 191 H N -0.547 118.637 119.070 0.190 0.000 2.343 191 H HA -0.141 4.415 4.556 -0.000 0.000 0.303 191 H C 1.998 177.440 175.328 0.189 0.000 1.068 191 H CA 1.526 57.701 56.048 0.212 0.000 1.359 191 H CB -0.357 29.619 29.762 0.358 0.000 1.402 191 H HN 0.245 nan 8.280 nan 0.000 0.515 192 Y N 1.732 122.180 120.300 0.247 0.000 2.193 192 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 192 Y C 2.570 178.486 175.900 0.026 0.000 1.166 192 Y CA 1.571 59.759 58.100 0.147 0.000 1.181 192 Y CB -0.657 37.909 38.460 0.177 0.000 0.976 192 Y HN 0.162 nan 8.280 nan 0.000 0.520 193 L N 0.311 121.567 121.223 0.055 0.000 2.191 193 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 193 L C 2.354 179.138 176.870 -0.144 0.000 1.103 193 L CA 1.856 56.656 54.840 -0.067 0.000 0.769 193 L CB -0.423 41.665 42.059 0.049 0.000 0.908 193 L HN 0.230 nan 8.230 nan 0.000 0.438 194 K N -1.229 119.075 120.400 -0.159 0.000 2.353 194 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 194 K C 1.197 177.653 176.600 -0.240 0.000 1.031 194 K CA 0.184 56.367 56.287 -0.174 0.000 1.079 194 K CB 0.819 33.238 32.500 -0.135 0.000 0.857 194 K HN 0.048 nan 8.250 nan 0.000 0.535 195 V N -1.583 118.135 119.914 -0.326 0.000 3.219 195 V HA 0.103 4.223 4.120 -0.000 0.000 0.214 195 V C 1.795 177.745 176.094 -0.241 0.000 1.433 195 V CA 0.696 62.828 62.300 -0.281 0.000 1.301 195 V CB 0.200 31.811 31.823 -0.353 0.000 1.160 195 V HN 0.373 nan 8.190 nan 0.000 0.505 196 G N 2.500 111.144 108.800 -0.260 0.000 2.900 196 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.212 196 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.212 196 G C 1.467 176.130 174.900 -0.396 0.000 1.359 196 G CA 2.019 46.977 45.100 -0.237 0.000 0.800 196 G HN 0.611 nan 8.290 nan 0.000 0.680 197 R N 0.041 120.004 120.500 -0.895 0.000 2.133 197 R HA -0.207 4.133 4.340 -0.000 0.000 0.245 197 R C 1.946 178.108 176.300 -0.230 0.000 1.137 197 R CA 2.021 57.843 56.100 -0.464 0.000 0.947 197 R CB -0.899 29.116 30.300 -0.475 0.000 0.865 197 R HN 0.444 nan 8.270 nan 0.000 0.437 198 Q N 0.884 120.545 119.800 -0.232 0.000 2.336 198 Q HA 0.082 4.422 4.340 -0.000 0.000 0.231 198 Q C -0.538 175.395 176.000 -0.111 0.000 0.900 198 Q CA 0.437 56.154 55.803 -0.143 0.000 0.966 198 Q CB 0.094 28.752 28.738 -0.133 0.000 1.219 198 Q HN 0.444 nan 8.270 nan 0.000 0.412 199 N N -1.350 117.290 118.700 -0.101 0.000 2.278 199 N HA 0.150 4.890 4.740 -0.000 0.000 0.239 199 N C -0.129 175.347 175.510 -0.057 0.000 1.411 199 N CA 0.531 53.537 53.050 -0.072 0.000 0.908 199 N CB 1.083 39.526 38.487 -0.073 0.000 1.307 199 N HN 0.295 nan 8.380 nan 0.000 0.522 200 G N 0.154 108.924 108.800 -0.050 0.000 3.299 200 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 200 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 200 G C -0.131 174.772 174.900 0.004 0.000 1.741 200 G CA -0.281 44.802 45.100 -0.028 0.000 1.151 200 G HN 0.939 nan 8.290 nan 0.000 0.561 201 V N 3.018 122.942 119.914 0.016 0.000 3.383 201 V HA -0.084 4.036 4.120 -0.000 0.000 0.276 201 V C 1.060 177.274 176.094 0.199 0.000 1.512 201 V CA 1.862 64.213 62.300 0.085 0.000 1.498 201 V CB -0.888 31.005 31.823 0.117 0.000 0.827 201 V HN 0.996 nan 8.190 nan 0.000 0.372 202 L N 5.465 126.759 121.223 0.117 0.000 2.490 202 L HA 0.470 4.811 4.340 -0.000 0.000 0.245 202 L C 1.443 178.328 176.870 0.024 0.000 1.185 202 L CA -0.489 54.413 54.840 0.103 0.000 0.813 202 L CB 0.022 42.093 42.059 0.021 0.000 1.233 202 L HN 0.581 nan 8.230 nan 0.000 0.489 203 E N 0.055 120.190 120.200 -0.108 0.000 2.072 203 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 203 E C 2.106 178.590 176.600 -0.193 0.000 0.982 203 E CA 1.158 57.346 56.400 -0.354 0.000 0.803 203 E CB -0.047 29.316 29.700 -0.562 0.000 0.755 203 E HN 0.627 nan 8.360 nan 0.000 0.453 204 S N 1.667 117.306 115.700 -0.102 0.000 2.413 204 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 204 S C 1.063 175.679 174.600 0.026 0.000 1.044 204 S CA 1.678 59.870 58.200 -0.013 0.000 1.024 204 S CB -0.309 62.888 63.200 -0.006 0.000 0.829 204 S HN 0.424 nan 8.310 nan 0.000 0.475 205 D N 0.130 120.533 120.400 0.005 0.000 3.008 205 D HA 0.202 4.842 4.640 -0.000 0.000 0.312 205 D C -0.382 175.944 176.300 0.043 0.000 1.361 205 D CA -0.284 53.737 54.000 0.036 0.000 0.858 205 D CB -0.603 40.205 40.800 0.013 0.000 1.098 205 D HN 0.266 nan 8.370 nan 0.000 0.482 206 I N 1.065 121.651 120.570 0.027 0.000 2.379 206 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 206 I C 1.095 177.238 176.117 0.043 0.000 1.063 206 I CA -0.448 60.847 61.300 -0.007 0.000 1.351 206 I CB 1.293 39.258 38.000 -0.060 0.000 1.410 206 I HN 0.104 nan 8.210 nan 0.000 0.505 207 G N 4.911 113.746 108.800 0.058 0.000 2.353 207 G HA2 0.484 4.444 3.960 -0.000 0.000 0.284 207 G HA3 0.484 4.444 3.960 -0.000 0.000 0.284 207 G C -0.373 174.502 174.900 -0.042 0.000 1.172 207 G CA -0.259 44.862 45.100 0.036 0.000 0.854 207 G HN 0.523 nan 8.290 nan 0.000 0.485 208 V N 1.202 121.050 119.914 -0.110 0.000 3.284 208 V HA -0.116 4.004 4.120 -0.000 0.000 0.470 208 V C -0.192 175.718 176.094 -0.306 0.000 0.682 208 V CA 0.698 62.867 62.300 -0.219 0.000 2.009 208 V CB -0.944 30.770 31.823 -0.181 0.000 2.467 208 V HN 1.170 nan 8.190 nan 0.000 0.498 209 K N 5.462 125.611 120.400 -0.417 0.000 2.550 209 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 209 K C -1.286 175.081 176.600 -0.387 0.000 0.943 209 K CA -0.749 55.328 56.287 -0.350 0.000 0.806 209 K CB 1.397 33.765 32.500 -0.220 0.000 1.289 209 K HN 0.338 nan 8.250 nan 0.000 0.435 210 F N 2.970 122.884 119.950 -0.060 0.000 2.420 210 F HA 0.292 4.819 4.527 -0.000 0.000 0.352 210 F C 0.981 176.753 175.800 -0.047 0.000 1.108 210 F CA -0.131 57.835 58.000 -0.056 0.000 1.162 210 F CB 0.813 39.754 39.000 -0.099 0.000 1.118 210 F HN 0.462 nan 8.300 nan 0.000 0.510 211 D N 0.490 120.971 120.400 0.134 0.000 2.758 211 D HA 0.411 5.051 4.640 -0.000 0.000 0.262 211 D C -0.137 176.198 176.300 0.059 0.000 1.113 211 D CA -0.278 53.783 54.000 0.101 0.000 1.114 211 D CB 2.318 43.236 40.800 0.196 0.000 1.363 211 D HN 0.523 nan 8.370 nan 0.000 0.617 212 T N -2.028 112.523 114.554 -0.005 0.000 3.855 212 T HA 0.279 4.629 4.350 -0.000 0.000 0.313 212 T C -0.011 174.607 174.700 -0.136 0.000 0.938 212 T CA -0.624 61.438 62.100 -0.063 0.000 1.011 212 T CB -0.025 68.798 68.868 -0.075 0.000 1.188 212 T HN 0.544 nan 8.240 nan 0.000 0.477 213 R N 0.113 120.462 120.500 -0.250 0.000 2.888 213 R HA 0.541 4.881 4.340 -0.000 0.000 0.264 213 R C -0.926 175.044 176.300 -0.551 0.000 1.045 213 R CA -1.016 54.812 56.100 -0.454 0.000 0.962 213 R CB 0.905 30.859 30.300 -0.578 0.000 1.210 213 R HN 0.128 nan 8.270 nan 0.000 0.479 214 N N 1.124 119.447 118.700 -0.628 0.000 3.034 214 N HA 0.140 4.880 4.740 -0.000 0.000 0.265 214 N C -1.016 174.304 175.510 -0.317 0.000 1.166 214 N CA -0.529 52.302 53.050 -0.366 0.000 1.081 214 N CB 0.123 38.362 38.487 -0.413 0.000 1.378 214 N HN 0.343 nan 8.380 nan 0.000 0.520 215 F N 2.273 122.101 119.950 -0.204 0.000 2.616 215 F HA 0.035 4.562 4.527 -0.000 0.000 0.331 215 F C 1.550 177.241 175.800 -0.181 0.000 1.309 215 F CA 0.109 57.954 58.000 -0.259 0.000 1.068 215 F CB 0.016 38.713 39.000 -0.504 0.000 1.464 215 F HN 0.569 nan 8.300 nan 0.000 0.667 216 R N 0.717 121.225 120.500 0.013 0.000 2.475 216 R HA 0.056 4.396 4.340 -0.000 0.000 0.050 216 R C 0.557 176.851 176.300 -0.010 0.000 0.505 216 R CA 0.085 56.139 56.100 -0.077 0.000 0.784 216 R CB -0.793 29.215 30.300 -0.486 0.000 0.896 216 R HN 0.555 nan 8.270 nan 0.000 0.567 217 L N -0.773 120.454 121.223 0.007 0.000 2.044 217 L HA 0.140 4.480 4.340 -0.000 0.000 0.205 217 L C 2.258 179.188 176.870 0.100 0.000 1.075 217 L CA 1.836 56.692 54.840 0.027 0.000 0.747 217 L CB -0.363 41.663 42.059 -0.054 0.000 0.903 217 L HN 0.430 nan 8.230 nan 0.000 0.435 218 G N -0.130 108.739 108.800 0.115 0.000 2.418 218 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 218 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 218 G C 0.639 175.623 174.900 0.141 0.000 1.158 218 G CA -0.219 44.942 45.100 0.102 0.000 0.771 218 G HN 0.182 nan 8.290 nan 0.000 0.545 219 F N 1.799 121.774 119.950 0.041 0.000 2.295 219 F HA -0.107 4.420 4.527 -0.000 0.000 0.410 219 F C 0.260 176.083 175.800 0.038 0.000 0.891 219 F CA 0.412 58.440 58.000 0.047 0.000 1.125 219 F CB 0.434 39.458 39.000 0.040 0.000 0.860 219 F HN 0.087 nan 8.300 nan 0.000 0.551 220 D N 8.742 128.771 120.400 -0.617 0.000 2.425 220 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 220 D C -1.679 174.249 176.300 -0.620 0.000 1.080 220 D CA -1.770 51.985 54.000 -0.408 0.000 0.836 220 D CB 1.953 42.581 40.800 -0.286 0.000 1.125 220 D HN 0.240 nan 8.370 nan 0.000 0.525 221 P HA -0.139 nan 4.420 nan 0.000 0.222 221 P C 1.170 178.432 177.300 -0.062 0.000 1.142 221 P CA 0.680 63.787 63.100 0.011 0.000 0.788 221 P CB 0.714 32.493 31.700 0.132 0.000 0.767 222 V N -0.502 119.334 119.914 -0.131 0.000 2.599 222 V HA -0.068 4.052 4.120 -0.000 0.000 0.237 222 V C 2.617 178.627 176.094 -0.139 0.000 1.081 222 V CA 1.904 64.147 62.300 -0.095 0.000 1.107 222 V CB -1.714 30.069 31.823 -0.066 0.000 0.808 222 V HN 0.041 nan 8.190 nan 0.000 0.486 223 T N 0.549 114.990 114.554 -0.189 0.000 2.699 223 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 223 T C 1.543 176.114 174.700 -0.215 0.000 1.036 223 T CA 2.037 64.024 62.100 -0.189 0.000 1.147 223 T CB -0.672 68.064 68.868 -0.219 0.000 0.862 223 T HN 0.981 nan 8.240 nan 0.000 0.446 224 G N 0.571 109.149 108.800 -0.370 0.000 2.136 224 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 224 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 224 G C -0.071 174.719 174.900 -0.183 0.000 0.989 224 G CA 0.052 44.981 45.100 -0.285 0.000 0.682 224 G HN 0.525 nan 8.290 nan 0.000 0.522 225 L N -0.738 120.300 121.223 -0.308 0.000 2.359 225 L HA 0.571 4.911 4.340 -0.000 0.000 0.256 225 L C 0.526 177.338 176.870 -0.097 0.000 1.026 225 L CA -1.434 53.352 54.840 -0.090 0.000 0.828 225 L CB 2.251 44.270 42.059 -0.066 0.000 1.406 225 L HN -0.148 nan 8.230 nan 0.000 0.413 226 V N 2.778 122.722 119.914 0.051 0.000 2.149 226 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 226 V C 1.474 177.538 176.094 -0.050 0.000 1.349 226 V CA -0.251 62.081 62.300 0.054 0.000 1.289 226 V CB 0.079 31.957 31.823 0.091 0.000 1.401 226 V HN 0.717 nan 8.190 nan 0.000 0.501 227 M N 3.563 123.107 119.600 -0.092 0.000 2.186 227 M HA -0.209 4.271 4.480 -0.000 0.000 0.249 227 M C 0.012 176.243 176.300 -0.115 0.000 1.081 227 