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 2c9f_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 XKKPVIKPLT EDSKKRSYNL ISNDSTFTQY DATA SEQUENCE RSWYLAYNYG DPQTGIRSWT LLCTPDVTCG SEQVYWSLPD MMQDPVTFRS DATA SEQUENCE TSQISNFPVV GAELLPVHSK SFYNDQAVYS QLIRQFTSLT HVFNRFPENQ DATA SEQUENCE ILARPPAPTI TTVSENVPAL TDHGTLPLRN SIGGVQRVTI TDARRRTCPY DATA SEQUENCE VYKALGIVSP RVLSSR 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 1.007 119.664 118.700 -0.071 0.000 2.550 53 N HA 0.024 4.763 4.740 -0.001 0.000 0.277 53 N C -0.813 174.854 175.510 0.263 0.000 1.595 53 N CA 0.125 53.207 53.050 0.053 0.000 0.888 53 N CB 0.699 39.134 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 5.121 4.470 -0.001 0.000 0.258 54 S C 0.377 175.171 174.600 0.324 0.000 1.256 54 S CA -0.315 58.087 58.200 0.337 0.000 0.983 54 S CB 0.862 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 4.441 4.170 -0.001 0.000 0.275 55 I C -0.697 175.446 176.117 0.044 0.000 1.220 55 I CA -0.263 61.039 61.300 0.004 0.000 1.098 55 I CB 1.429 39.399 38.000 -0.049 0.000 1.321 55 I HN 0.541 nan 8.210 nan 0.000 0.468 56 R N 3.836 124.356 120.500 0.033 0.000 2.598 56 R HA 0.665 5.005 4.340 -0.001 0.000 0.279 56 R C -1.486 174.873 176.300 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 32.645 30.300 0.051 0.000 1.114 56 R HN 0.391 nan 8.270 nan 0.000 0.493 57 Y N 1.078 121.351 120.300 -0.046 0.000 2.470 57 Y HA 0.188 4.737 4.550 -0.001 0.000 0.341 57 Y C 0.778 176.649 175.900 -0.049 0.000 1.021 57 Y CA -0.327 57.738 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 3.162 118.335 115.700 -0.880 0.000 4.116 58 S HA -0.379 4.090 4.470 -0.001 0.000 0.538 58 S C 0.417 174.792 174.600 -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 -1.088 0.000 2.341 58 S HN 0.892 nan 8.310 nan 0.000 0.475 59 E N 1.015 121.026 120.200 -0.315 0.000 2.795 59 E HA 0.614 4.963 4.350 -0.001 0.000 0.226 59 E C -1.143 175.434 176.600 -0.037 0.000 1.088 59 E CA -0.245 56.084 56.400 -0.118 0.000 0.812 59 E CB 0.130 29.790 29.700 -0.067 0.000 1.328 59 E HN 0.465 nan 8.360 nan 0.000 0.410 60 L N 1.103 122.329 121.223 0.005 0.000 2.479 60 L HA 0.637 4.976 4.340 -0.001 0.000 0.255 60 L C -0.180 176.712 176.870 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 1.780 124.609 122.820 0.015 0.000 2.561 61 A HA 0.376 4.695 4.320 -0.001 0.000 0.234 61 A C -2.382 175.177 177.584 -0.043 0.000 1.055 61 A CA -0.373 51.651 52.037 -0.022 0.000 0.756 61 A CB -0.796 18.173 19.000 -0.052 0.000 0.986 61 A HN 0.367 nan 8.150 nan 0.000 0.505 62 P HA 0.399 nan 4.420 nan 0.000 0.275 62 P C -0.765 176.351 177.300 -0.306 0.000 1.228 62 P CA -0.022 63.052 63.100 -0.044 0.000 0.786 62 P CB 0.590 32.371 31.700 0.135 0.000 0.927 63 L N 2.672 123.781 121.223 -0.190 0.000 2.330 63 L HA 0.572 4.912 4.340 -0.001 0.000 0.271 63 L C -0.233 176.639 176.870 0.003 0.000 1.013 63 L CA -0.685 53.991 54.840 -0.273 0.000 0.816 63 L CB 1.039 43.043 42.059 -0.092 0.000 1.287 63 L HN 0.323 nan 8.230 nan 0.000 0.435 64 F N -0.094 119.894 119.950 0.063 0.000 2.563 64 F HA 0.357 4.884 4.527 -0.001 0.000 0.316 64 F C 0.389 176.257 175.800 0.113 0.000 1.076 64 F CA -0.849 57.210 58.000 0.098 0.000 0.921 64 F CB 1.949 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 -0.356 120.280 120.400 0.393 0.000 2.332 65 D HA -0.219 4.421 4.640 -0.001 0.000 0.166 65 D C 0.256 176.722 176.300 0.277 0.000 1.574 65 D CA 2.073 56.232 54.000 0.265 0.000 1.598 65 D CB -0.680 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 4.803 4.350 -0.001 0.000 0.312 66 T C -1.296 173.443 174.700 0.064 0.000 1.857 66 T CA 0.671 62.869 62.100 0.165 0.000 0.999 66 T CB 1.533 70.471 68.868 0.117 0.000 1.854 66 T HN 0.353 nan 8.240 nan 0.000 0.513 67 T N 0.542 115.098 114.554 0.004 0.000 2.686 67 T HA 0.544 4.893 4.350 -0.001 0.000 0.289 67 T C -2.039 172.588 174.700 -0.122 0.000 1.783 67 T CA -0.557 61.511 62.100 -0.053 0.000 0.966 67 T CB 0.671 69.499 68.868 -0.067 0.000 2.034 67 T HN 0.779 nan 8.240 nan 0.000 0.436 68 R N 0.982 121.361 120.500 -0.201 0.000 2.564 68 R HA 0.623 4.962 4.340 -0.001 0.000 0.284 68 R C -1.096 174.904 176.300 -0.500 0.000 1.031 68 R CA -0.807 55.058 56.100 -0.392 0.000 0.904 68 R CB 2.122 32.089 30.300 -0.556 0.000 1.199 68 R HN 0.645 nan 8.270 nan 0.000 0.443 69 V N -0.039 119.602 119.914 -0.454 0.000 2.483 69 V HA 0.618 4.737 4.120 -0.001 0.000 0.295 69 V C -1.031 174.844 176.094 -0.364 0.000 1.035 69 V CA -0.823 61.288 62.300 -0.315 0.000 0.896 69 V CB 1.169 32.875 31.823 -0.196 0.000 0.986 69 V HN 0.591 nan 8.190 nan 0.000 0.447 70 Y N 3.985 124.248 120.300 -0.062 0.000 2.335 70 Y HA 0.679 5.228 4.550 -0.001 0.000 0.338 70 Y C -0.002 175.882 175.900 -0.025 0.000 0.977 70 Y CA -0.829 57.246 58.100 -0.041 0.000 1.114 70 Y CB 1.916 40.357 38.460 -0.032 0.000 1.182 70 Y HN 0.559 nan 8.280 nan 0.000 0.463 71 L N 5.182 126.488 121.223 0.138 0.000 2.262 71 L HA 0.662 5.002 4.340 -0.001 0.000 0.288 71 L C -0.689 176.285 176.870 0.174 0.000 1.035 71 L CA -0.782 54.123 54.840 0.109 0.000 0.820 71 L CB 1.055 43.143 42.059 0.048 0.000 1.204 71 L HN 0.449 nan 8.230 nan 0.000 0.424 72 V N 3.040 123.068 119.914 0.190 0.000 2.851 72 V HA 0.279 4.398 4.120 -0.001 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 2.169 34.022 31.823 0.051 0.000 1.024 72 V HN 0.804 nan 8.190 nan 0.000 0.426 73 D N 3.676 124.063 120.400 -0.022 0.000 2.103 73 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 73 D C 1.304 177.497 176.300 -0.178 0.000 0.978 73 D CA 1.829 55.652 54.000 -0.296 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 0.868 119.457 118.700 -0.184 0.000 2.089 74 N HA -0.180 4.559 4.740 -0.001 0.000 0.198 74 N C 0.021 175.507 175.510 -0.040 0.000 1.017 74 N CA 1.099 54.086 53.050 -0.105 0.000 0.880 74 N CB -0.392 38.037 38.487 -0.096 0.000 1.042 74 N HN 0.181 nan 8.380 nan 0.000 0.446 75 K N 1.297 121.684 120.400 -0.022 0.000 2.490 75 K HA -0.148 4.171 4.320 -0.001 0.000 0.264 75 K C 0.768 177.375 176.600 0.012 0.000 1.027 75 K CA -0.067 56.219 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 1.984 117.691 115.700 0.011 0.000 2.368 76 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 76 S C 2.182 176.800 174.600 0.030 0.000 1.030 76 S CA 1.926 60.138 58.200 0.020 0.000 0.999 76 S CB -0.292 62.917 63.200 0.015 0.000 0.844 76 S HN 0.878 nan 8.310 nan 0.000 0.459 77 T N 2.385 116.957 114.554 0.030 0.000 2.643 77 T HA -0.214 4.135 4.350 -0.001 0.000 0.264 77 T C 1.664 176.391 174.700 0.045 0.000 1.045 77 T CA 1.629 63.750 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 -0.001 0.000 0.199 78 D C 2.199 178.548 176.300 0.083 0.000 0.984 78 D CA 0.959 55.000 54.000 0.068 0.000 0.834 78 D CB -1.066 39.782 40.800 0.079 0.000 0.955 78 D HN 0.419 nan 8.370 nan 0.000 0.465 79 V N 1.547 121.508 119.914 0.077 0.000 2.287 79 V HA -0.266 3.853 4.120 -0.001 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 4.057 4.320 -0.001 0.000 0.217 80 A C 2.443 180.058 177.584 0.053 0.000 1.206 80 A CA 3.174 55.257 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 0.253 115.974 115.700 0.036 0.000 2.365 81 S HA 0.022 4.492 4.470 -0.001 0.000 0.194 81 S C 1.732 176.356 174.600 0.041 0.000 1.093 81 S CA 0.925 59.132 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 2.321 123.582 121.223 0.062 0.000 2.158 82 L HA -0.224 4.116 4.340 -0.001 0.000 0.249 82 L C 1.069 178.016 176.870 0.128 0.000 1.097 82 L CA 1.587 56.479 54.840 0.086 0.000 0.844 82 L CB -1.611 40.504 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 0.159 0.000 2.381 83 N HA -0.003 4.736 4.740 -0.001 0.000 0.241 83 N C 0.044 175.703 175.510 0.248 0.000 1.279 83 N CA 0.455 53.617 53.050 0.187 0.000 0.896 83 N CB 1.335 39.936 38.487 0.191 0.000 1.118 83 N HN 0.494 nan 8.380 nan 0.000 0.438 84 Y N -0.410 119.917 120.300 0.045 0.000 2.980 84 Y HA -0.021 4.528 4.550 -0.001 0.000 0.142 84 Y C 0.599 176.507 175.900 0.013 0.000 0.999 84 Y CA 0.087 58.201 58.100 0.024 0.000 1.833 84 Y CB -0.088 38.384 38.460 0.021 0.000 1.290 84 Y HN 0.466 nan 8.280 nan 0.000 0.258 85 Q N 1.994 121.868 119.800 0.124 0.000 2.373 85 Q HA 0.168 4.507 4.340 -0.001 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 0.044 28.841 28.738 0.098 0.000 1.022 85 Q HN 0.307 nan 8.270 nan 0.000 0.502 86 N N 1.298 120.017 118.700 0.032 0.000 2.604 86 N HA 0.285 5.024 4.740 -0.001 0.000 0.297 86 N C -0.634 174.876 175.510 -0.000 0.000 1.266 86 N CA -0.184 52.896 53.050 0.050 0.000 0.961 86 N CB 1.096 39.665 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 0.147 4.787 4.640 -0.001 0.000 0.278 87 D C -0.983 175.360 176.300 0.072 0.000 1.211 87 D CA -0.570 53.399 54.000 -0.052 0.000 0.903 87 D CB 0.200 40.920 40.800 -0.132 0.000 1.408 87 D HN 0.414 nan 8.370 nan 0.000 0.454 88 H N -0.161 118.830 119.070 -0.132 0.000 4.757 88 H HA 0.299 4.854 4.556 -0.001 0.000 0.167 88 H C -0.032 175.298 175.328 0.003 0.000 1.205 88 H CA 0.131 56.064 56.048 -0.191 0.000 1.354 88 H CB 0.008 29.631 29.762 -0.232 0.000 1.570 88 H HN 0.333 nan 8.280 nan 0.000 0.884 89 S N 1.178 117.041 115.700 0.272 0.000 2.474 89 S HA -0.047 4.422 4.470 -0.001 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 0.194 63.408 63.200 0.023 0.000 1.264 89 S HN 0.548 nan 8.310 nan 0.000 0.616 90 N N 1.115 120.000 118.700 0.309 0.000 3.151 90 N HA 0.353 5.092 4.740 -0.001 0.000 0.219 90 N C -1.046 174.648 175.510 0.308 0.000 1.434 90 N CA -0.283 52.891 53.050 0.205 0.000 0.767 90 N CB 0.132 38.695 38.487 0.127 0.000 1.564 90 N HN 0.388 nan 8.380 nan 0.000 0.612 91 F N 0.302 120.286 119.950 0.056 0.000 2.664 91 F HA 0.745 5.272 4.527 -0.001 0.000 0.317 91 F C -1.341 174.486 175.800 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 0.917 122.256 121.223 0.194 0.000 2.332 92 L HA 0.838 5.177 4.340 -0.001 0.000 0.269 92 L C -0.376 176.594 176.870 0.167 0.000 1.016 92 L CA -0.863 54.009 54.840 0.053 0.000 0.809 92 L CB 2.080 44.180 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 4.702 4.350 -0.001 0.000 0.336 93 T C -0.895 173.834 174.700 0.049 0.000 1.462 93 T CA -0.511 61.660 62.100 0.118 0.000 1.073 93 T CB 1.557 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 1.273 115.858 114.554 0.051 0.000 2.845 94 T HA 0.523 4.872 4.350 -0.001 0.000 0.288 94 T C 1.182 175.891 174.700 0.016 0.000 0.980 94 T CA -0.589 61.525 62.100 0.024 0.000 1.071 94 T CB 1.233 70.119 68.868 0.029 0.000 0.941 94 T HN 0.369 nan 8.240 nan 0.000 0.487 95 V N 3.197 123.104 119.914 -0.012 0.000 3.506 95 V HA 0.009 4.128 4.120 -0.001 0.000 0.263 95 V C 2.333 178.397 176.094 -0.051 0.000 1.203 95 V CA 0.029 62.316 62.300 -0.022 0.000 1.133 95 V CB -0.817 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 0.167 120.700 120.570 -0.062 0.000 2.087 96 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 96 I C 1.795 177.846 176.117 -0.110 0.000 1.054 96 I CA 1.446 62.678 61.300 -0.114 0.000 1.311 96 I CB -0.973 36.998 38.000 -0.048 0.000 1.024 96 I HN 0.420 nan 8.210 nan 0.000 0.402 97 Q N -0.143 119.638 119.800 -0.032 0.000 2.452 97 Q HA -0.255 4.084 4.340 -0.001 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 -2.732 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 0.618 119.335 118.700 0.028 0.000 2.444 98 N HA 0.144 4.883 4.740 -0.001 0.000 0.262 98 N C 1.185 176.779 175.510 0.140 0.000 0.974 98 N CA -0.110 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 3.650 122.404 118.700 0.090 0.000 2.133 99 N HA -0.194 4.545 4.740 -0.001 0.000 0.193 99 N C -0.326 175.223 175.510 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 -0.588 119.855 120.400 0.071 0.000 2.398 100 D HA 0.074 4.713 4.640 -0.001 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 -0.010 40.597 40.800 -0.322 0.000 1.101 100 D HN 0.212 nan 8.370 nan 0.000 0.551 101 Y N -1.065 119.253 120.300 0.030 0.000 2.611 101 Y HA -0.230 4.319 4.550 -0.001 0.000 0.032 101 Y C 0.492 176.408 175.900 0.027 0.000 1.807 101 Y CA -0.378 57.741 58.100 0.032 0.000 1.343 101 Y CB -1.322 37.169 38.460 0.052 0.000 1.994 101 Y HN 0.169 nan 8.280 nan 0.000 0.270 102 S N 4.991 120.789 115.700 0.164 0.000 2.533 102 S HA 0.370 4.839 4.470 -0.001 0.000 0.282 102 S C -2.097 172.565 174.600 0.104 0.000 1.304 102 S CA -1.223 57.038 58.200 0.100 0.000 1.063 102 S CB 1.188 64.429 63.200 0.068 0.000 0.881 102 S HN 0.458 nan 8.310 nan 0.000 0.493 103 P HA 0.155 nan 4.420 nan 0.000 0.269 103 P C 1.257 178.589 177.300 0.054 0.000 1.211 103 P CA 1.128 64.267 63.100 0.064 0.000 0.781 103 P CB 0.062 31.794 31.700 0.053 0.000 0.877 104 G N 1.772 110.598 108.800 0.043 0.000 3.909 104 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.218 104 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.218 104 G C 1.214 176.136 174.900 0.036 0.000 1.404 104 G CA 0.549 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 1.771 122.005 120.200 0.056 0.000 2.265 105 E HA 0.201 4.551 4.350 -0.001 0.000 0.196 105 E C 2.639 179.266 176.600 0.046 0.000 0.996 105 E CA 1.728 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 0.775 123.623 122.820 0.047 0.000 1.872 106 A HA -0.171 4.149 4.320 -0.001 0.000 0.214 106 A C 2.335 179.911 177.584 -0.013 0.000 1.187 106 A CA 1.553 53.592 52.037 0.003 0.000 0.614 106 A CB -0.988 18.033 19.000 0.035 0.000 0.826 106 A HN 0.382 nan 8.150 nan 0.000 0.442 107 S N -0.416 115.287 115.700 0.005 0.000 2.428 107 S HA -0.229 4.240 4.470 -0.001 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 1.757 116.302 114.554 -0.015 0.000 2.737 108 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 108 T C 1.030 175.705 174.700 -0.041 0.000 1.038 108 T CA 0.912 62.997 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 1.264 121.026 119.800 -0.063 0.000 2.700 109 Q HA 0.311 4.650 4.340 -0.001 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 -2.711 111.863 114.554 0.032 0.000 2.942 110 T HA 0.541 4.890 4.350 -0.001 0.000 0.327 110 T C -0.746 174.005 174.700 0.086 0.000 1.360 110 T CA -0.819 61.301 62.100 0.032 0.000 1.055 110 T CB 0.555 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 3.065 123.650 120.570 0.024 0.000 2.325 111 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 111 I C -0.238 175.838 176.117 -0.068 0.000 1.019 111 