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_E 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 1.004 119.662 118.700 -0.071 0.000 2.550 53 N HA 0.023 4.763 4.740 -0.001 0.000 0.277 53 N C -0.813 174.855 175.510 0.263 0.000 1.595 53 N CA 0.126 53.208 53.050 0.053 0.000 0.888 53 N CB 0.696 39.132 38.487 -0.085 0.000 1.424 53 N HN 0.200 nan 8.380 nan 0.000 0.501 54 S N 0.623 116.459 115.700 0.227 0.000 2.625 54 S HA 0.651 5.120 4.470 -0.001 0.000 0.258 54 S C 0.377 175.172 174.600 0.324 0.000 1.256 54 S CA -0.314 58.087 58.200 0.337 0.000 0.983 54 S CB 0.861 64.212 63.200 0.251 0.000 1.032 54 S HN 0.309 nan 8.310 nan 0.000 0.572 55 I N 0.588 121.292 120.570 0.222 0.000 2.606 55 I HA 0.273 4.442 4.170 -0.001 0.000 0.275 55 I C -0.696 175.447 176.117 0.044 0.000 1.220 55 I CA -0.264 61.039 61.300 0.004 0.000 1.098 55 I CB 1.431 39.401 38.000 -0.049 0.000 1.321 55 I HN 0.541 nan 8.210 nan 0.000 0.468 56 R N 3.839 124.359 120.500 0.033 0.000 2.598 56 R HA 0.665 5.004 4.340 -0.001 0.000 0.279 56 R C -1.485 174.874 176.300 0.099 0.000 0.984 56 R CA -0.726 55.412 56.100 0.062 0.000 0.999 56 R CB 2.314 32.644 30.300 0.051 0.000 1.114 56 R HN 0.391 nan 8.270 nan 0.000 0.493 57 Y N 1.077 121.350 120.300 -0.046 0.000 2.470 57 Y HA 0.188 4.737 4.550 -0.001 0.000 0.341 57 Y C 0.780 176.651 175.900 -0.049 0.000 1.021 57 Y CA -0.328 57.736 58.100 -0.060 0.000 1.025 57 Y CB 1.578 40.000 38.460 -0.063 0.000 1.266 57 Y HN 0.836 nan 8.280 nan 0.000 0.448 58 S N 3.161 118.333 115.700 -0.880 0.000 4.116 58 S HA -0.379 4.090 4.470 -0.001 0.000 0.538 58 S C 0.418 174.793 174.600 -0.375 0.000 0.935 58 S CA 2.277 60.039 58.200 -0.729 0.000 3.405 58 S CB -1.124 61.423 63.200 -1.089 0.000 2.341 58 S HN 0.892 nan 8.310 nan 0.000 0.475 59 E N 1.012 121.023 120.200 -0.315 0.000 2.795 59 E HA 0.614 4.963 4.350 -0.001 0.000 0.226 59 E C -1.145 175.433 176.600 -0.037 0.000 1.088 59 E CA -0.245 56.085 56.400 -0.118 0.000 0.812 59 E CB 0.130 29.791 29.700 -0.067 0.000 1.328 59 E HN 0.465 nan 8.360 nan 0.000 0.410 60 L N 1.102 122.328 121.223 0.005 0.000 2.479 60 L HA 0.637 4.977 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 53.657 54.840 0.066 0.000 0.842 60 L CB 1.872 44.037 42.059 0.177 0.000 1.444 60 L HN 0.399 nan 8.230 nan 0.000 0.409 61 A N 1.782 124.611 122.820 0.015 0.000 2.561 61 A HA 0.376 4.695 4.320 -0.001 0.000 0.234 61 A C -2.381 175.177 177.584 -0.043 0.000 1.055 61 A CA -0.375 51.649 52.037 -0.023 0.000 0.756 61 A CB -0.797 18.172 19.000 -0.052 0.000 0.986 61 A HN 0.368 nan 8.150 nan 0.000 0.505 62 P HA 0.397 nan 4.420 nan 0.000 0.275 62 P C -0.764 176.352 177.300 -0.306 0.000 1.228 62 P CA -0.019 63.055 63.100 -0.044 0.000 0.786 62 P CB 0.587 32.368 31.700 0.135 0.000 0.927 63 L N 2.669 123.777 121.223 -0.190 0.000 2.330 63 L HA 0.572 4.912 4.340 -0.001 0.000 0.271 63 L C -0.232 176.640 176.870 0.003 0.000 1.013 63 L CA -0.686 53.991 54.840 -0.273 0.000 0.816 63 L CB 1.041 43.044 42.059 -0.092 0.000 1.287 63 L HN 0.323 nan 8.230 nan 0.000 0.435 64 F N -0.097 119.891 119.950 0.063 0.000 2.563 64 F HA 0.357 4.884 4.527 -0.001 0.000 0.316 64 F C 0.390 176.258 175.800 0.113 0.000 1.076 64 F CA -0.848 57.211 58.000 0.098 0.000 0.921 64 F CB 1.950 40.993 39.000 0.073 0.000 1.209 64 F HN 0.568 nan 8.300 nan 0.000 0.462 65 D N -0.355 120.281 120.400 0.393 0.000 2.332 65 D HA -0.219 4.421 4.640 -0.001 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 -0.681 40.221 40.800 0.169 0.000 1.354 65 D HN 0.669 nan 8.370 nan 0.000 0.481 66 T N -2.447 112.246 114.554 0.232 0.000 2.737 66 T HA 0.454 4.803 4.350 -0.001 0.000 0.312 66 T C -1.296 173.442 174.700 0.064 0.000 1.857 66 T CA 0.671 62.870 62.100 0.165 0.000 0.999 66 T CB 1.531 70.470 68.868 0.117 0.000 1.854 66 T HN 0.354 nan 8.240 nan 0.000 0.513 67 T N 0.541 115.098 114.554 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 0.984 121.363 120.500 -0.201 0.000 2.564 68 R HA 0.623 4.962 4.340 -0.001 0.000 0.284 68 R C -1.094 174.906 176.300 -0.500 0.000 1.031 68 R CA -0.807 55.059 56.100 -0.391 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 -0.035 119.606 119.914 -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 -0.365 0.000 1.035 69 V CA -0.821 61.290 62.300 -0.315 0.000 0.896 69 V CB 1.168 32.873 31.823 -0.196 0.000 0.986 69 V HN 0.591 nan 8.190 nan 0.000 0.447 70 Y N 3.986 124.249 120.300 -0.061 0.000 2.335 70 Y HA 0.679 5.228 4.550 -0.001 0.000 0.338 70 Y C -0.004 175.881 175.900 -0.025 0.000 0.977 70 Y CA -0.830 57.245 58.100 -0.041 0.000 1.114 70 Y CB 1.917 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 5.188 126.494 121.223 0.138 0.000 2.262 71 L HA 0.662 5.001 4.340 -0.001 0.000 0.288 71 L C -0.686 176.288 176.870 0.174 0.000 1.035 71 L CA -0.781 54.125 54.840 0.109 0.000 0.820 71 L CB 1.050 43.138 42.059 0.048 0.000 1.204 71 L HN 0.450 nan 8.230 nan 0.000 0.424 72 V N 3.034 123.062 119.914 0.190 0.000 2.851 72 V HA 0.280 4.399 4.120 -0.001 0.000 0.307 72 V C -0.117 176.076 176.094 0.164 0.000 1.129 72 V CA -0.547 61.846 62.300 0.155 0.000 0.932 72 V CB 2.171 34.025 31.823 0.051 0.000 1.024 72 V HN 0.803 nan 8.190 nan 0.000 0.426 73 D N 3.668 124.055 120.400 -0.022 0.000 2.103 73 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 73 D C 1.304 177.498 176.300 -0.177 0.000 0.978 73 D CA 1.829 55.651 54.000 -0.295 0.000 0.829 73 D CB -0.510 39.676 40.800 -1.024 0.000 0.981 73 D HN 0.743 nan 8.370 nan 0.000 0.464 74 N N 0.865 119.454 118.700 -0.184 0.000 2.089 74 N HA -0.180 4.560 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 1.094 54.081 53.050 -0.105 0.000 0.880 74 N CB -0.390 38.039 38.487 -0.096 0.000 1.042 74 N HN 0.181 nan 8.380 nan 0.000 0.446 75 K N 1.293 121.680 120.400 -0.022 0.000 2.490 75 K HA -0.148 4.171 4.320 -0.001 0.000 0.264 75 K C 0.766 177.374 176.600 0.012 0.000 1.027 75 K CA -0.067 56.220 56.287 -0.000 0.000 1.139 75 K CB 0.216 32.728 32.500 0.020 0.000 0.792 75 K HN 0.212 nan 8.250 nan 0.000 0.479 76 S N 1.978 117.685 115.700 0.011 0.000 2.368 76 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 76 S C 2.181 176.799 174.600 0.030 0.000 1.030 76 S CA 1.921 60.133 58.200 0.020 0.000 0.999 76 S CB -0.289 62.920 63.200 0.015 0.000 0.844 76 S HN 0.878 nan 8.310 nan 0.000 0.459 77 T N 2.384 116.956 114.554 0.030 0.000 2.643 77 T HA -0.213 4.136 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 1.626 63.748 62.100 0.035 0.000 1.155 77 T CB -0.980 67.910 68.868 0.037 0.000 0.863 77 T HN 0.535 nan 8.240 nan 0.000 0.420 78 D N 1.718 122.149 120.400 0.053 0.000 2.144 78 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 78 D C 2.199 178.549 176.300 0.083 0.000 0.984 78 D CA 0.957 54.998 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 1.550 121.511 119.914 0.077 0.000 2.287 79 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 79 V C 2.887 179.051 176.094 0.116 0.000 1.053 79 V CA 2.089 64.444 62.300 0.092 0.000 1.027 79 V CB -1.131 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 2.442 180.058 177.584 0.053 0.000 1.206 80 A CA 3.173 55.256 52.037 0.076 0.000 0.630 80 A CB -1.057 17.968 19.000 0.043 0.000 0.839 80 A HN 0.681 nan 8.150 nan 0.000 0.447 81 S N 0.253 115.975 115.700 0.035 0.000 2.365 81 S HA 0.023 4.492 4.470 -0.001 0.000 0.194 81 S C 1.731 176.355 174.600 0.041 0.000 1.093 81 S CA 0.923 59.130 58.200 0.011 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 2.323 123.583 121.223 0.062 0.000 2.158 82 L HA -0.224 4.115 4.340 -0.001 0.000 0.249 82 L C 1.070 178.017 176.870 0.128 0.000 1.097 82 L CA 1.586 56.478 54.840 0.085 0.000 0.844 82 L CB -1.613 40.502 42.059 0.093 0.000 0.940 82 L HN 0.498 nan 8.230 nan 0.000 0.436 83 N N -0.919 117.876 118.700 0.158 0.000 2.381 83 N HA -0.004 4.736 4.740 -0.001 0.000 0.241 83 N C 0.044 175.702 175.510 0.248 0.000 1.279 83 N CA 0.459 53.621 53.050 0.187 0.000 0.896 83 N CB 1.329 39.931 38.487 0.191 0.000 1.118 83 N HN 0.496 nan 8.380 nan 0.000 0.438 84 Y N -0.414 119.912 120.300 0.045 0.000 2.980 84 Y HA -0.021 4.528 4.550 -0.001 0.000 0.142 84 Y C 0.600 176.507 175.900 0.013 0.000 0.999 84 Y CA 0.085 58.199 58.100 0.024 0.000 1.833 84 Y CB -0.091 38.382 38.460 0.021 0.000 1.290 84 Y HN 0.466 nan 8.280 nan 0.000 0.258 85 Q N 1.998 121.873 119.800 0.124 0.000 2.373 85 Q HA 0.167 4.507 4.340 -0.001 0.000 0.206 85 Q C -0.303 175.699 176.000 0.003 0.000 0.942 85 Q CA 0.169 55.977 55.803 0.010 0.000 0.953 85 Q CB 0.042 28.839 28.738 0.098 0.000 1.022 85 Q HN 0.308 nan 8.270 nan 0.000 0.502 86 N N 1.300 120.019 118.700 0.032 0.000 2.604 86 N HA 0.284 5.024 4.740 -0.001 0.000 0.297 86 N C -0.633 174.877 175.510 0.000 0.000 1.266 86 N CA -0.183 52.897 53.050 0.050 0.000 0.961 86 