M CA 2.277 57.494 55.300 -0.138 0.000 1.072 227 M CB -2.436 30.074 32.600 -0.150 0.000 1.318 227 M HN 0.367 nan 8.290 nan 0.000 0.405 228 P HA -0.033 nan 4.420 nan 0.000 0.222 228 P C 0.911 178.178 177.300 -0.056 0.000 1.142 228 P CA 2.120 65.190 63.100 -0.050 0.000 0.788 228 P CB -0.156 31.529 31.700 -0.024 0.000 0.767 229 G N -2.448 106.301 108.800 -0.085 0.000 2.162 229 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 229 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 229 G C 0.075 174.912 174.900 -0.105 0.000 0.976 229 G CA 0.046 45.096 45.100 -0.084 0.000 0.655 229 G HN 0.385 nan 8.290 nan 0.000 0.533 230 V N -0.300 119.535 119.914 -0.132 0.000 2.851 230 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 230 V C -0.441 175.572 176.094 -0.135 0.000 1.129 230 V CA -1.382 60.844 62.300 -0.123 0.000 0.932 230 V CB 1.814 33.626 31.823 -0.018 0.000 1.024 230 V HN 0.248 nan 8.190 nan 0.000 0.426 231 Y N 1.969 122.314 120.300 0.075 0.000 2.637 231 Y HA 0.136 4.686 4.550 -0.000 0.000 0.350 231 Y C 1.452 177.305 175.900 -0.079 0.000 1.069 231 Y CA 0.259 58.366 58.100 0.012 0.000 1.397 231 Y CB 0.919 39.407 38.460 0.047 0.000 1.163 231 Y HN 0.698 nan 8.280 nan 0.000 0.527 232 T N 3.687 118.271 114.554 0.051 0.000 2.609 232 T HA -0.198 4.152 4.350 -0.000 0.000 0.257 232 T C 0.881 175.543 174.700 -0.064 0.000 1.032 232 T CA -0.059 62.035 62.100 -0.011 0.000 1.244 232 T CB -0.446 68.407 68.868 -0.025 0.000 1.003 232 T HN 0.604 nan 8.240 nan 0.000 0.507 233 N N 4.962 123.651 118.700 -0.018 0.000 2.938 233 N HA 0.035 4.775 4.740 -0.000 0.000 0.286 233 N C -0.071 175.435 175.510 -0.007 0.000 1.316 233 N CA 0.249 53.285 53.050 -0.024 0.000 1.063 233 N CB -0.150 38.347 38.487 0.017 0.000 1.388 233 N HN 0.737 nan 8.380 nan 0.000 0.545 234 E N -0.738 119.452 120.200 -0.017 0.000 2.212 234 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 234 E C -1.075 175.616 176.600 0.151 0.000 0.902 234 E CA -1.029 55.437 56.400 0.111 0.000 0.779 234 E CB 1.469 31.332 29.700 0.272 0.000 1.172 234 E HN 0.293 nan 8.360 nan 0.000 0.409 235 A N 3.176 126.113 122.820 0.196 0.000 2.320 235 A HA 0.366 4.686 4.320 -0.000 0.000 0.287 235 A C -0.631 177.184 177.584 0.385 0.000 1.181 235 A CA -0.072 52.073 52.037 0.181 0.000 0.831 235 A CB -0.001 19.018 19.000 0.032 0.000 1.102 235 A HN 0.618 nan 8.150 nan 0.000 0.513 236 F N 0.002 119.858 119.950 -0.156 0.000 2.577 236 F HA 0.278 4.804 4.527 -0.000 0.000 0.276 236 F C 0.768 176.522 175.800 -0.076 0.000 1.032 236 F CA 0.968 58.888 58.000 -0.133 0.000 1.297 236 F CB -0.109 38.766 39.000 -0.209 0.000 1.061 236 F HN 0.763 nan 8.300 nan 0.000 0.680 237 H N -1.679 117.334 119.070 -0.095 0.000 3.081 237 H HA 0.359 4.915 4.556 -0.000 0.000 0.322 237 H C -3.063 172.225 175.328 -0.067 0.000 1.266 237 H CA -1.626 54.373 56.048 -0.081 0.000 1.279 237 H CB 1.919 31.662 29.762 -0.031 0.000 1.954 237 H HN -0.291 nan 8.280 nan 0.000 0.530 238 P HA 0.201 nan 4.420 nan 0.000 0.271 238 P C -1.110 176.214 177.300 0.041 0.000 1.218 238 P CA 0.146 63.088 63.100 -0.263 0.000 0.780 238 P CB 0.677 32.156 31.700 -0.367 0.000 0.901 239 D N 1.390 121.887 120.400 0.161 0.000 2.615 239 D HA 0.350 4.990 4.640 -0.000 0.000 0.267 239 D C -1.172 175.264 176.300 0.227 0.000 1.236 239 D CA -0.642 53.568 54.000 0.350 0.000 0.839 239 D CB 1.255 42.410 40.800 0.592 0.000 1.380 239 D HN 0.279 nan 8.370 nan 0.000 0.433 240 I N -1.787 118.910 120.570 0.211 0.000 2.465 240 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 240 I C -0.857 175.269 176.117 0.015 0.000 1.014 240 I CA -1.139 60.176 61.300 0.026 0.000 1.093 240 I CB 1.694 39.672 38.000 -0.037 0.000 1.267 240 I HN 0.271 nan 8.210 nan 0.000 0.431 241 I N 6.376 126.869 120.570 -0.127 0.000 2.437 241 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 241 I C -0.397 175.633 176.117 -0.146 0.000 0.984 241 I CA -0.682 60.525 61.300 -0.154 0.000 1.214 241 I CB 1.836 39.639 38.000 -0.329 0.000 1.365 241 I HN 0.478 nan 8.210 nan 0.000 0.469 242 L N 5.888 127.108 121.223 -0.006 0.000 2.371 242 L HA 0.587 4.927 4.340 -0.000 0.000 0.262 242 L C -0.670 176.337 176.870 0.228 0.000 1.006 242 L CA -0.741 54.155 54.840 0.094 0.000 0.818 242 L CB 2.412 44.600 42.059 0.216 0.000 1.354 242 L HN 0.440 nan 8.230 nan 0.000 0.415 243 L N 1.523 122.781 121.223 0.059 0.000 2.358 243 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 243 L C -2.168 174.225 176.870 -0.796 0.000 1.032 243 L CA -1.822 52.968 54.840 -0.083 0.000 0.805 243 L CB 2.147 44.235 42.059 0.048 0.000 1.253 243 L HN 0.267 nan 8.230 nan 0.000 0.452 244 P HA -0.007 nan 4.420 nan 0.000 0.267 244 P C 0.560 177.339 177.300 -0.869 0.000 1.201 244 P CA 0.898 63.119 63.100 -1.466 0.000 0.775 244 P CB 0.444 31.789 31.700 -0.592 0.000 0.854 245 G N -0.056 108.308 108.800 -0.727 0.000 2.322 245 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 245 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 245 G C 0.532 174.890 174.900 -0.903 0.000 0.992 245 G CA 0.661 45.248 45.100 -0.855 0.000 0.624 245 G HN 0.849 nan 8.290 nan 0.000 0.543 246 C N -1.614 117.308 119.300 -0.630 0.000 2.651 246 C HA 1.109 5.569 4.460 -0.000 0.000 0.416 246 C C 1.072 175.934 174.990 -0.213 0.000 1.818 246 C CA 0.011 58.775 59.018 -0.424 0.000 1.790 246 C CB 1.254 28.855 27.740 -0.231 0.000 2.048 246 C HN 2.246 nan 8.230 nan 0.000 0.470 247 G N -1.372 107.318 108.800 -0.184 0.000 2.324 247 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 247 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 247 G C -1.262 173.680 174.900 0.069 0.000 1.297 247 G CA 0.190 45.284 45.100 -0.011 0.000 0.853 247 G HN 2.187 nan 8.290 nan 0.000 0.535 248 V N -2.287 117.763 119.914 0.227 0.000 3.001 248 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 248 V C -1.301 174.974 176.094 0.300 0.000 1.099 248 V CA -0.684 61.785 62.300 0.282 0.000 0.989 248 V CB 2.197 34.110 31.823 0.150 0.000 1.040 248 V HN 1.053 nan 8.190 nan 0.000 0.434 249 D N 1.130 121.582 120.400 0.087 0.000 2.863 249 D HA 0.448 5.088 4.640 -0.000 0.000 0.245 249 D C -0.932 175.187 176.300 -0.302 0.000 1.211 249 D CA -0.408 53.571 54.000 -0.036 0.000 0.888 249 D CB 2.053 42.730 40.800 -0.205 0.000 1.483 249 D HN 0.481 nan 8.370 nan 0.000 0.533 250 F N 1.427 121.375 119.950 -0.003 0.000 2.682 250 F HA 0.099 4.626 4.527 -0.000 0.000 0.308 250 F C 2.323 178.092 175.800 -0.051 0.000 1.093 250 F CA -0.229 57.730 58.000 -0.067 0.000 1.244 250 F CB 0.536 39.350 39.000 -0.311 0.000 1.052 250 F HN 0.323 nan 8.300 nan 0.000 0.573 251 T N -0.848 113.743 114.554 0.061 0.000 2.771 251 T HA -0.282 4.068 4.350 -0.000 0.000 0.262 251 T C 0.733 175.293 174.700 -0.233 0.000 1.027 251 T CA 1.846 63.872 62.100 -0.122 0.000 1.159 251 T CB -0.437 68.210 68.868 -0.367 0.000 0.844 251 T HN 0.284 nan 8.240 nan 0.000 0.478 252 H N 0.029 119.089 119.070 -0.017 0.000 2.429 252 H HA 0.660 5.216 4.556 -0.000 0.000 0.237 252 H C -0.329 174.938 175.328 -0.102 0.000 1.378 252 H CA -0.286 55.685 56.048 -0.128 0.000 1.170 252 H CB 0.339 29.951 29.762 -0.249 0.000 1.671 252 H HN 0.194 nan 8.280 nan 0.000 0.541 253 S N 0.280 116.065 115.700 0.141 0.000 2.556 253 S HA 0.283 4.753 4.470 -0.000 0.000 0.280 253 S C 0.353 175.042 174.600 0.149 0.000 1.141 253 S CA -0.729 57.578 58.200 0.179 0.000 0.883 253 S CB 1.265 64.627 63.200 0.269 0.000 1.103 253 S HN 0.465 nan 8.310 nan 0.000 0.453 254 R N 2.677 123.243 120.500 0.110 0.000 2.297 254 R HA 0.284 4.624 4.340 -0.000 0.000 0.197 254 R C 1.551 177.795 176.300 -0.094 0.000 0.943 254 R CA 0.288 56.395 56.100 0.011 0.000 1.038 254 R CB -0.226 30.083 30.300 0.015 0.000 0.957 254 R HN 0.624 nan 8.270 nan 0.000 0.484 255 L N 0.494 121.677 121.223 -0.066 0.000 2.189 255 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 255 L C 2.584 179.182 176.870 -0.452 0.000 1.097 255 L CA 1.386 56.111 54.840 -0.191 0.000 0.764 255 L CB -0.580 41.418 42.059 -0.103 0.000 0.900 255 L HN 0.259 nan 8.230 nan 0.000 0.436 256 S N 0.655 115.945 115.700 -0.683 0.000 2.368 256 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 256 S C 1.888 176.121 174.600 -0.611 0.000 1.044 256 S CA 2.021 59.542 58.200 -1.133 0.000 1.062 256 S CB -0.376 62.196 63.200 -1.047 0.000 0.931 256 S HN 0.491 nan 8.310 nan 0.000 0.440 257 N N 1.089 119.574 118.700 -0.358 0.000 2.348 257 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 257 N C 1.597 176.972 175.510 -0.225 0.000 1.019 257 N CA 1.216 54.131 53.050 -0.226 0.000 0.880 257 N CB -0.525 37.880 38.487 -0.137 0.000 0.965 257 N HN 0.466 nan 8.380 nan 0.000 0.437 258 L N 0.843 121.903 121.223 -0.273 0.000 2.131 258 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 258 L C 1.957 178.654 176.870 -0.288 0.000 1.087 258 L CA 1.073 55.764 54.840 -0.248 0.000 0.767 258 L CB -0.281 41.624 42.059 -0.256 0.000 0.917 258 L HN 0.055 nan 8.230 nan 0.000 0.441 259 L N -0.195 120.801 121.223 -0.377 0.000 2.291 259 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 259 L C 1.361 178.031 176.870 -0.333 0.000 1.120 259 L CA 0.687 55.296 54.840 -0.386 0.000 0.799 259 L CB -0.854 40.937 42.059 -0.447 0.000 0.925 259 L HN 0.552 nan 8.230 nan 0.000 0.446 260 G N 1.232 109.881 108.800 -0.252 0.000 2.248 260 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 260 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 260 G C -0.147 174.716 174.900 -0.063 0.000 1.085 260 G CA -0.303 44.750 45.100 -0.079 0.000 0.845 260 G HN 0.279 nan 8.290 nan 0.000 0.494 261 I N 0.224 120.637 120.570 -0.262 0.000 2.468 261 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 261 I C 0.350 176.404 176.117 -0.105 0.000 1.038 261 I CA -0.784 60.308 61.300 -0.347 0.000 1.083 261 I CB 1.484 39.025 38.000 -0.765 0.000 1.223 261 I HN 0.110 nan 8.210 nan 0.000 0.443 262 R N 4.484 124.991 120.500 0.012 0.000 2.888 262 R HA 0.589 4.929 4.340 -0.000 0.000 0.266 262 R C -0.819 175.457 176.300 -0.040 0.000 1.020 262 R CA -1.194 54.969 56.100 0.105 0.000 0.963 262 R CB 2.404 32.716 30.300 0.020 0.000 1.197 262 R HN 0.398 nan 8.270 nan 0.000 0.481 263 K N 1.256 121.547 120.400 -0.182 0.000 2.270 263 K HA 0.167 4.487 4.320 -0.000 0.000 0.276 263 K C 0.761 177.309 176.600 -0.086 0.000 1.023 263 K CA -0.127 56.006 56.287 -0.258 0.000 0.955 263 K CB 1.012 33.329 32.500 -0.305 0.000 0.975 263 K HN 0.360 nan 8.250 nan 0.000 0.471 264 R N 1.311 121.804 120.500 -0.012 0.000 2.323 264 R HA -0.062 4.278 4.340 -0.000 0.000 0.198 264 R C 0.155 176.471 176.300 0.027 0.000 0.988 264 R CA 0.904 57.020 56.100 0.026 