I CA -0.864 60.434 61.300 -0.005 0.000 1.302 111 I CB 0.745 38.687 38.000 -0.097 0.000 1.401 111 I HN 0.560 nan 8.210 nan 0.000 0.485 112 N N 8.339 127.000 118.700 -0.065 0.000 2.444 112 N HA 0.419 5.159 4.740 -0.001 0.000 0.262 112 N C -0.760 174.628 175.510 -0.204 0.000 0.974 112 N CA -0.478 52.508 53.050 -0.107 0.000 0.933 112 N CB 2.191 40.649 38.487 -0.049 0.000 1.137 112 N HN 0.421 nan 8.380 nan 0.000 0.498 113 L N 1.119 122.125 121.223 -0.360 0.000 2.276 113 L HA 0.185 4.524 4.340 -0.001 0.000 0.286 113 L C 0.850 177.585 176.870 -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 41.679 42.059 -1.601 0.000 1.177 113 L HN 0.370 nan 8.230 nan 0.000 0.429 114 D N 2.427 122.893 120.400 0.111 0.000 2.973 114 D HA -0.222 4.418 4.640 -0.001 0.000 0.214 114 D C 0.804 177.298 176.300 0.324 0.000 1.079 114 D CA 0.601 54.777 54.000 0.293 0.000 0.797 114 D CB 0.726 41.762 40.800 0.393 0.000 1.168 114 D HN 0.579 nan 8.370 nan 0.000 0.515 115 D N 3.252 123.742 120.400 0.150 0.000 2.149 115 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 115 D C 1.538 177.868 176.300 0.051 0.000 0.972 115 D CA 0.658 54.717 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 -0.070 120.448 120.500 0.029 0.000 2.377 116 R HA 0.047 4.386 4.340 -0.001 0.000 0.207 116 R C 0.380 176.605 176.300 -0.125 0.000 1.075 116 R CA 0.314 56.386 56.100 -0.047 0.000 1.035 116 R CB 0.084 30.359 30.300 -0.041 0.000 0.857 116 R HN -0.024 nan 8.270 nan 0.000 0.475 117 S N -0.303 115.331 115.700 -0.111 0.000 2.570 117 S HA 0.320 4.789 4.470 -0.001 0.000 0.286 117 S C -0.961 173.488 174.600 -0.252 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 0.659 119.661 119.070 -0.113 0.000 2.668 118 H HA 0.254 4.809 4.556 -0.001 0.000 0.303 118 H C -0.920 174.368 175.328 -0.066 0.000 1.074 118 H CA -0.251 55.796 56.048 -0.001 0.000 1.406 118 H CB 0.324 30.082 29.762 -0.006 0.000 1.442 118 H HN 0.527 nan 8.280 nan 0.000 0.482 119 W N 1.590 122.951 121.300 0.102 0.000 2.390 119 W HA 0.544 5.204 4.660 -0.001 0.000 0.362 119 W C 0.655 177.193 176.519 0.033 0.000 1.206 119 W CA -0.388 56.985 57.345 0.047 0.000 1.355 119 W CB 1.190 30.663 29.460 0.021 0.000 1.278 119 W HN 0.663 nan 8.180 nan 0.000 0.653 120 G N -0.788 108.190 108.800 0.297 0.000 2.692 120 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 120 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 120 G C -1.549 173.433 174.900 0.138 0.000 1.423 120 G CA -0.641 44.551 45.100 0.153 0.000 0.843 120 G HN 0.723 nan 8.290 nan 0.000 0.486 121 G N -0.227 108.611 108.800 0.063 0.000 2.682 121 G HA2 0.564 4.523 3.960 -0.001 0.000 0.300 121 G HA3 0.564 4.523 3.960 -0.001 0.000 0.300 121 G C -1.328 173.570 174.900 -0.004 0.000 1.391 121 G CA -0.646 44.472 45.100 0.029 0.000 0.990 121 G HN 0.432 nan 8.290 nan 0.000 0.501 122 D N 0.515 120.907 120.400 -0.013 0.000 2.350 122 D HA 0.253 4.892 4.640 -0.001 0.000 0.249 122 D C -0.538 175.733 176.300 -0.048 0.000 1.119 122 D CA 0.102 54.088 54.000 -0.024 0.000 0.886 122 D CB 2.730 43.516 40.800 -0.023 0.000 1.195 122 D HN 0.187 nan 8.370 nan 0.000 0.437 123 L N 2.823 124.019 121.223 -0.045 0.000 2.388 123 L HA 0.235 4.575 4.340 -0.001 0.000 0.267 123 L C -0.644 176.197 176.870 -0.049 0.000 0.995 123 L CA -0.565 54.229 54.840 -0.077 0.000 0.864 123 L CB 0.684 42.669 42.059 -0.123 0.000 1.216 123 L HN 0.165 nan 8.230 nan 0.000 0.430 124 K N 2.599 122.956 120.400 -0.072 0.000 2.156 124 K HA 0.848 5.167 4.320 -0.001 0.000 0.254 124 K C -0.454 176.088 176.600 -0.097 0.000 0.950 124 K CA -0.672 55.570 56.287 -0.075 0.000 0.849 124 K CB 1.746 34.209 32.500 -0.062 0.000 1.100 124 K HN 0.572 nan 8.250 nan 0.000 0.434 125 T N -1.589 112.906 114.554 -0.099 0.000 2.901 125 T HA 0.606 4.955 4.350 -0.001 0.000 0.293 125 T C -0.315 174.422 174.700 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 -0.413 0.000 1.170 125 T HN 0.508 nan 8.240 nan 0.000 0.509 126 I N 2.136 122.791 120.570 0.141 0.000 2.420 126 I HA 0.427 4.596 4.170 -0.001 0.000 0.282 126 I C -1.227 175.048 176.117 0.262 0.000 1.019 126 I CA -0.894 60.501 61.300 0.158 0.000 1.130 126 I CB 1.542 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 4.887 4.340 -0.001 0.000 0.279 127 L C -0.965 176.075 176.870 0.283 0.000 1.014 127 L CA -0.069 54.961 54.840 0.316 0.000 0.814 127 L CB 1.352 43.634 42.059 0.372 0.000 1.257 127 L HN 0.527 nan 8.230 nan 0.000 0.424 128 H N 2.946 122.088 119.070 0.121 0.000 3.017 128 H HA 0.476 5.031 4.556 -0.001 0.000 0.340 128 H C -1.046 174.385 175.328 0.172 0.000 1.014 128 H CA -0.132 55.997 56.048 0.136 0.000 1.341 128 H CB 1.425 31.281 29.762 0.157 0.000 1.739 128 H HN 0.844 nan 8.280 nan 0.000 0.506 129 T N 1.012 115.565 114.554 -0.001 0.000 2.780 129 T HA 0.332 4.682 4.350 -0.001 0.000 0.263 129 T C 0.227 174.823 174.700 -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 69.994 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 -0.001 0.000 0.148 130 N C -0.799 174.796 175.510 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 0.611 nan 8.380 nan 0.000 0.732 131 M N 1.376 121.010 119.600 0.056 0.000 2.216 131 M HA 0.471 4.950 4.480 -0.001 0.000 0.356 131 M C -2.667 173.546 176.300 -0.145 0.000 1.205 131 M CA -1.120 54.022 55.300 -0.264 0.000 1.122 131 M CB 1.001 33.364 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 -0.214 176.854 177.300 -0.386 0.000 1.227 132 P CA 0.017 63.044 63.100 -0.123 0.000 0.781 132 P CB 0.501 32.149 31.700 -0.086 0.000 0.906 133 N N 1.787 120.014 118.700 -0.788 0.000 2.036 133 N HA -0.151 4.588 4.740 -0.001 0.000 0.199 133 N C -0.339 174.927 175.510 -0.406 0.000 1.036 133 N CA 1.070 53.760 53.050 -0.601 0.000 0.870 133 N CB 0.048 37.967 38.487 -0.947 0.000 1.055 133 N HN 0.100 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 4.435 4.120 -0.001 0.000 0.278 134 V C -0.713 175.298 176.094 -0.138 0.000 1.017 134 V CA -0.782 61.379 62.300 -0.230 0.000 0.823 134 V CB 0.812 32.523 31.823 -0.187 0.000 1.010 134 V HN 0.482 nan 8.190 nan 0.000 0.443 135 N N 2.316 120.972 118.700 -0.073 0.000 2.774 135 N HA 0.284 5.024 4.740 -0.001 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 1.636 40.139 38.487 0.028 0.000 1.514 135 N HN 0.346 nan 8.380 nan 0.000 0.523 136 E N -0.519 119.786 120.200 0.175 0.000 2.072 136 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 136 E C 1.097 177.859 176.600 0.269 0.000 0.982 136 E CA 0.755 57.287 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 -0.117 4.410 4.527 -0.001 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 -0.480 118.867 119.600 -0.421 0.000 2.556 138 M HA 0.095 4.574 4.480 -0.001 0.000 0.245 138 M C 0.129 176.259 176.300 -0.283 0.000 1.128 138 M CA 0.322 55.267 55.300 -0.593 0.000 1.069 138 M CB -1.426 30.983 32.600 -0.318 0.000 1.469 138 M HN 0.356 nan 8.290 nan 0.000 0.494 139 F N 0.773 120.656 119.950 -0.111 0.000 2.950 139 F HA -0.245 4.281 4.527 -0.001 0.000 0.334 139 F C 0.638 176.426 175.800 -0.021 0.000 0.979 139 F CA 0.332 58.306 58.000 -0.044 0.000 1.140 139 F CB -2.265 36.708 39.000 -0.045 0.000 1.281 139 F HN 0.287 nan 8.300 nan 0.000 0.734 140 T N -4.062 110.583 114.554 0.152 0.000 3.209 140 T HA 0.093 4.442 4.350 -0.001 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 0.811 119.582 118.700 0.117 0.000 2.184 141 N HA 0.209 4.948 4.740 -0.001 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 0.541 39.092 38.487 0.107 0.000 1.014 141 N HN 0.370 nan 8.380 nan 0.000 0.512 142 K N 0.139 120.655 120.400 0.194 0.000 2.433 142 K HA 0.557 4.876 4.320 -0.001 0.000 0.252 142 K C -1.550 175.251 176.600 0.335 0.000 1.015 142 K CA -0.857 55.548 56.287 0.195 0.000 0.860 142 K CB 2.247 34.789 32.500 0.069 0.000 1.359 142 K HN 0.106 nan 8.250 nan 0.000 0.452 143 F N -1.410 118.570 119.950 0.050 0.000 2.637 143 F HA 0.325 4.851 4.527 -0.001 0.000 0.316 143 F C -1.722 174.091 175.800 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 3.194 123.529 120.400 -0.108 0.000 2.174 144 K HA 0.873 5.192 4.320 -0.001 0.000 0.275 144 K C -0.523 176.145 176.600 0.113 0.000 1.015 144 K CA -0.435 55.776 56.287 -0.127 0.000 0.933 144 K CB 1.712 34.131 32.500 -0.135 0.000 1.025 144 K HN 0.900 nan 8.250 nan 0.000 0.463 145 A N 2.541 125.522 122.820 0.268 0.000 2.594 145 A HA 0.509 4.828 4.320 -0.001 0.000 0.295 145 A C -1.397 176.354 177.584 0.279 0.000 1.071 145 A CA -0.786 51.507 52.037 0.427 0.000 0.685 145 A CB 1.501 20.827 19.000 0.543 0.000 1.285 145 A HN 0.747 nan 8.150 nan 0.000 0.405 146 R N 0.785 121.229 120.500 -0.092 0.000 2.295 146 R HA 0.622 4.962 4.340 -0.001 0.000 0.324 146 R C -0.575 175.619 176.300 -0.178 0.000 0.968 146 R CA -0.296 55.529 56.100 -0.459 0.000 0.837 146 R CB 1.087 30.580 30.300 -1.344 0.000 1.133 146 R HN 0.973 nan 8.270 nan 0.000 0.450 147 V N 1.241 121.126 119.914 -0.048 0.000 3.158 147 V HA 0.573 4.692 4.120 -0.001 0.000 0.315 147 V C -0.084 176.110 176.094 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 1.212 120.908 119.600 0.161 0.000 2.185 148 M HA 0.400 4.879 4.480 -0.001 0.000 0.357 148 M C 0.015 176.325 176.300 0.017 0.000 1.260 148 M CA -0.088 55.168 55.300 -0.074 0.000 1.124 148 M CB 1.544 34.022 32.600 -0.203 0.000 1.600 148 M HN 0.699 nan 8.290 nan 0.000 0.467 149 V N 2.170 122.050 119.914 -0.056 0.000 2.690 149 V HA 0.134 4.254 4.120 -0.001 0.000 0.240 149 V C 0.461 176.534 176.094 -0.035 0.000 1.078 149 V CA 0.981 63.295 62.300 0.023 0.000 1.102 149 V CB 0.573 32.411 31.823 0.025 0.000 0.800 149 V HN 0.936 nan 8.190 nan 0.000 0.479 150 S N 0.380 116.017 115.700 -0.104 0.000 2.541 150 S HA 0.742 5.211 4.470 -0.001 0.000 0.280 150 S C -0.872 173.653 174.600 -0.125 0.000 1.112 150 S CA -0.741 57.403 58.200 -0.093 0.000 0.925 150 S CB 2.748 65.906 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 -0.001 0.000 0.318 151 R C -0.741 175.527 176.300 -0.053 0.000 0.950 151 R CA -0.014 56.039 56.100 -0.077 0.000 0.837 151 R CB 1.263 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 3.308 118.978 115.700 -0.049 0.000 2.632 152 S HA 0.510 4.979 4.470 -0.001 0.000 0.289 152 S C -1.297 173.287 174.600 -0.027 0.000 1.115 152 S CA -1.003 57.176 58.200 -0.036 0.000 0.889 152 S CB 1.656 64.836 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 0.660 4.999 4.340 -0.001 0.000 0.289 153 L C -0.549 176.312 176.870 -0.015 0.000 1.046 153 L CA 0.658 55.488 54.840 -0.017 0.000 0.816 153 L CB 0.505 42.554 42.059 -0.015 0.000 1.197 153 L HN 0.976 nan 8.230 nan 0.000 0.427 154 T N 3.294 117.840 114.554 -0.012 0.000 2.916 154 T HA 0.344 4.693 4.350 -0.001 0.000 0.292 154 T C -0.503 174.192 174.700 -0.007 0.000 1.064 154 T CA -0.987 61.107 62.100 -0.010 0.000 1.011 154 T CB 1.768 70.630 68.868 -0.010 0.000 1.152 154 T HN 0.439 nan 8.240 nan 0.000 0.510 155 K N 2.645 123.042 120.400 -0.006 0.000 3.679 155 K HA -0.306 4.014 4.320 -0.001 0.000 0.274 155 K C 0.035 176.633 176.600 -0.004 0.000 0.839 155 K CA 0.766 57.050 56.287 -0.004 0.000 0.663 155 K CB -1.153 31.345 32.500 -0.002 0.000 1.638 155 K HN 0.785 nan 8.250 nan 0.000 0.443 156 D N -1.477 118.920 120.400 -0.005 0.000 4.018 156 D HA -0.252 4.388 4.640 -0.001 0.000 0.207 156 D C 0.860 177.157 176.300 -0.004 0.000 1.219 156 D CA 2.310 56.307 54.000 -0.004 0.000 2.366 156 D CB -0.675 40.123 40.800 -0.003 0.000 1.202 156 D HN 0.576 nan 8.370 nan 0.000 0.414 157 K N 0.535 120.933 120.400 -0.003 0.000 2.412 157 K HA 0.186 4.506 4.320 -0.001 0.000 0.202 157 K C 0.418 177.016 176.600 -0.003 0.000 1.102 157 K CA -0.074 56.211 56.287 -0.003 0.000 1.027 157 K CB 0.782 33.281 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 4.453 4.340 -0.001 0.000 0.260 158 Q C -0.175 175.821 176.000 -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 -0.361 119.550 119.914 -0.005 0.000 2.311 159 V HA 0.349 4.468 4.120 -0.001 0.000 0.275 159 V C -0.364 175.723 176.094 -0.012 0.000 1.022 159 V CA -0.673 61.620 62.300 -0.011 0.000 0.830 159 V CB 1.060 32.878 31.823 -0.009 0.000 1.012 159 V HN 0.760 nan 8.190 nan 0.000 0.452 160 E N 5.077 125.264 120.200 -0.021 0.000 2.081 160 E HA 0.495 4.844 4.350 -0.001 0.000 0.281 160 E C -1.074 175.494 176.600 -0.053 0.000 0.986 160 E CA -0.586 55.800 56.400 -0.024 0.000 0.796 160 E CB 1.189 30.877 29.700 -0.020 0.000 1.085 160 E HN 0.839 nan 8.360 nan 0.000 0.398 161 L N 5.117 126.305 121.223 -0.057 0.000 2.272 161 L HA 0.411 4.750 4.340 -0.001 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 0.259 nan 8.230 nan 0.000 0.422 162 K N 4.182 124.431 120.400 -0.251 0.000 2.394 162 K HA 0.458 4.778 4.320 -0.001 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 -0.143 0.000 0.855 162 K CB 1.837 34.293 32.500 -0.073 0.000 1.101 162 K HN 0.261 nan 8.250 nan 0.000 0.433 163 Y N 0.435 120.703 120.300 -0.052 0.000 2.487 163 Y HA 0.445 4.995 4.550 -0.001 0.000 0.337 163 Y C 0.524 176.360 175.900 -0.107 0.000 1.076 163 Y CA -0.632 57.413 58.100 -0.092 0.000 1.115 163 Y CB 2.113 40.483 38.460 -0.150 0.000 1.235 163 Y HN 0.534 nan 8.280 nan 0.000 0.468 164 E N 0.967 121.187 120.200 0.034 0.000 2.392 164 E HA 0.312 4.662 4.350 -0.001 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 -0.015 0.000 0.777 164 E CB 1.357 31.088 29.700 0.052 0.000 1.249 164 E HN 0.607 nan 8.360 nan 0.000 0.449 165 W N 2.199 123.490 121.300 -0.016 0.000 2.313 165 W HA 0.534 5.193 4.660 -0.001 0.000 0.328 165 W C -0.324 176.093 176.519 -0.170 0.000 1.197 165 W CA -0.211 57.085 57.345 -0.081 0.000 1.235 165 W CB 1.485 30.902 29.460 -0.073 0.000 1.158 165 W HN 0.236 nan 8.180 nan 0.000 0.578 166 V N 2.476 122.365 119.914 -0.041 0.000 3.077 166 V HA 0.322 4.442 4.120 -0.001 0.000 0.299 166 V C -1.336 174.303 176.094 -0.758 0.000 1.276 166 V CA -0.989 61.092 62.300 -0.365 0.000 0.993 166 V CB 1.967 33.508 31.823 -0.470 0.000 1.076 166 V HN 0.584 nan 8.190 nan 0.000 0.434 167 E N 4.913 124.734 120.200 -0.631 0.000 2.081 167 E HA 0.500 4.850 4.350 -0.001 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 0.757 30.283 29.700 -0.291 0.000 1.094 167 E HN 0.547 nan 8.360 nan 0.000 0.402 168 F N 1.934 121.644 119.950 -0.400 0.000 2.397 168 F HA 0.362 4.889 4.527 -0.001 0.000 0.331 168 F C 0.955 176.653 175.800 -0.169 0.000 1.090 168 F CA -0.792 57.040 58.000 -0.280 0.000 