N CB 1.094 39.662 38.487 0.135 0.000 1.166 86 N HN 0.067 nan 8.380 nan 0.000 0.601 87 D N -3.280 117.138 120.400 0.030 0.000 2.626 87 D HA 0.148 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 -0.571 53.398 54.000 -0.052 0.000 0.903 87 D CB 0.200 40.921 40.800 -0.132 0.000 1.408 87 D HN 0.414 nan 8.370 nan 0.000 0.454 88 H N -0.164 118.827 119.070 -0.132 0.000 4.757 88 H HA 0.300 4.855 4.556 -0.001 0.000 0.167 88 H C -0.033 175.297 175.328 0.003 0.000 1.205 88 H CA 0.128 56.062 56.048 -0.191 0.000 1.354 88 H CB 0.009 29.631 29.762 -0.232 0.000 1.570 88 H HN 0.333 nan 8.280 nan 0.000 0.884 89 S N 1.178 117.040 115.700 0.271 0.000 2.474 89 S HA -0.047 4.422 4.470 -0.001 0.000 0.223 89 S C -0.603 174.105 174.600 0.180 0.000 0.880 89 S CA -0.483 57.813 58.200 0.160 0.000 1.579 89 S CB 0.195 63.409 63.200 0.023 0.000 1.264 89 S HN 0.548 nan 8.310 nan 0.000 0.616 90 N N 1.115 120.001 118.700 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 0.307 0.000 1.434 90 N CA -0.283 52.890 53.050 0.205 0.000 0.767 90 N CB 0.131 38.694 38.487 0.127 0.000 1.564 90 N HN 0.388 nan 8.380 nan 0.000 0.612 91 F N 0.300 120.283 119.950 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 -1.121 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 -0.862 54.009 54.840 0.053 0.000 0.809 92 L CB 2.082 44.182 42.059 0.068 0.000 1.280 92 L HN 0.938 nan 8.230 nan 0.000 0.447 93 T N -0.441 114.156 114.554 0.072 0.000 2.957 93 T HA 0.354 4.703 4.350 -0.001 0.000 0.336 93 T C -0.896 173.834 174.700 0.049 0.000 1.462 93 T CA -0.510 61.661 62.100 0.118 0.000 1.073 93 T CB 1.560 70.539 68.868 0.185 0.000 1.319 93 T HN 0.761 nan 8.240 nan 0.000 0.485 94 T N 1.269 115.853 114.554 0.051 0.000 2.845 94 T HA 0.523 4.872 4.350 -0.001 0.000 0.288 94 T C 1.181 175.891 174.700 0.016 0.000 0.980 94 T CA -0.590 61.525 62.100 0.024 0.000 1.071 94 T CB 1.233 70.118 68.868 0.029 0.000 0.941 94 T HN 0.369 nan 8.240 nan 0.000 0.487 95 V N 3.194 123.101 119.914 -0.012 0.000 3.506 95 V HA 0.009 4.128 4.120 -0.001 0.000 0.263 95 V C 2.331 178.395 176.094 -0.051 0.000 1.203 95 V CA 0.029 62.316 62.300 -0.022 0.000 1.133 95 V CB -0.818 30.974 31.823 -0.053 0.000 0.802 95 V HN 0.804 nan 8.190 nan 0.000 0.459 96 I N 0.165 120.697 120.570 -0.062 0.000 2.087 96 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 96 I C 1.794 177.845 176.117 -0.109 0.000 1.054 96 I CA 1.442 62.674 61.300 -0.113 0.000 1.311 96 I CB -0.972 36.999 38.000 -0.047 0.000 1.024 96 I HN 0.419 nan 8.210 nan 0.000 0.402 97 Q N -0.137 119.644 119.800 -0.032 0.000 2.452 97 Q HA -0.255 4.084 4.340 -0.001 0.000 0.248 97 Q C 0.250 176.245 176.000 -0.008 0.000 0.874 97 Q CA 0.852 56.644 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 0.615 119.332 118.700 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 -0.111 53.002 53.050 0.104 0.000 0.933 98 N CB 0.540 39.159 38.487 0.219 0.000 1.137 98 N HN 0.101 nan 8.380 nan 0.000 0.498 99 N N 3.650 122.404 118.700 0.090 0.000 2.133 99 N HA -0.194 4.546 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 1.508 54.596 53.050 0.063 0.000 0.871 99 N CB -0.022 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 -0.587 119.855 120.400 0.071 0.000 2.398 100 D HA 0.074 4.713 4.640 -0.001 0.000 0.264 100 D C -0.081 176.262 176.300 0.073 0.000 1.263 100 D CA 0.053 54.016 54.000 -0.061 0.000 1.037 100 D CB -0.009 40.598 40.800 -0.321 0.000 1.101 100 D HN 0.212 nan 8.370 nan 0.000 0.551 101 Y N -1.064 119.254 120.300 0.030 0.000 2.611 101 Y HA -0.230 4.319 4.550 -0.001 0.000 0.032 101 Y C 0.491 176.407 175.900 0.027 0.000 1.807 101 Y CA -0.378 57.741 58.100 0.032 0.000 1.343 101 Y CB -1.321 37.171 38.460 0.052 0.000 1.994 101 Y HN 0.168 nan 8.280 nan 0.000 0.270 102 S N 4.993 120.792 115.700 0.164 0.000 2.533 102 S HA 0.371 4.840 4.470 -0.001 0.000 0.282 102 S C -2.099 172.563 174.600 0.103 0.000 1.304 102 S CA -1.224 57.036 58.200 0.100 0.000 1.063 102 S CB 1.190 64.430 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 1.256 178.588 177.300 0.054 0.000 1.211 103 P CA 1.130 64.269 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 1.777 110.603 108.800 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 0.548 45.668 45.100 0.034 0.000 0.905 104 G HN 0.611 nan 8.290 nan 0.000 0.589 105 E N 1.772 122.005 120.200 0.056 0.000 2.265 105 E HA 0.201 4.551 4.350 -0.001 0.000 0.196 105 E C 2.639 179.267 176.600 0.046 0.000 0.996 105 E CA 1.729 58.170 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 0.896 nan 8.360 nan 0.000 0.491 106 A N 0.778 123.626 122.820 0.047 0.000 1.873 106 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 106 A C 2.335 179.912 177.584 -0.013 0.000 1.186 106 A CA 1.556 53.595 52.037 0.003 0.000 0.616 106 A CB -0.989 18.032 19.000 0.035 0.000 0.823 106 A HN 0.382 nan 8.150 nan 0.000 0.442 107 S N -0.419 115.284 115.700 0.005 0.000 2.428 107 S HA -0.228 4.241 4.470 -0.001 0.000 0.240 107 S C 1.869 176.463 174.600 -0.011 0.000 1.036 107 S CA 2.514 60.713 58.200 -0.001 0.000 1.009 107 S CB -0.829 62.375 63.200 0.007 0.000 0.803 107 S HN 0.605 nan 8.310 nan 0.000 0.486 108 T N 1.754 116.298 114.554 -0.015 0.000 2.737 108 T HA -0.005 4.344 4.350 -0.001 0.000 0.265 108 T C 1.029 175.705 174.700 -0.041 0.000 1.038 108 T CA 0.908 62.994 62.100 -0.024 0.000 1.144 108 T CB -0.274 68.581 68.868 -0.022 0.000 0.866 108 T HN 0.612 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 0.312 4.651 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 0.271 56.037 55.803 -0.062 0.000 1.026 109 Q CB 0.393 29.091 28.738 -0.067 0.000 1.311 109 Q HN 0.509 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 -0.745 174.006 174.700 0.086 0.000 1.360 110 T CA -0.818 61.301 62.100 0.032 0.000 1.055 110 T CB 0.555 69.416 68.868 -0.010 0.000 1.261 110 T HN 0.407 nan 8.240 nan 0.000 0.485 111 I N 3.068 123.652 120.570 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 -0.863 60.434 61.300 -0.005 0.000 1.302 111 I CB 0.743 38.685 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 -0.760 174.627 175.510 -0.204 0.000 0.974 112 N CA -0.478 52.508 53.050 -0.107 0.000 0.933 112 N CB 2.193 40.651 38.487 -0.049 0.000 1.137 112 N HN 0.422 nan 8.380 nan 0.000 0.498 113 L N 1.122 122.129 121.223 -0.360 0.000 2.276 113 L HA 0.184 4.524 4.340 -0.001 0.000 0.286 113 L C 0.848 177.583 176.870 -0.224 0.000 1.061 113 L CA -0.837 53.556 54.840 -0.746 0.000 0.807 113 L CB 0.581 41.681 42.059 -1.600 0.000 1.177 113 L HN 0.370 nan 8.230 nan 0.000 0.429 114 D N 2.433 122.899 120.400 0.110 0.000 2.973 114 D HA -0.222 4.417 4.640 -0.001 0.000 0.214 114 D C 0.806 177.300 176.300 0.324 0.000 1.079 114 D CA 0.601 54.777 54.000 0.293 0.000 0.797 114 D CB 0.724 41.760 40.800 0.393 0.000 1.168 114 D HN 0.579 nan 8.370 nan 0.000 0.515 115 D N 3.260 123.749 120.400 0.150 0.000 2.149 115 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 115 D C 1.540 177.870 176.300 0.051 0.000 0.972 115 D CA 0.660 54.719 54.000 0.098 0.000 0.835 115 D CB 0.185 41.013 40.800 0.046 0.000 0.966 115 D HN 0.485 nan 8.370 nan 0.000 0.476 116 R N -0.071 120.447 120.500 0.029 0.000 2.377 116 R HA 0.046 4.386 4.340 -0.001 0.000 0.207 116 R C 0.384 176.608 176.300 -0.125 0.000 1.075 116 R CA 0.315 56.387 56.100 -0.047 0.000 1.035 116 R CB 0.083 30.358 30.300 -0.041 0.000 0.857 116 R HN -0.024 nan 8.270 nan 0.000 0.475 117 S N -0.306 115.328 115.700 -0.111 0.000 2.570 117 S HA 0.320 4.789 4.470 -0.001 0.000 0.286 117 S C -0.960 173.488 174.600 -0.253 0.000 1.099 117 S CA -0.929 57.103 58.200 -0.279 0.000 0.913 117 S CB 1.948 64.889 63.200 -0.432 0.000 1.085 117 S HN 0.127 nan 8.310 nan 0.000 0.480 118 H N 0.655 119.657 119.070 -0.113 0.000 2.668 118 H HA 0.255 4.810 4.556 -0.001 0.000 0.303 118 H C -0.921 174.367 175.328 -0.067 0.000 1.074 118 H CA -0.253 55.794 56.048 -0.001 0.000 1.406 118 H CB 0.325 30.083 29.762 -0.007 0.000 1.442 118 H HN 0.527 nan 8.280 nan 0.000 0.482 119 W N 1.589 122.950 121.300 0.102 0.000 2.390 119 W HA 0.545 5.204 4.660 -0.001 0.000 0.362 119 W C 0.654 177.192 176.519 0.033 0.000 1.206 119 W CA -0.391 56.983 57.345 0.047 0.000 1.355 119 W CB 1.190 30.662 29.460 0.021 0.000 1.278 119 W HN 0.663 nan 8.180 nan 0.000 0.653 120 G N -0.787 108.191 108.800 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 -1.549 173.434 174.900 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 -0.226 108.611 108.800 0.063 0.000 2.682 121 G HA2 0.564 4.524 3.960 -0.001 0.000 0.300 121 G HA3 0.564 4.524 3.960 -0.001 0.000 0.300 121 G C -1.328 173.569 174.900 -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 0.511 120.903 120.400 -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 2.729 43.515 40.800 -0.023 0.000 1.195 122 D HN 0.187 nan 8.370 nan 0.000 0.437 123 L N 2.819 124.015 121.223 -0.045 0.000 2.388 123 L HA 0.236 4.575 4.340 -0.001 0.000 0.267 123 L C -0.646 176.194 176.870 -0.049 0.000 0.995 123 L CA -0.564 54.230 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 2.603 122.959 120.400 -0.072 0.000 2.156 124 K HA 0.848 5.167 4.320 -0.001 0.000 0.254 124 K C -0.455 176.087 176.600 -0.097 0.000 0.950 124 K CA -0.672 55.570 56.287 -0.075 0.000 0.849 124 K CB 1.749 34.212 32.500 -0.062 0.000 1.100 124 K HN 0.572 nan 8.250 nan 0.000 0.434 125 T N -1.585 112.910 114.554 -0.099 0.000 2.901 125 T HA 0.606 4.956 4.350 -0.001 0.000 0.293 125 T C -0.316 174.421 174.700 0.061 0.000 1.084 125 T CA -0.958 61.084 62.100 -0.097 0.000 1.008 125 T CB 0.907 69.528 68.868 -0.412 0.000 1.170 125 T HN 0.508 nan 8.240 nan 0.000 0.509 126 I N 2.136 122.790 120.570 0.141 0.000 2.420 126 I HA 0.428 4.597 4.170 -0.001 0.000 0.282 126 I C -1.229 175.045 176.117 0.262 0.000 1.019 126 I CA -0.895 60.500 61.300 0.158 0.000 1.130 126 I CB 1.545 39.600 38.000 0.090 0.000 1.262 126 I HN 0.476 nan 8.210 nan 0.000 0.454 127 L N 7.056 128.461 121.223 0.304 0.000 2.329 127 L HA 0.548 4.888 4.340 -0.001 0.000 0.279 127 L C -0.969 176.071 176.870 0.283 0.000 1.014 127 L CA -0.070 54.960 54.840 0.316 0.000 0.814 127 L CB 1.359 43.641 42.059 0.372 0.000 1.257 127 L HN 0.528 nan 8.230 nan 0.000 0.424 128 H N 2.947 122.090 119.070 0.120 0.000 2.934 128 H HA 0.476 5.031 4.556 -0.001 0.000 0.340 128 H C -1.045 174.386 175.328 0.172 0.000 1.008 128 H CA -0.131 55.998 56.048 0.136 0.000 1.317 128 H CB 1.425 31.281 29.762 0.157 0.000 1.670 128 H HN 0.845 nan 8.280 nan 0.000 0.516 129 T N 1.013 115.566 114.554 -0.002 0.000 2.780 129 T HA 0.332 4.682 4.350 -0.001 0.000 0.263 129 T C 0.228 174.825 174.700 -0.172 0.000 0.993 129 T CA -0.653 61.426 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 -1.171 117.536 118.700 0.012 0.000 3.444 130 N HA 0.054 4.794 4.740 -0.001 0.000 0.148 130 N C -0.798 174.796 175.510 0.141 0.000 1.071 130 N CA -0.429 52.636 53.050 0.025 0.000 2.391 130 N CB -0.259 38.202 38.487 -0.042 0.000 1.507 130 N HN 0.611 nan 8.380 nan 0.000 0.732 131 M N 1.380 121.014 119.600 0.056 0.000 2.216 131 M HA 0.470 4.949 4.480 -0.001 0.000 0.356 131 M C -2.666 173.547 176.300 -0.145 0.000 1.205 131 M CA -1.118 54.024 55.300 -0.264 0.000 1.122 131 M CB 0.997 33.359 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 -0.214 176.855 177.300 -0.386 0.000 1.227 132 P CA 0.019 63.045 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 1.788 120.014 118.700 -0.789 0.000 2.036 133 N HA -0.151 4.589 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 1.068 53.757 53.050 -0.601 0.000 0.870 133 N CB 0.049 37.968 38.487 -0.947 0.000 1.055 133 N HN 0.100 nan 8.380 nan 0.000 0.436 134 V N 1.839 121.487 119.914 -0.445 0.000 2.313 134 V HA 0.316 4.435 4.120 -0.001 0.000 0.278 134 V C -0.715 175.297 176.094 -0.138 0.000 1.017 134 V CA -0.783 61.378 62.300 -0.230 0.000 0.823 134 V CB 0.817 32.528 31.823 -0.187 0.000 1.010 134 V HN 0.482 nan 8.190 nan 0.000 0.443 135 N N 2.317 120.973 118.700 -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 -0.881 52.184 53.050 0.026 0.000 0.815 135 N CB 1.635 40.139 38.487 0.028 0.000 1.514 135 N HN 0.347 nan 8.380 nan 0.000 0.523 136 E N -0.517 119.788 120.200 0.175 0.000 2.072 136 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 136 E C 1.099 177.861 176.600 0.269 0.000 0.982 136 E CA 0.759 57.290 56.400 0.220 0.000 0.803 136 E CB -0.184 29.635 29.700 0.199 0.000 0.755 136 E HN 0.509 nan 8.360 nan 0.000 0.453 137 F N 0.746 120.754 119.950 0.096 0.000 2.171 137 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 137 F C 1.838 177.479 175.800 -0.265 0.000 1.090 137 F CA 1.149 59.138 58.000 -0.018 0.000 1.293 137 F CB 0.028 39.086 39.000 0.097 0.000 1.013 137 F HN 0.056 nan 8.300 nan 0.000 0.486 138 M N -0.477 118.870 119.600 -0.421 0.000 2.556 138 M HA 0.094 4.573 4.480 -0.001 0.000 0.245 138 M C 0.131 176.261 176.300 -0.284 0.000 1.128 138 M CA 0.324 55.268 55.300 -0.593 0.000 1.069 138 M CB -1.430 30.979 32.600 -0.318 0.000 1.469 138 M HN 0.356 nan 8.290 nan 0.000 0.494 139 F N 0.775 120.658 119.950 -0.112 0.000 2.950 139 F HA -0.245 4.281 4.527 -0.001 0.000 0.334 139 F C 0.637 176.424 175.800 -0.021 0.000 0.979 139 F CA 0.332 58.306 58.000 -0.044 0.000 1.140 139 F CB -2.266 36.707 39.000 -0.045 0.000 1.281 139 F HN 0.287 nan 8.300 nan 0.000 0.734 140 T N -4.064 110.581 114.554 0.152 0.000 3.209 140 T HA 0.093 4.442 4.350 -0.001 0.000 0.295 140 T C 0.903 175.643 174.700 0.066 0.000 0.977 140 T CA 0.330 62.468 62.100 0.064 0.000 0.922 140 T CB 0.058 68.907 68.868 -0.031 0.000 1.152 140 T HN 0.455 nan 8.240 nan 0.000 0.527 141 N N 0.810 119.580 118.700 0.117 0.000 2.184 141 N HA 0.209 4.949 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 52.693 53.050 0.120 0.000 0.878 141 N CB 0.542 39.093 38.487 0.107 0.000 1.014 141 N HN 0.369 nan 8.380 nan 0.000 0.512 142 K N 0.139 120.655 120.400 0.194 0.000 2.433 142 K HA 0.557 4.876 4.320 -0.001 0.000 0.252 142 K C -1.550 175.250 176.600 0.334 0.000 1.015 142 K CA -0.857 55.547 56.287 0.195 0.000 0.860 142 K CB 2.248 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 -1.407 118.573 119.950 0.050 0.000 2.637 143 F HA 0.325 4.851 4.527 -0.001 0.000 0.316 143 F C -1.720 174.093 175.800 0.022 0.000 1.023 143 F CA -1.095 56.896 58.000 -0.015 0.000 1.071 143 F CB 0.600 39.583 39.000 -0.028 0.000 1.319 143 F HN 0.195 nan 8.300 nan 0.000 0.541 144 K N 3.196 123.532 120.400 -0.108 0.000 2.174 144 K HA 0.872 5.191 4.320 -0.001 0.000 0.275 144 K C -0.522 176.146 176.600 0.114 0.000 1.015 144 K CA -0.434 55.777 56.287 -0.127 0.000 0.933 144 K CB 1.711 34.130 32.500 -0.135 0.000 1.025 144 K HN 0.899 nan 8.250 nan 0.000 0.463 145 A N 2.541 125.522 122.820 0.269 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 0.544 0.000 1.285 145 A HN 0.747 nan 8.150 nan 0.000 0.405 146 R N 0.783 121.228 120.500 -0.092 0.000 2.295 146 R HA 0.623 4.962 4.340 -0.001 0.000 0.324 146 R C -0.576 175.617 176.300 -0.178 0.000 0.968 146 R CA -0.296 55.529 56.100 -0.458 0.000 0.837 146 R CB 1.090 30.584 30.300 -1.345 0.000 1.133 146 R HN 0.974 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 -0.086 176.108 176.094 0.167 0.000 1.148 147 V CA -1.334 61.012 62.300 0.077 0.000 1.042 147 V CB 1.893 33.765 31.823 0.082 0.000 1.101 147 V HN 0.820 nan 8.190 nan 0.000 0.448 148 M N 1.216 120.913 119.600 0.161 0.000 2.185 148 M HA 0.400 4.880 4.480 -0.001 0.000 0.357 148 M C 0.014 176.325 176.300 0.017 0.000 1.260 148 M CA -0.089 55.167 55.300 -0.073 0.000 1.124 148 M CB 1.544 34.023 32.600 -0.202 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 0.463 176.535 176.094 -0.036 0.000 1.078 149 V CA 0.981 63.295 62.300 0.023 0.000 1.102 149 V CB 0.572 32.410 31.823 0.025 0.000 0.800 149 V HN 0.936 nan 8.190 nan 0.000 0.479 150 S N 0.382 116.019 115.700 -0.104 0.000 2.541 150 S HA 0.742 5.212 4.470 -0.001 0.000 0.280 150 S C -0.871 173.654 174.600 -0.125 0.000 1.112 150 S CA -0.740 57.404 58.200 -0.093 0.000 0.925 150 S CB 2.747 65.904 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 5.008 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 -0.015 56.039 56.100 -0.077 0.000 0.837 151 R CB 1.264 31.532 30.300 -0.052 0.000 1.165 151 R HN 0.981 nan 8.270 nan 0.000 0.458 152 S N 3.308 118.978 115.700 -0.049 0.000 2.632 152 S HA 0.510 4.979 4.470 -0.001 0.000 0.289 152 S C -1.298 173.286 174.600 -0.027 0.000 1.115 152 S CA -1.003 57.176 58.200 -0.036 0.000 0.889 152 S CB 1.656 64.835 63.200 -0.034 0.000 1.116 152 S HN 0.425 nan 8.310 nan 0.000 0.486 153 L N 2.128 123.338 121.223 -0.022 0.000 2.255 153 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 153 L C -0.550 176.311 176.870 -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 42.555 42.059 -0.015 0.000 1.197 153 L HN 0.976 nan 8.230 nan 0.000 0.427 154 T N 3.299 117.845 114.554 -0.012 0.000 2.901 154 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 154 T C -0.507 174.189 174.700 -0.007 0.000 1.084 154 T CA -0.986 61.108 62.100 -0.010 0.000 1.008 154 T CB 1.770 70.632 68.868 -0.011 0.000 1.170 154 T HN 0.440 nan 8.240 nan 0.000 0.509 155 K N 2.652 123.048 120.400 -0.006 0.000 3.679 155 K HA -0.305 4.014 4.320 -0.001 0.000 0.274 155 K C 0.036 176.634 176.600 -0.004 0.000 0.839 155 K CA 0.765 57.049 56.287 -0.004 0.000 0.663 155 K CB -1.154 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 -1.472 118.925 120.400 -0.005 0.000 4.018 156 D HA -0.252 4.387 4.640 -0.001 0.000 0.207 156 D C 0.859 177.157 176.300 -0.004 0.000 1.219 156 D CA 2.311 56.308 