0.000 1.041 264 R CB 0.208 30.549 30.300 0.068 0.000 0.926 264 R HN 0.509 nan 8.270 nan 0.000 0.476 265 Q N -0.993 118.815 119.800 0.013 0.000 3.394 265 Q HA 0.156 4.496 4.340 -0.000 0.000 0.285 265 Q C -2.280 173.691 176.000 -0.048 0.000 0.866 265 Q CA -1.507 54.309 55.803 0.023 0.000 0.844 265 Q CB 1.687 30.469 28.738 0.073 0.000 1.472 265 Q HN -0.029 nan 8.270 nan 0.000 0.401 266 P HA -0.245 nan 4.420 nan 0.000 0.221 266 P C 0.581 177.686 177.300 -0.324 0.000 1.160 266 P CA 1.728 64.613 63.100 -0.358 0.000 0.933 266 P CB 0.051 31.354 31.700 -0.662 0.000 0.793 267 F N -1.072 118.899 119.950 0.034 0.000 2.494 267 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 267 F C 1.309 177.126 175.800 0.028 0.000 1.106 267 F CA 0.651 58.671 58.000 0.035 0.000 1.452 267 F CB -1.221 37.798 39.000 0.031 0.000 1.085 267 F HN -0.015 nan 8.300 nan 0.000 0.569 268 Q N 2.417 122.295 119.800 0.130 0.000 2.837 268 Q HA 0.041 4.381 4.340 -0.000 0.000 0.235 268 Q C 0.006 176.036 176.000 0.050 0.000 1.348 268 Q CA -0.267 55.585 55.803 0.081 0.000 0.990 268 Q CB -0.519 28.247 28.738 0.047 0.000 1.570 268 Q HN 0.482 nan 8.270 nan 0.000 0.575 269 E N 0.584 120.824 120.200 0.067 0.000 3.025 269 E HA -0.003 4.347 4.350 -0.000 0.000 0.248 269 E C 0.186 176.800 176.600 0.023 0.000 0.938 269 E CA 0.491 56.922 56.400 0.050 0.000 0.958 269 E CB -0.082 29.650 29.700 0.054 0.000 0.898 269 E HN 0.612 nan 8.360 nan 0.000 0.537 270 G N 4.063 112.886 108.800 0.038 0.000 2.823 270 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.235 270 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.235 270 G C -0.979 174.004 174.900 0.138 0.000 3.696 270 G CA -0.927 44.197 45.100 0.038 0.000 0.652 270 G HN 0.539 nan 8.290 nan 0.000 0.431 271 F N 2.664 122.658 119.950 0.072 0.000 2.377 271 F HA 0.578 5.105 4.527 -0.000 0.000 0.360 271 F C 0.810 176.731 175.800 0.202 0.000 1.147 271 F CA -0.668 57.441 58.000 0.180 0.000 1.170 271 F CB 0.392 39.498 39.000 0.176 0.000 1.339 271 F HN 0.083 nan 8.300 nan 0.000 0.552 272 R N 6.201 127.039 120.500 0.564 0.000 2.451 272 R HA 0.445 4.785 4.340 -0.000 0.000 0.307 272 R C -1.185 175.456 176.300 0.569 0.000 0.965 272 R CA -0.803 55.561 56.100 0.440 0.000 0.865 272 R CB 2.321 32.765 30.300 0.240 0.000 1.174 272 R HN 0.635 nan 8.270 nan 0.000 0.455 273 I N 3.174 124.070 120.570 0.543 0.000 2.428 273 I HA 0.209 4.379 4.170 -0.000 0.000 0.279 273 I C -0.407 175.938 176.117 0.381 0.000 1.040 273 I CA -0.107 61.503 61.300 0.516 0.000 1.171 273 I CB 1.400 39.684 38.000 0.474 0.000 1.312 273 I HN 0.520 nan 8.210 nan 0.000 0.470 274 T N 5.470 120.230 114.554 0.344 0.000 2.828 274 T HA 0.010 4.360 4.350 -0.000 0.000 0.290 274 T C 0.686 175.523 174.700 0.227 0.000 1.019 274 T CA 0.058 62.309 62.100 0.253 0.000 1.031 274 T CB 0.976 69.969 68.868 0.210 0.000 1.001 274 T HN 0.550 nan 8.240 nan 0.000 0.531 275 Y N 1.304 121.633 120.300 0.049 0.000 2.145 275 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 275 Y C 2.297 178.230 175.900 0.056 0.000 1.145 275 Y CA 1.824 59.941 58.100 0.029 0.000 1.148 275 Y CB -0.295 38.140 38.460 -0.042 0.000 0.981 275 Y HN 0.732 nan 8.280 nan 0.000 0.507 276 D N 0.120 120.590 120.400 0.116 0.000 2.203 276 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 276 D C 1.451 177.753 176.300 0.004 0.000 0.997 276 D CA 1.747 55.763 54.000 0.026 0.000 0.863 276 D CB -0.107 40.747 40.800 0.090 0.000 0.928 276 D HN 0.551 nan 8.370 nan 0.000 0.458 277 D N 0.214 120.670 120.400 0.094 0.000 2.117 277 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 277 D C 1.257 177.634 176.300 0.129 0.000 0.982 277 D CA 0.230 54.338 54.000 0.180 0.000 0.828 277 D CB -0.044 40.977 40.800 0.369 0.000 0.967 277 D HN 0.295 nan 8.370 nan 0.000 0.464 278 L N 2.235 123.489 121.223 0.053 0.000 2.869 278 L HA 0.033 4.373 4.340 -0.000 0.000 0.240 278 L C 0.971 177.767 176.870 -0.125 0.000 1.448 278 L CA -0.242 54.593 54.840 -0.010 0.000 1.158 278 L CB -0.825 41.215 42.059 -0.032 0.000 1.497 278 L HN -0.048 nan 8.230 nan 0.000 0.447 279 E N 1.001 121.158 120.200 -0.072 0.000 2.683 279 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 279 E C 0.896 177.429 176.600 -0.111 0.000 1.434 279 E CA 0.530 56.873 56.400 -0.093 0.000 1.137 279 E CB 0.331 30.009 29.700 -0.036 0.000 0.992 279 E HN 0.417 nan 8.360 nan 0.000 0.607 280 G N -0.571 108.173 108.800 -0.094 0.000 2.903 280 G HA2 0.102 4.062 3.960 -0.000 0.000 0.332 280 G HA3 0.102 4.062 3.960 -0.000 0.000 0.332 280 G C 0.512 175.311 174.900 -0.168 0.000 0.190 280 G CA 0.700 45.733 45.100 -0.112 0.000 1.231 280 G HN 1.084 nan 8.290 nan 0.000 0.363 281 G N 2.109 110.752 108.800 -0.261 0.000 2.678 281 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.175 281 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.175 281 G C -0.315 174.407 174.900 -0.297 0.000 1.078 281 G CA -0.203 44.723 45.100 -0.290 0.000 0.864 281 G HN 0.970 nan 8.290 nan 0.000 0.521 282 N N 0.888 119.344 118.700 -0.407 0.000 2.430 282 N HA 0.419 5.159 4.740 -0.000 0.000 0.292 282 N C 0.835 176.146 175.510 -0.332 0.000 1.051 282 N CA -0.583 52.295 53.050 -0.287 0.000 0.917 282 N CB 1.727 40.083 38.487 -0.219 0.000 1.164 282 N HN 0.316 nan 8.380 nan 0.000 0.484 283 I N 2.571 123.006 120.570 -0.224 0.000 2.919 283 I HA -0.076 4.094 4.170 -0.000 0.000 0.299 283 I C -1.807 174.298 176.117 -0.020 0.000 1.221 283 I CA -0.699 60.474 61.300 -0.212 0.000 1.424 283 I CB -0.258 37.493 38.000 -0.414 0.000 1.358 283 I HN 0.186 nan 8.210 nan 0.000 0.551 284 P HA 0.094 nan 4.420 nan 0.000 0.272 284 P C -0.554 177.031 177.300 0.475 0.000 1.254 284 P CA -0.221 63.118 63.100 0.399 0.000 0.795 284 P CB 0.602 32.631 31.700 0.550 0.000 1.022 285 A N 0.442 123.526 122.820 0.441 0.000 2.269 285 A HA 0.617 4.937 4.320 -0.000 0.000 0.327 285 A C -0.530 177.190 177.584 0.226 0.000 1.112 285 A CA -0.724 51.530 52.037 0.363 0.000 0.865 285 A CB 0.094 19.256 19.000 0.270 0.000 1.227 285 A HN 0.435 nan 8.150 nan 0.000 0.498 286 L N 0.769 122.071 121.223 0.131 0.000 2.334 286 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 286 L C -0.008 176.854 176.870 -0.013 0.000 1.075 286 L CA -0.688 54.138 54.840 -0.023 0.000 0.804 286 L CB 0.996 43.010 42.059 -0.075 0.000 1.174 286 L HN 0.696 nan 8.230 nan 0.000 0.438 287 L N 2.176 123.367 121.223 -0.054 0.000 2.461 287 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 287 L C 0.512 177.356 176.870 -0.043 0.000 1.197 287 L CA 0.392 55.193 54.840 -0.066 0.000 0.836 287 L CB 0.358 42.340 42.059 -0.128 0.000 1.105 287 L HN 0.507 nan 8.230 nan 0.000 0.477 288 D N 3.805 124.192 120.400 -0.020 0.000 2.608 288 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 288 D C 1.388 177.708 176.300 0.033 0.000 1.123 288 D CA 0.177 54.176 54.000 -0.001 0.000 1.030 288 D CB 0.399 41.203 40.800 0.007 0.000 1.093 288 D HN 0.568 nan 8.370 nan 0.000 0.497 289 V N 3.450 123.372 119.914 0.014 0.000 2.277 289 V HA -0.317 3.803 4.120 -0.000 0.000 0.255 289 V C 1.606 177.760 176.094 0.099 0.000 1.074 289 V CA 2.193 64.523 62.300 0.049 0.000 1.058 289 V CB -0.010 31.826 31.823 0.020 0.000 0.656 289 V HN 0.433 nan 8.190 nan 0.000 0.449 290 D N -0.153 120.281 120.400 0.056 0.000 2.078 290 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 290 D C 2.229 178.561 176.300 0.053 0.000 0.990 290 D CA 1.924 55.951 54.000 0.046 0.000 0.827 290 D CB -0.571 40.241 40.800 0.020 0.000 0.975 290 D HN 0.578 nan 8.370 nan 0.000 0.451 291 A N 0.643 123.493 122.820 0.050 0.000 1.859 291 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 291 A C 2.241 179.865 177.584 0.066 0.000 1.209 291 A CA 2.091 54.154 52.037 0.044 0.000 0.639 291 A CB -1.543 17.481 19.000 0.040 0.000 0.835 291 A HN 0.393 nan 8.150 nan 0.000 0.450 292 Y N 0.343 120.632 120.300 -0.018 0.000 1.997 292 Y HA -0.379 4.171 4.550 -0.000 0.000 0.265 292 Y C 2.611 178.503 175.900 -0.013 0.000 1.193 292 Y CA 2.769 60.859 58.100 -0.017 0.000 1.106 292 Y CB -0.732 37.717 38.460 -0.018 0.000 0.940 292 Y HN 0.488 nan 8.280 nan 0.000 0.494 293 Q N -0.325 119.481 119.800 0.011 0.000 1.975 293 Q HA -0.250 4.090 4.340 -0.000 0.000 0.205 293 Q C 2.548 178.474 176.000 -0.122 0.000 0.990 293 Q CA 1.699 57.441 55.803 -0.101 0.000 0.845 293 Q CB -0.610 28.163 28.738 0.059 0.000 0.913 293 Q HN 0.671 nan 8.270 nan 0.000 0.420 294 A N 0.430 123.219 122.820 -0.052 0.000 1.927 294 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 294 A C 2.105 179.644 177.584 -0.076 0.000 1.185 294 A CA 1.991 53.999 52.037 -0.048 0.000 0.639 294 A CB -0.890 18.096 19.000 -0.023 0.000 0.820 294 A HN 0.413 nan 8.150 nan 0.000 0.451 295 S N -1.636 114.006 115.700 -0.097 0.000 2.537 295 S HA 0.035 4.505 4.470 -0.000 0.000 0.240 295 S C 0.724 175.237 174.600 -0.145 0.000 0.981 295 S CA 0.571 58.708 58.200 -0.106 0.000 0.948 295 S CB -0.727 62.417 63.200 -0.093 0.000 0.759 295 S HN 0.385 nan 8.310 nan 0.000 0.531 376 K N 0.442 120.846 120.400 0.007 0.000 2.580 376 K HA 0.180 4.500 4.320 -0.000 0.000 0.258 376 K C -2.500 174.134 176.600 0.055 0.000 0.936 376 K CA -1.400 54.895 56.287 0.014 0.000 0.852 376 K CB 2.036 34.575 32.500 0.065 0.000 1.329 376 K HN 0.206 nan 8.250 nan 0.000 0.430 377 P HA -0.259 nan 4.420 nan 0.000 0.213 377 P C 1.337 178.691 177.300 0.089 0.000 1.170 377 P CA 1.730 64.869 63.100 0.066 0.000 0.902 377 P CB -0.008 31.731 31.700 0.065 0.000 0.789 378 V N -1.495 118.523 119.914 0.174 0.000 0.811 378 V HA -0.451 3.669 4.120 -0.000 0.000 0.097 378 V C 1.845 177.949 176.094 0.016 0.000 1.319 378 V CA 2.819 65.175 62.300 0.093 0.000 3.129 378 V CB -2.171 29.695 31.823 0.072 0.000 0.563 378 V HN 0.137 nan 8.190 nan 0.000 0.469 379 I N 0.366 120.941 120.570 0.008 0.000 2.442 379 I HA -0.260 3.910 4.170 -0.000 0.000 0.261 379 I C 1.722 177.834 176.117 -0.008 0.000 1.132 379 I CA 1.963 63.256 61.300 -0.012 0.000 1.412 379 I CB -0.772 37.221 38.000 -0.010 0.000 1.091 379 I HN 0.534 nan 8.210 nan 0.000 0.448 380 K N 3.483 123.885 120.400 0.005 0.000 2.361 380 K HA 0.066 4.386 4.320 -0.000 0.000 0.283 380 K C -2.144 174.454 176.600 -0.005 0.000 1.078 380 K CA -1.095 55.193 56.287 0.002 0.000 1.041 380 K CB 0.190 32.697 32.500 0.012 0.000 0.932 380 K HN 0.065 nan 8.250 nan 0.000 0.462 381 P HA 0.047 nan 4.420 nan 0.000 0.285 381 P C -0.500 176.795 177.300 -0.008 0.000 1.448 381 P CA -0.804 62.301 63.100 0.009 0.000 0.953 381 P CB 0.647 32.366 31.700 0.033 0.000 1.175 382 L N 4.042 125.246 121.223 -0.032 0.000 2.927 382 L HA -0.117 4.223 4.340 -0.000 0.000 0.292 382 L C 1.145 