1.065 168 F CB 1.405 40.196 39.000 -0.348 0.000 1.184 168 F HN 0.231 nan 8.300 nan 0.000 0.499 169 T N 0.346 114.993 114.554 0.155 0.000 2.932 169 T HA 0.829 5.179 4.350 -0.001 0.000 0.289 169 T C -0.820 173.984 174.700 0.174 0.000 1.039 169 T CA -0.896 61.293 62.100 0.148 0.000 1.024 169 T CB 1.377 70.301 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 -0.001 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 0.127 0.000 0.815 170 L CB 2.228 44.353 42.059 0.109 0.000 1.295 170 L HN 0.556 nan 8.230 nan 0.000 0.438 171 P HA 0.143 nan 4.420 nan 0.000 0.280 171 P C -0.551 176.781 177.300 0.052 0.000 1.386 171 P CA -0.387 62.753 63.100 0.067 0.000 0.899 171 P CB 0.493 32.234 31.700 0.068 0.000 1.098 172 E N 1.818 122.050 120.200 0.054 0.000 2.864 172 E HA -0.029 4.321 4.350 -0.001 0.000 0.285 172 E C 1.318 177.937 176.600 0.032 0.000 0.965 172 E CA 1.729 58.153 56.400 0.041 0.000 0.985 172 E CB -0.086 29.661 29.700 0.078 0.000 1.000 172 E HN 0.771 nan 8.360 nan 0.000 0.475 173 G N 3.078 111.859 108.800 -0.031 0.000 4.731 173 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.266 173 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.266 173 G C -0.255 174.562 174.900 -0.137 0.000 1.635 173 G CA -0.063 45.049 45.100 0.019 0.000 1.229 173 G HN 0.829 nan 8.290 nan 0.000 0.663 174 N N 2.115 120.845 118.700 0.050 0.000 2.972 174 N HA -0.010 4.730 4.740 -0.001 0.000 0.295 174 N C 0.352 175.850 175.510 -0.019 0.000 1.162 174 N CA 1.360 54.452 53.050 0.070 0.000 0.895 174 N CB -1.088 37.413 38.487 0.022 0.000 1.022 174 N HN 0.700 nan 8.380 nan 0.000 0.610 175 Y N 1.031 121.304 120.300 -0.044 0.000 2.360 175 Y HA 0.173 4.723 4.550 -0.001 0.000 0.433 175 Y C 1.632 177.489 175.900 -0.072 0.000 1.305 175 Y CA 0.048 58.117 58.100 -0.052 0.000 1.980 175 Y CB -0.575 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 -0.588 115.187 115.700 0.124 0.000 3.339 176 S HA -0.187 4.282 4.470 -0.001 0.000 0.856 176 S C 0.811 175.380 174.600 -0.051 0.000 1.139 176 S CA 0.465 58.676 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 2.835 122.995 120.200 -0.067 0.000 2.021 177 E HA -0.080 4.270 4.350 -0.001 0.000 0.189 177 E C 1.820 178.331 176.600 -0.148 0.000 0.980 177 E CA 1.280 57.610 56.400 -0.117 0.000 0.803 177 E CB -1.048 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 1.885 116.358 114.554 -0.135 0.000 2.597 178 T HA -0.281 4.069 4.350 -0.001 0.000 0.267 178 T C 1.861 176.445 174.700 -0.194 0.000 1.053 178 T CA 2.115 64.122 62.100 -0.156 0.000 1.165 178 T CB -0.392 68.392 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 -0.196 0.000 2.202 179 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 179 M C 2.116 178.283 176.300 -0.222 0.000 1.063 179 M CA 1.535 56.683 55.300 -0.252 0.000 1.097 179 M CB -0.478 32.002 32.600 -0.201 0.000 1.382 179 M HN 0.231 nan 8.290 nan 0.000 0.413 180 T N 1.066 115.510 114.554 -0.183 0.000 2.788 180 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 180 T C 1.637 176.195 174.700 -0.237 0.000 1.044 180 T CA 1.569 63.556 62.100 -0.188 0.000 1.139 180 T CB -0.366 68.382 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 3.950 4.170 -0.001 0.000 0.239 181 I C 2.332 178.335 176.117 -0.190 0.000 1.066 181 I CA 1.529 62.664 61.300 -0.276 0.000 1.324 181 I CB -0.519 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 1.078 121.372 120.400 -0.177 0.000 2.157 182 D HA -0.223 4.416 4.640 -0.001 0.000 0.191 182 D C 2.182 178.517 176.300 0.058 0.000 1.004 182 D CA 1.456 55.379 54.000 -0.129 0.000 0.854 182 D CB -0.512 39.971 40.800 -0.528 0.000 0.936 182 D HN 0.264 nan 8.370 nan 0.000 0.446 183 L N -0.429 120.798 121.223 0.006 0.000 2.127 183 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 183 L C 2.427 179.351 176.870 0.090 0.000 1.089 183 L CA 0.901 55.818 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 0.106 nan 8.230 nan 0.000 0.434 184 M N -0.997 118.584 119.600 -0.031 0.000 2.081 184 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 184 M C 2.129 178.503 176.300 0.122 0.000 1.075 184 M CA 1.522 56.801 55.300 -0.035 0.000 1.133 184 M CB -0.539 31.712 32.600 -0.582 0.000 1.330 184 M HN 0.218 nan 8.290 nan 0.000 0.414 185 N N 0.969 119.754 118.700 0.142 0.000 2.091 185 N HA -0.227 4.512 4.740 -0.001 0.000 0.193 185 N C 1.386 176.945 175.510 0.082 0.000 1.021 185 N CA 1.956 55.105 53.050 0.166 0.000 0.862 185 N CB -0.817 37.745 38.487 0.124 0.000 1.018 185 N HN 0.410 nan 8.380 nan 0.000 0.429 186 N N 0.802 119.570 118.700 0.113 0.000 2.149 186 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 186 N C 1.523 177.067 175.510 0.057 0.000 1.019 186 N CA 1.621 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 0.312 123.174 122.820 0.071 0.000 2.015 187 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 187 A C 2.046 179.581 177.584 -0.081 0.000 1.163 187 A CA 0.839 52.911 52.037 0.059 0.000 0.646 187 A CB -0.520 18.549 19.000 0.115 0.000 0.806 187 A HN 0.360 nan 8.150 nan 0.000 0.448 188 I N -0.220 120.223 120.570 -0.212 0.000 2.179 188 I HA -0.168 4.002 4.170 -0.001 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 -1.411 36.481 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 -0.001 0.000 0.244 189 V C 2.445 178.685 176.094 0.244 0.000 1.045 189 V CA 1.808 64.210 62.300 0.170 0.000 1.000 189 V CB -0.732 31.132 31.823 0.069 0.000 0.635 189 V HN 0.387 nan 8.190 nan 0.000 0.445 190 E N -0.911 119.388 120.200 0.165 0.000 2.253 190 E HA -0.325 4.024 4.350 -0.001 0.000 0.202 190 E C 2.153 178.872 176.600 0.198 0.000 1.014 190 E CA 1.689 58.181 56.400 0.153 0.000 0.823 190 E CB -0.226 29.547 29.700 0.123 0.000 0.736 190 E HN 0.719 nan 8.360 nan 0.000 0.478 191 H N -0.546 118.638 119.070 0.190 0.000 2.343 191 H HA -0.141 4.415 4.556 -0.001 0.000 0.303 191 H C 1.999 177.440 175.328 0.189 0.000 1.068 191 H CA 1.528 57.703 56.048 0.212 0.000 1.359 191 H CB -0.358 29.620 29.762 0.359 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 4.338 4.550 -0.001 0.000 0.285 192 Y C 2.571 178.487 175.900 0.026 0.000 1.166 192 Y CA 1.570 59.758 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 0.310 121.566 121.223 0.055 0.000 2.191 193 L HA -0.198 4.141 4.340 -0.001 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 -0.424 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 -0.160 0.000 2.353 194 K HA 0.066 4.385 4.320 -0.001 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 -1.582 118.137 119.914 -0.326 0.000 3.219 195 V HA 0.103 4.222 4.120 -0.001 0.000 0.214 195 V C 1.796 177.745 176.094 -0.241 0.000 1.433 195 V CA 0.697 62.828 62.300 -0.281 0.000 1.301 195 V CB 0.199 31.810 31.823 -0.353 0.000 1.160 195 V HN 0.373 nan 8.190 nan 0.000 0.505 196 G N 2.499 111.144 108.800 -0.260 0.000 2.900 196 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.212 196 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.212 196 G C 1.467 176.129 174.900 -0.397 0.000 1.359 196 G CA 2.020 46.978 45.100 -0.237 0.000 0.800 196 G HN 0.611 nan 8.290 nan 0.000 0.680 197 R N 0.040 120.003 120.500 -0.895 0.000 2.133 197 R HA -0.207 4.132 4.340 -0.001 0.000 0.245 197 R C 1.944 178.106 176.300 -0.230 0.000 1.137 197 R CA 2.021 57.843 56.100 -0.464 0.000 0.947 197 R CB -0.897 29.117 30.300 -0.476 0.000 0.865 197 R HN 0.444 nan 8.270 nan 0.000 0.437 198 Q N 0.883 120.544 119.800 -0.232 0.000 2.336 198 Q HA 0.083 4.422 4.340 -0.001 0.000 0.231 198 Q C -0.540 175.393 176.000 -0.111 0.000 0.900 198 Q CA 0.434 56.152 55.803 -0.143 0.000 0.966 198 Q CB 0.096 28.754 28.738 -0.133 0.000 1.219 198 Q HN 0.444 nan 8.270 nan 0.000 0.412 199 N N -1.347 117.292 118.700 -0.101 0.000 2.278 199 N HA 0.149 4.889 4.740 -0.001 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 1.080 39.523 38.487 -0.073 0.000 1.307 199 N HN 0.295 nan 8.380 nan 0.000 0.522 200 G N 0.153 108.923 108.800 -0.050 0.000 3.299 200 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.251 200 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.251 200 G C -0.130 174.772 174.900 0.004 0.000 1.741 200 G CA -0.281 44.803 45.100 -0.028 0.000 1.151 200 G HN 0.940 nan 8.290 nan 0.000 0.561 201 V N 3.022 122.946 119.914 0.016 0.000 3.383 201 V HA -0.084 4.035 4.120 -0.001 0.000 0.276 201 V C 1.062 177.276 176.094 0.199 0.000 1.512 201 V CA 1.861 64.212 62.300 0.085 0.000 1.498 201 V CB -0.889 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 5.466 126.759 121.223 0.117 0.000 2.490 202 L HA 0.469 4.809 4.340 -0.001 0.000 0.245 202 L C 1.444 178.329 176.870 0.024 0.000 1.185 202 L CA -0.486 54.416 54.840 0.104 0.000 0.813 202 L CB 0.020 42.091 42.059 0.021 0.000 1.233 202 L HN 0.581 nan 8.230 nan 0.000 0.489 203 E N 0.053 120.188 120.200 -0.107 0.000 2.072 203 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 203 E C 2.106 178.591 176.600 -0.193 0.000 0.982 203 E CA 1.156 57.343 56.400 -0.354 0.000 0.803 203 E CB -0.047 29.317 29.700 -0.562 0.000 0.755 203 E HN 0.627 nan 8.360 nan 0.000 0.453 204 S N 1.668 117.307 115.700 -0.102 0.000 2.413 204 S HA -0.167 4.302 4.470 -0.001 0.000 0.237 204 S C 1.064 175.679 174.600 0.026 0.000 1.044 204 S CA 1.677 59.869 58.200 -0.013 0.000 1.024 204 S CB -0.308 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 4.841 4.640 -0.001 0.000 0.312 205 D C -0.382 175.944 176.300 0.043 0.000 1.361 205 D CA -0.285 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 1.068 121.654 120.570 0.027 0.000 2.379 206 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 206 I C 1.096 177.239 176.117 0.043 0.000 1.063 206 I CA -0.448 60.848 61.300 -0.007 0.000 1.351 206 I CB 1.291 39.255 38.000 -0.060 0.000 1.410 206 I HN 0.103 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 4.443 3.960 -0.001 0.000 0.284 207 G HA3 0.484 4.443 3.960 -0.001 0.000 0.284 207 G C -0.371 174.504 174.900 -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 1.200 121.047 119.914 -0.110 0.000 3.284 208 V HA -0.116 4.003 4.120 -0.001 0.000 0.470 208 V C -0.191 175.719 176.094 -0.306 0.000 0.682 208 V CA 0.703 62.871 62.300 -0.220 0.000 2.009 208 V CB -0.943 30.771 31.823 -0.181 0.000 2.467 208 V HN 1.170 nan 8.190 nan 0.000 0.498 209 K N 5.461 125.611 120.400 -0.417 0.000 2.550 209 K HA 0.588 4.908 4.320 -0.001 0.000 0.252 209 K C -1.288 175.080 176.600 -0.388 0.000 0.943 209 K CA -0.749 55.328 56.287 -0.350 0.000 0.806 209 K CB 1.398 33.766 32.500 -0.220 0.000 1.289 209 K HN 0.338 nan 8.250 nan 0.000 0.435 210 F N 2.966 122.880 119.950 -0.060 0.000 2.420 210 F HA 0.293 4.819 4.527 -0.001 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 0.816 39.756 39.000 -0.099 0.000 1.118 210 F HN 0.462 nan 8.300 nan 0.000 0.510 211 D N 0.485 120.966 120.400 0.135 0.000 2.758 211 D HA 0.411 5.050 4.640 -0.001 0.000 0.262 211 D C -0.137 176.198 176.300 0.059 0.000 1.113 211 D CA -0.277 53.784 54.000 0.101 0.000 1.114 211 D CB 2.317 43.235 40.800 0.196 0.000 1.363 211 D HN 0.524 nan 8.370 nan 0.000 0.617 212 T N -2.029 112.522 114.554 -0.005 0.000 3.855 212 T HA 0.278 4.628 4.350 -0.001 0.000 0.313 212 T C -0.010 174.608 174.700 -0.137 0.000 0.938 212 T CA -0.623 61.439 62.100 -0.063 0.000 1.011 212 T CB -0.024 68.799 68.868 -0.075 0.000 1.188 212 T HN 0.544 nan 8.240 nan 0.000 0.477 213 R N 0.115 120.465 120.500 -0.251 0.000 2.888 213 R HA 0.542 4.881 4.340 -0.001 0.000 0.264 213 R C -0.926 175.043 176.300 -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 1.124 119.448 118.700 -0.628 0.000 3.034 214 N HA 0.140 4.879 4.740 -0.001 0.000 0.265 214 N C -1.017 174.302 175.510 -0.317 0.000 1.166 214 N CA -0.529 52.301 53.050 -0.366 0.000 1.081 214 N CB 0.124 38.364 38.487 -0.413 0.000 1.378 214 N HN 0.343 nan 8.380 nan 0.000 0.520 215 F N 2.278 122.106 119.950 -0.204 0.000 2.616 215 F HA 0.036 4.562 4.527 -0.001 0.000 0.331 215 F C 1.550 177.241 175.800 -0.182 0.000 1.309 215 F CA 0.108 57.952 58.000 -0.260 0.000 1.068 215 F CB 0.017 38.714 39.000 -0.505 0.000 1.464 215 F HN 0.569 nan 8.300 nan 0.000 0.667 216 R N 0.718 121.226 120.500 0.013 0.000 2.475 216 R HA 0.055 4.395 4.340 -0.001 0.000 0.050 216 R C 0.557 176.851 176.300 -0.011 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 -0.771 120.456 121.223 0.007 0.000 2.044 217 L HA 0.139 4.478 4.340 -0.001 0.000 0.205 217 L C 2.259 179.189 176.870 0.100 0.000 1.075 217 L CA 1.838 56.694 54.840 0.027 0.000 0.747 217 L CB -0.365 41.661 42.059 -0.054 0.000 0.903 217 L HN 0.431 nan 8.230 nan 0.000 0.435 218 G N -0.131 108.738 108.800 0.115 0.000 2.418 218 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 218 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 218 G C 0.639 175.623 174.900 0.141 0.000 1.158 218 G CA -0.218 44.943 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 -0.108 4.418 4.527 -0.001 0.000 0.410 219 F C 0.260 176.082 175.800 0.038 0.000 0.891 219 F CA 0.415 58.443 58.000 0.048 0.000 1.125 219 F CB 0.434 39.457 39.000 0.040 0.000 0.860 219 F HN 0.088 nan 8.300 nan 0.000 0.551 220 D N 8.742 128.772 120.400 -0.617 0.000 2.425 220 D HA 0.225 4.864 4.640 -0.001 0.000 0.240 220 D C -1.681 174.248 176.300 -0.620 0.000 1.080 220 D CA -1.770 51.986 54.000 -0.407 0.000 0.836 220 D CB 1.955 42.583 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 1.168 178.431 177.300 -0.062 0.000 1.142 221 P CA 0.679 63.786 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 4.051 4.120 -0.001 0.000 0.237 222 V C 2.617 178.627 176.094 -0.139 0.000 1.081 222 V CA 1.903 64.146 62.300 -0.095 0.000 1.107 222 V CB -1.713 30.071 31.823 -0.066 0.000 0.808 222 V HN 0.040 nan 8.190 nan 0.000 0.486 223 T N 0.547 114.988 114.554 -0.189 0.000 2.699 223 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 223 T C 1.543 176.114 174.700 -0.215 0.000 1.036 223 T CA 2.035 64.021 62.100 -0.189 0.000 1.147 223 T CB -0.671 68.065 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 3.760 3.960 -0.001 0.000 0.242 224 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.242 224 G C -0.070 174.720 174.900 -0.183 0.000 0.989 224 G CA 0.053 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 -0.741 120.297 121.223 -0.308 0.000 2.359 225 L HA 0.572 4.911 4.340 -0.001 0.000 0.256 225 L C 0.526 177.337 176.870 -0.097 0.000 1.026 225 L CA -1.433 53.353 54.840 -0.090 0.000 0.828 225 L CB 2.250 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 2.773 122.717 119.914 0.051 0.000 2.149 226 V HA -0.012 4.107 4.120 -0.001 0.000 0.245 226 V C 1.473 177.538 176.094 -0.049 0.000 1.349 226 V CA -0.252 62.080 62.300 0.054 0.000 1.289 226 V CB 0.080 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 3.558 123.102 119.600 -0.092 0.000 2.186 227 M HA -0.210 4.270 4.480 -0.001 0.000 0.249 227 M C 0.012 176.243 176.300 -0.115 0.000 1.081 227 M CA 2.279 57.496 55.300 -0.138 0.000 1.072 227 M CB -2.438 30.072 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 0.911 178.177 177.300 -0.056 0.000 1.142 228 P CA 2.119 65.189 63.100 -0.050 0.000 0.788 228 P CB -0.157 31.529 31.700 -0.024 0.000 0.767 229 G N -2.445 106.305 108.800 -0.085 0.000 2.162 229 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 229 G HA3 -0.207 3.752 3.960 -0.001 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 -0.304 119.531 119.914 -0.132 0.000 2.851 230 V HA 0.436 4.556 4.120 -0.001 0.000 0.307 230 V C -0.441 175.572 176.094 -0.135 0.000 1.129 230 V CA -1.383 60.843 62.300 -0.123 0.000 0.932 230 V CB 1.813 33.625 31.823 -0.018 0.000 1.024 230 V HN 0.248 nan 8.190 nan 0.000 0.426 231 Y N 1.970 122.315 120.300 0.075 0.000 2.637 231 Y HA 0.136 4.685 4.550 -0.001 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 0.918 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 3.684 118.269 114.554 0.051 0.000 2.609 232 T HA -0.197 4.152 4.350 -0.001 0.000 0.257 232 T C 0.882 175.543 174.700 -0.064 0.000 1.032 232 T CA -0.062 62.032 62.100 -0.011 0.000 1.244 232 T CB -0.444 68.409 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 4.774 4.740 -0.001 0.000 0.286 233 N C -0.071 175.434 175.510 -0.007 0.000 1.316 233 N CA 0.249 53.285 53.050 -0.024 0.000 1.063 233 N CB -0.151 38.346 38.487 0.017 0.000 1.388 233 N HN 0.737 nan 8.380 nan 0.000 0.545 234 E N -0.737 119.453 120.200 -0.017 0.000 2.212 234 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 234 E C -1.074 175.616 176.600 0.151 0.000 0.902 234 E CA -1.029 55.437 56.400 0.110 0.000 0.779 234 E CB 1.467 31.331 29.700 0.272 0.000 1.172 234 E HN 0.293 nan 8.360 nan 0.000 0.409 235 A N 3.179 126.116 122.820 0.195 0.000 2.320 235 A HA 0.366 4.685 4.320 -0.001 0.000 0.287 235 A C -0.631 177.183 177.584 0.385 0.000 1.181 235 A CA -0.072 52.074 52.037 0.180 0.000 0.831 235 A CB -0.001 19.018 19.000 0.031 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 -0.001 0.000 0.276 236 F C 0.768 176.522 175.800 -0.077 0.000 1.032 236 F CA 0.969 58.889 58.000 -0.133 0.000 1.297 236 F CB -0.110 38.765 39.000 -0.209 0.000 1.061 236 F HN 0.763 nan 8.300 nan 0.000 0.680 237 H N -1.678 117.336 119.070 -0.095 0.000 3.081 237 H HA 0.360 4.915 4.556 -0.001 0.000 0.322 237 H C -3.063 172.225 175.328 -0.067 0.000 1.266 237 H CA -1.628 54.371 56.048 -0.082 0.000 1.279 237 H CB 1.922 31.665 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 -1.111 176.213 177.300 0.041 0.000 1.218 238 P CA 0.145 63.087 63.100 -0.263 0.000 0.780 238 P CB 0.677 32.157 31.700 -0.368 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 -0.001 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 1.253 42.408 40.800 0.592 0.000 1.380 239 D HN 0.279 nan 8.370 nan 0.000 0.433 240 I N -1.791 118.906 120.570 0.211 0.000 2.465 240 I HA 0.599 4.768 4.170 -0.001 0.000 0.291 240 I C -0.857 175.269 176.117 0.015 0.000 1.014 240 I CA -1.140 60.175 61.300 0.026 0.000 1.093 240 I CB 1.697 39.675 38.000 -0.037 0.000 1.267 240 I HN 0.271 nan 8.210 nan 0.000 0.431 241 I N 6.373 126.867 120.570 -0.127 0.000 2.437 241 I HA 0.513 4.682 4.170 -0.001 0.000 0.298 241 I C -0.397 175.633 176.117 -0.146 0.000 0.984 241 I CA -0.682 60.526 61.300 -0.154 0.000 1.214 241 I CB 1.835 39.638 38.000 -0.329 0.000 1.365 241 I HN 0.478 nan 8.210 nan 0.000 0.469 242 L N 5.888 127.107 121.223 -0.006 0.000 2.371 242 L HA 0.587 4.926 4.340 -0.001 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 2.414 44.602 42.059 0.216 0.000 1.354 242 L HN 0.440 nan 8.230 nan 0.000 0.415 243 L N 1.518 122.776 121.223 0.059 0.000 2.358 243 L HA 0.537 4.876 4.340 -0.001 0.000 0.268 243 L C -2.168 174.224 176.870 -0.795 0.000 1.032 243 L CA -1.822 52.968 54.840 -0.082 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 -0.006 nan 4.420 nan 0.000 0.267 244 P C 0.559 177.337 177.300 -0.869 0.000 1.201 244 P CA 0.897 63.117 63.100 -1.467 0.000 0.775 244 P CB 0.445 31.790 31.700 -0.592 0.000 0.854 245 G N -0.061 108.303 108.800 -0.727 0.000 2.322 245 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.264 245 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.264 245 G C 0.531 174.889 174.900 -0.903 0.000 0.992 245 G CA 0.659 45.246 45.100 -0.854 0.000 0.624 245 G HN 0.849 nan 8.290 nan 0.000 0.543 246 C N -1.611 117.312 119.300 -0.630 0.000 2.651 246 C HA 1.110 5.569 4.460 -0.001 0.000 0.416 246 C C 1.071 175.934 174.990 -0.212 0.000 1.818 246 C CA 0.011 58.775 59.018 -0.424 0.000 1.790 246 C CB 1.254 28.856 27.740 -0.230 0.000 2.048 246 C HN 2.246 nan 8.230 nan 0.000 0.470 247 G N -1.370 107.319 108.800 -0.184 0.000 2.324 247 G HA2 0.580 4.540 3.960 -0.001 0.000 0.293 247 G HA3 0.580 4.540 3.960 -0.001 0.000 0.293 247 G C -1.262 173.680 174.900 0.070 0.000 1.297 247 G CA 0.191 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 0.228 0.000 3.001 248 V HA 0.929 5.049 4.120 -0.001 0.000 0.314 248 V C -1.302 174.973 176.094 0.301 0.000 1.099 248 V CA -0.684 61.785 62.300 0.282 0.000 0.989 248 V CB 2.197 34.111 31.823 0.151 0.000 1.040 248 V HN 1.052 nan 8.190 nan 0.000 0.434 249 D N 1.129 121.581 120.400 0.087 0.000 2.863 249 D HA 0.448 5.087 4.640 -0.001 0.000 0.245 249 D C -0.932 175.187 176.300 -0.302 0.000 1.211 249 D CA -0.407 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 -0.001 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 0.322 nan 8.300 nan 0.000 0.573 251 T N -0.847 113.744 114.554 0.061 0.000 2.771 251 T HA -0.282 4.067 4.350 -0.001 0.000 0.262 251 T C 0.733 175.293 174.700 -0.234 0.000 1.027 251 T CA 1.846 63.872 62.100 -0.123 0.000 1.159 251 T CB -0.437 68.210 68.868 -0.368 0.000 0.844 251 T HN 0.284 nan 8.240 nan 0.000 0.478 252 H N 0.026 119.086 119.070 -0.017 0.000 2.429 252 H HA 0.660 5.215 4.556 -0.001 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 -0.129 0.000 1.170 252 H CB 0.340 29.952 29.762 -0.249 0.000 1.671 252 H HN 0.194 nan 8.280 nan 0.000 0.541 253 S N 0.280 116.064 115.700 0.141 0.000 2.556 253 S HA 0.283 4.753 4.470 -0.001 0.000 0.280 253 S C 0.352 175.041 174.600 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 64.626 63.200 0.269 0.000 1.103 253 S HN 0.465 nan 8.310 nan 0.000 0.453 254 R N 2.681 123.247 120.500 0.110 0.000 2.297 254 R HA 0.284 4.623 4.340 -0.001 0.000 0.197 254 R C 1.550 177.794 176.300 -0.093 0.000 0.943 254 R CA 0.286 56.392 56.100 0.011 0.000 1.038 254 R CB -0.225 30.084 30.300 0.016 0.000 0.957 254 R HN 0.624 nan 8.270 nan 0.000 0.484 255 L N 0.493 121.677 121.223 -0.066 0.000 2.189 255 L HA -0.264 4.075 4.340 -0.001 0.000 0.214 255 L C 2.583 179.182 176.870 -0.452 0.000 1.097 255 L CA 1.384 56.109 54.840 -0.191 0.000 0.764 255 L CB -0.578 41.419 42.059 -0.102 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 4.179 4.470 -0.001 0.000 0.226 256 S C 1.888 176.121 174.600 -0.611 0.000 1.044 256 S CA 2.019 59.539 58.200 -1.133 0.000 1.062 256 S CB -0.375 62.196 63.200 -1.048 0.000 0.931 256 S HN 0.491 nan 8.310 nan 0.000 0.440 257 N N 1.090 119.575 118.700 -0.358 0.000 2.348 257 N HA -0.088 4.651 4.740 -0.001 0.000 0.185 257 N C 1.597 176.972 175.510 -0.225 0.000 1.019 257 N CA 1.218 54.132 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 0.842 121.902 121.223 -0.273 0.000 2.131 258 L HA 0.053 4.392 4.340 -0.001 0.000 0.206 258 L C 1.956 178.653 176.870 -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 -0.194 120.803 121.223 -0.377 0.000 2.291 259 L HA 0.125 4.465 4.340 -0.001 0.000 0.214 259 L C 1.360 178.030 176.870 -0.334 0.000 1.120 259 L CA 0.686 55.294 54.840 -0.386 0.000 0.799 259 L CB -0.853 40.937 42.059 -0.448 0.000 0.925 259 L HN 0.551 nan 8.230 nan 0.000 0.446 260 G N 1.235 109.884 108.800 -0.252 0.000 2.248 260 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.252 260 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.252 260 G C -0.147 174.715 174.900 -0.064 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 0.223 120.636 120.570 -0.262 0.000 2.468 261 I HA 0.485 4.654 4.170 -0.001 0.000 0.284 261 I C 0.351 176.404 176.117 -0.106 0.000 1.038 261 I CA -0.785 60.307 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 4.484 124.992 120.500 0.012 0.000 2.888 262 R HA 0.589 4.928 4.340 -0.001 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 -0.181 0.000 2.270 263 K HA 0.167 4.486 4.320 -0.001 0.000 0.276 263 K C 0.760 177.309 176.600 -0.086 0.000 1.023 263 K CA -0.127 56.005 56.287 -0.257 0.000 0.955 263 K CB 1.013 33.330 32.500 -0.305 0.000 0.975 263 K HN 0.360 nan 8.250 nan 0.000 0.471 264 R N 1.310 121.803 120.500 -0.012 0.000 2.323 264 R HA -0.061 4.278 4.340 -0.001 0.000 0.198 264 R C 0.154 176.471 176.300 0.027 0.000 0.988 264 R CA 0.902 57.017 56.100 0.026 0.000 1.041 264 R CB 0.209 30.550 30.300 0.068 0.000 0.926 264 R HN 0.509 nan 8.270 nan 0.000 0.476 265 Q N -0.994 118.814 119.800 0.013 0.000 3.394 265 Q HA 0.155 4.495 4.340 -0.001 0.000 0.285 265 Q C -2.280 173.691 176.000 -0.048 0.000 0.866 265 Q CA -1.507 54.310 55.803 0.023 0.000 0.844 265 Q CB 1.687 30.468 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 0.582 177.687 177.300 -0.324 0.000 1.160 266 P CA 1.729 64.614 63.100 -0.359 0.000 0.933 266 P CB 0.051 31.354 31.700 -0.662 0.000 0.793 267 F N -1.070 118.901 119.950 0.034 0.000 2.494 267 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 267 F C 1.310 177.127 175.800 0.028 0.000 1.106 267 F CA 0.652 58.672 58.000 0.035 0.000 1.452 267 F CB -1.224 37.794 39.000 0.031 0.000 1.085 267 F HN -0.014 nan 8.300 nan 0.000 0.569 268 Q N 2.419 122.297 119.800 0.130 0.000 2.837 268 Q HA 0.040 4.380 4.340 -0.001 0.000 0.235 268 Q C 0.007 176.037 176.000 0.050 0.000 1.348 268 Q CA -0.266 55.586 55.803 0.081 0.000 0.990 268 Q CB -0.525 28.241 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 4.346 4.350 -0.001 0.000 0.248 269 E C 0.186 176.800 176.600 0.023 0.000 0.938 269 E CA 0.491 56.921 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 4.064 112.886 108.800 0.038 0.000 2.823 270 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.235 270 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.235 270 G C -0.980 174.003 174.900 0.138 0.000 3.696 270 G CA -0.927 44.196 45.100 0.038 0.000 0.652 270 G HN 0.539 nan 8.290 nan 0.000 0.431 271 F N 2.663 122.656 119.950 0.072 0.000 2.377 271 F HA 0.578 5.104 4.527 -0.001 0.000 0.360 271 F C 0.809 176.731 175.800 0.202 0.000 1.147 271 F CA -0.668 57.440 58.000 0.180 0.000 1.170 271 F CB 0.393 39.499 39.000 0.176 0.000 1.339 271 F HN 0.082 nan 8.300 nan 0.000 0.552 272 R N 6.199 127.036 120.500 0.563 0.000 2.476 272 R HA 0.445 4.785 4.340 -0.001 0.000 0.305 272 R C -1.185 175.456 176.300 0.569 0.000 0.965 272 R CA -0.804 55.560 56.100 0.440 0.000 0.867 272 R CB 2.322 32.766 30.300 0.240 0.000 1.176 272 R HN 0.635 nan 8.270 nan 0.000 0.447 273 I N 3.176 124.072 120.570 0.543 0.000 2.428 273 I HA 0.209 4.378 4.170 -0.001 0.000 0.279 273 I C -0.407 175.939 176.117 0.381 0.000 1.040 273 I CA -0.107 61.503 61.300 0.516 0.000 1.171 273 I CB 1.399 39.683 38.000 0.474 0.000 1.312 273 I HN 0.520 nan 8.210 nan 0.000 0.470 274 T N 5.468 120.228 114.554 0.344 0.000 2.828 274 T HA 0.010 4.359 4.350 -0.001 0.000 0.290 274 T C 0.686 175.523 174.700 0.228 0.000 1.019 274 T CA 0.057 62.309 62.100 0.253 0.000 1.031 274 T CB 0.975 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 1.299 121.628 120.300 0.049 0.000 2.145 275 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 275 Y C 2.297 178.230 175.900 0.056 0.000 1.145 275 Y CA 1.823 59.940 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 0.119 120.589 120.400 0.116 0.000 2.203 276 D HA -0.214 4.425 4.640 -0.001 0.000 0.199 276 D C 1.449 177.751 176.300 0.004 0.000 0.997 276 D CA 1.745 55.761 54.000 0.026 0.000 0.863 276 D CB -0.106 40.748 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 4.569 4.640 -0.001 0.000 0.198 277 D C 1.256 177.634 176.300 0.129 0.000 0.982 277 D CA 0.229 54.337 54.000 0.180 0.000 0.828 277 D CB -0.043 40.978 40.800 0.369 0.000 0.967 277 D HN 0.295 nan 8.370 nan 0.000 0.464 278 L N 2.237 123.492 121.223 0.053 0.000 2.869 278 L HA 0.033 4.372 4.340 -0.001 0.000 0.240 278 L C 0.971 177.766 176.870 -0.124 0.000 1.448 278 L CA -0.240 54.594 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 1.000 121.157 120.200 -0.072 0.000 2.683 279 E HA 0.135 4.484 4.350 -0.001 0.000 0.266 279 E C 0.895 177.429 176.600 -0.111 0.000 1.434 279 E CA 0.529 56.873 56.400 -0.093 0.000 1.137 279 E CB 0.332 30.010 29.700 -0.036 0.000 0.992 279 E HN 0.417 nan 8.360 nan 0.000 0.607 280 G N -0.568 108.176 108.800 -0.094 0.000 2.903 280 G HA2 0.102 4.062 3.960 -0.001 0.000 0.332 280 G HA3 0.102 4.062 3.960 -0.001 0.000 0.332 280 G C 0.513 175.312 174.900 -0.168 0.000 0.190 280 G CA 0.699 45.732 45.100 -0.112 0.000 1.231 280 G HN 1.084 nan 8.290 nan 0.000 0.363 281 G N 2.109 110.753 108.800 -0.261 0.000 2.678 281 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.175 281 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.175 281 G C -0.314 174.408 174.900 -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 0.887 119.343 118.700 -0.407 0.000 2.430 282 N HA 0.419 5.158 4.740 -0.001 0.000 0.292 282 N C 0.837 176.147 175.510 -0.332 0.000 1.051 282 N CA -0.582 52.296 53.050 -0.287 0.000 0.917 282 N CB 1.725 40.080 38.487 -0.220 0.000 1.164 282 N HN 0.316 nan 8.380 nan 0.000 0.484 283 I N 2.569 123.005 120.570 -0.224 0.000 2.919 283 I HA -0.076 4.093 4.170 -0.001 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 -0.260 37.492 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 -0.553 177.032 177.300 0.475 0.000 1.254 284 P CA -0.221 63.119 