54.000 -0.004 0.000 2.366 156 D CB -0.674 40.124 40.800 -0.003 0.000 1.202 156 D HN 0.577 nan 8.370 nan 0.000 0.414 157 K N 0.538 120.936 120.400 -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 1.771 121.570 119.800 -0.003 0.000 2.352 158 Q HA 0.115 4.455 4.340 -0.001 0.000 0.260 158 Q C -0.176 175.820 176.000 -0.006 0.000 0.976 158 Q CA -0.264 55.537 55.803 -0.002 0.000 0.881 158 Q CB 1.310 30.047 28.738 -0.001 0.000 1.235 158 Q HN -0.015 nan 8.270 nan 0.000 0.419 159 V N -0.360 119.551 119.914 -0.005 0.000 2.311 159 V HA 0.348 4.468 4.120 -0.001 0.000 0.275 159 V C -0.363 175.724 176.094 -0.012 0.000 1.022 159 V CA -0.672 61.621 62.300 -0.011 0.000 0.830 159 V CB 1.059 32.877 31.823 -0.009 0.000 1.012 159 V HN 0.760 nan 8.190 nan 0.000 0.452 160 E N 5.080 125.267 120.200 -0.021 0.000 2.081 160 E HA 0.494 4.843 4.350 -0.001 0.000 0.281 160 E C -1.072 175.496 176.600 -0.053 0.000 0.986 160 E CA -0.585 55.801 56.400 -0.024 0.000 0.796 160 E CB 1.185 30.873 29.700 -0.020 0.000 1.085 160 E HN 0.839 nan 8.360 nan 0.000 0.398 161 L N 5.115 126.303 121.223 -0.057 0.000 2.272 161 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 161 L C -0.066 176.706 176.870 -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 4.187 124.436 120.400 -0.252 0.000 2.394 162 K HA 0.458 4.777 4.320 -0.001 0.000 0.260 162 K C -1.175 175.281 176.600 -0.241 0.000 0.967 162 K CA -0.508 55.693 56.287 -0.144 0.000 0.855 162 K CB 1.833 34.289 32.500 -0.073 0.000 1.101 162 K HN 0.262 nan 8.250 nan 0.000 0.433 163 Y N 0.437 120.706 120.300 -0.052 0.000 2.487 163 Y HA 0.445 4.994 4.550 -0.001 0.000 0.337 163 Y C 0.525 176.361 175.900 -0.107 0.000 1.076 163 Y CA -0.631 57.414 58.100 -0.092 0.000 1.115 163 Y CB 2.109 40.479 38.460 -0.150 0.000 1.235 163 Y HN 0.534 nan 8.280 nan 0.000 0.468 164 E N 0.966 121.187 120.200 0.034 0.000 2.392 164 E HA 0.312 4.661 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 1.354 31.086 29.700 0.052 0.000 1.249 164 E HN 0.607 nan 8.360 nan 0.000 0.449 165 W N 2.202 123.492 121.300 -0.016 0.000 2.313 165 W HA 0.533 5.193 4.660 -0.001 0.000 0.328 165 W C -0.321 176.096 176.519 -0.170 0.000 1.197 165 W CA -0.209 57.088 57.345 -0.081 0.000 1.235 165 W CB 1.483 30.899 29.460 -0.073 0.000 1.158 165 W HN 0.236 nan 8.180 nan 0.000 0.578 166 V N 2.470 122.359 119.914 -0.041 0.000 3.077 166 V HA 0.323 4.442 4.120 -0.001 0.000 0.299 166 V C -1.338 174.301 176.094 -0.758 0.000 1.276 166 V CA -0.990 61.091 62.300 -0.365 0.000 0.993 166 V CB 1.969 33.510 31.823 -0.470 0.000 1.076 166 V HN 0.584 nan 8.190 nan 0.000 0.434 167 E N 4.902 124.722 120.200 -0.632 0.000 2.081 167 E HA 0.501 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 30.282 29.700 -0.291 0.000 1.094 167 E HN 0.546 nan 8.360 nan 0.000 0.402 168 F N 1.934 121.644 119.950 -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 -0.794 57.038 58.000 -0.280 0.000 1.065 168 F CB 1.402 40.193 39.000 -0.348 0.000 1.184 168 F HN 0.230 nan 8.300 nan 0.000 0.499 169 T N 0.349 114.996 114.554 0.155 0.000 2.932 169 T HA 0.829 5.178 4.350 -0.001 0.000 0.289 169 T C -0.819 173.986 174.700 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 70.300 68.868 0.092 0.000 1.090 169 T HN 0.556 nan 8.240 nan 0.000 0.496 170 L N 1.776 123.093 121.223 0.157 0.000 2.322 170 L HA 0.598 4.937 4.340 -0.001 0.000 0.269 170 L C -2.154 174.771 176.870 0.091 0.000 1.012 170 L CA -2.715 52.201 54.840 0.126 0.000 0.815 170 L CB 2.225 44.350 42.059 0.109 0.000 1.295 170 L HN 0.556 nan 8.230 nan 0.000 0.438 171 P HA 0.144 nan 4.420 nan 0.000 0.280 171 P C -0.553 176.778 177.300 0.052 0.000 1.386 171 P CA -0.388 62.752 63.100 0.067 0.000 0.899 171 P CB 0.496 32.237 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 -0.028 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 58.154 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 0.772 nan 8.360 nan 0.000 0.475 173 G N 3.077 111.859 108.800 -0.031 0.000 4.731 173 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.266 173 G HA3 -0.357 3.603 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 45.048 45.100 0.019 0.000 1.229 173 G HN 0.827 nan 8.290 nan 0.000 0.663 174 N N 2.119 120.849 118.700 0.050 0.000 2.972 174 N HA -0.008 4.731 4.740 -0.001 0.000 0.295 174 N C 0.351 175.850 175.510 -0.019 0.000 1.162 174 N CA 1.357 54.449 53.050 0.070 0.000 0.895 174 N CB -1.082 37.418 38.487 0.022 0.000 1.022 174 N HN 0.699 nan 8.380 nan 0.000 0.610 175 Y N 1.035 121.308 120.300 -0.044 0.000 2.360 175 Y HA 0.175 4.725 4.550 -0.001 0.000 0.433 175 Y C 1.631 177.488 175.900 -0.072 0.000 1.305 175 Y CA 0.044 58.113 58.100 -0.052 0.000 1.980 175 Y CB -0.573 37.864 38.460 -0.039 0.000 1.700 175 Y HN 0.683 nan 8.280 nan 0.000 0.700 176 S N -0.588 115.186 115.700 0.124 0.000 3.339 176 S HA -0.187 4.282 4.470 -0.001 0.000 0.856 176 S C 0.809 175.378 174.600 -0.051 0.000 1.139 176 S CA 0.465 58.676 58.200 0.019 0.000 1.044 176 S CB -0.482 62.704 63.200 -0.023 0.000 0.721 176 S HN 0.786 nan 8.310 nan 0.000 0.267 177 E N 2.833 122.993 120.200 -0.067 0.000 2.021 177 E HA -0.079 4.270 4.350 -0.001 0.000 0.189 177 E C 1.820 178.332 176.600 -0.148 0.000 0.980 177 E CA 1.277 57.607 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 1.889 116.362 114.554 -0.135 0.000 2.597 178 T HA -0.281 4.068 4.350 -0.001 0.000 0.267 178 T C 1.862 176.445 174.700 -0.194 0.000 1.053 178 T CA 2.118 64.125 62.100 -0.156 0.000 1.165 178 T CB -0.393 68.391 68.868 -0.140 0.000 0.863 178 T HN 0.218 nan 8.240 nan 0.000 0.427 179 M N 0.754 120.236 119.600 -0.195 0.000 2.202 179 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 179 M C 2.117 178.284 176.300 -0.222 0.000 1.063 179 M CA 1.536 56.684 55.300 -0.252 0.000 1.097 179 M CB -0.477 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 1.068 115.512 114.554 -0.183 0.000 2.788 180 T HA -0.111 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 1.568 63.555 62.100 -0.188 0.000 1.139 180 T CB -0.367 68.381 68.868 -0.201 0.000 0.867 180 T HN 0.417 nan 8.240 nan 0.000 0.454 181 I N 1.427 121.846 120.570 -0.252 0.000 2.099 181 I HA -0.220 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 -0.275 0.000 1.324 181 I CB -0.519 37.362 38.000 -0.198 0.000 1.037 181 I HN 0.143 nan 8.210 nan 0.000 0.401 182 D N 1.079 121.373 120.400 -0.177 0.000 2.157 182 D HA -0.224 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 1.458 55.381 54.000 -0.129 0.000 0.854 182 D CB -0.514 39.969 40.800 -0.527 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 2.428 179.352 176.870 0.090 0.000 1.089 183 L CA 0.903 55.820 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 -1.001 118.581 119.600 -0.031 0.000 2.081 184 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 184 M C 2.129 178.502 176.300 0.122 0.000 1.075 184 M CA 1.519 56.798 55.300 -0.035 0.000 1.133 184 M CB -0.536 31.714 32.600 -0.583 0.000 1.330 184 M HN 0.218 nan 8.290 nan 0.000 0.414 185 N N 0.970 119.755 118.700 0.142 0.000 2.091 185 N HA -0.227 4.513 4.740 -0.001 0.000 0.193 185 N C 1.386 176.945 175.510 0.082 0.000 1.021 185 N CA 1.954 55.104 53.050 0.166 0.000 0.862 185 N CB -0.816 37.746 38.487 0.124 0.000 1.018 185 N HN 0.411 nan 8.380 nan 0.000 0.429 186 N N 0.805 119.572 118.700 0.113 0.000 2.149 186 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 186 N C 1.524 177.068 175.510 0.057 0.000 1.019 186 N CA 1.625 54.717 53.050 0.070 0.000 0.857 186 N CB -0.210 38.343 38.487 0.110 0.000 0.997 186 N HN 0.208 nan 8.380 nan 0.000 0.426 187 A N 0.313 123.175 122.820 0.071 0.000 2.015 187 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 187 A C 2.047 179.582 177.584 -0.081 0.000 1.163 187 A CA 0.843 52.915 52.037 0.059 0.000 0.646 187 A CB -0.522 18.547 19.000 0.115 0.000 0.806 187 A HN 0.361 nan 8.150 nan 0.000 0.448 188 I N -0.222 120.220 120.570 -0.213 0.000 2.179 188 I HA -0.167 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 62.221 61.300 -0.292 0.000 1.357 188 I CB -1.410 36.482 38.000 -0.180 0.000 1.051 188 I HN 0.141 nan 8.210 nan 0.000 0.409 189 V N 0.824 120.785 119.914 0.079 0.000 2.223 189 V HA -0.280 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 1.805 64.207 62.300 0.169 0.000 1.000 189 V CB -0.732 31.133 31.823 0.069 0.000 0.635 189 V HN 0.387 nan 8.190 nan 0.000 0.445 190 E N -0.909 119.390 120.200 0.165 0.000 2.253 190 E HA -0.325 4.024 4.350 -0.001 0.000 0.202 190 E C 2.154 178.873 176.600 0.198 0.000 1.014 190 E CA 1.691 58.182 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 -0.545 118.639 119.070 0.190 0.000 2.343 191 H HA -0.141 4.414 4.556 -0.001 0.000 0.303 191 H C 2.000 177.441 175.328 0.189 0.000 1.068 191 H CA 1.530 57.705 56.048 0.212 