177.908 176.870 -0.178 0.000 1.088 382 L CA 1.499 56.279 54.840 -0.099 0.000 0.969 382 L CB -1.011 40.985 42.059 -0.104 0.000 1.399 382 L HN 0.335 nan 8.230 nan 0.000 0.458 383 T N 3.702 118.151 114.554 -0.175 0.000 3.043 383 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 383 T C 0.731 175.234 174.700 -0.328 0.000 1.094 383 T CA 1.436 63.426 62.100 -0.184 0.000 1.127 383 T CB 0.222 69.033 68.868 -0.096 0.000 0.905 383 T HN 0.766 nan 8.240 nan 0.000 0.490 384 E N 0.164 120.117 120.200 -0.412 0.000 4.448 384 E HA 0.432 4.782 4.350 -0.000 0.000 0.159 384 E C -1.197 175.101 176.600 -0.504 0.000 1.117 384 E CA -0.706 55.444 56.400 -0.416 0.000 0.873 384 E CB 1.009 30.600 29.700 -0.182 0.000 1.896 384 E HN 0.248 nan 8.360 nan 0.000 0.412 385 D N -0.642 119.631 120.400 -0.212 0.000 2.871 385 D HA 0.071 4.711 4.640 -0.000 0.000 0.330 385 D C -0.846 175.433 176.300 -0.035 0.000 1.364 385 D CA -0.554 53.388 54.000 -0.095 0.000 0.759 385 D CB -0.327 40.487 40.800 0.024 0.000 1.325 385 D HN 0.193 nan 8.370 nan 0.000 0.452 386 S N -0.693 115.008 115.700 0.002 0.000 2.589 386 S HA 0.106 4.576 4.470 -0.000 0.000 0.256 386 S C 0.418 175.019 174.600 0.002 0.000 1.383 386 S CA 0.192 58.394 58.200 0.004 0.000 0.983 386 S CB -0.152 63.059 63.200 0.018 0.000 0.908 386 S HN 0.636 nan 8.310 nan 0.000 0.572 387 K N -0.167 120.232 120.400 -0.003 0.000 2.905 387 K HA -0.236 4.084 4.320 -0.000 0.000 0.256 387 K C -0.668 175.921 176.600 -0.018 0.000 1.008 387 K CA 0.992 57.273 56.287 -0.010 0.000 0.752 387 K CB -1.550 30.945 32.500 -0.008 0.000 1.216 387 K HN 0.596 nan 8.250 nan 0.000 0.479 388 K N 0.276 120.663 120.400 -0.022 0.000 5.029 388 K HA -0.262 4.058 4.320 -0.000 0.000 0.303 388 K C -0.529 176.055 176.600 -0.027 0.000 0.753 388 K CA 1.111 57.378 56.287 -0.033 0.000 0.889 388 K CB -0.713 31.767 32.500 -0.033 0.000 1.950 388 K HN 0.328 nan 8.250 nan 0.000 0.390 389 R N 1.009 121.503 120.500 -0.009 0.000 2.514 389 R HA 0.277 4.617 4.340 -0.000 0.000 0.301 389 R C 0.024 176.353 176.300 0.048 0.000 0.962 389 R CA -0.717 55.398 56.100 0.024 0.000 0.882 389 R CB 1.729 32.071 30.300 0.070 0.000 1.143 389 R HN 0.478 nan 8.270 nan 0.000 0.452 390 S N 1.517 117.246 115.700 0.049 0.000 2.565 390 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 390 S C -0.061 174.659 174.600 0.200 0.000 1.309 390 S CA -0.563 57.666 58.200 0.049 0.000 1.043 390 S CB 0.527 63.731 63.200 0.005 0.000 0.939 390 S HN 0.565 nan 8.310 nan 0.000 0.504 391 Y N 2.006 122.276 120.300 -0.049 0.000 2.775 391 Y HA 0.298 4.848 4.550 -0.000 0.000 0.349 391 Y C 0.853 176.622 175.900 -0.217 0.000 1.094 391 Y CA -1.619 56.428 58.100 -0.089 0.000 1.467 391 Y CB -1.759 36.712 38.460 0.019 0.000 1.272 391 Y HN 0.735 nan 8.280 nan 0.000 0.515 392 N N 1.402 120.057 118.700 -0.075 0.000 2.770 392 N HA -0.240 4.500 4.740 -0.000 0.000 0.283 392 N C -0.525 174.934 175.510 -0.086 0.000 1.009 392 N CA 0.609 53.576 53.050 -0.138 0.000 0.828 392 N CB -0.507 37.803 38.487 -0.295 0.000 0.939 392 N HN 0.404 nan 8.380 nan 0.000 0.580 393 L N 1.463 122.684 121.223 -0.003 0.000 2.380 393 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 393 L C 2.404 179.294 176.870 0.034 0.000 1.138 393 L CA -0.458 54.406 54.840 0.039 0.000 0.832 393 L CB 0.676 42.769 42.059 0.056 0.000 1.124 393 L HN 0.335 nan 8.230 nan 0.000 0.454 394 I N 0.526 121.134 120.570 0.064 0.000 2.185 394 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 394 I C 0.959 177.101 176.117 0.042 0.000 1.088 394 I CA 1.273 62.610 61.300 0.063 0.000 1.347 394 I CB -0.174 37.887 38.000 0.102 0.000 1.041 394 I HN 0.701 nan 8.210 nan 0.000 0.415 395 S N -0.574 115.148 115.700 0.036 0.000 2.625 395 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 395 S C 0.123 174.731 174.600 0.013 0.000 1.161 395 S CA -0.788 57.424 58.200 0.021 0.000 0.820 395 S CB 1.081 64.291 63.200 0.018 0.000 1.137 395 S HN 0.254 nan 8.310 nan 0.000 0.470 396 N N 1.266 119.969 118.700 0.005 0.000 2.513 396 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 396 N C 0.248 175.756 175.510 -0.003 0.000 1.056 396 N CA 1.390 54.440 53.050 0.000 0.000 0.907 396 N CB -0.356 38.129 38.487 -0.003 0.000 0.954 396 N HN 0.618 nan 8.380 nan 0.000 0.445 397 D N 0.146 120.543 120.400 -0.005 0.000 2.805 397 D HA 0.031 4.671 4.640 -0.000 0.000 0.271 397 D C 0.503 176.787 176.300 -0.027 0.000 1.166 397 D CA 0.131 54.121 54.000 -0.017 0.000 1.004 397 D CB -0.740 40.048 40.800 -0.020 0.000 1.136 397 D HN -0.173 nan 8.370 nan 0.000 0.444 398 S N 0.660 116.340 115.700 -0.033 0.000 2.593 398 S HA -0.029 4.441 4.470 -0.000 0.000 0.303 398 S C 1.538 176.114 174.600 -0.039 0.000 1.267 398 S CA 0.669 58.828 58.200 -0.068 0.000 1.047 398 S CB 0.737 63.917 63.200 -0.034 0.000 0.777 398 S HN 0.460 nan 8.310 nan 0.000 0.498 399 T N 0.866 115.351 114.554 -0.115 0.000 3.081 399 T HA 0.212 4.562 4.350 -0.000 0.000 0.255 399 T C 0.391 175.224 174.700 0.222 0.000 1.113 399 T CA 0.099 62.199 62.100 0.000 0.000 1.082 399 T CB -0.274 68.560 68.868 -0.058 0.000 0.939 399 T HN 0.446 nan 8.240 nan 0.000 0.506 400 F N 2.615 122.628 119.950 0.105 0.000 2.371 400 F HA 0.462 4.989 4.527 -0.000 0.000 0.329 400 F C 1.359 177.209 175.800 0.083 0.000 1.107 400 F CA -1.257 56.805 58.000 0.104 0.000 1.137 400 F CB 1.272 40.319 39.000 0.078 0.000 1.214 400 F HN 0.071 nan 8.300 nan 0.000 0.536 401 T N -0.907 113.811 114.554 0.273 0.000 2.936 401 T HA 0.195 4.545 4.350 -0.000 0.000 0.282 401 T C 0.320 175.069 174.700 0.081 0.000 1.003 401 T CA -0.713 61.464 62.100 0.128 0.000 1.005 401 T CB 1.752 70.666 68.868 0.076 0.000 1.097 401 T HN 0.673 nan 8.240 nan 0.000 0.532 402 Q N -0.452 119.342 119.800 -0.010 0.000 2.472 402 Q HA 0.120 4.460 4.340 -0.000 0.000 0.208 402 Q C -0.455 175.649 176.000 0.173 0.000 0.958 402 Q CA 0.365 56.206 55.803 0.062 0.000 0.932 402 Q CB -0.130 28.594 28.738 -0.022 0.000 1.007 402 Q HN 0.663 nan 8.270 nan 0.000 0.508 403 Y N 0.885 121.204 120.300 0.032 0.000 2.480 403 Y HA 0.143 4.693 4.550 -0.000 0.000 0.341 403 Y C 0.296 176.158 175.900 -0.064 0.000 1.031 403 Y CA -0.701 57.376 58.100 -0.039 0.000 1.295 403 Y CB 0.455 38.795 38.460 -0.200 0.000 1.162 403 Y HN -0.100 nan 8.280 nan 0.000 0.523 404 R N 2.102 122.717 120.500 0.192 0.000 2.346 404 R HA 0.280 4.620 4.340 -0.000 0.000 0.311 404 R C -0.624 175.654 176.300 -0.036 0.000 0.983 404 R CA -0.415 55.683 56.100 -0.004 0.000 0.880 404 R CB 1.581 31.798 30.300 -0.138 0.000 1.100 404 R HN 0.494 nan 8.270 nan 0.000 0.453 405 S N 2.527 118.185 115.700 -0.070 0.000 2.454 405 S HA 0.157 4.627 4.470 -0.000 0.000 0.306 405 S C 0.406 175.074 174.600 0.114 0.000 1.100 405 S CA -0.815 57.393 58.200 0.013 0.000 1.087 405 S CB 0.547 63.750 63.200 0.006 0.000 1.019 405 S HN 0.748 nan 8.310 nan 0.000 0.480 406 W N 5.372 126.709 121.300 0.061 0.000 2.352 406 W HA -0.170 4.490 4.660 -0.000 0.000 0.322 406 W C 1.688 178.296 176.519 0.148 0.000 1.208 406 W CA 1.875 59.276 57.345 0.093 0.000 1.286 406 W CB -0.990 28.534 29.460 0.107 0.000 1.167 406 W HN 0.976 nan 8.180 nan 0.000 0.469 407 Y N 0.847 121.181 120.300 0.056 0.000 2.219 407 Y HA -0.357 4.193 4.550 -0.000 0.000 0.283 407 Y C 2.208 178.013 175.900 -0.158 0.000 1.191 407 Y CA 2.611 60.615 58.100 -0.161 0.000 1.199 407 Y CB -0.682 37.864 38.460 0.143 0.000 0.972 407 Y HN 0.036 nan 8.280 nan 0.000 0.527 408 L N -1.213 119.980 121.223 -0.049 0.000 2.023 408 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 408 L C 2.818 179.598 176.870 -0.149 0.000 1.073 408 L CA 1.021 55.821 54.840 -0.068 0.000 0.745 408 L CB -1.226 40.768 42.059 -0.110 0.000 0.900 408 L HN 0.239 nan 8.230 nan 0.000 0.435 409 A N -0.526 122.164 122.820 -0.216 0.000 1.948 409 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 409 A C 2.194 179.590 177.584 -0.313 0.000 1.177 409 A CA 1.852 53.753 52.037 -0.227 0.000 0.636 409 A CB -0.978 17.912 19.000 -0.185 0.000 0.815 409 A HN 0.471 nan 8.150 nan 0.000 0.449 410 Y N 2.043 121.939 120.300 -0.674 0.000 2.089 410 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 410 Y C 1.891 177.487 175.900 -0.506 0.000 1.139 410 Y CA 2.505 60.187 58.100 -0.696 0.000 1.123 410 Y CB -0.119 37.676 38.460 -1.109 0.000 0.980 410 Y HN 0.543 nan 8.280 nan 0.000 0.493 411 N N -2.663 115.792 118.700 -0.408 0.000 2.236 411 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 411 N C 0.285 175.445 175.510 -0.583 0.000 1.114 411 N CA 0.514 53.267 53.050 -0.494 0.000 0.859 411 N CB -0.541 37.648 38.487 -0.498 0.000 0.982 411 N HN 0.409 nan 8.380 nan 0.000 0.493 412 Y N 0.121 120.241 120.300 -0.300 0.000 2.445 412 Y HA 0.477 5.027 4.550 -0.000 0.000 0.247 412 Y C 1.498 177.270 175.900 -0.212 0.000 1.129 412 Y CA -0.506 57.452 58.100 -0.238 0.000 1.251 412 Y CB 0.726 39.038 38.460 -0.246 0.000 1.176 412 Y HN 0.065 nan 8.280 nan 0.000 0.522 413 G N -0.787 107.941 108.800 -0.121 0.000 2.521 413 G HA2 0.110 4.070 3.960 -0.000 0.000 0.323 413 G HA3 0.110 4.070 3.960 -0.000 0.000 0.323 413 G C -1.120 173.703 174.900 -0.128 0.000 1.211 413 G CA -0.543 44.488 45.100 -0.114 0.000 0.979 413 G HN -0.057 nan 8.290 nan 0.000 0.490 414 D N 0.257 120.604 120.400 -0.089 0.000 2.554 414 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 414 D C -1.160 175.075 176.300 -0.108 0.000 1.213 414 D CA -1.125 52.827 54.000 -0.079 0.000 0.900 414 D CB 1.368 42.141 40.800 -0.045 0.000 1.135 414 D HN -0.095 nan 8.370 nan 0.000 0.522 415 P HA -0.111 nan 4.420 nan 0.000 0.218 415 P C 1.094 178.330 177.300 -0.108 0.000 1.149 415 P CA 1.112 64.114 63.100 -0.164 0.000 0.817 415 P CB 0.274 31.874 31.700 -0.166 0.000 0.785 416 Q N -1.521 118.238 119.800 -0.068 0.000 2.187 416 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 416 Q C 1.741 177.735 176.000 -0.010 0.000 0.957 416 Q CA 1.847 57.628 55.803 -0.037 0.000 0.857 416 Q CB -0.255 28.465 28.738 -0.029 0.000 0.929 416 Q HN 0.346 nan 8.270 nan 0.000 0.453 417 T N -4.070 110.480 114.554 -0.008 0.000 2.958 417 T HA 0.231 4.581 4.350 -0.000 0.000 0.256 417 T C 1.069 175.800 174.700 0.052 0.000 0.983 417 T CA 0.212 62.325 62.100 0.022 0.000 0.924 417 T CB 0.341 69.215 68.868 0.010 0.000 1.136 417 T HN 0.160 nan 8.240 nan 0.000 0.506 418 G N 1.749 110.558 108.800 0.015 0.000 2.393 418 G HA2 0.361 4.321 3.960 -0.000 0.000 0.268 418 G HA3 0.361 4.321 3.960 -0.000 0.000 0.268 418 G C 0.680 175.645 174.900 0.110 0.000 1.472 418 G CA -0.080 45.033 45.100 0.022 0.000 1.059 418 G HN 0.189 nan 8.290 nan 0.000 0.555 419 I N -0.253 120.345 120.570 0.046 0.000 2.716 419 