63.100 0.399 0.000 0.795 284 P CB 0.602 32.632 31.700 0.550 0.000 1.022 285 A N 0.445 123.530 122.820 0.441 0.000 2.269 285 A HA 0.617 4.936 4.320 -0.001 0.000 0.327 285 A C -0.530 177.190 177.584 0.226 0.000 1.112 285 A CA -0.724 51.531 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 0.766 122.067 121.223 0.131 0.000 2.334 286 L HA 0.350 4.689 4.340 -0.001 0.000 0.277 286 L C -0.009 176.853 176.870 -0.013 0.000 1.075 286 L CA -0.689 54.137 54.840 -0.023 0.000 0.804 286 L CB 0.999 43.013 42.059 -0.075 0.000 1.174 286 L HN 0.696 nan 8.230 nan 0.000 0.438 287 L N 2.171 123.362 121.223 -0.054 0.000 2.461 287 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 287 L C 0.511 177.355 176.870 -0.044 0.000 1.197 287 L CA 0.391 55.192 54.840 -0.066 0.000 0.836 287 L CB 0.359 42.341 42.059 -0.128 0.000 1.105 287 L HN 0.507 nan 8.230 nan 0.000 0.477 288 D N 3.804 124.192 120.400 -0.020 0.000 2.608 288 D HA -0.039 4.600 4.640 -0.001 0.000 0.224 288 D C 1.388 177.708 176.300 0.033 0.000 1.123 288 D CA 0.176 54.176 54.000 -0.001 0.000 1.030 288 D CB 0.399 41.204 40.800 0.007 0.000 1.093 288 D HN 0.568 nan 8.370 nan 0.000 0.497 289 V N 3.455 123.377 119.914 0.014 0.000 2.277 289 V HA -0.318 3.802 4.120 -0.001 0.000 0.255 289 V C 1.607 177.760 176.094 0.099 0.000 1.074 289 V CA 2.196 64.525 62.300 0.049 0.000 1.058 289 V CB -0.010 31.825 31.823 0.020 0.000 0.656 289 V HN 0.434 nan 8.190 nan 0.000 0.449 290 D N -0.153 120.280 120.400 0.056 0.000 2.078 290 D HA -0.133 4.506 4.640 -0.001 0.000 0.193 290 D C 2.229 178.560 176.300 0.053 0.000 0.990 290 D CA 1.927 55.955 54.000 0.046 0.000 0.827 290 D CB -0.574 40.238 40.800 0.020 0.000 0.975 290 D HN 0.578 nan 8.370 nan 0.000 0.451 291 A N 0.642 123.492 122.820 0.050 0.000 1.859 291 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 291 A C 2.241 179.865 177.584 0.066 0.000 1.209 291 A CA 2.094 54.157 52.037 0.044 0.000 0.639 291 A CB -1.544 17.480 19.000 0.040 0.000 0.835 291 A HN 0.394 nan 8.150 nan 0.000 0.450 292 Y N 0.342 120.631 120.300 -0.018 0.000 1.997 292 Y HA -0.380 4.170 4.550 -0.001 0.000 0.265 292 Y C 2.611 178.503 175.900 -0.013 0.000 1.193 292 Y CA 2.771 60.861 58.100 -0.017 0.000 1.106 292 Y CB -0.731 37.718 38.460 -0.018 0.000 0.940 292 Y HN 0.488 nan 8.280 nan 0.000 0.494 293 Q N -0.327 119.480 119.800 0.011 0.000 1.975 293 Q HA -0.250 4.089 4.340 -0.001 0.000 0.205 293 Q C 2.548 178.474 176.000 -0.122 0.000 0.990 293 Q CA 1.697 57.440 55.803 -0.100 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 0.431 123.220 122.820 -0.052 0.000 1.927 294 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 294 A C 2.106 179.644 177.584 -0.076 0.000 1.185 294 A CA 1.993 54.001 52.037 -0.048 0.000 0.639 294 A CB -0.892 18.095 19.000 -0.023 0.000 0.820 294 A HN 0.413 nan 8.150 nan 0.000 0.451 295 S N -1.637 114.005 115.700 -0.097 0.000 2.537 295 S HA 0.035 4.504 4.470 -0.001 0.000 0.240 295 S C 0.724 175.237 174.600 -0.145 0.000 0.981 295 S CA 0.572 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 0.531 374 K N 0.441 120.845 120.400 0.007 0.000 2.580 374 K HA 0.180 4.499 4.320 -0.001 0.000 0.258 374 K C -2.500 174.133 176.600 0.055 0.000 0.936 374 K CA -1.400 54.896 56.287 0.014 0.000 0.852 374 K CB 2.037 34.575 32.500 0.065 0.000 1.329 374 K HN 0.206 nan 8.250 nan 0.000 0.430 375 P HA -0.259 nan 4.420 nan 0.000 0.213 375 P C 1.337 178.691 177.300 0.089 0.000 1.170 375 P CA 1.727 64.866 63.100 0.066 0.000 0.902 375 P CB -0.007 31.732 31.700 0.065 0.000 0.789 376 V N -1.493 118.526 119.914 0.174 0.000 0.811 376 V HA -0.451 3.668 4.120 -0.001 0.000 0.097 376 V C 1.845 177.949 176.094 0.016 0.000 1.319 376 V CA 2.818 65.174 62.300 0.093 0.000 3.129 376 V CB -2.171 29.695 31.823 0.072 0.000 0.563 376 V HN 0.136 nan 8.190 nan 0.000 0.469 377 I N 0.364 120.939 120.570 0.008 0.000 2.442 377 I HA -0.261 3.908 4.170 -0.001 0.000 0.261 377 I C 1.723 177.835 176.117 -0.008 0.000 1.132 377 I CA 1.965 63.258 61.300 -0.012 0.000 1.412 377 I CB -0.773 37.221 38.000 -0.010 0.000 1.091 377 I HN 0.534 nan 8.210 nan 0.000 0.448 378 K N 3.481 123.883 120.400 0.005 0.000 2.361 378 K HA 0.065 4.385 4.320 -0.001 0.000 0.283 378 K C -2.143 174.454 176.600 -0.005 0.000 1.078 378 K CA -1.093 55.195 56.287 0.002 0.000 1.041 378 K CB 0.189 32.696 32.500 0.012 0.000 0.932 378 K HN 0.065 nan 8.250 nan 0.000 0.462 379 P HA 0.047 nan 4.420 nan 0.000 0.285 379 P C -0.500 176.795 177.300 -0.008 0.000 1.448 379 P CA -0.804 62.301 63.100 0.009 0.000 0.953 379 P CB 0.647 32.367 31.700 0.032 0.000 1.175 380 L N 4.043 125.247 121.223 -0.032 0.000 2.927 380 L HA -0.118 4.222 4.340 -0.001 0.000 0.292 380 L C 1.144 177.907 176.870 -0.178 0.000 1.088 380 L CA 1.498 56.279 54.840 -0.099 0.000 0.969 380 L CB -1.015 40.982 42.059 -0.104 0.000 1.399 380 L HN 0.335 nan 8.230 nan 0.000 0.458 381 T N 3.699 118.148 114.554 -0.175 0.000 3.043 381 T HA 0.057 4.406 4.350 -0.001 0.000 0.263 381 T C 0.732 175.235 174.700 -0.328 0.000 1.094 381 T CA 1.437 63.427 62.100 -0.184 0.000 1.127 381 T CB 0.222 69.033 68.868 -0.096 0.000 0.905 381 T HN 0.766 nan 8.240 nan 0.000 0.490 382 E N 0.166 120.118 120.200 -0.412 0.000 4.448 382 E HA 0.433 4.782 4.350 -0.001 0.000 0.159 382 E C -1.195 175.103 176.600 -0.503 0.000 1.117 382 E CA -0.707 55.444 56.400 -0.416 0.000 0.873 382 E CB 1.009 30.600 29.700 -0.182 0.000 1.896 382 E HN 0.248 nan 8.360 nan 0.000 0.412 383 D N -0.643 119.630 120.400 -0.212 0.000 2.871 383 D HA 0.071 4.710 4.640 -0.001 0.000 0.330 383 D C -0.846 175.433 176.300 -0.035 0.000 1.364 383 D CA -0.555 53.388 54.000 -0.096 0.000 0.759 383 D CB -0.327 40.487 40.800 0.023 0.000 1.325 383 D HN 0.193 nan 8.370 nan 0.000 0.452 384 S N -0.693 115.008 115.700 0.002 0.000 2.589 384 S HA 0.106 4.575 4.470 -0.001 0.000 0.256 384 S C 0.418 175.020 174.600 0.002 0.000 1.383 384 S CA 0.192 58.395 58.200 0.004 0.000 0.983 384 S CB -0.152 63.059 63.200 0.018 0.000 0.908 384 S HN 0.637 nan 8.310 nan 0.000 0.572 385 K N -0.167 120.231 120.400 -0.003 0.000 2.905 385 K HA -0.236 4.084 4.320 -0.001 0.000 0.256 385 K C -0.668 175.922 176.600 -0.018 0.000 1.008 385 K CA 0.994 57.275 56.287 -0.010 0.000 0.752 385 K CB -1.550 30.946 32.500 -0.008 0.000 1.216 385 K HN 0.596 nan 8.250 nan 0.000 0.479 386 K N 0.273 120.660 120.400 -0.022 0.000 5.029 386 K HA -0.262 4.057 4.320 -0.001 0.000 0.303 386 K C -0.529 176.055 176.600 -0.027 0.000 0.753 386 K CA 1.111 57.378 56.287 -0.033 0.000 0.889 386 K CB -0.714 31.766 32.500 -0.033 0.000 1.950 386 K HN 0.328 nan 8.250 nan 0.000 0.390 387 R N 1.006 121.500 120.500 -0.009 0.000 2.514 387 R HA 0.278 4.617 4.340 -0.001 0.000 0.301 387 R C 0.023 176.352 176.300 0.048 0.000 0.962 387 R CA -0.717 55.397 56.100 0.024 0.000 0.882 387 R CB 1.730 32.072 30.300 0.070 0.000 1.143 387 R HN 0.478 nan 8.270 nan 0.000 0.452 388 S N 1.513 117.242 115.700 0.049 0.000 2.565 388 S HA 0.173 4.642 4.470 -0.001 0.000 0.274 388 S C -0.060 174.660 174.600 0.201 0.000 1.309 388 S CA -0.564 57.665 58.200 0.049 0.000 1.043 388 S CB 0.527 63.731 63.200 0.005 0.000 0.939 388 S HN 0.565 nan 8.310 nan 0.000 0.504 389 Y N 2.008 122.279 120.300 -0.049 0.000 2.775 389 Y HA 0.297 4.846 4.550 -0.001 0.000 0.349 389 Y C 0.853 176.623 175.900 -0.217 0.000 1.094 389 Y CA -1.616 56.431 58.100 -0.089 0.000 1.467 389 Y CB -1.760 36.711 38.460 0.019 0.000 1.272 389 Y HN 0.735 nan 8.280 nan 0.000 0.515 390 N N 1.399 120.054 118.700 -0.074 0.000 2.770 390 N HA -0.240 4.499 4.740 -0.001 0.000 0.283 390 N C -0.527 174.932 175.510 -0.086 0.000 1.009 390 N CA 0.607 53.575 53.050 -0.137 0.000 0.828 390 N CB -0.509 37.801 38.487 -0.295 0.000 0.939 390 N HN 0.403 nan 8.380 nan 0.000 0.580 391 L N 1.464 122.686 121.223 -0.003 0.000 2.380 391 L HA 0.134 4.473 4.340 -0.001 0.000 0.273 391 L C 2.404 179.294 176.870 0.034 0.000 1.138 391 L CA -0.457 54.406 54.840 0.039 0.000 0.832 391 L CB 0.676 42.769 42.059 0.056 0.000 1.124 391 L HN 0.335 nan 8.230 nan 0.000 0.454 392 I N 0.528 121.136 120.570 0.064 0.000 2.185 392 I HA -0.190 3.979 4.170 -0.001 0.000 0.246 392 I C 0.959 177.101 176.117 0.042 0.000 1.088 392 I CA 1.272 62.609 61.300 0.063 0.000 1.347 392 I CB -0.174 37.887 38.000 0.102 0.000 1.041 392 I HN 0.701 nan 8.210 nan 0.000 0.415 393 S N -0.574 115.148 115.700 0.036 0.000 2.625 393 S HA 0.359 4.828 4.470 -0.001 0.000 0.271 393 S C 0.123 174.731 174.600 0.013 0.000 1.161 393 S CA -0.788 57.424 58.200 0.021 0.000 0.820 393 S CB 1.081 64.292 63.200 0.018 0.000 1.137 393 S HN 0.254 nan 8.310 nan 0.000 0.470 394 N N 1.265 119.968 118.700 0.005 0.000 2.513 394 N HA -0.085 4.654 4.740 -0.001 0.000 0.187 394 N C 0.248 175.756 175.510 -0.003 0.000 1.056 394 N CA 1.389 54.439 53.050 0.000 0.000 0.907 394 N CB -0.356 38.129 38.487 -0.003 0.000 0.954 394 N HN 0.618 nan 8.380 nan 0.000 0.445 395 D N 0.145 120.541 120.400 -0.005 0.000 2.805 395 D HA 0.031 4.670 4.640 -0.001 0.000 0.271 395 D C 0.502 176.786 176.300 -0.027 0.000 1.166 395 D CA 0.131 54.121 54.000 -0.017 0.000 1.004 395 D CB -0.741 40.047 40.800 -0.020 0.000 1.136 395 D HN -0.173 nan 8.370 nan 0.000 0.444 396 S N 0.661 116.341 115.700 -0.033 0.000 2.593 396 S HA -0.029 4.440 4.470 -0.001 0.000 0.303 396 S C 1.538 176.115 174.600 -0.039 0.000 1.267 396 S CA 0.671 58.830 58.200 -0.068 0.000 1.047 396 S CB 0.735 63.915 63.200 -0.034 0.000 0.777 396 S HN 0.460 nan 8.310 nan 0.000 0.498 397 T N 0.873 115.358 114.554 -0.115 0.000 3.081 397 T HA 0.212 4.561 4.350 -0.001 0.000 0.255 397 T C 0.391 175.224 174.700 0.222 0.000 1.113 397 T CA 0.100 62.200 62.100 0.000 0.000 1.082 397 T CB -0.274 68.560 68.868 -0.058 0.000 0.939 397 T HN 0.447 nan 8.240 nan 0.000 0.506 398 F N 2.616 122.629 119.950 0.105 0.000 2.371 398 F HA 0.462 4.988 4.527 -0.001 0.000 0.329 398 F C 1.360 177.210 175.800 0.083 0.000 1.107 398 F CA -1.258 56.805 58.000 0.104 0.000 1.137 398 F CB 1.272 40.319 39.000 0.079 0.000 1.214 398 F HN 0.071 nan 8.300 nan 0.000 0.536 399 T N -0.904 113.814 114.554 0.273 0.000 2.936 399 T HA 0.195 4.544 4.350 -0.001 0.000 0.282 399 T C 0.322 175.071 174.700 0.081 0.000 1.003 399 T CA -0.712 61.465 62.100 0.128 0.000 1.005 399 T CB 1.752 70.665 68.868 0.076 0.000 1.097 399 T HN 0.673 nan 8.240 nan 0.000 0.532 400 Q N -0.456 119.338 119.800 -0.010 0.000 2.472 400 Q HA 0.120 4.459 4.340 -0.001 0.000 0.208 400 Q C -0.453 175.650 176.000 0.173 0.000 0.958 400 Q CA 0.367 56.208 55.803 0.062 0.000 0.932 400 Q CB -0.130 28.595 28.738 -0.022 0.000 1.007 400 Q HN 0.663 nan 8.270 nan 0.000 0.508 401 Y N 0.889 121.208 120.300 0.032 0.000 2.480 401 Y HA 0.142 4.692 4.550 -0.001 0.000 0.341 401 Y C 0.297 176.158 175.900 -0.064 0.000 1.031 401 Y CA -0.700 57.377 58.100 -0.039 0.000 1.295 401 Y CB 0.454 38.794 38.460 -0.200 0.000 1.162 401 Y HN -0.100 nan 8.280 nan 0.000 0.523 402 R N 2.101 122.717 120.500 0.192 0.000 2.346 402 R HA 0.280 4.620 4.340 -0.001 0.000 0.311 402 R C -0.624 175.654 176.300 -0.036 0.000 0.983 402 R CA -0.415 55.683 56.100 -0.004 0.000 0.880 402 R CB 1.580 31.797 30.300 -0.138 0.000 1.100 402 R HN 0.494 nan 8.270 nan 0.000 0.453 403 S N 2.524 118.182 115.700 -0.070 0.000 2.454 403 S HA 0.157 4.626 4.470 -0.001 0.000 0.306 403 S C 0.404 175.072 174.600 0.114 0.000 1.100 403 S CA -0.816 57.392 58.200 0.013 0.000 1.087 403 S CB 0.547 63.751 63.200 0.006 0.000 1.019 403 S HN 0.748 nan 8.310 nan 0.000 0.480 404 W N 5.369 126.706 121.300 0.061 0.000 2.352 404 W HA -0.170 4.489 4.660 -0.001 0.000 0.322 404 W C 1.688 178.296 176.519 0.148 0.000 1.208 404 W CA 1.876 59.277 57.345 0.092 0.000 1.286 404 W CB -0.990 28.535 29.460 0.107 0.000 1.167 404 W HN 0.975 nan 8.180 nan 0.000 0.469 405 Y N 0.848 121.182 120.300 0.056 0.000 2.219 405 Y HA -0.357 4.192 4.550 -0.001 0.000 0.283 405 Y C 2.208 178.013 175.900 -0.159 0.000 1.191 405 Y CA 2.611 60.614 58.100 -0.161 0.000 1.199 405 Y CB -0.682 37.864 38.460 0.143 0.000 0.972 405 Y HN 0.036 nan 8.280 nan 0.000 0.527 406 L N -1.210 119.983 121.223 -0.049 0.000 2.023 406 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 406 L C 2.818 179.599 176.870 -0.149 0.000 1.073 406 L CA 1.023 55.823 54.840 -0.068 0.000 0.745 406 L CB -1.228 40.766 42.059 -0.110 0.000 0.900 406 L HN 0.239 nan 8.230 nan 0.000 0.435 407 A N -0.526 122.164 122.820 -0.216 0.000 1.948 407 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 407 A C 2.194 179.590 177.584 -0.313 0.000 1.177 407 A CA 1.856 53.757 52.037 -0.227 0.000 0.636 407 A CB -0.979 17.910 19.000 -0.185 0.000 0.815 407 A HN 0.472 nan 8.150 nan 0.000 0.449 408 Y N 2.041 121.937 120.300 -0.674 0.000 2.089 408 Y HA -0.256 4.294 4.550 -0.001 0.000 0.282 408 Y C 1.893 177.489 175.900 -0.506 0.000 1.139 408 Y CA 2.505 60.187 58.100 -0.697 0.000 1.123 408 Y CB -0.119 37.675 38.460 -1.109 0.000 0.980 408 Y HN 0.543 nan 8.280 nan 0.000 0.493 409 N N -2.664 115.792 118.700 -0.407 0.000 2.236 409 N HA -0.009 4.730 4.740 -0.001 0.000 0.196 409 N C 0.288 175.449 175.510 -0.583 0.000 1.114 409 N CA 0.516 53.269 53.050 -0.494 0.000 0.859 409 N CB -0.541 37.647 38.487 -0.498 0.000 0.982 409 N HN 0.409 nan 8.380 nan 0.000 0.493 410 Y N 0.123 120.243 120.300 -0.300 0.000 2.445 410 Y HA 0.477 5.027 4.550 -0.001 0.000 0.247 410 Y C 1.497 177.270 175.900 -0.212 0.000 1.129 410 Y CA -0.505 57.453 58.100 -0.238 0.000 1.251 410 Y CB 0.725 39.037 38.460 -0.246 0.000 1.176 410 Y HN 0.065 nan 8.280 nan 0.000 0.522 411 G N -0.788 107.939 108.800 -0.121 0.000 2.521 411 G HA2 0.110 4.070 3.960 -0.001 0.000 0.323 411 G HA3 0.110 4.070 3.960 -0.001 0.000 0.323 411 G C -1.121 173.703 174.900 -0.128 0.000 1.211 411 G CA -0.544 44.488 45.100 -0.114 0.000 0.979 411 G HN -0.057 nan 8.290 nan 0.000 0.490 412 D N 0.260 120.606 120.400 -0.089 0.000 2.554 412 D HA 0.032 4.671 4.640 -0.001 0.000 0.251 412 D C -1.160 175.076 176.300 -0.108 0.000 1.213 412 D CA -1.123 52.830 54.000 -0.079 0.000 0.900 412 D CB 1.366 42.139 40.800 -0.045 0.000 1.135 412 D HN -0.095 nan 8.370 nan 0.000 0.522 413 P HA -0.111 nan 4.420 nan 0.000 0.218 413 P C 1.095 178.330 177.300 -0.108 0.000 1.149 413 P CA 1.112 64.114 63.100 -0.164 0.000 0.817 413 P CB 0.274 31.874 31.700 -0.166 0.000 0.785 414 Q N -1.522 118.237 119.800 -0.068 0.000 2.187 414 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 414 Q C 1.739 177.733 176.000 -0.010 0.000 0.957 414 Q CA 1.847 57.628 55.803 -0.037 0.000 0.857 414 Q CB -0.254 28.466 28.738 -0.029 0.000 0.929 414 Q HN 0.346 nan 8.270 nan 0.000 0.453 415 T N -4.074 110.475 114.554 -0.008 0.000 2.958 415 T HA 0.232 4.581 4.350 -0.001 0.000 0.256 415 T C 1.068 175.799 174.700 0.052 0.000 0.983 415 T CA 0.211 62.324 62.100 0.022 0.000 0.924 415 T CB 0.343 69.217 68.868 0.010 0.000 1.136 415 T HN 0.160 nan 8.240 nan 0.000 0.506 416 G N 1.749 110.559 108.800 0.015 0.000 2.393 416 G HA2 0.361 4.321 3.960 -0.001 0.000 0.268 416 G HA3 0.361 4.321 3.960 -0.001 0.000 0.268 416 G C 0.679 175.645 174.900 0.110 0.000 1.472 416 G CA -0.082 45.031 45.100 0.022 0.000 1.059 416 G HN 0.189 nan 8.290 nan 0.000 0.555 417 I N -0.252 120.346 120.570 0.046 0.000 2.716 417 I HA 0.107 4.277 4.170 -0.001 0.000 0.259 417 I C 2.688 178.746 176.117 -0.099 0.000 1.172 417 I CA 0.312 61.643 61.300 0.053 0.000 1.478 417 I CB -0.321 37.723 38.000 0.074 0.000 1.104 417 I HN 0.509 nan 8.210 nan 0.000 0.439 418 R N -0.283 120.086 120.500 -0.217 0.000 2.303 418 R HA -0.158 4.181 4.340 -0.001 0.000 0.225 418 R C 2.214 178.400 176.300 -0.190 0.000 1.114 418 R CA 1.348 57.183 56.100 -0.440 0.000 1.007 418 R CB -0.157 29.643 30.300 -0.833 0.000 0.861 418 R HN 0.311 nan 8.270 nan 0.000 0.471 419 S N 0.115 115.799 115.700 -0.026 0.000 2.406 419 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 419 S C 1.071 175.796 174.600 0.208 0.000 1.020 419 S CA 0.869 59.125 58.200 0.092 0.000 0.965 419 S CB -0.063 63.236 63.200 0.165 0.000 0.798 419 S HN 0.703 nan 8.310 nan 0.000 0.488 420 W N 1.980 123.300 121.300 0.033 0.000 2.252 420 W HA 0.406 5.065 4.660 -0.001 0.000 0.338 420 W C -0.449 176.102 176.519 0.054 0.000 0.914 420 W CA 0.102 57.464 57.345 0.028 0.000 1.754 420 W CB -1.232 28.229 29.460 0.001 0.000 1.135 420 W HN 0.279 nan 8.180 nan 0.000 0.531 421 T N -1.002 113.392 114.554 -0.266 0.000 2.896 421 T HA 0.717 5.066 4.350 -0.001 0.000 0.297 421 T C -1.452 173.345 174.700 0.162 0.000 1.108 421 T CA -0.677 61.300 62.100 -0.204 0.000 1.004 421 T CB 2.911 71.594 68.868 -0.309 0.000 1.159 421 T HN 0.166 nan 8.240 nan 0.000 0.499 422 L N 2.131 123.443 121.223 0.149 0.000 2.385 422 L HA 0.639 4.978 4.340 -0.001 0.000 0.273 422 L C -1.230 175.664 176.870 0.040 0.000 0.990 422 L CA -1.444 53.510 54.840 0.189 0.000 0.821 422 L CB 1.841 43.958 42.059 0.097 0.000 1.279 422 L HN 0.796 nan 8.230 nan 0.000 0.412 423 L N 5.227 126.315 121.223 -0.224 0.000 2.385 423 L HA 0.366 4.705 4.340 -0.001 0.000 0.281 423 L C -0.776 176.011 176.870 -0.139 0.000 1.106 423 L CA 0.369 55.005 54.840 -0.340 0.000 0.856 423 L CB 0.115 41.661 42.059 -0.856 0.000 1.186 423 L HN 0.642 nan 8.230 nan 0.000 0.453 424 C N 1.689 120.965 119.300 -0.040 0.000 2.913 424 C HA 0.581 5.041 4.460 -0.001 0.000 0.322 424 C C 0.396 175.452 174.990 0.110 0.000 1.292 424 C CA -0.838 58.191 59.018 0.017 0.000 1.649 424 C CB 1.729 29.474 27.740 0.009 0.000 2.139 424 C HN 0.800 nan 8.230 nan 0.000 0.475 425 T N 3.504 118.096 114.554 0.063 0.000 2.928 425 T HA 0.104 4.453 4.350 -0.001 0.000 0.305 425 T C -1.464 173.258 174.700 0.037 0.000 1.035 425 T CA 0.088 62.228 62.100 0.067 0.000 1.145 425 T CB 0.387 69.269 68.868 0.023 0.000 0.963 425 T HN 0.567 nan 8.240 nan 0.000 0.545 426 P HA -0.152 nan 4.420 nan 0.000 0.201 426 P C 0.071 177.329 177.300 -0.070 0.000 1.046 426 P CA 1.209 64.268 63.100 -0.069 0.000 0.942 426 P CB 0.076 31.716 31.700 -0.100 0.000 0.733 427 D N -2.378 117.989 120.400 -0.056 0.000 4.874 427 D HA -0.104 4.535 4.640 -0.001 0.000 0.228 427 D C 0.550 176.812 176.300 -0.063 0.000 1.423 427 D CA 0.558 54.530 54.000 -0.047 0.000 1.130 427 D CB -0.621 40.152 40.800 -0.045 0.000 0.564 427 D HN 0.065 nan 8.370 nan 0.000 0.272 428 V N 2.474 122.362 119.914 -0.043 0.000 2.488 428 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 428 V C 2.654 178.712 176.094 -0.060 0.000 1.046 428 V CA 2.640 64.906 62.300 -0.057 0.000 1.053 428 V CB -1.127 30.684 31.823 -0.020 0.000 0.679 428 V HN 0.797 nan 8.190 nan 0.000 0.458 429 T N -3.087 111.451 114.554 -0.026 0.000 2.896 429 T HA -0.319 4.031 4.350 -0.001 0.000 0.270 429 T C 1.418 176.084 174.700 -0.056 0.000 1.104 429 T CA 1.424 63.510 62.100 -0.025 0.000 1.115 429 T CB -1.321 67.551 68.868 0.008 0.000 0.843 429 T HN 1.043 nan 8.240 nan 0.000 0.523 430 C N -0.290 118.968 119.300 -0.070 0.000 4.933 430 C HA 0.098 4.557 4.460 -0.001 0.000 0.249 430 C C 1.154 176.107 174.990 -0.062 0.000 1.406 430 C CA 0.558 59.526 59.018 -0.083 0.000 1.505 430 C CB -2.047 25.639 27.740 -0.090 0.000 1.870 430 C HN 1.799 nan 8.230 nan 0.000 0.651 431 G N 0.029 108.804 108.800 -0.042 0.000 2.661 431 G HA2 0.347 4.307 3.960 -0.001 0.000 0.262 431 G HA3 0.347 4.307 3.960 -0.001 0.000 0.262 431 G C -0.481 174.414 174.900 -0.008 0.000 1.310 431 G CA 0.037 45.121 45.100 -0.026 0.000 1.160 431 G HN 0.848 nan 8.290 nan 0.000 0.598 432 S N 2.407 118.110 115.700 0.006 0.000 2.714 432 S HA 0.236 4.705 4.470 -0.001 0.000 0.318 432 S C 0.477 175.102 174.600 0.041 0.000 1.219 432 S CA 0.207 58.424 58.200 0.028 0.000 1.175 432 S CB 0.634 63.850 63.200 0.028 0.000 0.961 432 S HN 0.539 nan 8.310 nan 0.000 0.518 433 E N 2.372 122.599 120.200 0.045 0.000 2.222 433 E HA 0.395 4.744 4.350 -0.001 0.000 0.267 433 E C -0.296 176.363 176.600 0.098 0.000 0.963 433 E CA -0.834 55.599 56.400 0.055 0.000 0.837 433 E CB 1.344 31.050 29.700 0.010 0.000 1.183 433 E HN 0.586 nan 8.360 nan 0.000 0.403 434 Q N -0.372 119.514 119.800 0.143 0.000 2.248 434 Q HA 0.650 4.990 4.340 -0.001 0.000 0.263 434 Q C -0.296 175.849 176.000 0.242 0.000 1.007 434 Q CA -1.084 54.847 55.803 0.213 0.000 0.877 434 Q CB 1.461 30.366 28.738 0.278 0.000 1.315 434 Q HN 0.285 nan 8.270 nan 0.000 0.454 435 V N -2.219 117.860 119.914 0.274 0.000 2.769 435 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 435 V C -1.244 175.109 176.094 0.431 0.000 1.061 435 V CA -0.943 61.490 62.300 0.222 0.000 0.931 435 V CB 1.169 33.019 31.823 0.045 0.000 1.010 435 V HN 0.814 nan 8.190 nan 0.000 0.433 436 Y N 1.182 121.481 120.300 -0.002 0.000 2.377 436 Y HA 0.578 5.128 4.550 -0.001 0.000 0.339 436 Y C -0.488 175.407 175.900 -0.010 0.000 1.011 436 Y CA -0.865 57.267 58.100 0.052 0.000 1.093 436 Y CB 2.101 40.602 38.460 0.069 0.000 1.201 436 Y HN 0.686 nan 8.280 nan 0.000 0.455 437 W N 1.207 122.556 121.300 0.082 0.000 2.390 437 W HA 0.589 5.248 4.660 -0.001 0.000 0.362 437 W C -0.709 175.778 176.519 -0.055 0.000 1.206 437 W CA -0.274 57.062 57.345 -0.017 0.000 1.355 437 W CB 1.663 31.037 29.460 -0.144 0.000 1.278 437 W HN 0.368 nan 8.180 nan 0.000 0.653 438 S N 0.735 116.563 115.700 0.213 0.000 2.563 438 S HA 0.486 4.955 4.470 -0.001 0.000 0.279 438 S C -1.157 173.400 174.600 -0.071 0.000 1.155 438 S CA -0.936 57.280 58.200 0.026 0.000 0.928 438 S CB 0.434 63.663 63.200 0.050 0.000 1.107 438 S HN 0.448 nan 8.310 nan 0.000 0.462 439 L N 1.769 122.907 121.223 -0.141 0.000 3.083 439 L HA 0.332 4.671 4.340 -0.001 0.000 0.286 439 L C -2.100 174.631 176.870 -0.232 0.000 1.307 439 L CA -1.953 52.777 54.840 -0.184 0.000 0.897 439 L CB 0.628 42.605 42.059 -0.138 0.000 1.306 439 L HN 0.398 nan 8.230 nan 0.000 0.569 440 P HA -0.278 nan 4.420 nan 0.000 0.229 440 P C 0.596 177.765 177.300 -0.219 0.000 1.152 440 P CA 1.732 64.621 63.100 -0.351 0.000 0.915 440 P CB 0.122 31.372 31.700 -0.750 0.000 0.784 441 D N -2.982 117.289 120.400 -0.214 0.000 2.340 441 D HA 0.125 4.765 4.640 -0.001 0.000 0.217 441 D C 1.462 177.696 176.300 -0.110 0.000 1.081 441 D CA 0.373 54.290 54.000 -0.139 0.000 0.842 441 D CB 0.165 40.886 40.800 -0.133 0.000 0.934 441 D HN 0.308 nan 8.370 nan 0.000 0.511 442 M N -0.724 118.806 119.600 -0.116 0.000 2.188 442 M HA 0.095 4.575 4.480 -0.001 0.000 0.310 442 M C -0.784 175.469 176.300 -0.078 0.000 0.993 442 M CA 0.217 55.459 55.300 -0.096 0.000 1.127 442 M CB 0.939 33.475 32.600 -0.108 0.000 1.927 442 M HN -0.243 nan 8.290 nan 0.000 0.655 443 M N 1.286 120.837 119.600 -0.082 0.000 2.644 443 M HA 0.445 4.924 4.480 -0.001 0.000 0.316 443 M C -0.496 175.779 176.300 -0.042 0.000 1.200 443 M CA -0.379 54.885 55.300 -0.060 0.000 0.944 443 M CB 1.215 33.769 32.600 -0.077 0.000 1.691 443 M HN 0.077 nan 8.290 nan 0.000 0.471 444 Q N 0.982 120.772 119.800 -0.017 0.000 2.354 444 Q HA 0.173 4.513 4.340 -0.001 0.000 0.244 444 Q C -0.879 175.121 176.000 -0.000 0.000 0.969 444 Q CA -0.306 55.497 55.803 -0.001 0.000 0.885 444 Q CB 0.787 29.532 28.738 0.012 0.000 1.241 444 Q HN 0.444 nan 8.270 nan 0.000 0.461 445 D N 3.546 123.960 120.400 0.025 0.000 2.338 445 D HA 0.164 4.804 4.640 -0.001 0.000 0.255 445 D C -2.230 174.137 176.300 0.112 0.000 1.237 445 D CA -1.325 52.708 54.000 0.055 0.000 0.883 445 D CB 0.232 41.089 40.800 0.095 0.000 1.087 445 D HN 0.109 nan 8.370 nan 0.000 0.485 446 P HA -0.140 nan 4.420 nan 0.000 0.259 446 P C 1.214 178.691 177.300 0.295 0.000 1.163 446 P CA -0.039 63.181 63.100 0.200 0.000 0.760 446 P CB 0.669 32.484 31.700 0.193 0.000 0.762 447 V N 2.826 122.831 119.914 0.152 0.000 2.275 447 V HA -0.428 3.691 4.120 -0.001 0.000 0.165 447 V C 1.884 178.019 176.094 0.068 0.000 0.956 447 V CA 2.962 65.315 62.300 0.089 0.000 1.690 447 V CB -2.417 29.440 31.823 0.057 0.000 1.014 447 V HN 0.799 nan 8.190 nan 0.000 0.453 448 T N -2.831 111.727 114.554 0.007 0.000 3.069 448 T HA 0.371 4.720 4.350 -0.001 0.000 0.252 448 T C 0.020 174.636 174.700 -0.140 0.000 1.053 448 T CA -0.133 61.911 62.100 -0.093 0.000 0.964 448 T CB -0.298 68.462 68.868 -0.179 0.000 1.005 448 T HN 0.234 nan 8.240 nan 0.000 0.532 449 F N 3.212 123.185 119.950 0.039 0.000 2.410 449 F HA 0.461 4.987 4.527 -0.001 0.000 0.334 449 F C 1.125 176.953 175.800 0.048 0.000 1.134 449 F CA -1.200 56.832 58.000 0.052 0.000 1.227 449 F CB 0.798 39.839 39.000 0.069 0.000 1.194 449 F HN 0.057 nan 8.300 nan 0.000 0.571 450 R N 0.078 120.715 120.500 0.228 0.000 2.664 450 R HA 0.661 5.000 4.340 -0.001 0.000 0.286 450 R C -0.958 175.444 176.300 0.170 0.000 0.967 450 R CA -0.936 55.254 56.100 0.150 0.000 0.933 450 R CB 1.270 31.625 30.300 0.092 0.000 1.146 450 R HN 0.640 nan 8.270 nan 0.000 0.468 451 S N 1.031 116.810 115.700 0.132 0.000 2.548 451 S HA 0.262 4.732 4.470 -0.001 0.000 0.277 451 S C 0.028 174.707 174.600 0.131 0.000 1.315 451 S CA -0.386 57.895 58.200 0.134 0.000 1.050 451 S CB 1.482 64.739 63.200 0.095 0.000 0.918 451 S HN 0.772 nan 8.310 nan 0.000 0.497 452 T N 0.093 114.752 114.554 0.176 0.000 2.647 452 T HA 0.593 4.942 4.350 -0.001 0.000 0.295 452 T C 0.152 174.977 174.700 0.209 0.000 1.126 452 T CA -0.034 62.149 62.100 0.138 0.000 1.040 452 T CB 0.901 69.816 68.868 0.078 0.000 1.472 452 T HN 0.892 nan 8.240 nan 0.000 0.500 453 S N -0.043 115.725 115.700 0.114 0.000 2.819 453 S HA 0.267 4.736 4.470 -0.001 0.000 0.249 453 S C 0.307 174.856 174.600 -0.086 0.000 1.030 453 S CA -0.381 57.910 58.200 0.151 0.000 1.052 453 S CB -0.072 63.195 63.200 0.112 0.000 1.017 453 S HN 0.683 nan 8.310 nan 0.000 0.576 454 Q N 2.205 121.862 119.800 -0.239 0.000 2.490 454 Q HA 0.270 4.609 4.340 -0.001 0.000 0.226 454 Q C 0.925 176.496 176.000 -0.715 0.000 1.132 454 Q CA -0.523 55.085 55.803 -0.324 0.000 0.928 454 Q CB -0.045 28.588 28.738 -0.175 0.000 1.299 454 Q HN 0.451 nan 8.270 nan 0.000 0.528 455 I N 1.332 121.411 120.570 -0.818 0.000 2.292 455 I HA -0.388 3.781 4.170 -0.001 0.000 0.255 455 I C 1.447 177.213 176.117 -0.584 0.000 1.078 455 I CA 1.999 62.747 61.300 -0.920 0.000 1.365 455 I CB -1.361 36.487 38.000 -0.253 0.000 1.049 455 I HN 0.520 nan 8.210 nan 0.000 0.439 456 S N -0.837 114.653 115.700 -0.351 0.000 2.685 456 S HA 0.230 4.699 4.470 -0.001 0.000 0.240 456 S C 0.860 175.379 174.600 -0.135 0.000 0.967 456 S CA 0.054 58.147 58.200 -0.178 0.000 1.009 456 S CB -1.085 62.052 63.200 -0.105 0.000 0.776 456 S HN 0.777 nan 8.310 nan 0.000 0.467 457 N N -0.544 118.038 118.700 -0.197 0.000 1.958 457 N HA 0.210 4.949 4.740 -0.001 0.000 0.223 457 N C -0.965 174.588 175.510 0.072 0.000 1.395 457 N CA -0.256 52.776 53.050 -0.031 0.000 0.737 457 N CB 0.296 38.768 38.487 -0.026 0.000 1.155 457 N HN 0.147 nan 8.380 nan 0.000 0.529 458 F N 2.297 122.273 119.950 0.044 0.000 2.657 458 F HA 0.118 4.645 4.527 -0.001 0.000 0.347 458 F C -1.665 174.123 175.800 -0.021 0.000 1.180 458 F CA -0.906 57.103 58.000 0.015 0.000 1.383 458 F CB -0.301 38.693 39.000 -0.010 0.000 1.077 458 F HN 0.006 nan 8.300 nan 0.000 0.622 459 P HA 0.186 nan 4.420 nan 0.000 0.274 459 P C -0.970 176.094 177.300 -0.393 0.000 1.231 459 P CA -0.192 62.749 63.100 -0.266 0.000 0.790 459 P CB 0.730 32.340 31.700 -0.150 0.000 0.951 460 V N 2.507 121.893 119.914 -0.880 0.000 2.532 460 V HA 0.217 4.337 4.120 -0.001 0.000 0.295 460 V C 1.202 177.092 176.094 -0.340 0.000 1.041 460 V CA -0.119 61.938 62.300 -0.405 0.000 0.926 460 V CB 1.627 33.303 31.823 -0.245 0.000 0.992 460 V HN 0.494 nan 8.190 nan 0.000 0.457 461 V N 0.127 119.945 119.914 -0.161 0.000 3.485 461 V HA 0.736 4.856 4.120 -0.001 0.000 0.280 461 V C 0.515 176.510 176.094 -0.165 0.000 1.495 461 V CA 0.575 62.782 62.300 -0.154 0.000 1.018 461 V CB 0.366 32.097 31.823 -0.155 0.000 0.818 461 V HN 0.998 nan 8.190 nan 0.000 0.436 462 G N -0.279 108.436 108.800 -0.142 0.000 2.755 462 G HA2 0.757 4.716 3.960 -0.001 0.000 0.297 462 G HA3 0.757 4.716 3.960 -0.001 0.000 0.297 462 G C -1.179 173.767 174.900 0.077 0.000 1.441 462 G CA 0.021 45.008 45.100 -0.188 0.000 0.964 462 G HN 0.822 nan 8.290 nan 0.000 0.540 463 A N 0.972 123.882 122.820 0.150 0.000 2.356 463 A HA 0.987 5.307 4.320 -0.001 0.000 0.323 463 A C -0.362 177.410 177.584 0.313 0.000 1.119 463 A CA -0.586 51.528 52.037 0.127 0.000 0.790 463 A CB 2.033 20.957 19.000 -0.126 0.000 1.273 463 A HN 1.119 nan 8.150 nan 0.000 0.452 464 E N 1.459 121.847 120.200 0.313 0.000 2.378 464 E HA 0.397 4.746 4.350 -0.001 0.000 0.283 464 E C -1.950 174.793 176.600 0.238 0.000 0.979 464 E CA -0.758 55.824 56.400 0.303 0.000 0.795 464 E CB 1.160 31.140 29.700 0.467 0.000 1.221 464 E HN 0.573 nan 8.360 nan 0.000 0.428 465 L N 3.308 124.644 121.223 0.189 0.000 2.456 465 L HA 0.183 4.522 