0.000 1.359 191 H CB -0.358 29.619 29.762 0.358 0.000 1.402 191 H HN 0.245 nan 8.280 nan 0.000 0.515 192 Y N 1.731 122.180 120.300 0.247 0.000 2.193 192 Y HA -0.212 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 1.573 59.761 58.100 0.148 0.000 1.181 192 Y CB -0.658 37.908 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 2.356 179.139 176.870 -0.144 0.000 1.103 193 L CA 1.856 56.657 54.840 -0.066 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 -1.228 119.077 120.400 -0.159 0.000 2.353 194 K HA 0.065 4.384 4.320 -0.001 0.000 0.195 194 K C 1.198 177.654 176.600 -0.239 0.000 1.031 194 K CA 0.186 56.368 56.287 -0.174 0.000 1.079 194 K CB 0.818 33.237 32.500 -0.134 0.000 0.857 194 K HN 0.048 nan 8.250 nan 0.000 0.535 195 V N -1.584 118.134 119.914 -0.326 0.000 3.219 195 V HA 0.103 4.222 4.120 -0.001 0.000 0.214 195 V C 1.795 177.744 176.094 -0.241 0.000 1.433 195 V CA 0.696 62.828 62.300 -0.281 0.000 1.301 195 V CB 0.200 31.811 31.823 -0.353 0.000 1.160 195 V HN 0.373 nan 8.190 nan 0.000 0.505 196 G N 2.498 111.143 108.800 -0.260 0.000 2.900 196 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.212 196 G HA3 -0.346 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 2.017 46.975 45.100 -0.237 0.000 0.800 196 G HN 0.610 nan 8.290 nan 0.000 0.680 197 R N 0.042 120.006 120.500 -0.894 0.000 2.133 197 R HA -0.207 4.132 4.340 -0.001 0.000 0.245 197 R C 1.946 178.108 176.300 -0.230 0.000 1.137 197 R CA 2.021 57.843 56.100 -0.464 0.000 0.947 197 R CB -0.900 29.115 30.300 -0.475 0.000 0.865 197 R HN 0.444 nan 8.270 nan 0.000 0.437 198 Q N 0.887 120.548 119.800 -0.232 0.000 2.336 198 Q HA 0.082 4.421 4.340 -0.001 0.000 0.231 198 Q C -0.538 175.395 176.000 -0.111 0.000 0.900 198 Q CA 0.440 56.157 55.803 -0.143 0.000 0.966 198 Q CB 0.091 28.750 28.738 -0.133 0.000 1.219 198 Q HN 0.444 nan 8.270 nan 0.000 0.412 199 N N -1.353 117.287 118.700 -0.101 0.000 2.278 199 N HA 0.149 4.889 4.740 -0.001 0.000 0.239 199 N C -0.128 175.348 175.510 -0.057 0.000 1.411 199 N CA 0.531 53.537 53.050 -0.072 0.000 0.908 199 N CB 1.081 39.524 38.487 -0.073 0.000 1.307 199 N HN 0.295 nan 8.380 nan 0.000 0.522 200 G N 0.155 108.925 108.800 -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 -0.280 44.803 45.100 -0.028 0.000 1.151 200 G HN 0.939 nan 8.290 nan 0.000 0.561 201 V N 3.028 122.952 119.914 0.016 0.000 3.383 201 V HA -0.083 4.036 4.120 -0.001 0.000 0.276 201 V C 1.063 177.276 176.094 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 31.004 31.823 0.117 0.000 0.827 201 V HN 0.996 nan 8.190 nan 0.000 0.372 202 L N 5.465 126.758 121.223 0.117 0.000 2.490 202 L HA 0.469 4.809 4.340 -0.001 0.000 0.245 202 L C 1.444 178.328 176.870 0.024 0.000 1.185 202 L CA -0.486 54.416 54.840 0.103 0.000 0.813 202 L CB 0.019 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 0.051 120.187 120.200 -0.107 0.000 2.072 203 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 203 E C 2.107 178.591 176.600 -0.193 0.000 0.982 203 E CA 1.154 57.342 56.400 -0.354 0.000 0.803 203 E CB -0.046 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 1.669 117.308 115.700 -0.102 0.000 2.413 204 S HA -0.167 4.302 4.470 -0.001 0.000 0.237 204 S C 1.062 175.678 174.600 0.026 0.000 1.044 204 S CA 1.677 59.870 58.200 -0.012 0.000 1.024 204 S CB -0.308 62.888 63.200 -0.005 0.000 0.829 204 S HN 0.424 nan 8.310 nan 0.000 0.475 205 D N 0.129 120.533 120.400 0.006 0.000 3.008 205 D HA 0.203 4.842 4.640 -0.001 0.000 0.312 205 D C -0.383 175.943 176.300 0.044 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 1.063 121.650 120.570 0.027 0.000 2.379 206 I HA 0.277 4.447 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 -0.450 60.846 61.300 -0.007 0.000 1.351 206 I CB 1.296 39.260 38.000 -0.060 0.000 1.410 206 I HN 0.103 nan 8.210 nan 0.000 0.505 207 G N 4.910 113.745 108.800 0.058 0.000 2.353 207 G HA2 0.484 4.444 3.960 -0.001 0.000 0.284 207 G HA3 0.484 4.444 3.960 -0.001 0.000 0.284 207 G C -0.373 174.502 174.900 -0.042 0.000 1.172 207 G CA -0.260 44.861 45.100 0.035 0.000 0.854 207 G HN 0.523 nan 8.290 nan 0.000 0.485 208 V N 1.197 121.045 119.914 -0.111 0.000 3.284 208 V HA -0.116 4.004 4.120 -0.001 0.000 0.470 208 V C -0.192 175.719 176.094 -0.306 0.000 0.682 208 V CA 0.700 62.868 62.300 -0.220 0.000 2.009 208 V CB -0.944 30.770 31.823 -0.181 0.000 2.467 208 V HN 1.170 nan 8.190 nan 0.000 0.498 209 K N 5.457 125.606 120.400 -0.417 0.000 2.550 209 K HA 0.588 4.907 4.320 -0.001 0.000 0.252 209 K C -1.288 175.079 176.600 -0.388 0.000 0.943 209 K CA -0.749 55.328 56.287 -0.350 0.000 0.806 209 K CB 1.396 33.763 32.500 -0.220 0.000 1.289 209 K HN 0.339 nan 8.250 nan 0.000 0.435 210 F N 2.971 122.885 119.950 -0.060 0.000 2.420 210 F HA 0.293 4.819 4.527 -0.001 0.000 0.352 210 F C 0.982 176.754 175.800 -0.047 0.000 1.108 210 F CA -0.131 57.835 58.000 -0.056 0.000 1.162 210 F CB 0.814 39.754 39.000 -0.099 0.000 1.118 210 F HN 0.462 nan 8.300 nan 0.000 0.510 211 D N 0.490 120.971 120.400 0.134 0.000 2.758 211 D HA 0.411 5.050 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 53.783 54.000 0.101 0.000 1.114 211 D CB 2.318 43.236 40.800 0.197 0.000 1.363 211 D HN 0.524 nan 8.370 nan 0.000 0.617 212 T N -2.028 112.523 114.554 -0.005 0.000 3.855 212 T HA 0.278 4.628 4.350 -0.001 0.000 0.313 212 T C -0.011 174.607 174.700 -0.136 0.000 0.938 212 T CA -0.624 61.438 62.100 -0.063 0.000 1.011 212 T CB -0.025 68.798 68.868 -0.075 0.000 1.188 212 T HN 0.544 nan 8.240 nan 0.000 0.477 213 R N 0.114 120.463 120.500 -0.250 0.000 2.888 213 R HA 0.542 4.881 4.340 -0.001 0.000 0.264 213 R C -0.928 175.042 176.300 -0.551 0.000 1.045 213 R CA -1.016 54.812 56.100 -0.454 0.000 0.962 213 R CB 0.906 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 1.125 119.448 118.700 -0.628 0.000 3.034 214 N HA 0.140 4.879 4.740 -0.001 0.000 0.265 214 N C -1.017 174.303 175.510 -0.318 0.000 1.166 214 N CA -0.528 52.302 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 2.282 122.110 119.950 -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 -0.181 0.000 1.309 215 F CA 0.108 57.953 58.000 -0.260 0.000 1.068 215 F CB 0.016 38.714 39.000 -0.504 0.000 1.464 215 F HN 0.569 nan 8.300 nan 0.000 0.667 216 R N 0.715 121.223 120.500 0.013 0.000 2.475 216 R HA 0.056 4.395 4.340 -0.001 0.000 0.050 216 R C 0.558 176.852 176.300 -0.010 0.000 0.505 216 R CA 0.085 56.139 56.100 -0.077 0.000 0.784 216 R CB -0.791 29.217 30.300 -0.486 0.000 0.896 216 R HN 0.555 nan 8.270 nan 0.000 0.567 217 L N -0.773 120.454 121.223 0.007 0.000 2.044 217 L HA 0.140 4.479 4.340 -0.001 0.000 0.205 217 L C 2.258 179.188 176.870 0.100 0.000 1.075 217 L CA 1.835 56.691 54.840 0.027 0.000 0.747 217 L CB -0.363 41.664 42.059 -0.054 0.000 0.903 217 L HN 0.430 nan 8.230 nan 0.000 0.435 218 G N -0.128 108.741 108.800 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 0.639 175.624 174.900 0.141 0.000 1.158 218 G CA -0.219 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 -0.107 4.419 4.527 -0.001 0.000 0.410 219 F C 0.261 176.083 175.800 0.038 0.000 0.891 219 F CA 0.411 58.440 58.000 0.048 0.000 1.125 219 F CB 0.435 39.459 39.000 0.040 0.000 0.860 219 F HN 0.087 nan 8.300 nan 0.000 0.551 220 D N 8.737 128.767 120.400 -0.617 0.000 2.425 220 D HA 0.224 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 -1.771 51.985 54.000 -0.408 0.000 0.836 220 D CB 1.954 42.582 40.800 -0.286 0.000 1.125 220 D HN 0.240 nan 8.370 nan 0.000 0.525 221 P HA -0.138 nan 4.420 nan 0.000 0.222 221 P C 1.169 178.431 177.300 -0.062 0.000 1.142 221 P CA 0.678 63.784 63.100 0.011 0.000 0.788 221 P CB 0.715 32.494 31.700 0.132 0.000 0.767 222 V N -0.499 119.336 119.914 -0.131 0.000 2.599 222 V HA -0.068 4.051 4.120 -0.001 0.000 0.237 222 V C 2.616 178.627 176.094 -0.139 0.000 1.081 222 V CA 1.903 64.147 62.300 -0.095 0.000 1.107 222 V CB -1.713 30.070 31.823 -0.066 0.000 0.808 222 V HN 0.040 nan 8.190 nan 0.000 0.486 223 T N 0.548 114.989 114.554 -0.188 0.000 2.699 223 T HA -0.084 4.265 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 2.036 64.023 62.100 -0.189 0.000 1.147 223 T CB -0.672 68.064 68.868 -0.219 0.000 0.862 223 T HN 0.981 nan 8.240 nan 0.000 0.446 224 G N 0.570 109.148 108.800 -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 44.982 45.100 -0.285 0.000 0.682 224 G HN 0.525 nan 8.290 nan 0.000 0.522 225 L N -0.738 120.300 121.223 -0.308 0.000 2.359 225 L HA 0.572 4.911 4.340 -0.001 0.000 0.256 225 L C 0.525 177.337 176.870 -0.097 0.000 1.026 225 L CA -1.433 53.353 54.840 -0.090 0.000 0.828 225 L CB 2.251 44.270 42.059 -0.066 0.000 1.406 225 L HN -0.148 nan 8.230 nan 0.000 0.413 226 V N 2.777 122.722 119.914 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 