I HA 0.107 4.277 4.170 -0.000 0.000 0.259 419 I C 2.688 178.746 176.117 -0.099 0.000 1.172 419 I CA 0.313 61.645 61.300 0.052 0.000 1.478 419 I CB -0.322 37.722 38.000 0.074 0.000 1.104 419 I HN 0.509 nan 8.210 nan 0.000 0.439 420 R N -0.283 120.086 120.500 -0.218 0.000 2.303 420 R HA -0.158 4.182 4.340 -0.000 0.000 0.225 420 R C 2.214 178.400 176.300 -0.190 0.000 1.114 420 R CA 1.345 57.181 56.100 -0.441 0.000 1.007 420 R CB -0.157 29.643 30.300 -0.833 0.000 0.861 420 R HN 0.312 nan 8.270 nan 0.000 0.471 421 S N 0.114 115.799 115.700 -0.026 0.000 2.406 421 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 421 S C 1.071 175.796 174.600 0.208 0.000 1.020 421 S CA 0.869 59.124 58.200 0.092 0.000 0.965 421 S CB -0.062 63.236 63.200 0.165 0.000 0.798 421 S HN 0.703 nan 8.310 nan 0.000 0.488 422 W N 1.981 123.301 121.300 0.033 0.000 2.252 422 W HA 0.406 5.066 4.660 -0.000 0.000 0.338 422 W C -0.449 176.102 176.519 0.053 0.000 0.914 422 W CA 0.103 57.464 57.345 0.028 0.000 1.754 422 W CB -1.232 28.228 29.460 0.001 0.000 1.135 422 W HN 0.279 nan 8.180 nan 0.000 0.531 423 T N -1.002 113.392 114.554 -0.266 0.000 2.896 423 T HA 0.717 5.067 4.350 -0.000 0.000 0.297 423 T C -1.452 173.345 174.700 0.162 0.000 1.108 423 T CA -0.677 61.300 62.100 -0.204 0.000 1.004 423 T CB 2.911 71.594 68.868 -0.309 0.000 1.159 423 T HN 0.166 nan 8.240 nan 0.000 0.499 424 L N 2.127 123.439 121.223 0.149 0.000 2.385 424 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 424 L C -1.231 175.663 176.870 0.040 0.000 0.990 424 L CA -1.443 53.510 54.840 0.188 0.000 0.821 424 L CB 1.842 43.960 42.059 0.097 0.000 1.279 424 L HN 0.796 nan 8.230 nan 0.000 0.412 425 L N 5.227 126.315 121.223 -0.225 0.000 2.385 425 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 425 L C -0.775 176.011 176.870 -0.139 0.000 1.106 425 L CA 0.371 55.007 54.840 -0.340 0.000 0.856 425 L CB 0.113 41.658 42.059 -0.856 0.000 1.186 425 L HN 0.641 nan 8.230 nan 0.000 0.453 426 C N 1.689 120.965 119.300 -0.040 0.000 2.913 426 C HA 0.581 5.041 4.460 -0.000 0.000 0.322 426 C C 0.398 175.454 174.990 0.110 0.000 1.292 426 C CA -0.838 58.191 59.018 0.018 0.000 1.649 426 C CB 1.727 29.473 27.740 0.009 0.000 2.139 426 C HN 0.800 nan 8.230 nan 0.000 0.475 427 T N 3.502 118.094 114.554 0.063 0.000 2.928 427 T HA 0.104 4.454 4.350 -0.000 0.000 0.305 427 T C -1.464 173.258 174.700 0.037 0.000 1.035 427 T CA 0.088 62.228 62.100 0.067 0.000 1.145 427 T CB 0.387 69.269 68.868 0.023 0.000 0.963 427 T HN 0.567 nan 8.240 nan 0.000 0.545 428 P HA -0.152 nan 4.420 nan 0.000 0.201 428 P C 0.070 177.328 177.300 -0.070 0.000 1.046 428 P CA 1.208 64.267 63.100 -0.068 0.000 0.942 428 P CB 0.077 31.716 31.700 -0.100 0.000 0.733 429 D N -2.376 117.990 120.400 -0.056 0.000 4.874 429 D HA -0.104 4.536 4.640 -0.000 0.000 0.228 429 D C 0.549 176.812 176.300 -0.063 0.000 1.423 429 D CA 0.558 54.530 54.000 -0.047 0.000 1.130 429 D CB -0.622 40.151 40.800 -0.045 0.000 0.564 429 D HN 0.065 nan 8.370 nan 0.000 0.272 430 V N 2.473 122.361 119.914 -0.043 0.000 2.488 430 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 430 V C 2.655 178.713 176.094 -0.060 0.000 1.046 430 V CA 2.639 64.904 62.300 -0.057 0.000 1.053 430 V CB -1.126 30.685 31.823 -0.020 0.000 0.679 430 V HN 0.797 nan 8.190 nan 0.000 0.458 431 T N -3.079 111.459 114.554 -0.026 0.000 2.896 431 T HA -0.320 4.030 4.350 -0.000 0.000 0.270 431 T C 1.418 176.084 174.700 -0.056 0.000 1.104 431 T CA 1.428 63.513 62.100 -0.025 0.000 1.115 431 T CB -1.323 67.550 68.868 0.008 0.000 0.843 431 T HN 1.044 nan 8.240 nan 0.000 0.523 432 C N -0.284 118.974 119.300 -0.070 0.000 4.933 432 C HA 0.098 4.558 4.460 -0.000 0.000 0.249 432 C C 1.153 176.106 174.990 -0.062 0.000 1.406 432 C CA 0.559 59.528 59.018 -0.083 0.000 1.505 432 C CB -2.048 25.638 27.740 -0.090 0.000 1.870 432 C HN 1.800 nan 8.230 nan 0.000 0.651 433 G N 0.031 108.805 108.800 -0.042 0.000 2.661 433 G HA2 0.347 4.307 3.960 -0.000 0.000 0.262 433 G HA3 0.347 4.307 3.960 -0.000 0.000 0.262 433 G C -0.481 174.415 174.900 -0.008 0.000 1.310 433 G CA 0.037 45.121 45.100 -0.026 0.000 1.160 433 G HN 0.849 nan 8.290 nan 0.000 0.598 434 S N 2.406 118.109 115.700 0.006 0.000 2.714 434 S HA 0.236 4.706 4.470 -0.000 0.000 0.318 434 S C 0.477 175.102 174.600 0.041 0.000 1.219 434 S CA 0.206 58.423 58.200 0.028 0.000 1.175 434 S CB 0.636 63.853 63.200 0.028 0.000 0.961 434 S HN 0.539 nan 8.310 nan 0.000 0.518 435 E N 2.373 122.599 120.200 0.045 0.000 2.222 435 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 435 E C -0.296 176.363 176.600 0.098 0.000 0.963 435 E CA -0.834 55.599 56.400 0.055 0.000 0.837 435 E CB 1.343 31.049 29.700 0.009 0.000 1.183 435 E HN 0.586 nan 8.360 nan 0.000 0.403 436 Q N -0.372 119.514 119.800 0.143 0.000 2.248 436 Q HA 0.650 4.990 4.340 -0.000 0.000 0.263 436 Q C -0.297 175.848 176.000 0.242 0.000 1.007 436 Q CA -1.084 54.846 55.803 0.213 0.000 0.877 436 Q CB 1.463 30.368 28.738 0.278 0.000 1.315 436 Q HN 0.285 nan 8.270 nan 0.000 0.454 437 V N -2.218 117.860 119.914 0.274 0.000 2.769 437 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 437 V C -1.244 175.109 176.094 0.431 0.000 1.061 437 V CA -0.942 61.491 62.300 0.222 0.000 0.931 437 V CB 1.167 33.017 31.823 0.045 0.000 1.010 437 V HN 0.814 nan 8.190 nan 0.000 0.433 438 Y N 1.185 121.484 120.300 -0.002 0.000 2.377 438 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 438 Y C -0.487 175.407 175.900 -0.009 0.000 1.011 438 Y CA -0.865 57.267 58.100 0.052 0.000 1.093 438 Y CB 2.102 40.603 38.460 0.069 0.000 1.201 438 Y HN 0.686 nan 8.280 nan 0.000 0.455 439 W N 1.207 122.557 121.300 0.082 0.000 2.390 439 W HA 0.589 5.249 4.660 -0.000 0.000 0.362 439 W C -0.709 175.778 176.519 -0.055 0.000 1.206 439 W CA -0.273 57.062 57.345 -0.017 0.000 1.355 439 W CB 1.663 31.036 29.460 -0.144 0.000 1.278 439 W HN 0.368 nan 8.180 nan 0.000 0.653 440 S N 0.737 116.565 115.700 0.213 0.000 2.563 440 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 440 S C -1.157 173.400 174.600 -0.071 0.000 1.155 440 S CA -0.935 57.280 58.200 0.026 0.000 0.928 440 S CB 0.433 63.663 63.200 0.050 0.000 1.107 440 S HN 0.448 nan 8.310 nan 0.000 0.462 441 L N 1.770 122.908 121.223 -0.141 0.000 3.083 441 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 441 L C -2.100 174.631 176.870 -0.232 0.000 1.307 441 L CA -1.952 52.777 54.840 -0.184 0.000 0.897 441 L CB 0.629 42.605 42.059 -0.138 0.000 1.306 441 L HN 0.398 nan 8.230 nan 0.000 0.569 442 P HA -0.278 nan 4.420 nan 0.000 0.229 442 P C 0.596 177.765 177.300 -0.219 0.000 1.152 442 P CA 1.731 64.621 63.100 -0.351 0.000 0.915 442 P CB 0.123 31.372 31.700 -0.750 0.000 0.784 443 D N -2.983 117.288 120.400 -0.214 0.000 2.340 443 D HA 0.125 4.765 4.640 -0.000 0.000 0.217 443 D C 1.463 177.697 176.300 -0.110 0.000 1.081 443 D CA 0.374 54.291 54.000 -0.139 0.000 0.842 443 D CB 0.165 40.885 40.800 -0.133 0.000 0.934 443 D HN 0.308 nan 8.370 nan 0.000 0.511 444 M N -0.725 118.806 119.600 -0.116 0.000 2.180 444 M HA 0.095 4.575 4.480 -0.000 0.000 0.289 444 M C -0.781 175.472 176.300 -0.078 0.000 1.089 444 M CA 0.219 55.461 55.300 -0.096 0.000 1.120 444 M CB 0.939 33.475 32.600 -0.108 0.000 1.864 444 M HN -0.242 nan 8.290 nan 0.000 0.636 445 M N 1.283 120.834 119.600 -0.082 0.000 2.644 445 M HA 0.444 4.924 4.480 -0.000 0.000 0.316 445 M C -0.497 175.778 176.300 -0.042 0.000 1.200 445 M CA -0.380 54.884 55.300 -0.060 0.000 0.944 445 M CB 1.215 33.769 32.600 -0.077 0.000 1.691 445 M HN 0.077 nan 8.290 nan 0.000 0.471 446 Q N 0.981 120.770 119.800 -0.017 0.000 2.354 446 Q HA 0.174 4.514 4.340 -0.000 0.000 0.244 446 Q C -0.880 175.120 176.000 -0.000 0.000 0.969 446 Q CA -0.308 55.495 55.803 -0.001 0.000 0.885 446 Q CB 0.788 29.533 28.738 0.012 0.000 1.241 446 Q HN 0.444 nan 8.270 nan 0.000 0.461 447 D N 3.545 123.959 120.400 0.025 0.000 2.338 447 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 447 D C -2.231 174.137 176.300 0.112 0.000 1.237 447 D CA -1.326 52.707 54.000 0.055 0.000 0.883 447 D CB 0.235 41.092 40.800 0.095 0.000 1.087 447 D HN 0.109 nan 8.370 nan 0.000 0.485 448 P HA -0.140 nan 4.420 nan 0.000 0.259 448 P C 1.214 178.691 177.300 0.295 0.000 1.163 448 P CA -0.039 63.181 63.100 0.200 0.000 0.760 448 P CB 0.669 32.485 31.700 0.193 0.000 0.762 449 V N 2.826 122.832 119.914 0.152 0.000 2.275 449 V HA -0.428 3.692 4.120 -0.000 0.000 0.165 449 V C 1.883 178.018 176.094 0.068 0.000 0.956 449 V CA 2.961 65.315 62.300 0.089 0.000 1.690 449 V CB -2.417 29.440 31.823 0.057 0.000 1.014 449 V HN 0.799 nan 8.190 nan 0.000 0.453 450 T N -2.831 111.728 114.554 0.007 0.000 3.069 450 T HA 0.371 4.721 4.350 -0.000 0.000 0.252 450 T C 0.020 174.636 174.700 -0.140 0.000 1.053 450 T CA -0.134 61.910 62.100 -0.093 0.000 0.964 450 T CB -0.298 68.463 68.868 -0.179 0.000 1.005 450 T HN 0.234 nan 8.240 nan 0.000 0.532 451 F N 3.210 123.183 119.950 0.039 0.000 2.410 451 F HA 0.461 4.988 4.527 -0.000 0.000 0.334 451 F C 1.125 176.953 175.800 0.048 0.000 1.134 451 F CA -1.200 56.832 58.000 0.052 0.000 1.227 451 F CB 0.797 39.839 39.000 0.069 0.000 1.194 451 F HN 0.058 nan 8.300 nan 0.000 0.571 452 R N 0.071 120.708 120.500 0.229 0.000 2.664 452 R HA 0.661 5.001 4.340 -0.000 0.000 0.286 452 R C -0.961 175.441 176.300 0.170 0.000 0.967 452 R CA -0.937 55.253 56.100 0.150 0.000 0.933 452 R CB 1.271 31.626 30.300 0.092 0.000 1.146 452 R HN 0.639 nan 8.270 nan 0.000 0.468 453 S N 1.027 116.806 115.700 0.132 0.000 2.548 453 S HA 0.263 4.733 4.470 -0.000 0.000 0.277 453 S C 0.027 174.706 174.600 0.131 0.000 1.315 453 S CA -0.387 57.894 58.200 0.134 0.000 1.050 453 S CB 1.482 64.739 63.200 0.095 0.000 0.918 453 S HN 0.772 nan 8.310 nan 0.000 0.497 454 T N 0.096 114.755 114.554 0.176 0.000 2.647 454 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 454 T C 0.154 174.979 174.700 0.209 0.000 1.126 454 T CA -0.034 62.149 62.100 0.138 0.000 1.040 454 T CB 0.903 69.818 68.868 0.078 0.000 1.472 454 T HN 0.891 nan 8.240 nan 0.000 0.500 455 S N -0.044 115.724 115.700 0.114 0.000 2.819 455 S HA 0.267 4.737 4.470 -0.000 0.000 0.249 455 S C 0.307 174.855 174.600 -0.087 0.000 1.030 455 S CA -0.381 57.909 58.200 0.150 0.000 1.052 455 S CB -0.072 63.195 63.200 0.112 0.000 1.017 455 S HN 0.683 nan 8.310 nan 0.000 0.576 456 Q N 2.205 121.861 119.800 -0.239 0.000 2.490 456 Q HA 0.270 4.610 4.340 -0.000 0.000 0.226 456 Q C 0.925 176.496 176.000 -0.715 0.000 1.132 456 Q CA -0.523 55.085 55.803 -0.325 0.000 0.928 456 Q CB -0.044 28.589 