4.340 -0.001 0.000 0.272 465 L C -0.379 176.594 176.870 0.171 0.000 1.189 465 L CA -0.172 54.767 54.840 0.165 0.000 0.846 465 L CB 0.726 42.869 42.059 0.140 0.000 1.111 465 L HN 0.619 nan 8.230 nan 0.000 0.475 466 L N 8.217 129.529 121.223 0.147 0.000 2.456 466 L HA 0.300 4.639 4.340 -0.001 0.000 0.277 466 L C -1.913 175.044 176.870 0.146 0.000 1.124 466 L CA -1.512 53.408 54.840 0.134 0.000 0.880 466 L CB -0.219 41.904 42.059 0.106 0.000 1.192 466 L HN 0.503 nan 8.230 nan 0.000 0.463 467 P HA -0.080 nan 4.420 nan 0.000 0.148 467 P C -1.330 176.047 177.300 0.129 0.000 0.993 467 P CA 0.614 63.800 63.100 0.143 0.000 1.195 467 P CB -0.410 31.381 31.700 0.153 0.000 1.599 468 V N 1.582 121.617 119.914 0.201 0.000 2.711 468 V HA 0.334 4.454 4.120 -0.001 0.000 0.304 468 V C -0.135 176.188 176.094 0.383 0.000 1.097 468 V CA -0.728 61.691 62.300 0.198 0.000 0.906 468 V CB 1.940 33.842 31.823 0.131 0.000 1.015 468 V HN 0.343 nan 8.190 nan 0.000 0.427 469 H N 1.117 120.224 119.070 0.063 0.000 2.797 469 H HA 0.577 5.132 4.556 -0.001 0.000 0.362 469 H C -0.664 174.691 175.328 0.045 0.000 1.183 469 H CA -0.968 55.107 56.048 0.046 0.000 1.197 469 H CB 2.316 32.101 29.762 0.038 0.000 1.835 469 H HN 0.561 nan 8.280 nan 0.000 0.567 470 S N 1.969 117.740 115.700 0.119 0.000 2.488 470 S HA 0.109 4.578 4.470 -0.001 0.000 0.310 470 S C 0.008 174.637 174.600 0.048 0.000 1.093 470 S CA -0.661 57.583 58.200 0.073 0.000 1.129 470 S CB 0.266 63.477 63.200 0.020 0.000 0.989 470 S HN 0.268 nan 8.310 nan 0.000 0.479 471 K N 2.098 122.540 120.400 0.070 0.000 2.249 471 K HA 0.375 4.695 4.320 -0.001 0.000 0.280 471 K C -0.274 176.252 176.600 -0.124 0.000 1.033 471 K CA -0.070 56.179 56.287 -0.063 0.000 0.946 471 K CB 1.102 33.589 32.500 -0.021 0.000 1.005 471 K HN 0.437 nan 8.250 nan 0.000 0.469 472 S N 3.087 118.590 115.700 -0.327 0.000 2.482 472 S HA 0.634 5.103 4.470 -0.001 0.000 0.303 472 S C -0.847 173.488 174.600 -0.441 0.000 1.091 472 S CA -0.610 57.467 58.200 -0.206 0.000 1.057 472 S CB 0.572 63.717 63.200 -0.091 0.000 1.031 472 S HN 0.353 nan 8.310 nan 0.000 0.485 473 F N 0.953 120.926 119.950 0.038 0.000 2.654 473 F HA 0.555 5.081 4.527 -0.001 0.000 0.334 473 F C -0.687 175.174 175.800 0.101 0.000 1.078 473 F CA -1.077 56.960 58.000 0.062 0.000 0.986 473 F CB 0.932 39.953 39.000 0.035 0.000 1.362 473 F HN 0.497 nan 8.300 nan 0.000 0.498 474 Y N 2.259 122.685 120.300 0.210 0.000 2.331 474 Y HA 0.404 4.953 4.550 -0.001 0.000 0.334 474 Y C -0.740 175.209 175.900 0.082 0.000 0.960 474 Y CA -1.153 57.007 58.100 0.100 0.000 1.130 474 Y CB 0.996 39.489 38.460 0.055 0.000 1.164 474 Y HN 0.534 nan 8.280 nan 0.000 0.458 475 N N 3.689 122.160 118.700 -0.382 0.000 2.750 475 N HA 0.099 4.839 4.740 -0.001 0.000 0.253 475 N C -0.547 174.754 175.510 -0.348 0.000 1.408 475 N CA -0.432 52.489 53.050 -0.215 0.000 0.780 475 N CB 0.582 38.997 38.487 -0.119 0.000 1.191 475 N HN 0.627 nan 8.380 nan 0.000 0.511 476 D N 0.570 120.752 120.400 -0.363 0.000 2.384 476 D HA -0.098 4.542 4.640 -0.001 0.000 0.222 476 D C 1.102 177.364 176.300 -0.064 0.000 0.976 476 D CA 0.782 54.662 54.000 -0.201 0.000 0.915 476 D CB 0.415 41.286 40.800 0.118 0.000 0.896 476 D HN 0.415 nan 8.370 nan 0.000 0.523 477 Q N -0.074 119.703 119.800 -0.038 0.000 2.500 477 Q HA 0.041 4.380 4.340 -0.001 0.000 0.213 477 Q C 0.545 176.580 176.000 0.058 0.000 0.974 477 Q CA 0.146 55.976 55.803 0.044 0.000 0.918 477 Q CB -0.250 28.512 28.738 0.040 0.000 0.980 477 Q HN 0.188 nan 8.270 nan 0.000 0.505 478 A N 0.126 122.935 122.820 -0.019 0.000 2.440 478 A HA 0.295 4.615 4.320 -0.001 0.000 0.251 478 A C 1.220 178.825 177.584 0.034 0.000 1.089 478 A CA 0.080 52.105 52.037 -0.020 0.000 0.779 478 A CB 0.510 19.461 19.000 -0.082 0.000 1.022 478 A HN 0.136 nan 8.150 nan 0.000 0.492 479 V N 0.463 120.399 119.914 0.037 0.000 2.070 479 V HA -0.333 3.786 4.120 -0.001 0.000 0.100 479 V C 1.032 177.191 176.094 0.107 0.000 0.533 479 V CA 2.597 64.929 62.300 0.054 0.000 1.406 479 V CB -2.706 29.145 31.823 0.047 0.000 1.610 479 V HN 1.169 nan 8.190 nan 0.000 0.921 480 Y N -0.605 119.702 120.300 0.013 0.000 2.498 480 Y HA 0.314 4.863 4.550 -0.001 0.000 0.259 480 Y C 2.102 178.024 175.900 0.037 0.000 1.086 480 Y CA 1.559 59.677 58.100 0.029 0.000 1.287 480 Y CB 0.864 39.336 38.460 0.021 0.000 1.146 480 Y HN 0.186 nan 8.280 nan 0.000 0.523 481 S N -0.170 115.619 115.700 0.147 0.000 2.387 481 S HA -0.146 4.323 4.470 -0.001 0.000 0.221 481 S C 2.052 176.675 174.600 0.037 0.000 1.041 481 S CA 1.088 59.339 58.200 0.086 0.000 0.959 481 S CB -0.423 62.815 63.200 0.065 0.000 0.843 481 S HN 0.700 nan 8.310 nan 0.000 0.488 482 Q N 0.358 120.171 119.800 0.021 0.000 2.133 482 Q HA -0.206 4.133 4.340 -0.001 0.000 0.208 482 Q C 2.124 178.138 176.000 0.024 0.000 0.991 482 Q CA 1.975 57.782 55.803 0.007 0.000 0.867 482 Q CB -0.504 28.234 28.738 0.001 0.000 0.911 482 Q HN 0.527 nan 8.270 nan 0.000 0.417 483 L N 0.494 121.731 121.223 0.023 0.000 2.012 483 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 483 L C 2.191 179.171 176.870 0.184 0.000 1.073 483 L CA 1.786 56.658 54.840 0.053 0.000 0.748 483 L CB -0.211 41.796 42.059 -0.087 0.000 0.891 483 L HN 0.382 nan 8.230 nan 0.000 0.431 484 I N -1.636 118.988 120.570 0.090 0.000 2.703 484 I HA -0.096 4.073 4.170 -0.001 0.000 0.259 484 I C 2.551 178.775 176.117 0.179 0.000 1.151 484 I CA 0.360 61.763 61.300 0.172 0.000 1.470 484 I CB -0.296 37.728 38.000 0.039 0.000 1.112 484 I HN 0.221 nan 8.210 nan 0.000 0.437 485 R N 1.299 121.849 120.500 0.084 0.000 2.105 485 R HA -0.229 4.110 4.340 -0.001 0.000 0.239 485 R C 2.167 178.469 176.300 0.003 0.000 1.135 485 R CA 1.739 57.861 56.100 0.038 0.000 0.967 485 R CB -0.119 30.183 30.300 0.003 0.000 0.861 485 R HN 0.429 nan 8.270 nan 0.000 0.442 486 Q N -0.949 118.821 119.800 -0.050 0.000 2.181 486 Q HA -0.171 4.169 4.340 -0.001 0.000 0.205 486 Q C 1.717 177.468 176.000 -0.415 0.000 0.980 486 Q CA 1.680 57.326 55.803 -0.262 0.000 0.862 486 Q CB -0.020 28.517 28.738 -0.335 0.000 0.905 486 Q HN 0.375 nan 8.270 nan 0.000 0.429 487 F N -0.742 119.152 119.950 -0.094 0.000 2.335 487 F HA -0.047 4.479 4.527 -0.001 0.000 0.296 487 F C 2.448 178.211 175.800 -0.062 0.000 1.091 487 F CA 0.854 58.808 58.000 -0.077 0.000 1.399 487 F CB -0.345 38.633 39.000 -0.037 0.000 1.067 487 F HN -0.058 nan 8.300 nan 0.000 0.520 488 T N -0.352 114.280 114.554 0.131 0.000 2.708 488 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 488 T C 1.069 175.782 174.700 0.020 0.000 1.037 488 T CA 1.415 63.555 62.100 0.067 0.000 1.146 488 T CB -0.586 68.313 68.868 0.052 0.000 0.865 488 T HN 0.226 nan 8.240 nan 0.000 0.435 489 S N 1.960 117.651 115.700 -0.013 0.000 2.474 489 S HA 0.340 4.809 4.470 -0.001 0.000 0.276 489 S C 0.948 175.497 174.600 -0.085 0.000 1.227 489 S CA -0.563 57.619 58.200 -0.029 0.000 1.050 489 S CB 0.397 63.592 63.200 -0.009 0.000 0.939 489 S HN 0.318 nan 8.310 nan 0.000 0.490 490 L N 2.379 123.568 121.223 -0.056 0.000 2.642 490 L HA 0.026 4.366 4.340 -0.001 0.000 0.236 490 L C 0.476 177.270 176.870 -0.126 0.000 1.169 490 L CA 0.401 55.200 54.840 -0.069 0.000 0.851 490 L CB -1.209 40.836 42.059 -0.023 0.000 0.968 490 L HN 0.702 nan 8.230 nan 0.000 0.453 491 T N -3.184 111.266 114.554 -0.174 0.000 2.909 491 T HA 0.301 4.651 4.350 -0.001 0.000 0.299 491 T C -0.360 174.178 174.700 -0.270 0.000 1.073 491 T CA -0.580 61.409 62.100 -0.185 0.000 0.999 491 T CB 1.515 70.330 68.868 -0.087 0.000 1.098 491 T HN -0.006 nan 8.240 nan 0.000 0.477 492 H N 0.750 119.770 119.070 -0.082 0.000 2.727 492 H HA 0.295 4.850 4.556 -0.001 0.000 0.312 492 H C 1.595 176.862 175.328 -0.101 0.000 1.204 492 H CA -0.310 55.691 56.048 -0.078 0.000 1.122 492 H CB -0.635 29.080 29.762 -0.079 0.000 1.453 492 H HN 0.276 nan 8.280 nan 0.000 0.514 493 V N -0.490 119.359 119.914 -0.109 0.000 2.380 493 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 493 V C 1.498 177.334 176.094 -0.430 0.000 1.063 493 V CA 1.857 63.968 62.300 -0.315 0.000 1.055 493 V CB -0.498 30.986 31.823 -0.565 0.000 0.657 493 V HN 0.515 nan 8.190 nan 0.000 0.455 494 F N -0.381 119.533 119.950 -0.060 0.000 2.569 494 F HA 0.139 4.665 4.527 -0.001 0.000 0.295 494 F C 1.930 177.651 175.800 -0.131 0.000 1.115 494 F CA 0.856 58.801 58.000 -0.092 0.000 1.450 494 F CB -0.219 38.737 39.000 -0.074 0.000 1.107 494 F HN 0.161 nan 8.300 nan 0.000 0.563 495 N N 0.390 119.128 118.700 0.063 0.000 2.276 495 N HA 0.044 4.784 4.740 -0.001 0.000 0.212 495 N C 1.233 176.708 175.510 -0.058 0.000 1.127 495 N CA -0.011 53.042 53.050 0.006 0.000 0.834 495 N CB -0.157 38.379 38.487 0.080 0.000 1.014 495 N HN 0.007 nan 8.380 nan 0.000 0.491 496 R N -0.395 120.019 120.500 -0.143 0.000 2.338 496 R HA -0.222 4.117 4.340 -0.001 0.000 0.272 496 R C 0.048 176.561 176.300 0.355 0.000 1.180 496 R CA 1.471 57.546 56.100 -0.041 0.000 1.020 496 R CB -0.574 29.602 30.300 -0.207 0.000 0.885 496 R HN 0.394 nan 8.270 nan 0.000 0.488 497 F N 0.644 120.604 119.950 0.016 0.000 2.798 497 F HA 0.252 4.778 4.527 -0.001 0.000 0.333 497 F C -1.462 174.356 175.800 0.030 0.000 1.324 497 F CA -2.279 55.732 58.000 0.019 0.000 1.183 497 F CB 0.892 39.906 39.000 0.023 0.000 1.132 497 F HN -0.144 nan 8.300 nan 0.000 0.521 498 P HA -0.139 nan 4.420 nan 0.000 0.261 498 P C -0.045 177.318 177.300 0.106 0.000 1.277 498 P CA 1.257 64.414 63.100 0.094 0.000 0.748 498 P CB 0.154 31.861 31.700 0.012 0.000 1.062 499 E N -1.269 119.019 120.200 0.147 0.000 2.520 499 E HA 0.046 4.395 4.350 -0.001 0.000 0.201 499 E C 0.857 177.583 176.600 0.210 0.000 0.894 499 E CA -0.256 56.230 56.400 0.143 0.000 1.161 499 E CB -0.863 28.904 29.700 0.112 0.000 1.137 499 E HN 0.041 nan 8.360 nan 0.000 0.510 500 N N 2.581 121.429 118.700 0.247 0.000 2.374 500 N HA -0.107 4.632 4.740 -0.001 0.000 0.269 500 N C 0.497 176.151 175.510 0.240 0.000 1.310 500 N CA 0.245 53.480 53.050 0.308 0.000 0.877 500 N CB 0.640 39.287 38.487 0.267 0.000 1.096 500 N HN 0.090 nan 8.380 nan 0.000 0.484 501 Q N 2.841 122.801 119.800 0.267 0.000 2.368 501 Q HA -0.106 4.234 4.340 -0.001 0.000 0.210 501 Q C 1.095 177.271 176.000 0.293 0.000 0.982 501 Q CA 1.049 57.032 55.803 0.299 0.000 0.884 501 Q CB 0.170 29.150 28.738 0.402 0.000 0.933 501 Q HN 0.666 nan 8.270 nan 0.000 0.460 502 I N -0.542 120.074 120.570 0.077 0.000 3.284 502 I HA -0.146 4.024 4.170 -0.001 0.000 0.231 502 I C 1.907 178.033 176.117 0.015 0.000 1.041 502 I CA 0.482 61.760 61.300 -0.037 0.000 1.478 502 I CB -0.841 36.985 38.000 -0.290 0.000 1.340 502 I HN 0.019 nan 8.210 nan 0.000 0.449 503 L N 1.171 122.414 121.223 0.033 0.000 2.683 503 L HA -0.178 4.161 4.340 -0.001 0.000 0.236 503 L C 1.327 178.260 176.870 0.105 0.000 1.179 503 L CA 0.118 55.033 54.840 0.126 0.000 0.822 503 L CB -1.465 40.863 42.059 0.447 0.000 0.952 503 L HN 0.276 nan 8.230 nan 0.000 0.455 504 A N 0.745 123.637 122.820 0.121 0.000 2.407 504 A HA 0.084 4.403 4.320 -0.001 0.000 0.257 504 A C 0.832 178.439 177.584 0.038 0.000 1.131 504 A CA -0.084 52.011 52.037 0.096 0.000 0.803 504 A CB 0.041 19.114 19.000 0.122 0.000 1.083 504 A HN 0.357 nan 8.150 nan 0.000 0.512 505 R N 0.435 120.953 120.500 0.030 0.000 2.216 505 R HA 0.322 4.662 4.340 -0.001 0.000 0.332 505 R C -2.606 173.700 176.300 0.009 0.000 1.056 505 R CA -1.557 54.551 56.100 0.014 0.000 0.901 505 R CB 0.123 30.438 30.300 0.024 0.000 1.039 505 R HN 0.395 nan 8.270 nan 0.000 0.456 506 P HA -0.028 nan 4.420 nan 0.000 0.266 506 P C -2.493 174.787 177.300 -0.033 0.000 1.186 506 P CA -0.545 62.545 63.100 -0.017 0.000 0.767 506 P CB 0.135 31.824 31.700 -0.017 0.000 0.820 507 P HA 0.135 nan 4.420 nan 0.000 0.271 507 P C -0.753 176.520 177.300 -0.044 0.000 1.218 507 P CA -0.003 63.079 63.100 -0.030 0.000 0.780 507 P CB 0.447 32.133 31.700 -0.023 0.000 0.901 508 A N 4.884 127.677 122.820 -0.045 0.000 2.409 508 A HA 0.476 4.795 4.320 -0.001 0.000 0.262 508 A C -2.080 175.467 177.584 -0.063 0.000 1.113 508 A CA -1.337 50.660 52.037 -0.066 0.000 0.790 508 A CB -0.590 18.369 19.000 -0.068 0.000 1.046 508 A HN 0.407 nan 8.150 nan 0.000 0.496 509 P HA 0.249 nan 4.420 nan 0.000 0.282 509 P C -0.107 177.124 177.300 -0.116 0.000 1.249 509 P CA -0.117 62.937 63.100 -0.077 0.000 0.806 509 P CB 0.950 32.605 31.700 -0.074 0.000 0.984 510 T N -0.282 114.182 114.554 -0.151 0.000 2.919 510 T HA 0.353 4.702 4.350 -0.001 0.000 0.302 510 T C 0.522 175.112 174.700 -0.184 0.000 1.031 510 T CA -0.306 61.621 62.100 -0.289 0.000 1.127 510 T CB -0.482 68.163 68.868 -0.372 0.000 0.952 510 T HN 0.327 nan 8.240 nan 0.000 0.540 511 I N 0.975 121.442 120.570 -0.172 0.000 6.568 511 I HA -0.158 4.011 4.170 -0.001 0.000 0.126 511 I C 0.765 176.887 176.117 0.008 0.000 1.827 511 I CA 0.580 61.876 61.300 -0.007 0.000 2.037 511 I CB -2.206 35.810 38.000 0.028 0.000 3.509 511 I HN 1.126 nan 8.210 nan 0.000 0.169 512 T N 0.799 115.382 114.554 0.049 0.000 2.918 512 T HA 0.857 5.206 4.350 -0.001 0.000 0.283 512 T C 0.336 175.117 174.700 0.136 0.000 1.001 512 T CA -0.607 61.522 62.100 0.047 0.000 1.041 512 T CB 1.889 70.764 68.868 0.012 0.000 1.028 512 T HN 0.423 nan 8.240 nan 0.000 0.511 513 T N 0.894 115.503 114.554 0.092 0.000 2.912 513 T HA 0.674 5.023 4.350 -0.001 0.000 0.288 513 T C -0.853 173.931 174.700 0.139 0.000 1.030 513 T CA -0.702 61.471 62.100 0.121 0.000 1.020 513 T CB 1.617 70.513 68.868 0.047 0.000 1.056 513 T HN 0.614 nan 8.240 nan 0.000 0.480 514 V N 2.182 122.211 119.914 0.193 0.000 2.711 514 V HA 0.419 4.538 4.120 -0.001 0.000 0.304 514 V C 0.071 176.288 176.094 0.205 0.000 1.097 514 V CA -1.167 61.252 62.300 0.198 0.000 0.906 514 V CB 2.181 34.123 31.823 0.199 0.000 1.015 514 V HN 1.118 nan 8.190 nan 0.000 0.427 515 S N 3.322 119.164 115.700 0.237 0.000 2.549 515 S HA 0.445 4.914 4.470 -0.001 0.000 0.283 515 S C -0.369 174.361 174.600 0.216 0.000 1.320 515 S CA -0.152 58.178 58.200 0.217 0.000 1.058 515 S CB 1.040 64.366 63.200 0.210 0.000 0.882 515 S HN 0.883 nan 8.310 nan 0.000 0.498 516 E N 2.318 122.615 120.200 0.162 0.000 2.275 516 E HA 0.238 4.587 4.350 -0.001 0.000 0.270 516 E C -1.085 175.571 176.600 0.094 0.000 0.882 516 E CA -0.711 55.754 56.400 0.109 0.000 0.758 516 E CB 1.071 30.837 29.700 0.110 0.000 1.195 