0.083 31.960 31.823 0.091 0.000 1.401 226 V HN 0.717 nan 8.190 nan 0.000 0.501 227 M N 3.565 123.109 119.600 -0.092 0.000 2.186 227 M HA -0.209 4.270 4.480 -0.001 0.000 0.249 227 M C 0.011 176.242 176.300 -0.115 0.000 1.081 227 M CA 2.276 57.493 55.300 -0.138 0.000 1.072 227 M CB -2.435 30.076 32.600 -0.150 0.000 1.318 227 M HN 0.367 nan 8.290 nan 0.000 0.405 228 P HA -0.032 nan 4.420 nan 0.000 0.222 228 P C 0.911 178.178 177.300 -0.056 0.000 1.142 228 P CA 2.116 65.186 63.100 -0.050 0.000 0.788 228 P CB -0.156 31.529 31.700 -0.024 0.000 0.767 229 G N -2.445 106.304 108.800 -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 0.076 174.913 174.900 -0.105 0.000 0.976 229 G CA 0.047 45.097 45.100 -0.084 0.000 0.655 229 G HN 0.385 nan 8.290 nan 0.000 0.533 230 V N -0.305 119.530 119.914 -0.132 0.000 2.851 230 V HA 0.438 4.557 4.120 -0.001 0.000 0.307 230 V C -0.443 175.569 176.094 -0.135 0.000 1.129 230 V CA -1.382 60.844 62.300 -0.123 0.000 0.932 230 V CB 1.817 33.629 31.823 -0.018 0.000 1.024 230 V HN 0.247 nan 8.190 nan 0.000 0.426 231 Y N 1.963 122.308 120.300 0.075 0.000 2.637 231 Y HA 0.137 4.686 4.550 -0.001 0.000 0.350 231 Y C 1.451 177.303 175.900 -0.079 0.000 1.069 231 Y CA 0.257 58.364 58.100 0.012 0.000 1.397 231 Y CB 0.923 39.411 38.460 0.046 0.000 1.163 231 Y HN 0.698 nan 8.280 nan 0.000 0.527 232 T N 3.686 118.271 114.554 0.051 0.000 2.609 232 T HA -0.197 4.152 4.350 -0.001 0.000 0.257 232 T C 0.881 175.543 174.700 -0.064 0.000 1.032 232 T CA -0.059 62.034 62.100 -0.011 0.000 1.244 232 T CB -0.445 68.408 68.868 -0.025 0.000 1.003 232 T HN 0.604 nan 8.240 nan 0.000 0.507 233 N N 4.963 123.652 118.700 -0.019 0.000 2.938 233 N HA 0.035 4.775 4.740 -0.001 0.000 0.286 233 N C -0.072 175.434 175.510 -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 0.593 4.943 4.350 -0.001 0.000 0.268 234 E C -1.074 175.617 176.600 0.151 0.000 0.902 234 E CA -1.029 55.437 56.400 0.110 0.000 0.779 234 E CB 1.468 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 0.365 4.685 4.320 -0.001 0.000 0.287 235 A C -0.631 177.184 177.584 0.385 0.000 1.181 235 A CA -0.070 52.076 52.037 0.180 0.000 0.831 235 A CB -0.001 19.018 19.000 0.032 0.000 1.102 235 A HN 0.619 nan 8.150 nan 0.000 0.513 236 F N -0.001 119.855 119.950 -0.156 0.000 2.577 236 F HA 0.278 4.804 4.527 -0.001 0.000 0.276 236 F C 0.766 176.520 175.800 -0.076 0.000 1.032 236 F CA 0.967 58.888 58.000 -0.133 0.000 1.297 236 F CB -0.106 38.768 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 -0.094 0.000 3.081 237 H HA 0.359 4.914 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 -1.625 54.374 56.048 -0.082 0.000 1.279 237 H CB 1.919 31.662 29.762 -0.031 0.000 1.954 237 H HN -0.291 nan 8.280 nan 0.000 0.530 238 P HA 0.201 nan 4.420 nan 0.000 0.271 238 P C -1.110 176.215 177.300 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 1.391 121.887 120.400 0.161 0.000 2.615 239 D HA 0.350 4.989 4.640 -0.001 0.000 0.267 239 D C -1.173 175.263 176.300 0.227 0.000 1.236 239 D CA -0.642 53.568 54.000 0.350 0.000 0.839 239 D CB 1.254 42.409 40.800 0.592 0.000 1.380 239 D HN 0.278 nan 8.370 nan 0.000 0.433 240 I N -1.786 118.911 120.570 0.211 0.000 2.465 240 I HA 0.598 4.768 4.170 -0.001 0.000 0.291 240 I C -0.855 175.271 176.117 0.015 0.000 1.014 240 I CA -1.140 60.176 61.300 0.026 0.000 1.093 240 I CB 1.695 39.672 38.000 -0.037 0.000 1.267 240 I HN 0.271 nan 8.210 nan 0.000 0.431 241 I N 6.375 126.869 120.570 -0.127 0.000 2.437 241 I HA 0.513 4.682 4.170 -0.001 0.000 0.298 241 I C -0.396 175.633 176.117 -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 5.889 127.109 121.223 -0.006 0.000 2.371 242 L HA 0.587 4.926 4.340 -0.001 0.000 0.262 242 L C -0.669 176.337 176.870 0.228 0.000 1.006 242 L CA -0.740 54.156 54.840 0.094 0.000 0.818 242 L CB 2.412 44.600 42.059 0.216 0.000 1.354 242 L HN 0.440 nan 8.230 nan 0.000 0.415 243 L N 1.521 122.779 121.223 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 -0.796 0.000 1.032 243 L CA -1.822 52.968 54.840 -0.082 0.000 0.805 243 L CB 2.149 44.236 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 0.559 177.338 177.300 -0.868 0.000 1.201 244 P CA 0.894 63.114 63.100 -1.467 0.000 0.775 244 P CB 0.446 31.790 31.700 -0.592 0.000 0.854 245 G N -0.063 108.301 108.800 -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 0.531 174.890 174.900 -0.903 0.000 0.992 245 G CA 0.662 45.250 45.100 -0.854 0.000 0.624 245 G HN 0.849 nan 8.290 nan 0.000 0.543 246 C N -1.617 117.305 119.300 -0.630 0.000 2.651 246 C HA 1.109 5.569 4.460 -0.001 0.000 0.416 246 C C 1.071 175.934 174.990 -0.213 0.000 1.818 246 C CA 0.011 58.774 59.018 -0.424 0.000 1.790 246 C CB 1.255 28.856 27.740 -0.231 0.000 2.048 246 C HN 2.245 nan 8.230 nan 0.000 0.470 247 G N -1.371 107.319 108.800 -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 -2.286 117.764 119.914 0.228 0.000 3.001 248 V HA 0.929 5.049 4.120 -0.001 0.000 0.314 248 V C -1.301 174.973 176.094 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 34.110 31.823 0.150 0.000 1.040 248 V HN 1.052 nan 8.190 nan 0.000 0.434 249 D N 1.133 121.584 120.400 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 -0.408 53.571 54.000 -0.036 0.000 0.888 249 D CB 2.052 42.729 40.800 -0.205 0.000 1.483 249 D HN 0.481 nan 8.370 nan 0.000 0.533 250 F N 1.430 121.379 119.950 -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 0.537 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 -0.846 113.745 114.554 0.061 0.000 2.771 251 T HA -0.282 4.067 4.350 -0.001 0.000 0.262 251 T C 0.734 175.294 174.700 -0.233 0.000 1.027 251 T CA 1.849 63.875 62.100 -0.123 0.000 1.159 251 T CB -0.438 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 0.028 119.087 119.070 -0.017 0.000 2.429 252 H HA 0.661 5.216 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 -0.285 55.686 56.048 -0.128 0.000 1.170 252 H CB 0.340 29.952 29.762 -0.249 0.000 1.671 252 H HN 0.195 nan 8.280 nan 0.000 0.541 253 S N 0.281 116.066 115.700 0.141 0.000 2.556 253 S HA 0.283 4.753 4.470 -0.001 0.000 0.280 253 S C 0.352 175.042 174.600 0.149 0.000 1.141 253 S CA -0.730 57.578 58.200 0.179 0.000 0.883 253 S CB 1.266 64.628 63.200 0.269 0.000 1.103 253 S HN 0.465 nan 8.310 nan 0.000 0.453 254 R N 2.680 123.246 120.500 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 0.285 56.392 56.100 0.011 0.000 1.038 254 R CB -0.226 30.084 30.300 0.015 0.000 0.957 254 R HN 0.624 nan 8.270 nan 0.000 0.484 255 L N 0.491 121.674 121.223 -0.066 0.000 2.189 255 L HA -0.265 4.075 4.340 -0.001 0.000 0.214 255 L C 2.584 179.183 176.870 -0.452 0.000 1.097 255 L CA 1.389 56.114 54.840 -0.191 0.000 0.764 255 L CB -0.580 41.418 42.059 -0.103 0.000 0.900 255 L HN 0.259 nan 8.230 nan 0.000 0.436 256 S N 0.652 115.942 115.700 -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 59.540 58.200 -1.133 0.000 1.062 256 S CB -0.376 62.196 63.200 -1.047 0.000 0.931 256 S HN 0.491 nan 8.310 nan 0.000 0.440 257 N N 1.090 119.575 118.700 -0.358 0.000 2.348 257 N HA -0.088 4.651 4.740 -0.001 0.000 0.185 257 N C 1.597 176.971 175.510 -0.225 0.000 1.019 257 N CA 1.217 54.131 53.050 -0.226 0.000 0.880 257 N CB -0.525 37.880 38.487 -0.137 0.000 0.965 257 N HN 0.466 nan 8.380 nan 0.000 0.437 258 L N 0.842 121.901 121.223 -0.273 0.000 2.131 258 L HA 0.053 4.392 4.340 -0.001 0.000 0.206 258 L C 1.956 178.654 176.870 -0.288 0.000 1.087 258 L CA 1.072 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 -0.193 120.804 121.223 -0.377 0.000 2.291 259 L HA 0.124 4.464 4.340 -0.001 0.000 0.214 259 L C 1.362 178.032 176.870 -0.333 0.000 1.120 259 L CA 0.687 55.296 54.840 -0.386 0.000 0.799 259 L CB -0.855 40.936 42.059 -0.447 0.000 0.925 259 L HN 0.551 nan 8.230 nan 0.000 0.446 260 G N 1.232 109.880 108.800 -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 -0.147 174.716 174.900 -0.063 0.000 1.085 260 G CA -0.302 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 0.222 120.635 120.570 -0.261 0.000 2.468 261 I HA 0.485 4.654 4.170 -0.001 0.000 0.284 261 I C 0.350 176.404 176.117 -0.105 0.000 1.038 261 I CA -0.785 60.308 61.300 -0.346 0.000 1.083 261 I CB 1.486 39.027 38.000 -0.764 0.000 1.223 261 I HN 0.110 nan 8.210 nan 0.000 0.443 262 R N 4.485 124.992 120.500 0.013 0.000 2.888 262 R HA 0.588 4.928 4.340 -0.001 0.000 0.266 262 R C -0.820 175.456 176.300 -0.040 0.000 1.020 262 R CA -1.194 54.969 56.100 0.105 0.000 0.963 262 R CB 2.405 32.717 30.300 0.020 0.000 1.197 262 R HN 0.399 nan 8.270 nan 0.000 0.481 263 K N 1.258 121.550 120.400 -0.181 0.000 2.270 263 K HA 0.166 4.485 4.320 -0.001 0.000 0.276 263 K C 0.761 177.309 176.600 -0.086 0.000 1.023 263 K CA -0.124 56.009 56.287 -0.257 0.000 