28.738 -0.176 0.000 1.299 456 Q HN 0.451 nan 8.270 nan 0.000 0.528 457 I N 1.335 121.415 120.570 -0.818 0.000 2.292 457 I HA -0.389 3.781 4.170 -0.000 0.000 0.255 457 I C 1.447 177.214 176.117 -0.584 0.000 1.078 457 I CA 2.000 62.748 61.300 -0.920 0.000 1.365 457 I CB -1.361 36.487 38.000 -0.253 0.000 1.049 457 I HN 0.520 nan 8.210 nan 0.000 0.439 458 S N -0.838 114.651 115.700 -0.351 0.000 2.685 458 S HA 0.230 4.700 4.470 -0.000 0.000 0.240 458 S C 0.861 175.380 174.600 -0.135 0.000 0.967 458 S CA 0.054 58.147 58.200 -0.178 0.000 1.009 458 S CB -1.084 62.053 63.200 -0.105 0.000 0.776 458 S HN 0.777 nan 8.310 nan 0.000 0.467 459 N N -0.544 118.037 118.700 -0.197 0.000 1.958 459 N HA 0.210 4.950 4.740 -0.000 0.000 0.223 459 N C -0.963 174.590 175.510 0.072 0.000 1.395 459 N CA -0.255 52.776 53.050 -0.031 0.000 0.737 459 N CB 0.297 38.768 38.487 -0.026 0.000 1.155 459 N HN 0.147 nan 8.380 nan 0.000 0.529 460 F N 2.298 122.274 119.950 0.044 0.000 2.657 460 F HA 0.117 4.644 4.527 -0.000 0.000 0.347 460 F C -1.665 174.123 175.800 -0.020 0.000 1.180 460 F CA -0.903 57.106 58.000 0.015 0.000 1.383 460 F CB -0.302 38.692 39.000 -0.010 0.000 1.077 460 F HN 0.006 nan 8.300 nan 0.000 0.622 461 P HA 0.186 nan 4.420 nan 0.000 0.274 461 P C -0.971 176.092 177.300 -0.394 0.000 1.231 461 P CA -0.192 62.748 63.100 -0.266 0.000 0.790 461 P CB 0.731 32.340 31.700 -0.150 0.000 0.951 462 V N 2.499 121.885 119.914 -0.881 0.000 2.532 462 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 462 V C 1.202 177.092 176.094 -0.340 0.000 1.041 462 V CA -0.120 61.937 62.300 -0.406 0.000 0.926 462 V CB 1.626 33.302 31.823 -0.244 0.000 0.992 462 V HN 0.494 nan 8.190 nan 0.000 0.457 463 V N 0.127 119.944 119.914 -0.161 0.000 3.485 463 V HA 0.736 4.856 4.120 -0.000 0.000 0.280 463 V C 0.516 176.511 176.094 -0.165 0.000 1.495 463 V CA 0.575 62.783 62.300 -0.154 0.000 1.018 463 V CB 0.366 32.096 31.823 -0.155 0.000 0.818 463 V HN 0.999 nan 8.190 nan 0.000 0.436 464 G N -0.279 108.435 108.800 -0.142 0.000 2.755 464 G HA2 0.756 4.716 3.960 -0.000 0.000 0.297 464 G HA3 0.756 4.716 3.960 -0.000 0.000 0.297 464 G C -1.180 173.766 174.900 0.077 0.000 1.441 464 G CA 0.021 45.008 45.100 -0.188 0.000 0.964 464 G HN 0.822 nan 8.290 nan 0.000 0.540 465 A N 0.975 123.885 122.820 0.150 0.000 2.356 465 A HA 0.987 5.307 4.320 -0.000 0.000 0.323 465 A C -0.362 177.409 177.584 0.313 0.000 1.119 465 A CA -0.586 51.528 52.037 0.127 0.000 0.790 465 A CB 2.033 20.957 19.000 -0.126 0.000 1.273 465 A HN 1.118 nan 8.150 nan 0.000 0.452 466 E N 1.462 121.850 120.200 0.313 0.000 2.378 466 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 466 E C -1.950 174.792 176.600 0.238 0.000 0.979 466 E CA -0.758 55.824 56.400 0.303 0.000 0.795 466 E CB 1.162 31.142 29.700 0.467 0.000 1.221 466 E HN 0.573 nan 8.360 nan 0.000 0.428 467 L N 3.306 124.643 121.223 0.189 0.000 2.456 467 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 467 L C -0.379 176.594 176.870 0.171 0.000 1.189 467 L CA -0.174 54.765 54.840 0.165 0.000 0.846 467 L CB 0.728 42.870 42.059 0.140 0.000 1.111 467 L HN 0.619 nan 8.230 nan 0.000 0.475 468 L N 8.216 129.527 121.223 0.147 0.000 2.456 468 L HA 0.300 4.640 4.340 -0.000 0.000 0.277 468 L C -1.914 175.044 176.870 0.146 0.000 1.124 468 L CA -1.510 53.410 54.840 0.134 0.000 0.880 468 L CB -0.221 41.902 42.059 0.106 0.000 1.192 468 L HN 0.503 nan 8.230 nan 0.000 0.463 469 P HA -0.080 nan 4.420 nan 0.000 0.148 469 P C -1.330 176.048 177.300 0.129 0.000 0.993 469 P CA 0.613 63.799 63.100 0.143 0.000 1.195 469 P CB -0.410 31.382 31.700 0.153 0.000 1.599 470 V N 1.592 121.627 119.914 0.201 0.000 2.711 470 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 470 V C -0.136 176.188 176.094 0.383 0.000 1.097 470 V CA -0.728 61.691 62.300 0.198 0.000 0.906 470 V CB 1.942 33.843 31.823 0.131 0.000 1.015 470 V HN 0.344 nan 8.190 nan 0.000 0.427 471 H N 1.116 120.223 119.070 0.063 0.000 2.797 471 H HA 0.577 5.133 4.556 -0.000 0.000 0.362 471 H C -0.665 174.690 175.328 0.045 0.000 1.183 471 H CA -0.968 55.107 56.048 0.045 0.000 1.197 471 H CB 2.316 32.101 29.762 0.038 0.000 1.835 471 H HN 0.561 nan 8.280 nan 0.000 0.567 472 S N 1.969 117.740 115.700 0.119 0.000 2.488 472 S HA 0.109 4.579 4.470 -0.000 0.000 0.310 472 S C 0.007 174.636 174.600 0.048 0.000 1.093 472 S CA -0.661 57.583 58.200 0.073 0.000 1.129 472 S CB 0.266 63.478 63.200 0.020 0.000 0.989 472 S HN 0.268 nan 8.310 nan 0.000 0.479 473 K N 2.098 122.541 120.400 0.070 0.000 2.249 473 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 473 K C -0.275 176.250 176.600 -0.124 0.000 1.033 473 K CA -0.071 56.178 56.287 -0.063 0.000 0.946 473 K CB 1.103 33.590 32.500 -0.022 0.000 1.005 473 K HN 0.437 nan 8.250 nan 0.000 0.469 474 S N 3.090 118.593 115.700 -0.328 0.000 2.482 474 S HA 0.634 5.104 4.470 -0.000 0.000 0.303 474 S C -0.847 173.489 174.600 -0.440 0.000 1.091 474 S CA -0.610 57.467 58.200 -0.206 0.000 1.057 474 S CB 0.571 63.717 63.200 -0.091 0.000 1.031 474 S HN 0.353 nan 8.310 nan 0.000 0.485 475 F N 0.954 120.927 119.950 0.038 0.000 2.654 475 F HA 0.555 5.082 4.527 -0.000 0.000 0.334 475 F C -0.687 175.174 175.800 0.101 0.000 1.078 475 F CA -1.077 56.960 58.000 0.062 0.000 0.986 475 F CB 0.933 39.954 39.000 0.035 0.000 1.362 475 F HN 0.497 nan 8.300 nan 0.000 0.498 476 Y N 2.261 122.687 120.300 0.210 0.000 2.331 476 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 476 Y C -0.739 175.210 175.900 0.082 0.000 0.960 476 Y CA -1.154 57.006 58.100 0.100 0.000 1.130 476 Y CB 0.996 39.489 38.460 0.055 0.000 1.164 476 Y HN 0.534 nan 8.280 nan 0.000 0.458 477 N N 3.689 122.160 118.700 -0.382 0.000 2.750 477 N HA 0.099 4.839 4.740 -0.000 0.000 0.253 477 N C -0.546 174.755 175.510 -0.348 0.000 1.408 477 N CA -0.432 52.489 53.050 -0.215 0.000 0.780 477 N CB 0.582 38.998 38.487 -0.119 0.000 1.191 477 N HN 0.627 nan 8.380 nan 0.000 0.511 478 D N 0.569 120.752 120.400 -0.363 0.000 2.384 478 D HA -0.098 4.542 4.640 -0.000 0.000 0.222 478 D C 1.102 177.364 176.300 -0.064 0.000 0.976 478 D CA 0.782 54.662 54.000 -0.201 0.000 0.915 478 D CB 0.415 41.286 40.800 0.118 0.000 0.896 478 D HN 0.415 nan 8.370 nan 0.000 0.523 479 Q N -0.074 119.703 119.800 -0.038 0.000 2.500 479 Q HA 0.041 4.381 4.340 -0.000 0.000 0.213 479 Q C 0.545 176.580 176.000 0.058 0.000 0.974 479 Q CA 0.146 55.976 55.803 0.044 0.000 0.918 479 Q CB -0.249 28.513 28.738 0.040 0.000 0.980 479 Q HN 0.188 nan 8.270 nan 0.000 0.505 480 A N 0.125 122.934 122.820 -0.019 0.000 2.440 480 A HA 0.295 4.615 4.320 -0.000 0.000 0.251 480 A C 1.221 178.825 177.584 0.034 0.000 1.089 480 A CA 0.079 52.104 52.037 -0.020 0.000 0.779 480 A CB 0.511 19.462 19.000 -0.082 0.000 1.022 480 A HN 0.136 nan 8.150 nan 0.000 0.492 481 V N 0.461 120.397 119.914 0.037 0.000 2.070 481 V HA -0.333 3.787 4.120 -0.000 0.000 0.100 481 V C 1.032 177.190 176.094 0.107 0.000 0.533 481 V CA 2.597 64.930 62.300 0.054 0.000 1.406 481 V CB -2.708 29.143 31.823 0.047 0.000 1.610 481 V HN 1.169 nan 8.190 nan 0.000 0.921 482 Y N -0.605 119.703 120.300 0.013 0.000 2.498 482 Y HA 0.314 4.864 4.550 -0.000 0.000 0.259 482 Y C 2.102 178.025 175.900 0.037 0.000 1.086 482 Y CA 1.560 59.677 58.100 0.029 0.000 1.287 482 Y CB 0.862 39.335 38.460 0.021 0.000 1.146 482 Y HN 0.186 nan 8.280 nan 0.000 0.523 483 S N -0.167 115.622 115.700 0.147 0.000 2.387 483 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 483 S C 2.053 176.675 174.600 0.037 0.000 1.041 483 S CA 1.091 59.343 58.200 0.086 0.000 0.959 483 S CB -0.425 62.814 63.200 0.065 0.000 0.843 483 S HN 0.700 nan 8.310 nan 0.000 0.488 484 Q N 0.357 120.170 119.800 0.021 0.000 2.133 484 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 484 Q C 2.124 178.138 176.000 0.024 0.000 0.991 484 Q CA 1.978 57.785 55.803 0.007 0.000 0.867 484 Q CB -0.505 28.234 28.738 0.001 0.000 0.911 484 Q HN 0.527 nan 8.270 nan 0.000 0.417 485 L N 0.494 121.731 121.223 0.023 0.000 2.012 485 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 485 L C 2.192 179.172 176.870 0.184 0.000 1.073 485 L CA 1.786 56.658 54.840 0.053 0.000 0.748 485 L CB -0.212 41.795 42.059 -0.087 0.000 0.891 485 L HN 0.382 nan 8.230 nan 0.000 0.431 486 I N -1.631 118.992 120.570 0.090 0.000 2.703 486 I HA -0.097 4.073 4.170 -0.000 0.000 0.259 486 I C 2.552 178.776 176.117 0.179 0.000 1.151 486 I CA 0.362 61.765 61.300 0.172 0.000 1.470 486 I CB -0.297 37.727 38.000 0.039 0.000 1.112 486 I HN 0.221 nan 8.210 nan 0.000 0.437 487 R N 1.297 121.847 120.500 0.084 0.000 2.105 487 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 487 R C 2.167 178.469 176.300 0.003 0.000 1.135 487 R CA 1.737 57.860 56.100 0.038 0.000 0.967 487 R CB -0.119 30.183 30.300 0.003 0.000 0.861 487 R HN 0.429 nan 8.270 nan 0.000 0.442 488 Q N -0.949 118.821 119.800 -0.050 0.000 2.170 488 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 488 Q C 1.717 177.469 176.000 -0.414 0.000 0.976 488 Q CA 1.679 57.325 55.803 -0.262 0.000 0.858 488 Q CB -0.019 28.518 28.738 -0.335 0.000 0.907 488 Q HN 0.375 nan 8.270 nan 0.000 0.433 489 F N -0.736 119.158 119.950 -0.093 0.000 2.335 489 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 489 F C 2.449 178.212 175.800 -0.062 0.000 1.091 489 F CA 0.855 58.809 58.000 -0.077 0.000 1.399 489 F CB -0.347 38.631 39.000 -0.037 0.000 1.067 489 F HN -0.058 nan 8.300 nan 0.000 0.520 490 T N -0.349 114.284 114.554 0.131 0.000 2.708 490 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 490 T C 1.071 175.783 174.700 0.020 0.000 1.037 490 T CA 1.417 63.557 62.100 0.067 0.000 1.146 490 T CB -0.589 68.311 68.868 0.052 0.000 0.865 490 T HN 0.227 nan 8.240 nan 0.000 0.435 491 S N 1.966 117.658 115.700 -0.013 0.000 2.474 491 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 491 S C 0.950 175.499 174.600 -0.085 0.000 1.227 491 S CA -0.561 57.621 58.200 -0.029 0.000 1.050 491 S CB 0.389 63.584 63.200 -0.008 0.000 0.939 491 S HN 0.319 nan 8.310 nan 0.000 0.490 492 L N 2.383 123.573 121.223 -0.056 0.000 2.642 492 L HA 0.026 4.366 4.340 -0.000 0.000 0.236 492 L C 0.477 177.271 176.870 -0.126 0.000 1.169 492 L CA 0.400 55.198 54.840 -0.069 0.000 0.851 492 L CB -1.210 40.835 42.059 -0.023 0.000 0.968 492 L HN 0.702 nan 8.230 nan 0.000 0.453 493 T N -3.183 111.266 114.554 -0.174 0.000 2.909 493 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 493 T C -0.361 174.177 174.700 -0.270 0.000 1.073 493 T CA -0.580 61.409 62.100 -0.185 0.000 0.999 493 T CB 1.515 70.330 68.868 -0.087 0.000 