516 E HN 0.764 nan 8.360 nan 0.000 0.419 517 N N 2.313 121.061 118.700 0.080 0.000 2.529 517 N HA 0.277 5.016 4.740 -0.001 0.000 0.278 517 N C -1.280 174.297 175.510 0.112 0.000 1.146 517 N CA -0.001 53.105 53.050 0.094 0.000 0.980 517 N CB 1.896 40.431 38.487 0.081 0.000 1.124 517 N HN 0.253 nan 8.380 nan 0.000 0.458 518 V N 4.247 124.219 119.914 0.097 0.000 2.808 518 V HA 0.436 4.556 4.120 -0.001 0.000 0.308 518 V C -2.371 173.781 176.094 0.096 0.000 1.099 518 V CA -1.901 60.421 62.300 0.036 0.000 0.920 518 V CB 2.561 34.274 31.823 -0.183 0.000 1.014 518 V HN 0.545 nan 8.190 nan 0.000 0.425 519 P HA 0.291 nan 4.420 nan 0.000 0.268 519 P C -0.959 176.344 177.300 0.005 0.000 1.205 519 P CA -0.091 62.962 63.100 -0.078 0.000 0.771 519 P CB 1.320 32.828 31.700 -0.321 0.000 0.858 520 A N 4.602 127.470 122.820 0.079 0.000 2.323 520 A HA 0.417 4.736 4.320 -0.001 0.000 0.305 520 A C 0.042 177.679 177.584 0.089 0.000 1.275 520 A CA -0.751 51.337 52.037 0.085 0.000 0.804 520 A CB 0.168 19.249 19.000 0.135 0.000 1.152 520 A HN 0.525 nan 8.150 nan 0.000 0.487 521 L N 3.296 124.546 121.223 0.045 0.000 2.387 521 L HA 0.185 4.524 4.340 -0.001 0.000 0.267 521 L C 1.017 177.891 176.870 0.007 0.000 1.197 521 L CA -0.052 54.805 54.840 0.027 0.000 1.070 521 L CB 0.230 42.293 42.059 0.007 0.000 1.349 521 L HN 0.796 nan 8.230 nan 0.000 0.422 522 T N 0.730 115.289 114.554 0.007 0.000 2.824 522 T HA 0.183 4.532 4.350 -0.001 0.000 0.277 522 T C -0.605 173.977 174.700 -0.196 0.000 0.975 522 T CA -0.414 61.636 62.100 -0.083 0.000 0.966 522 T CB 1.125 69.955 68.868 -0.062 0.000 1.054 522 T HN 0.510 nan 8.240 nan 0.000 0.533 523 D N 0.817 121.011 120.400 -0.344 0.000 2.613 523 D HA 0.179 4.818 4.640 -0.001 0.000 0.230 523 D C -0.840 175.206 176.300 -0.422 0.000 1.365 523 D CA -0.411 53.401 54.000 -0.313 0.000 0.976 523 D CB 0.681 41.393 40.800 -0.148 0.000 1.415 523 D HN 0.600 nan 8.370 nan 0.000 0.589 524 H N 1.057 120.067 119.070 -0.100 0.000 2.505 524 H HA 0.504 5.059 4.556 -0.001 0.000 0.358 524 H C 0.964 176.249 175.328 -0.072 0.000 1.304 524 H CA -0.339 55.655 56.048 -0.091 0.000 1.393 524 H CB 1.088 30.762 29.762 -0.148 0.000 1.591 524 H HN 0.439 nan 8.280 nan 0.000 0.595 525 G N -0.351 108.488 108.800 0.065 0.000 2.535 525 G HA2 0.213 4.172 3.960 -0.001 0.000 0.282 525 G HA3 0.213 4.172 3.960 -0.001 0.000 0.282 525 G C -0.321 174.586 174.900 0.012 0.000 1.350 525 G CA -0.504 44.608 45.100 0.020 0.000 1.039 525 G HN 0.623 nan 8.290 nan 0.000 0.509 526 T N -0.939 113.618 114.554 0.005 0.000 2.901 526 T HA 0.519 4.868 4.350 -0.001 0.000 0.301 526 T C 0.019 174.722 174.700 0.005 0.000 1.012 526 T CA -0.195 61.908 62.100 0.005 0.000 1.135 526 T CB 0.659 69.533 68.868 0.009 0.000 0.936 526 T HN 0.283 nan 8.240 nan 0.000 0.539 527 L N 3.450 124.673 121.223 0.000 0.000 2.354 527 L HA 0.527 4.866 4.340 -0.001 0.000 0.264 527 L C -2.485 174.393 176.870 0.012 0.000 1.008 527 L CA -3.051 51.787 54.840 -0.004 0.000 0.819 527 L CB 2.461 44.501 42.059 -0.032 0.000 1.339 527 L HN 0.403 nan 8.230 nan 0.000 0.420 528 P HA 0.231 nan 4.420 nan 0.000 0.269 528 P C -1.031 176.293 177.300 0.039 0.000 1.209 528 P CA 0.036 63.159 63.100 0.039 0.000 0.776 528 P CB 0.608 32.319 31.700 0.019 0.000 0.876 529 L N 2.092 123.363 121.223 0.081 0.000 2.286 529 L HA 0.559 4.898 4.340 -0.001 0.000 0.265 529 L C 0.814 177.719 176.870 0.060 0.000 1.012 529 L CA -1.153 53.715 54.840 0.048 0.000 0.818 529 L CB 1.430 43.514 42.059 0.043 0.000 1.337 529 L HN 0.207 nan 8.230 nan 0.000 0.438 530 R N 0.464 120.972 120.500 0.012 0.000 2.459 530 R HA 0.209 4.549 4.340 -0.001 0.000 0.281 530 R C -0.099 176.198 176.300 -0.004 0.000 1.050 530 R CA -0.601 55.510 56.100 0.018 0.000 1.055 530 R CB 0.588 30.883 30.300 -0.009 0.000 1.045 530 R HN 0.493 nan 8.270 nan 0.000 0.495 531 N N -0.098 118.616 118.700 0.024 0.000 2.515 531 N HA -0.065 4.674 4.740 -0.001 0.000 0.191 531 N C -0.652 174.812 175.510 -0.075 0.000 1.182 531 N CA 0.287 53.322 53.050 -0.026 0.000 0.879 531 N CB 0.385 38.910 38.487 0.062 0.000 0.984 531 N HN 0.448 nan 8.380 nan 0.000 0.453 532 S N -0.244 115.421 115.700 -0.058 0.000 2.620 532 S HA 0.418 4.888 4.470 -0.001 0.000 0.244 532 S C -0.570 173.994 174.600 -0.060 0.000 1.192 532 S CA -0.842 57.323 58.200 -0.057 0.000 1.148 532 S CB 0.181 63.363 63.200 -0.030 0.000 1.106 532 S HN 0.035 nan 8.310 nan 0.000 0.474 533 I N 3.160 123.682 120.570 -0.080 0.000 2.337 533 I HA 0.390 4.559 4.170 -0.001 0.000 0.291 533 I C 1.296 177.377 176.117 -0.059 0.000 1.046 533 I CA -0.393 60.860 61.300 -0.078 0.000 1.324 533 I CB 0.726 38.663 38.000 -0.105 0.000 1.409 533 I HN 0.843 nan 8.210 nan 0.000 0.494 534 G N 3.929 112.697 108.800 -0.053 0.000 2.554 534 G HA2 0.177 4.137 3.960 -0.001 0.000 0.238 534 G HA3 0.177 4.137 3.960 -0.001 0.000 0.238 534 G C 1.092 175.968 174.900 -0.040 0.000 1.259 534 G CA -0.000 45.075 45.100 -0.041 0.000 0.843 534 G HN 0.884 nan 8.290 nan 0.000 0.582 535 G N -0.332 108.452 108.800 -0.027 0.000 2.442 535 G HA2 0.079 4.038 3.960 -0.001 0.000 0.219 535 G HA3 0.079 4.038 3.960 -0.001 0.000 0.219 535 G C 0.801 175.687 174.900 -0.024 0.000 1.141 535 G CA 1.489 46.575 45.100 -0.022 0.000 0.763 535 G HN 1.429 nan 8.290 nan 0.000 0.554 536 V N -2.247 117.652 119.914 -0.024 0.000 2.409 536 V HA 0.662 4.781 4.120 -0.001 0.000 0.291 536 V C -1.036 175.028 176.094 -0.050 0.000 1.020 536 V CA -1.275 61.011 62.300 -0.024 0.000 0.848 536 V CB 1.770 33.588 31.823 -0.008 0.000 0.990 536 V HN 0.035 nan 8.190 nan 0.000 0.430 537 Q N 3.118 122.877 119.800 -0.068 0.000 2.257 537 Q HA 0.563 4.903 4.340 -0.001 0.000 0.262 537 Q C -0.700 175.206 176.000 -0.156 0.000 0.997 537 Q CA -0.579 55.157 55.803 -0.112 0.000 0.873 537 Q CB 2.794 31.462 28.738 -0.115 0.000 1.312 537 Q HN 0.931 nan 8.270 nan 0.000 0.450 538 R N 0.659 121.035 120.500 -0.206 0.000 2.387 538 R HA 0.547 4.886 4.340 -0.001 0.000 0.314 538 R C -1.192 174.902 176.300 -0.343 0.000 0.958 538 R CA -0.347 55.595 56.100 -0.262 0.000 0.846 538 R CB 0.949 31.110 30.300 -0.231 0.000 1.147 538 R HN 0.334 nan 8.270 nan 0.000 0.447 539 V N 3.441 123.049 119.914 -0.509 0.000 2.547 539 V HA 0.525 4.644 4.120 -0.001 0.000 0.299 539 V C -0.335 175.578 176.094 -0.301 0.000 1.040 539 V CA -0.409 61.613 62.300 -0.463 0.000 0.913 539 V CB 2.075 33.425 31.823 -0.789 0.000 0.992 539 V HN 0.857 nan 8.190 nan 0.000 0.449 540 T N 5.428 119.935 114.554 -0.079 0.000 3.293 540 T HA 0.504 4.853 4.350 -0.001 0.000 0.320 540 T C -0.726 173.969 174.700 -0.009 0.000 0.995 540 T CA -0.187 61.920 62.100 0.011 0.000 1.041 540 T CB 0.701 69.644 68.868 0.124 0.000 1.058 540 T HN 0.386 nan 8.240 nan 0.000 0.453 541 I N 3.620 124.128 120.570 -0.103 0.000 2.321 541 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 541 I C 0.515 176.564 176.117 -0.113 0.000 0.998 541 I CA -0.434 60.707 61.300 -0.265 0.000 1.227 541 I CB 1.616 39.334 38.000 -0.471 0.000 1.368 541 I HN 0.507 nan 8.210 nan 0.000 0.466 542 T N 3.686 118.194 114.554 -0.076 0.000 2.940 542 T HA 0.375 4.724 4.350 -0.001 0.000 0.288 542 T C -0.546 174.108 174.700 -0.076 0.000 1.045 542 T CA -0.746 61.323 62.100 -0.052 0.000 1.018 542 T CB 1.987 70.826 68.868 -0.050 0.000 1.151 542 T HN 0.661 nan 8.240 nan 0.000 0.529 543 D N -0.599 119.753 120.400 -0.080 0.000 2.506 543 D HA 0.500 5.139 4.640 -0.001 0.000 0.254 543 D C 1.479 177.633 176.300 -0.243 0.000 1.089 543 D CA -0.548 53.403 54.000 -0.083 0.000 1.050 543 D CB 1.120 41.950 40.800 0.049 0.000 1.221 543 D HN 0.503 nan 8.370 nan 0.000 0.589 544 A N 0.475 123.187 122.820 -0.181 0.000 1.915 544 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 544 A C 2.056 179.531 177.584 -0.183 0.000 1.198 544 A CA 1.777 53.699 52.037 -0.191 0.000 0.647 544 A CB -0.707 18.261 19.000 -0.053 0.000 0.825 544 A HN 0.643 nan 8.150 nan 0.000 0.456 545 R N -1.893 118.533 120.500 -0.123 0.000 2.310 545 R HA 0.120 4.459 4.340 -0.001 0.000 0.202 545 R C -0.415 175.842 176.300 -0.072 0.000 0.933 545 R CA -0.060 55.996 56.100 -0.072 0.000 1.054 545 R CB 0.226 30.497 30.300 -0.048 0.000 0.985 545 R HN 0.299 nan 8.270 nan 0.000 0.489 546 R N 1.165 121.592 120.500 -0.122 0.000 2.598 546 R HA -0.127 4.213 4.340 -0.001 0.000 0.323 546 R C -1.048 175.229 176.300 -0.039 0.000 0.993 546 R CA 0.694 56.736 56.100 -0.098 0.000 0.724 546 R CB -1.699 28.557 30.300 -0.074 0.000 2.060 546 R HN 0.629 nan 8.270 nan 0.000 0.470 547 R N -2.067 118.424 120.500 -0.014 0.000 2.644 547 R HA 0.291 4.630 4.340 -0.001 0.000 0.257 547 R C -0.214 176.095 176.300 0.015 0.000 1.082 547 R CA -0.517 55.592 56.100 0.015 0.000 0.927 547 R CB 0.593 30.935 30.300 0.070 0.000 1.258 547 R HN 0.253 nan 8.270 nan 0.000 0.459 548 T N -1.011 113.529 114.554 -0.023 0.000 2.854 548 T HA -0.006 4.344 4.350 -0.001 0.000 0.336 548 T C 0.299 174.924 174.700 -0.124 0.000 1.095 548 T CA -0.230 61.837 62.100 -0.054 0.000 1.118 548 T CB 0.673 69.502 68.868 -0.066 0.000 1.025 548 T HN 0.707 nan 8.240 nan 0.000 0.549 549 C N 5.692 124.911 119.300 -0.133 0.000 2.291 549 C HA 0.553 5.012 4.460 -0.001 0.000 0.322 549 C C -1.277 173.551 174.990 -0.271 0.000 1.205 549 C CA -1.853 57.035 59.018 -0.217 0.000 1.495 549 C CB 0.148 27.907 27.740 0.032 0.000 2.127 549 C HN 0.807 nan 8.230 nan 0.000 0.452 550 P HA -0.143 nan 4.420 nan 0.000 0.218 550 P C 0.199 177.192 177.300 -0.511 0.000 1.146 550 P CA 1.564 64.344 63.100 -0.534 0.000 0.820 550 P CB -0.109 31.136 31.700 -0.759 0.000 0.778 551 Y N -1.500 118.703 120.300 -0.160 0.000 2.471 551 Y HA 0.106 4.655 4.550 -0.001 0.000 0.321 551 Y C 0.675 176.560 175.900 -0.025 0.000 1.195 551 Y CA -0.376 57.687 58.100 -0.063 0.000 1.272 551 Y CB -0.596 37.861 38.460 -0.005 0.000 1.097 551 Y HN -0.256 nan 8.280 nan 0.000 0.507 552 V N 0.650 120.588 119.914 0.040 0.000 2.383 552 V HA -0.016 4.104 4.120 -0.001 0.000 0.275 552 V C 0.450 176.624 176.094 0.134 0.000 1.036 552 V CA -0.615 61.732 62.300 0.078 0.000 0.889 552 V CB 0.771 32.624 31.823 0.049 0.000 0.985 552 V HN 0.330 nan 8.190 nan 0.000 0.459 553 Y N 4.765 125.094 120.300 0.048 0.000 2.479 553 Y HA 0.429 4.978 4.550 -0.001 0.000 0.283 553 Y C 0.700 176.761 175.900 0.269 0.000 1.109 553 Y CA 0.343 58.522 58.100 0.132 0.000 1.239 553 Y CB 0.461 38.914 38.460 -0.010 0.000 1.108 553 Y HN 0.510 nan 8.280 nan 0.000 0.548 554 K N 1.271 121.543 120.400 -0.214 0.000 2.535 554 K HA 0.703 5.023 4.320 -0.001 0.000 0.251 554 K C -1.984 174.558 176.600 -0.096 0.000 0.942 554 K CA -0.340 55.715 56.287 -0.387 0.000 0.798 554 K CB 1.672 33.890 32.500 -0.470 0.000 1.267 554 K HN 0.166 nan 8.250 nan 0.000 0.434 555 A N 3.523 126.275 122.820 -0.112 0.000 2.455 555 A HA 0.847 5.166 4.320 -0.001 0.000 0.300 555 A C -1.833 175.875 177.584 0.208 0.000 1.040 555 A CA -0.610 51.523 52.037 0.161 0.000 0.697 555 A CB 0.709 19.835 19.000 0.210 0.000 1.265 555 A HN 0.960 nan 8.150 nan 0.000 0.407 556 L N -0.787 120.620 121.223 0.307 0.000 2.672 556 L HA 0.964 5.303 4.340 -0.001 0.000 0.256 556 L C -0.368 176.597 176.870 0.158 0.000 0.946 556 L CA 0.005 54.982 54.840 0.229 0.000 0.889 556 L CB 1.167 43.288 42.059 0.103 0.000 1.441 556 L HN 1.353 nan 8.230 nan 0.000 0.418 557 G N 1.155 110.011 108.800 0.094 0.000 2.672 557 G HA2 0.819 4.779 3.960 -0.001 0.000 0.292 557 G HA3 0.819 4.779 3.960 -0.001 0.000 0.292 557 G C -1.623 173.284 174.900 0.012 0.000 1.375 557 G CA -0.854 44.234 45.100 -0.020 0.000 0.890 557 G HN 0.721 nan 8.290 nan 0.000 0.476 558 I N 0.802 121.355 120.570 -0.029 0.000 2.436 558 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 558 I C -0.572 175.468 176.117 -0.128 0.000 1.010 558 I CA -0.975 60.290 61.300 -0.058 0.000 1.098 558 I CB 2.189 40.184 38.000 -0.008 0.000 1.266 558 I HN 0.065 nan 8.210 nan 0.000 0.434 559 V N 4.583 124.386 119.914 -0.185 0.000 2.555 559 V HA 0.442 4.562 4.120 -0.001 0.000 0.302 559 V C -0.187 175.803 176.094 -0.174 0.000 1.038 559 V CA -0.505 61.702 62.300 -0.156 0.000 0.887 559 V CB 1.956 33.694 31.823 -0.141 0.000 0.991 559 V HN 0.806 nan 8.190 nan 0.000 0.434 560 S N 5.805 121.440 115.700 -0.109 0.000 2.542 560 S HA 0.433 4.902 4.470 -0.001 0.000 0.245 560 S C -2.581 172.013 174.600 -0.012 0.000 1.325 560 S CA -1.218 56.934 58.200 -0.081 0.000 1.176 560 S CB 1.083 64.246 63.200 -0.062 0.000 1.045 560 S HN 0.636 nan 8.310 nan 0.000 0.481 561 P HA 0.328 nan 4.420 nan 0.000 0.272 561 P C -0.515 176.952 177.300 0.279 0.000 1.230 561 P CA -0.361 62.814 63.100 0.125 0.000 0.788 561 P CB 0.601 32.309 31.700 0.014 0.000 0.949 562 R N -0.604 120.156 120.500 0.432 0.000 2.687 562 R HA 0.422 4.761 4.340 -0.001 0.000 0.265 562 R C -1.293 175.017 176.300 0.018 0.000 1.048 562 R CA -1.003 55.271 56.100 0.290 0.000 0.884 562 R CB 0.042 30.407 30.300 0.109 0.000 1.258 562 R HN 0.089 nan 8.270 nan 0.000 0.469 563 V N 2.648 122.302 119.914 -0.433 0.000 2.999 563 V HA 0.036 4.155 4.120 -0.001 0.000 0.307 563 V C 1.064 176.975 176.094 -0.305 0.000 1.084 563 V CA 0.320 62.214 62.300 -0.676 0.000 1.155 563 V CB 0.672 32.097 31.823 -0.662 0.000 0.975 563 V HN 0.720 nan 8.190 nan 0.000 0.490 564 L N 1.781 122.843 121.223 -0.268 0.000 3.017 564 L HA 0.311 4.650 4.340 -0.001 0.000 0.265 564 L C 0.473 177.290 176.870 -0.089 0.000 1.128 564 L CA 0.628 55.398 54.840 -0.118 0.000 0.984 564 L CB 0.930 42.965 42.059 -0.040 0.000 1.464 564 L HN 0.921 nan 8.230 nan 0.000 0.556 565 S N -1.071 114.560 115.700 -0.116 0.000 2.690 565 S HA 0.375 4.844 4.470 -0.001 0.000 0.264 565 S C -0.954 173.576 174.600 -0.116 0.000 1.040 565 S CA -0.416 57.742 58.200 -0.071 0.000 0.869 565 S CB 0.968 64.180 63.200 0.020 0.000 1.132 565 S HN 0.052 nan 8.310 nan 0.000 0.474 566 S N 0.030 115.670 115.700 -0.100 0.000 2.677 566 S HA 0.846 5.315 4.470 -0.001 0.000 0.304 566 S C -0.306 174.201 174.600 -0.155 0.000 1.108 566 S CA -1.215 56.888 58.200 -0.162 0.000 0.944 566 S CB 1.354 64.475 63.200 -0.132 0.000 1.127 566 S HN 0.911 nan 8.310 nan 0.000 0.511 567 R N 0.000 120.375 120.500 -0.208 0.000 2.786 567 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 567 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 567 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 567 R HN 0.000 nan 8.270 nan 0.000 0.535