0.955 263 K CB 1.010 33.327 32.500 -0.305 0.000 0.975 263 K HN 0.360 nan 8.250 nan 0.000 0.471 264 R N 1.313 121.806 120.500 -0.012 0.000 2.323 264 R HA -0.062 4.277 4.340 -0.001 0.000 0.198 264 R C 0.156 176.472 176.300 0.027 0.000 0.988 264 R CA 0.904 57.019 56.100 0.026 0.000 1.041 264 R CB 0.209 30.549 30.300 0.068 0.000 0.926 264 R HN 0.509 nan 8.270 nan 0.000 0.476 265 Q N -0.990 118.818 119.800 0.013 0.000 3.394 265 Q HA 0.156 4.495 4.340 -0.001 0.000 0.285 265 Q C -2.279 173.692 176.000 -0.048 0.000 0.866 265 Q CA -1.509 54.308 55.803 0.023 0.000 0.844 265 Q CB 1.685 30.467 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 0.580 177.685 177.300 -0.324 0.000 1.160 266 P CA 1.729 64.614 63.100 -0.358 0.000 0.933 266 P CB 0.050 31.353 31.700 -0.662 0.000 0.793 267 F N -1.073 118.897 119.950 0.034 0.000 2.494 267 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 267 F C 1.309 177.126 175.800 0.028 0.000 1.106 267 F CA 0.650 58.671 58.000 0.035 0.000 1.452 267 F CB -1.222 37.797 39.000 0.031 0.000 1.085 267 F HN -0.014 nan 8.300 nan 0.000 0.569 268 Q N 2.417 122.295 119.800 0.130 0.000 2.837 268 Q HA 0.041 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 -0.267 55.585 55.803 0.081 0.000 0.990 268 Q CB -0.518 28.248 28.738 0.047 0.000 1.570 268 Q HN 0.482 nan 8.270 nan 0.000 0.575 269 E N 0.586 120.826 120.200 0.067 0.000 3.025 269 E HA -0.003 4.347 4.350 -0.001 0.000 0.248 269 E C 0.185 176.799 176.600 0.023 0.000 0.938 269 E CA 0.489 56.919 56.400 0.050 0.000 0.958 269 E CB -0.081 29.651 29.700 0.054 0.000 0.898 269 E HN 0.612 nan 8.360 nan 0.000 0.537 270 G N 4.062 112.885 108.800 0.038 0.000 2.823 270 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.235 270 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.235 270 G C -0.982 174.001 174.900 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 2.673 122.666 119.950 0.072 0.000 2.377 271 F HA 0.579 5.105 4.527 -0.001 0.000 0.360 271 F C 0.808 176.730 175.800 0.202 0.000 1.147 271 F CA -0.670 57.438 58.000 0.180 0.000 1.170 271 F CB 0.394 39.500 39.000 0.176 0.000 1.339 271 F HN 0.084 nan 8.300 nan 0.000 0.552 272 R N 6.204 127.042 120.500 0.564 0.000 2.451 272 R HA 0.446 4.785 4.340 -0.001 0.000 0.307 272 R C -1.187 175.454 176.300 0.569 0.000 0.965 272 R CA -0.803 55.561 56.100 0.440 0.000 0.865 272 R CB 2.322 32.767 30.300 0.241 0.000 1.174 272 R HN 0.636 nan 8.270 nan 0.000 0.455 273 I N 3.171 124.067 120.570 0.543 0.000 2.428 273 I HA 0.209 4.378 4.170 -0.001 0.000 0.279 273 I C -0.408 175.937 176.117 0.381 0.000 1.040 273 I CA -0.108 61.502 61.300 0.516 0.000 1.171 273 I CB 1.403 39.687 38.000 0.474 0.000 1.312 273 I HN 0.520 nan 8.210 nan 0.000 0.470 274 T N 5.472 120.232 114.554 0.344 0.000 2.828 274 T HA 0.011 4.360 4.350 -0.001 0.000 0.290 274 T C 0.686 175.522 174.700 0.227 0.000 1.019 274 T CA 0.058 62.310 62.100 0.253 0.000 1.031 274 T CB 0.976 69.970 68.868 0.210 0.000 1.001 274 T HN 0.551 nan 8.240 nan 0.000 0.531 275 Y N 1.304 121.634 120.300 0.049 0.000 2.145 275 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 275 Y C 2.298 178.231 175.900 0.056 0.000 1.145 275 Y CA 1.826 59.943 58.100 0.029 0.000 1.148 275 Y CB -0.296 38.139 38.460 -0.042 0.000 0.981 275 Y HN 0.733 nan 8.280 nan 0.000 0.507 276 D N 0.121 120.590 120.400 0.116 0.000 2.203 276 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 276 D C 1.453 177.755 176.300 0.004 0.000 0.997 276 D CA 1.752 55.767 54.000 0.026 0.000 0.863 276 D CB -0.108 40.746 40.800 0.090 0.000 0.928 276 D HN 0.551 nan 8.370 nan 0.000 0.458 277 D N 0.216 120.672 120.400 0.094 0.000 2.117 277 D HA -0.071 4.568 4.640 -0.001 0.000 0.198 277 D C 1.258 177.636 176.300 0.129 0.000 0.982 277 D CA 0.231 54.339 54.000 0.180 0.000 0.828 277 D CB -0.046 40.976 40.800 0.369 0.000 0.967 277 D HN 0.295 nan 8.370 nan 0.000 0.464 278 L N 2.234 123.489 121.223 0.053 0.000 2.869 278 L HA 0.032 4.372 4.340 -0.001 0.000 0.240 278 L C 0.972 177.767 176.870 -0.124 0.000 1.448 278 L CA -0.241 54.593 54.840 -0.010 0.000 1.158 278 L CB -0.826 41.214 42.059 -0.032 0.000 1.497 278 L HN -0.048 nan 8.230 nan 0.000 0.447 279 E N 0.998 121.155 120.200 -0.072 0.000 2.683 279 E HA 0.135 4.484 4.350 -0.001 0.000 0.266 279 E C 0.896 177.429 176.600 -0.111 0.000 1.434 279 E CA 0.529 56.873 56.400 -0.093 0.000 1.137 279 E CB 0.331 30.009 29.700 -0.036 0.000 0.992 279 E HN 0.416 nan 8.360 nan 0.000 0.607 280 G N -0.569 108.175 108.800 -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 0.512 175.312 174.900 -0.168 0.000 0.190 280 G CA 0.700 45.733 45.100 -0.112 0.000 1.231 280 G HN 1.084 nan 8.290 nan 0.000 0.363 281 G N 2.109 110.752 108.800 -0.261 0.000 2.678 281 G HA2 -0.078 3.881 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 -0.314 174.407 174.900 -0.297 0.000 1.078 281 G CA -0.203 44.723 45.100 -0.290 0.000 0.864 281 G HN 0.970 nan 8.290 nan 0.000 0.521 282 N N 0.889 119.345 118.700 -0.407 0.000 2.430 282 N HA 0.419 5.158 4.740 -0.001 0.000 0.292 282 N C 0.835 176.146 175.510 -0.332 0.000 1.051 282 N CA -0.582 52.296 53.050 -0.287 0.000 0.917 282 N CB 1.727 40.082 38.487 -0.219 0.000 1.164 282 N HN 0.316 nan 8.380 nan 0.000 0.484 283 I N 2.576 123.012 120.570 -0.224 0.000 2.828 283 I HA -0.076 4.094 4.170 -0.001 0.000 0.292 283 I C -1.806 174.299 176.117 -0.020 0.000 1.206 283 I CA -0.701 60.472 61.300 -0.212 0.000 1.420 283 I CB -0.257 37.494 38.000 -0.414 0.000 1.368 283 I HN 0.186 nan 8.210 nan 0.000 0.556 284 P HA 0.093 nan 4.420 nan 0.000 0.272 284 P C -0.554 177.031 177.300 0.475 0.000 1.254 284 P CA -0.220 63.119 63.100 0.399 0.000 0.795 284 P CB 0.601 32.631 31.700 0.550 0.000 1.022 285 A N 0.450 123.534 122.820 0.441 0.000 2.269 285 A HA 0.617 4.936 4.320 -0.001 0.000 0.327 285 A C -0.529 177.191 177.584 0.226 0.000 1.112 285 A CA -0.724 51.531 52.037 0.363 0.000 0.865 285 A CB 0.093 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 0.768 122.069 121.223 0.131 0.000 2.334 286 L HA 0.350 4.689 4.340 -0.001 0.000 0.277 286 L C -0.008 176.854 176.870 -0.013 0.000 1.075 286 L CA -0.689 54.138 54.840 -0.023 0.000 0.804 286 L CB 0.997 43.011 42.059 -0.074 0.000 1.174 286 L HN 0.696 nan 8.230 nan 0.000 0.438 287 L N 2.170 123.361 121.223 -0.053 0.000 2.461 287 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 287 L C 0.512 177.356 176.870 -0.043 0.000 1.197 287 L CA 0.392 55.192 54.840 -0.065 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 1.389 177.708 176.300 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 41.203 40.800 0.007 0.000 1.093 288 D HN 0.568 nan 8.370 nan 0.000 0.497 289 V N 3.453 123.375 119.914 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 64.526 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 -0.156 120.278 120.400 0.056 0.000 2.078 290 D HA -0.132 4.507 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 1.926 55.953 54.000 0.046 0.000 0.827 290 D CB -0.573 40.240 40.800 0.020 0.000 0.975 290 D HN 0.578 nan 8.370 nan 0.000 0.451 291 A N 0.640 123.490 122.820 0.050 0.000 1.849 291 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 291 A C 2.241 179.865 177.584 0.066 0.000 1.202 291 A CA 2.090 54.153 52.037 0.044 0.000 0.629 291 A CB -1.542 17.482 19.000 0.040 0.000 0.834 291 A HN 0.393 nan 8.150 nan 0.000 0.447 292 Y N 0.343 120.632 120.300 -0.018 0.000 1.997 292 Y HA -0.379 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 2.769 60.859 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 0.487 nan 8.280 nan 0.000 0.494 293 Q N -0.328 119.478 119.800 0.011 0.000 1.975 293 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 293 Q C 2.548 178.475 176.000 -0.122 0.000 0.990 293 Q CA 1.695 57.437 55.803 -0.100 0.000 0.845 293 Q CB -0.609 28.165 28.738 0.059 0.000 0.913 293 Q HN 0.670 nan 8.270 nan 0.000 0.420 294 A N 0.430 123.219 122.820 -0.052 0.000 1.917 294 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 294 A C 2.105 179.644 177.584 -0.076 0.000 1.182 294 A CA 1.990 53.998 52.037 -0.048 0.000 0.633 294 A CB -0.890 18.097 19.000 -0.023 0.000 0.819 294 A HN 0.412 nan 8.150 nan 0.000 0.448 295 S N -1.636 114.006 115.700 -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 0.571 58.708 58.200 -0.106 0.000 0.948 295 S CB -0.727 62.417 63.200 -0.093 0.000 0.759 295 S HN 0.385 nan 8.310 nan 0.000 0.531 374 K N 0.442 120.846 120.400 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 -1.399 54.896 56.287 0.014 0.000 0.852 374 K CB 2.036 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 1.337 178.690 177.300 0.089 0.000 1.170 375 P CA 1.731 64.870 63.100 0.065 0.000 0.902 375 P CB -0.008 31.731 31.700 0.065 0.000 0.789 376 V N -1.498 118.520 119.914 