1.098 493 T HN -0.006 nan 8.240 nan 0.000 0.477 494 H N 0.750 119.770 119.070 -0.083 0.000 2.727 494 H HA 0.295 4.851 4.556 -0.000 0.000 0.312 494 H C 1.594 176.862 175.328 -0.102 0.000 1.204 494 H CA -0.310 55.691 56.048 -0.078 0.000 1.122 494 H CB -0.634 29.080 29.762 -0.079 0.000 1.453 494 H HN 0.276 nan 8.280 nan 0.000 0.514 495 V N -0.491 119.358 119.914 -0.109 0.000 2.380 495 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 495 V C 1.497 177.333 176.094 -0.431 0.000 1.063 495 V CA 1.857 63.968 62.300 -0.315 0.000 1.055 495 V CB -0.497 30.987 31.823 -0.565 0.000 0.657 495 V HN 0.515 nan 8.190 nan 0.000 0.455 496 F N -0.382 119.532 119.950 -0.060 0.000 2.569 496 F HA 0.139 4.666 4.527 -0.000 0.000 0.295 496 F C 1.928 177.650 175.800 -0.131 0.000 1.115 496 F CA 0.854 58.799 58.000 -0.092 0.000 1.450 496 F CB -0.219 38.737 39.000 -0.074 0.000 1.107 496 F HN 0.161 nan 8.300 nan 0.000 0.563 497 N N 0.391 119.129 118.700 0.063 0.000 2.276 497 N HA 0.045 4.785 4.740 -0.000 0.000 0.212 497 N C 1.232 176.708 175.510 -0.058 0.000 1.127 497 N CA -0.012 53.042 53.050 0.006 0.000 0.834 497 N CB -0.158 38.378 38.487 0.080 0.000 1.014 497 N HN 0.007 nan 8.380 nan 0.000 0.491 498 R N -0.396 120.019 120.500 -0.143 0.000 2.338 498 R HA -0.222 4.118 4.340 -0.000 0.000 0.272 498 R C 0.048 176.560 176.300 0.354 0.000 1.180 498 R CA 1.467 57.543 56.100 -0.041 0.000 1.020 498 R CB -0.571 29.604 30.300 -0.208 0.000 0.885 498 R HN 0.394 nan 8.270 nan 0.000 0.488 499 F N 0.647 120.607 119.950 0.016 0.000 2.798 499 F HA 0.252 4.779 4.527 -0.000 0.000 0.333 499 F C -1.461 174.357 175.800 0.030 0.000 1.324 499 F CA -2.280 55.732 58.000 0.019 0.000 1.183 499 F CB 0.893 39.907 39.000 0.023 0.000 1.132 499 F HN -0.144 nan 8.300 nan 0.000 0.521 500 P HA -0.139 nan 4.420 nan 0.000 0.261 500 P C -0.045 177.318 177.300 0.106 0.000 1.277 500 P CA 1.258 64.414 63.100 0.094 0.000 0.748 500 P CB 0.154 31.861 31.700 0.012 0.000 1.062 501 E N -1.270 119.018 120.200 0.147 0.000 2.520 501 E HA 0.046 4.396 4.350 -0.000 0.000 0.201 501 E C 0.858 177.584 176.600 0.210 0.000 0.894 501 E CA -0.256 56.230 56.400 0.143 0.000 1.161 501 E CB -0.862 28.905 29.700 0.112 0.000 1.137 501 E HN 0.041 nan 8.360 nan 0.000 0.510 502 N N 2.581 121.429 118.700 0.247 0.000 2.374 502 N HA -0.107 4.633 4.740 -0.000 0.000 0.269 502 N C 0.497 176.151 175.510 0.240 0.000 1.310 502 N CA 0.244 53.479 53.050 0.308 0.000 0.877 502 N CB 0.639 39.286 38.487 0.267 0.000 1.096 502 N HN 0.090 nan 8.380 nan 0.000 0.484 503 Q N 2.840 122.801 119.800 0.267 0.000 2.368 503 Q HA -0.106 4.234 4.340 -0.000 0.000 0.210 503 Q C 1.096 177.272 176.000 0.293 0.000 0.982 503 Q CA 1.052 57.034 55.803 0.299 0.000 0.884 503 Q CB 0.170 29.149 28.738 0.402 0.000 0.933 503 Q HN 0.666 nan 8.270 nan 0.000 0.460 504 I N -0.536 120.080 120.570 0.077 0.000 3.284 504 I HA -0.146 4.024 4.170 -0.000 0.000 0.231 504 I C 1.909 178.035 176.117 0.015 0.000 1.041 504 I CA 0.485 61.762 61.300 -0.037 0.000 1.478 504 I CB -0.844 36.982 38.000 -0.289 0.000 1.340 504 I HN 0.020 nan 8.210 nan 0.000 0.449 505 L N 1.169 122.412 121.223 0.033 0.000 2.683 505 L HA -0.178 4.162 4.340 -0.000 0.000 0.236 505 L C 1.327 178.260 176.870 0.105 0.000 1.179 505 L CA 0.117 55.033 54.840 0.126 0.000 0.822 505 L CB -1.465 40.863 42.059 0.448 0.000 0.952 505 L HN 0.277 nan 8.230 nan 0.000 0.455 506 A N 0.745 123.637 122.820 0.121 0.000 2.407 506 A HA 0.084 4.404 4.320 -0.000 0.000 0.257 506 A C 0.832 178.439 177.584 0.038 0.000 1.131 506 A CA -0.084 52.011 52.037 0.096 0.000 0.803 506 A CB 0.041 19.114 19.000 0.122 0.000 1.083 506 A HN 0.357 nan 8.150 nan 0.000 0.512 507 R N 0.435 120.953 120.500 0.030 0.000 2.216 507 R HA 0.322 4.662 4.340 -0.000 0.000 0.332 507 R C -2.606 173.699 176.300 0.009 0.000 1.056 507 R CA -1.556 54.552 56.100 0.014 0.000 0.901 507 R CB 0.123 30.438 30.300 0.024 0.000 1.039 507 R HN 0.395 nan 8.270 nan 0.000 0.456 508 P HA -0.027 nan 4.420 nan 0.000 0.266 508 P C -2.493 174.787 177.300 -0.033 0.000 1.186 508 P CA -0.545 62.545 63.100 -0.017 0.000 0.767 508 P CB 0.135 31.825 31.700 -0.017 0.000 0.820 509 P HA 0.135 nan 4.420 nan 0.000 0.271 509 P C -0.753 176.521 177.300 -0.044 0.000 1.218 509 P CA -0.002 63.080 63.100 -0.030 0.000 0.780 509 P CB 0.447 32.133 31.700 -0.023 0.000 0.901 510 A N 4.880 127.672 122.820 -0.045 0.000 2.409 510 A HA 0.477 4.797 4.320 -0.000 0.000 0.262 510 A C -2.081 175.466 177.584 -0.063 0.000 1.113 510 A CA -1.339 50.658 52.037 -0.066 0.000 0.790 510 A CB -0.589 18.370 19.000 -0.068 0.000 1.046 510 A HN 0.407 nan 8.150 nan 0.000 0.496 511 P HA 0.248 nan 4.420 nan 0.000 0.282 511 P C -0.106 177.125 177.300 -0.116 0.000 1.249 511 P CA -0.117 62.937 63.100 -0.077 0.000 0.806 511 P CB 0.948 32.603 31.700 -0.075 0.000 0.984 512 T N -0.283 114.181 114.554 -0.151 0.000 2.919 512 T HA 0.352 4.702 4.350 -0.000 0.000 0.302 512 T C 0.522 175.112 174.700 -0.184 0.000 1.031 512 T CA -0.306 61.621 62.100 -0.289 0.000 1.127 512 T CB -0.483 68.162 68.868 -0.372 0.000 0.952 512 T HN 0.327 nan 8.240 nan 0.000 0.540 513 I N 0.976 121.443 120.570 -0.172 0.000 6.568 513 I HA -0.158 4.012 4.170 -0.000 0.000 0.126 513 I C 0.766 176.887 176.117 0.008 0.000 1.827 513 I CA 0.581 61.877 61.300 -0.007 0.000 2.037 513 I CB -2.206 35.811 38.000 0.028 0.000 3.509 513 I HN 1.127 nan 8.210 nan 0.000 0.169 514 T N 0.799 115.382 114.554 0.049 0.000 2.918 514 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 514 T C 0.336 175.117 174.700 0.136 0.000 1.001 514 T CA -0.607 61.521 62.100 0.047 0.000 1.041 514 T CB 1.889 70.764 68.868 0.012 0.000 1.028 514 T HN 0.422 nan 8.240 nan 0.000 0.511 515 T N 0.894 115.504 114.554 0.092 0.000 2.912 515 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 515 T C -0.853 173.931 174.700 0.139 0.000 1.030 515 T CA -0.702 61.471 62.100 0.121 0.000 1.020 515 T CB 1.616 70.512 68.868 0.047 0.000 1.056 515 T HN 0.614 nan 8.240 nan 0.000 0.480 516 V N 2.181 122.210 119.914 0.193 0.000 2.711 516 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 516 V C 0.070 176.287 176.094 0.205 0.000 1.097 516 V CA -1.168 61.251 62.300 0.198 0.000 0.906 516 V CB 2.182 34.125 31.823 0.200 0.000 1.015 516 V HN 1.118 nan 8.190 nan 0.000 0.427 517 S N 3.321 119.163 115.700 0.237 0.000 2.549 517 S HA 0.445 4.915 4.470 -0.000 0.000 0.283 517 S C -0.369 174.361 174.600 0.216 0.000 1.320 517 S CA -0.153 58.177 58.200 0.217 0.000 1.058 517 S CB 1.041 64.367 63.200 0.210 0.000 0.882 517 S HN 0.883 nan 8.310 nan 0.000 0.498 518 E N 2.316 122.614 120.200 0.162 0.000 2.275 518 E HA 0.238 4.588 4.350 -0.000 0.000 0.270 518 E C -1.086 175.570 176.600 0.094 0.000 0.882 518 E CA -0.711 55.754 56.400 0.109 0.000 0.758 518 E CB 1.071 30.838 29.700 0.110 0.000 1.195 518 E HN 0.764 nan 8.360 nan 0.000 0.419 519 N N 2.311 121.059 118.700 0.080 0.000 2.529 519 N HA 0.277 5.017 4.740 -0.000 0.000 0.278 519 N C -1.282 174.295 175.510 0.112 0.000 1.146 519 N CA -0.002 53.104 53.050 0.094 0.000 0.980 519 N CB 1.896 40.432 38.487 0.081 0.000 1.124 519 N HN 0.253 nan 8.380 nan 0.000 0.458 520 V N 4.248 124.221 119.914 0.097 0.000 2.808 520 V HA 0.436 4.556 4.120 -0.000 0.000 0.308 520 V C -2.370 173.782 176.094 0.096 0.000 1.099 520 V CA -1.900 60.421 62.300 0.036 0.000 0.920 520 V CB 2.560 34.273 31.823 -0.184 0.000 1.014 520 V HN 0.546 nan 8.190 nan 0.000 0.425 521 P HA 0.290 nan 4.420 nan 0.000 0.268 521 P C -0.958 176.345 177.300 0.005 0.000 1.205 521 P CA -0.091 62.962 63.100 -0.078 0.000 0.771 521 P CB 1.319 32.826 31.700 -0.321 0.000 0.858 522 A N 4.602 127.470 122.820 0.079 0.000 2.323 522 A HA 0.417 4.737 4.320 -0.000 0.000 0.305 522 A C 0.042 177.679 177.584 0.089 0.000 1.275 522 A CA -0.751 51.337 52.037 0.085 0.000 0.804 522 A CB 0.168 19.249 19.000 0.135 0.000 1.152 522 A HN 0.525 nan 8.150 nan 0.000 0.487 523 L N 3.296 124.546 121.223 0.045 0.000 2.387 523 L HA 0.185 4.525 4.340 -0.000 0.000 0.267 523 L C 1.016 177.890 176.870 0.007 0.000 1.197 523 L CA -0.052 54.805 54.840 0.027 0.000 1.070 523 L CB 0.232 42.295 42.059 0.007 0.000 1.349 523 L HN 0.796 nan 8.230 nan 0.000 0.422 524 T N 0.732 115.291 114.554 0.007 0.000 2.824 524 T HA 0.183 4.533 4.350 -0.000 0.000 0.277 524 T C -0.606 173.976 174.700 -0.196 0.000 0.975 524 T CA -0.415 61.635 62.100 -0.083 0.000 0.966 524 T CB 1.126 69.957 68.868 -0.063 0.000 1.054 524 T HN 0.511 nan 8.240 nan 0.000 0.533 525 D N 0.817 121.010 120.400 -0.344 0.000 2.613 525 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 525 D C -0.840 175.206 176.300 -0.422 0.000 1.365 525 D CA -0.411 53.402 54.000 -0.313 0.000 0.976 525 D CB 0.681 41.392 40.800 -0.148 0.000 1.415 525 D HN 0.600 nan 8.370 nan 0.000 0.589 526 H N 1.057 120.067 119.070 -0.100 0.000 2.505 526 H HA 0.504 5.060 4.556 -0.000 0.000 0.358 526 H C 0.965 176.249 175.328 -0.072 0.000 1.304 526 H CA -0.338 55.655 56.048 -0.091 0.000 1.393 526 H CB 1.089 30.762 29.762 -0.148 0.000 1.591 526 H HN 0.439 nan 8.280 nan 0.000 0.595 527 G N -0.350 108.490 108.800 0.065 0.000 2.535 527 G HA2 0.213 4.173 3.960 -0.000 0.000 0.282 527 G HA3 0.213 4.173 3.960 -0.000 0.000 0.282 527 G C -0.321 174.587 174.900 0.012 0.000 1.350 527 G CA -0.504 44.608 45.100 0.020 0.000 1.039 527 G HN 0.623 nan 8.290 nan 0.000 0.509 528 T N -0.942 113.615 114.554 0.005 0.000 2.901 528 T HA 0.519 4.869 4.350 -0.000 0.000 0.301 528 T C 0.018 174.721 174.700 0.005 0.000 1.012 528 T CA -0.197 61.906 62.100 0.005 0.000 1.135 528 T CB 0.664 69.538 68.868 0.009 0.000 0.936 528 T HN 0.283 nan 8.240 nan 0.000 0.539 529 L N 3.441 124.664 121.223 0.000 0.000 2.354 529 L HA 0.527 4.867 4.340 -0.000 0.000 0.264 529 L C -2.485 174.392 176.870 0.012 0.000 1.008 529 L CA -3.050 51.788 54.840 -0.004 0.000 0.819 529 L CB 2.462 44.502 42.059 -0.032 0.000 1.339 529 L HN 0.403 nan 8.230 nan 0.000 0.420 530 P HA 0.231 nan 4.420 nan 0.000 0.269 530 P C -1.032 176.292 177.300 0.039 0.000 1.209 530 P CA 0.036 63.159 63.100 0.039 0.000 0.776 530 P CB 0.608 32.319 31.700 0.019 0.000 0.876 531 L N 2.088 123.360 121.223 0.081 0.000 2.286 531 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 531 L C 0.813 177.718 176.870 0.060 0.000 1.012 531 L CA -1.153 53.716 54.840 0.048 0.000 0.818 531 L CB 1.434 43.518 42.059 0.043 0.000 1.337 531 L HN 0.208 nan 8.230 nan 0.000 0.438 532 R N 0.465 120.972 120.500 0.012 0.000 2.459 532 R HA 0.209 4.549 4.340 -0.000 0.000 0.281 532 R C -0.099 176.199 176.300 -0.004 0.000 1.050 532 R CA -0.601 55.510 56.100 0.019 0.000 1.055 532 R CB 0.589 30.883 30.300 -0.009 0.000 1.045 532 R HN 0.493 nan 8.270 nan 0.000 0.495 533 N N -0.099 118.616 118.700 0.025 0.000 2.515 533 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 533 N C -0.652 174.813 175.510 -0.075 0.000 1.182 533 N CA 0.288 53.323 53.050 -0.026 0.000 0.879 533 N CB 0.385 38.909 38.487 0.062 0.000 0.984 533 N HN 0.448 nan 8.380 nan 0.000 0.453 534 S N -0.243 115.422 115.700 -0.058 0.000 2.620 534 S HA 0.418 4.888 4.470 -0.000 0.000 0.244 534 S C -0.569 173.995 174.600 -0.060 0.000 1.192 534 S CA -0.842 57.324 58.200 -0.057 0.000 1.148 534 S CB 0.179 63.361 63.200 -0.030 0.000 1.106 534 S HN 0.035 nan 8.310 nan 0.000 0.474 535 I N 3.158 123.679 120.570 -0.080 0.000 2.337 535 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 535 I C 1.295 177.377 176.117 -0.059 0.000 1.046 535 I CA -0.393 60.860 61.300 -0.078 0.000 1.324 535 I CB 0.728 38.665 38.000 -0.105 0.000 1.409 535 I HN 0.842 nan 8.210 nan 0.000 0.494 536 G N 3.930 112.698 108.800 -0.053 0.000 2.554 536 G HA2 0.178 4.138 3.960 -0.000 0.000 0.238 536 G HA3 0.178 4.138 3.960 -0.000 0.000 0.238 536 G C 1.092 175.968 174.900 -0.040 0.000 1.259 536 G CA -0.000 45.075 45.100 -0.041 0.000 0.843 536 G HN 0.884 nan 8.290 nan 0.000 0.582 537 G N -0.327 108.457 108.800 -0.027 0.000 2.442 537 G HA2 0.078 4.038 3.960 -0.000 0.000 0.219 537 G HA3 0.078 4.038 3.960 -0.000 0.000 0.219 537 G C 0.802 175.688 174.900 -0.024 0.000 1.141 537 G CA 1.489 46.576 45.100 -0.022 0.000 0.763 537 G HN 1.429 nan 8.290 nan 0.000 0.554 538 V N -2.246 117.654 119.914 -0.024 0.000 2.409 538 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 538 V C -1.035 175.029 176.094 -0.050 0.000 1.020 538 V CA -1.274 61.011 62.300 -0.024 0.000 0.848 538 V CB 1.769 33.587 31.823 -0.008 0.000 0.990 538 V HN 0.036 nan 8.190 nan 0.000 0.430 539 Q N 3.120 122.879 119.800 -0.068 0.000 2.257 539 Q HA 0.564 4.904 4.340 -0.000 0.000 0.262 539 Q C -0.700 175.207 176.000 -0.156 0.000 0.997 539 Q CA -0.580 55.157 55.803 -0.112 0.000 0.873 539 Q CB 2.794 31.463 28.738 -0.115 0.000 1.312 539 Q HN 0.931 nan 8.270 nan 0.000 0.450 540 R N 0.654 121.030 120.500 -0.206 0.000 2.387 540 R HA 0.548 4.888 4.340 -0.000 0.000 0.314 540 R C -1.193 174.901 176.300 -0.343 0.000 0.958 540 R CA -0.348 55.594 56.100 -0.262 0.000 0.846 540 R CB 0.952 31.114 30.300 -0.231 0.000 1.147 540 R HN 0.335 nan 8.270 nan 0.000 0.447 541 V N 3.439 123.047 119.914 -0.509 0.000 2.547 541 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 541 V C -0.338 175.575 176.094 -0.301 0.000 1.040 541 V CA -0.410 61.612 62.300 -0.463 0.000 0.913 541 V CB 2.076 33.426 31.823 -0.788 0.000 0.992 541 V HN 0.858 nan 8.190 nan 0.000 0.449 542 T N 5.433 119.939 114.554 -0.079 0.000 3.293 542 T HA 0.504 4.854 4.350 -0.000 0.000 0.320 542 T C -0.727 173.968 174.700 -0.009 0.000 0.995 542 T CA -0.186 61.920 62.100 0.011 0.000 1.041 542 T CB 0.702 69.644 68.868 0.124 0.000 1.058 542 T HN 0.386 nan 8.240 nan 0.000 0.453 543 I N 3.615 124.123 120.570 -0.103 0.000 2.321 543 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 543 I C 0.513 176.562 176.117 -0.113 0.000 0.998 543 I CA -0.436 60.706 61.300 -0.264 0.000 1.227 543 I CB 1.621 39.339 38.000 -0.471 0.000 1.368 543 I HN 0.507 nan 8.210 nan 0.000 0.466 544 T N 3.683 118.192 114.554 -0.076 0.000 2.940 544 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 544 T C -0.548 174.107 174.700 -0.076 0.000 1.045 544 T CA -0.745 61.323 62.100 -0.052 0.000 1.018 544 T CB 1.988 70.826 68.868 -0.050 0.000 1.151 544 T HN 0.661 nan 8.240 nan 0.000 0.529 545 D N -0.598 119.754 120.400 -0.080 0.000 2.506 545 D HA 0.500 5.140 4.640 -0.000 0.000 0.254 545 D C 1.480 177.634 176.300 -0.243 0.000 1.089 545 D CA -0.547 53.404 54.000 -0.083 0.000 1.050 545 D CB 1.121 41.950 40.800 0.049 0.000 1.221 545 D HN 0.503 nan 8.370 nan 0.000 0.589 546 A N 0.476 123.188 122.820 -0.181 0.000 1.915 546 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 546 A C 2.055 179.530 177.584 -0.183 0.000 1.198 546 A CA 1.777 53.699 52.037 -0.191 0.000 0.647 546 A CB -0.707 18.261 19.000 -0.053 0.000 0.825 546 A HN 0.643 nan 8.150 nan 0.000 0.456 547 R N -1.889 118.537 120.500 -0.123 0.000 2.310 547 R HA 0.120 4.460 4.340 -0.000 0.000 0.202 547 R C -0.416 175.840 176.300 -0.072 0.000 0.933 547 R CA -0.063 55.994 56.100 -0.072 0.000 1.054 547 R CB 0.227 30.498 30.300 -0.048 0.000 0.985 547 R HN 0.299 nan 8.270 nan 0.000 0.489 548 R N 1.166 121.593 120.500 -0.122 0.000 2.598 548 R HA -0.127 4.213 4.340 -0.000 0.000 0.323 548 R C -1.047 175.229 176.300 -0.039 0.000 0.993 548 R CA 0.695 56.736 56.100 -0.098 0.000 0.724 548 R CB -1.699 28.556 30.300 -0.074 0.000 2.060 548 R HN 0.629 nan 8.270 nan 0.000 0.470 549 R N -2.067 118.425 120.500 -0.014 0.000 2.644 549 R HA 0.291 4.631 4.340 -0.000 0.000 0.257 549 R C -0.213 176.096 176.300 0.015 0.000 1.082 549 R CA -0.516 55.593 56.100 0.016 0.000 0.927 549 R CB 0.592 30.934 30.300 0.070 0.000 1.258 549 R HN 0.253 nan 8.270 nan 0.000 0.459 550 T N -1.011 113.529 114.554 -0.023 0.000 2.854 550 T HA -0.005 4.345 4.350 -0.000 0.000 0.336 550 T C 0.298 174.924 174.700 -0.124 0.000 1.095 550 T CA -0.229 61.838 62.100 -0.054 0.000 1.118 550 T CB 0.675 69.504 68.868 -0.066 0.000 1.025 550 T HN 0.708 nan 8.240 nan 0.000 0.549 551 C N 5.677 124.897 119.300 -0.134 0.000 2.291 551 C HA 0.553 5.013 4.460 -0.000 0.000 0.322 551 C C -1.278 173.549 174.990 -0.271 0.000 1.205 551 C CA -1.852 57.036 59.018 -0.217 0.000 1.495 551 C CB 0.148 27.907 27.740 0.032 0.000 2.127 551 C HN 0.807 nan 8.230 nan 0.000 0.452 552 P HA -0.143 nan 4.420 nan 0.000 0.218 552 P C 0.200 177.193 177.300 -0.511 0.000 1.146 552 P CA 1.564 64.344 63.100 -0.534 0.000 0.820 552 P CB -0.109 31.136 31.700 -0.758 0.000 0.778 553 Y N -1.500 118.704 120.300 -0.160 0.000 2.471 553 Y HA 0.105 4.655 4.550 -0.000 0.000 0.321 553 Y C 0.674 176.559 175.900 -0.025 0.000 1.195 553 Y CA -0.375 57.687 58.100 -0.063 0.000 1.272 553 Y CB -0.598 37.859 38.460 -0.005 0.000 1.097 553 Y HN -0.257 nan 8.280 nan 0.000 0.507 554 V N 0.653 120.592 119.914 0.040 0.000 2.383 554 V HA -0.016 4.104 4.120 -0.000 0.000 0.275 554 V C 0.451 176.626 176.094 0.135 0.000 1.036 554 V CA -0.614 61.732 62.300 0.078 0.000 0.889 554 V CB 0.767 32.619 31.823 0.049 0.000 0.985 554 V HN 0.331 nan 8.190 nan 0.000 0.459 555 Y N 4.770 125.099 120.300 0.048 0.000 2.479 555 Y HA 0.428 4.978 4.550 -0.000 0.000 0.283 555 Y C 0.702 176.763 175.900 0.268 0.000 1.109 555 Y CA 0.346 58.525 58.100 0.132 0.000 1.239 555 Y CB 0.460 38.914 38.460 -0.010 0.000 1.108 555 Y HN 0.510 nan 8.280 nan 0.000 0.548 556 K N 1.270 121.542 120.400 -0.214 0.000 2.535 556 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 556 K C -1.984 174.558 176.600 -0.096 0.000 0.942 556 K CA -0.340 55.715 56.287 -0.387 0.000 0.798 556 K CB 1.671 33.889 32.500 -0.470 0.000 1.267 556 K HN 0.166 nan 8.250 nan 0.000 0.434 557 A N 3.525 126.277 122.820 -0.113 0.000 2.455 557 A HA 0.847 5.167 4.320 -0.000 0.000 0.300 557 A C -1.833 175.876 177.584 0.207 0.000 1.040 557 A CA -0.611 51.523 52.037 0.161 0.000 0.697 557 A CB 0.709 19.835 19.000 0.210 0.000 1.265 557 A HN 0.959 nan 8.150 nan 0.000 0.407 558 L N -0.786 120.621 121.223 0.307 0.000 2.672 558 L HA 0.964 5.304 4.340 -0.000 0.000 0.256 558 L C -0.369 176.596 176.870 0.158 0.000 0.946 558 L CA 0.004 54.981 54.840 0.229 0.000 0.889 558 L CB 1.168 43.288 42.059 0.103 0.000 1.441 558 L HN 1.353 nan 8.230 nan 0.000 0.418 559 G N 1.159 110.015 108.800 0.094 0.000 2.672 559 G HA2 0.819 4.779 3.960 -0.000 0.000 0.292 559 G HA3 0.819 4.779 3.960 -0.000 0.000 0.292 559 G C -1.622 173.285 174.900 0.012 0.000 1.375 559 G CA -0.854 44.234 45.100 -0.020 0.000 0.890 559 G HN 0.721 nan 8.290 nan 0.000 0.476 560 I N 0.807 121.360 120.570 -0.029 0.000 2.436 560 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 560 I C -0.569 175.471 176.117 -0.128 0.000 1.010 560 I CA -0.975 60.290 61.300 -0.058 0.000 1.098 560 I CB 2.184 40.179 38.000 -0.009 0.000 1.266 560 I HN 0.064 nan 8.210 nan 0.000 0.434 561 V N 4.583 124.386 119.914 -0.185 0.000 2.555 561 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 561 V C -0.187 175.803 176.094 -0.174 0.000 1.038 561 V CA -0.505 61.701 62.300 -0.156 0.000 0.887 561 V CB 1.957 33.695 31.823 -0.141 0.000 0.991 561 V HN 0.806 nan 8.190 nan 0.000 0.434 562 S N 5.800 121.434 115.700 -0.109 0.000 2.542 562 S HA 0.433 4.903 4.470 -0.000 0.000 0.245 562 S C -2.581 172.012 174.600 -0.012 0.000 1.325 562 S CA -1.218 56.933 58.200 -0.081 0.000 1.176 562 S CB 1.084 64.247 63.200 -0.062 0.000 1.045 562 S HN 0.636 nan 8.310 nan 0.000 0.481 563 P HA 0.329 nan 4.420 nan 0.000 0.272 563 P C -0.516 176.951 177.300 0.279 0.000 1.230 563 P CA -0.363 62.812 63.100 0.125 0.000 0.788 563 P CB 0.602 32.310 31.700 0.014 0.000 0.949 564 R N -0.604 120.155 120.500 0.432 0.000 2.687 564 R HA 0.422 4.762 4.340 -0.000 0.000 0.265 564 R C -1.293 175.018 176.300 0.017 0.000 1.048 564 R CA -1.003 55.271 56.100 0.290 0.000 0.884 564 R CB 0.042 30.407 30.300 0.108 0.000 1.258 564 R HN 0.089 nan 8.270 nan 0.000 0.469 565 V N 2.647 122.301 119.914 -0.433 0.000 2.999 565 V HA 0.036 4.156 4.120 -0.000 0.000 0.307 565 V C 1.064 176.975 176.094 -0.305 0.000 1.084 565 V CA 0.320 62.215 62.300 -0.676 0.000 1.155 565 V CB 0.671 32.097 31.823 -0.662 0.000 0.975 565 V HN 0.720 nan 8.190 nan 0.000 0.490 566 L N 1.780 122.842 121.223 -0.268 0.000 3.017 566 L HA 0.311 4.651 4.340 -0.000 0.000 0.265 566 L C 0.474 177.291 176.870 -0.089 0.000 1.128 566 L CA 0.629 55.399 54.840 -0.118 0.000 0.984 566 L CB 0.930 42.966 42.059 -0.040 0.000 1.464 566 L HN 0.921 nan 8.230 nan 0.000 0.556 567 S N -1.069 114.562 115.700 -0.115 0.000 2.690 567 S HA 0.375 4.845 4.470 -0.000 0.000 0.264 567 S C -0.955 173.575 174.600 -0.116 0.000 1.040 567 S CA -0.414 57.743 58.200 -0.071 0.000 0.869 567 S CB 0.970 64.182 63.200 0.020 0.000 1.132 567 S HN 0.052 nan 8.310 nan 0.000 0.474 568 S N 0.029 115.669 115.700 -0.100 0.000 2.677 568 S HA 0.846 5.316 4.470 -0.000 0.000 0.304 568 S C -0.307 174.201 174.600 -0.155 0.000 1.108 568 S CA -1.215 56.888 58.200 -0.162 0.000 0.944 568 S CB 1.355 64.475 63.200 -0.132 0.000 1.127 568 S HN 0.911 nan 8.310 nan 0.000 0.511 569 R N 0.000 120.375 120.500 -0.208 0.000 2.786 569 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 569 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 569 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535