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 0.094 0.000 3.129 376 V CB -2.172 29.694 31.823 0.072 0.000 0.563 376 V HN 0.136 nan 8.190 nan 0.000 0.469 377 I N 0.366 120.941 120.570 0.008 0.000 2.442 377 I HA -0.261 3.908 4.170 -0.001 0.000 0.261 377 I C 1.722 177.834 176.117 -0.008 0.000 1.132 377 I CA 1.964 63.257 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 3.481 123.884 120.400 0.005 0.000 2.361 378 K HA 0.066 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 -1.096 55.192 56.287 0.002 0.000 1.041 378 K CB 0.192 32.699 32.500 0.012 0.000 0.932 378 K HN 0.064 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 0.033 0.000 1.175 380 L N 4.042 125.246 121.223 -0.032 0.000 2.927 380 L HA -0.118 4.222 4.340 -0.001 0.000 0.292 380 L C 1.145 177.908 176.870 -0.178 0.000 1.088 380 L CA 1.498 56.278 54.840 -0.099 0.000 0.969 380 L CB -1.017 40.980 42.059 -0.104 0.000 1.399 380 L HN 0.335 nan 8.230 nan 0.000 0.458 381 T N 3.696 118.145 114.554 -0.175 0.000 3.043 381 T HA 0.056 4.406 4.350 -0.001 0.000 0.263 381 T C 0.733 175.236 174.700 -0.328 0.000 1.094 381 T CA 1.439 63.429 62.100 -0.184 0.000 1.127 381 T CB 0.223 69.034 68.868 -0.096 0.000 0.905 381 T HN 0.766 nan 8.240 nan 0.000 0.490 382 E N 0.165 120.118 120.200 -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 -0.504 0.000 1.117 382 E CA -0.706 55.444 56.400 -0.417 0.000 0.873 382 E CB 1.007 30.598 29.700 -0.182 0.000 1.896 382 E HN 0.248 nan 8.360 nan 0.000 0.412 383 D N -0.642 119.631 120.400 -0.212 0.000 2.871 383 D HA 0.071 4.710 4.640 -0.001 0.000 0.330 383 D C -0.847 175.432 176.300 -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 40.488 40.800 0.024 0.000 1.325 383 D HN 0.193 nan 8.370 nan 0.000 0.452 384 S N -0.694 115.007 115.700 0.002 0.000 2.589 384 S HA 0.106 4.575 4.470 -0.001 0.000 0.256 384 S C 0.418 175.019 174.600 0.002 0.000 1.383 384 S CA 0.191 58.393 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 0.636 nan 8.310 nan 0.000 0.572 385 K N -0.165 120.233 120.400 -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 0.993 57.274 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 31.767 32.500 -0.033 0.000 1.950 386 K HN 0.328 nan 8.250 nan 0.000 0.390 387 R N 1.007 121.502 120.500 -0.009 0.000 2.514 387 R HA 0.277 4.616 4.340 -0.001 0.000 0.301 387 R C 0.024 176.353 176.300 0.048 0.000 0.962 387 R CA -0.717 55.398 56.100 0.024 0.000 0.882 387 R CB 1.730 32.071 30.300 0.070 0.000 1.143 387 R HN 0.478 nan 8.270 nan 0.000 0.452 388 S N 1.519 117.248 115.700 0.049 0.000 2.565 388 S HA 0.172 4.641 4.470 -0.001 0.000 0.274 388 S C -0.058 174.662 174.600 0.200 0.000 1.309 388 S CA -0.563 57.666 58.200 0.049 0.000 1.043 388 S CB 0.527 63.730 63.200 0.005 0.000 0.939 388 S HN 0.565 nan 8.310 nan 0.000 0.504 389 Y N 2.006 122.276 120.300 -0.049 0.000 2.775 389 Y HA 0.297 4.846 4.550 -0.001 0.000 0.349 389 Y C 0.854 176.623 175.900 -0.217 0.000 1.094 389 Y CA -1.616 56.431 58.100 -0.089 0.000 1.467 389 Y CB -1.761 36.710 38.460 0.018 0.000 1.272 389 Y HN 0.735 nan 8.280 nan 0.000 0.515 390 N N 1.397 120.052 118.700 -0.075 0.000 2.770 390 N HA -0.240 4.499 4.740 -0.001 0.000 0.283 390 N C -0.525 174.933 175.510 -0.086 0.000 1.009 390 N CA 0.607 53.575 53.050 -0.138 0.000 0.828 390 N CB -0.510 37.800 38.487 -0.295 0.000 0.939 390 N HN 0.403 nan 8.380 nan 0.000 0.580 391 L N 1.461 122.682 121.223 -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 0.958 177.101 176.117 0.042 0.000 1.088 392 I CA 1.271 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 -0.573 115.149 115.700 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 1.080 64.291 63.200 0.018 0.000 1.137 393 S HN 0.254 nan 8.310 nan 0.000 0.470 394 N N 1.266 119.969 118.700 0.005 0.000 2.513 394 N HA -0.086 4.654 4.740 -0.001 0.000 0.187 394 N C 0.247 175.755 175.510 -0.003 0.000 1.056 394 N CA 1.390 54.440 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 0.147 120.544 120.400 -0.005 0.000 2.805 395 D HA 0.031 4.670 4.640 -0.001 0.000 0.271 395 D C 0.502 176.785 176.300 -0.027 0.000 1.166 395 D CA 0.130 54.120 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 0.660 116.340 115.700 -0.033 0.000 2.593 396 S HA -0.029 4.440 4.470 -0.001 0.000 0.303 396 S C 1.537 176.113 174.600 -0.039 0.000 1.267 396 S CA 0.670 58.829 58.200 -0.068 0.000 1.047 396 S CB 0.734 63.913 63.200 -0.034 0.000 0.777 396 S HN 0.460 nan 8.310 nan 0.000 0.498 397 T N 0.874 115.359 114.554 -0.115 0.000 3.081 397 T HA 0.212 4.561 4.350 -0.001 0.000 0.255 397 T C 0.390 175.223 174.700 0.222 0.000 1.113 397 T CA 0.098 62.198 62.100 0.000 0.000 1.082 397 T CB -0.274 68.559 68.868 -0.058 0.000 0.939 397 T HN 0.446 nan 8.240 nan 0.000 0.506 398 F N 2.618 122.631 119.950 0.105 0.000 2.371 398 F HA 0.462 4.988 4.527 -0.001 0.000 0.329 398 F C 1.359 177.209 175.800 0.083 0.000 1.107 398 F CA -1.258 56.805 58.000 0.104 0.000 1.137 398 F CB 1.271 40.318 39.000 0.078 0.000 1.214 398 F HN 0.071 nan 8.300 nan 0.000 0.536 399 T N -0.901 113.817 114.554 0.273 0.000 2.936 399 T HA 0.195 4.544 4.350 -0.001 0.000 0.282 399 T C 0.322 175.070 174.700 0.081 0.000 1.003 399 T CA -0.713 61.464 62.100 0.128 0.000 1.005 399 T CB 1.751 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 -0.449 119.344 119.800 -0.011 0.000 2.472 400 Q HA 0.120 4.459 4.340 -0.001 0.000 0.208 400 Q C -0.454 175.650 176.000 0.173 0.000 0.958 400 Q CA 0.366 56.206 55.803 0.062 0.000 0.932 400 Q CB -0.131 28.594 28.738 -0.022 0.000 1.007 400 Q HN 0.663 nan 8.270 nan 0.000 0.508 401 Y N 0.888 121.207 120.300 0.032 0.000 2.480 401 Y HA 0.142 4.692 4.550 -0.001 0.000 0.341 401 Y C 0.298 176.159 175.900 -0.064 0.000 1.031 401 Y CA -0.699 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 2.102 122.717 120.500 0.193 0.000 2.346 402 R HA 0.280 4.619 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 -0.416 55.682 56.100 -0.004 0.000 0.880 402 R CB 1.582 31.799 30.300 -0.138 0.000 1.100 402 R HN 0.494 nan 8.270 nan 0.000 0.453 403 S N 2.525 118.183 115.700 -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 -0.815 57.393 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 5.371 126.707 121.300 0.061 0.000 2.352 404 W HA -0.169 4.490 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 1.872 59.273 57.345 0.092 0.000 1.286 404 W CB -0.991 28.534 29.460 0.107 0.000 1.167 404 W HN 0.975 nan 8.180 nan 0.000 0.469 405 Y N 0.849 121.182 120.300 0.056 0.000 2.219 405 Y HA -0.357 4.193 4.550 -0.001 0.000 0.283 405 Y C 2.207 178.012 175.900 -0.158 0.000 1.191 405 Y CA 2.611 60.614 58.100 -0.160 0.000 1.199 405 Y CB -0.681 37.865 38.460 0.144 0.000 0.972 405 Y HN 0.036 nan 8.280 nan 0.000 0.527 406 L N -1.216 119.978 121.223 -0.049 0.000 2.023 406 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 406 L C 2.817 179.598 176.870 -0.149 0.000 1.073 406 L CA 1.019 55.819 54.840 -0.067 0.000 0.745 406 L CB -1.224 40.769 42.059 -0.110 0.000 0.900 406 L HN 0.239 nan 8.230 nan 0.000 0.435 407 A N -0.525 122.166 122.820 -0.216 0.000 1.948 407 A HA -0.311 4.009 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 1.851 53.752 52.037 -0.227 0.000 0.636 407 A CB -0.976 17.913 19.000 -0.185 0.000 0.815 407 A HN 0.472 nan 8.150 nan 0.000 0.449 408 Y N 2.042 121.938 120.300 -0.674 0.000 2.089 408 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 408 Y C 1.891 177.487 175.900 -0.506 0.000 1.139 408 Y CA 2.503 60.185 58.100 -0.696 0.000 1.123 408 Y CB -0.119 37.676 38.460 -1.109 0.000 0.980 408 Y HN 0.543 nan 8.280 nan 0.000 0.493 409 N N -2.662 115.794 118.700 -0.407 0.000 2.236 409 N HA -0.009 4.730 4.740 -0.001 0.000 0.196 409 N C 0.285 175.445 175.510 -0.583 0.000 1.114 409 N CA 0.515 53.268 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 0.122 120.242 120.300 -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 -0.507 57.450 58.100 -0.238 0.000 1.251 410 Y CB 0.724 39.036 38.460 -0.246 0.000 1.176 410 Y HN 0.065 nan 8.280 nan 0.000 0.522 411 G N -0.786 107.941 108.800 -0.120 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 -1.119 173.704 174.900 -0.128 0.000 1.211 411 G CA -0.543 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 0.259 120.605 120.400 -0.089 0.000 2.554 412 D HA 0.032 4.671 4.640 -0.001 0.000 0.251 412 D C -1.160 175.075 176.300 -0.108 0.000 1.213 412 D CA -1.123 52.830 54.000 -0.079 0.000 0.900 412 D CB 1.367 42.140 40.800 -0.045 0.000 1.135 412 D HN -0.094 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 1.111 64.113 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 -1.520 118.239 119.800 -0.068 0.000 2.187 414 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 414 Q C 1.742 177.736 176.000 -0.010 0.000 0.957 414 Q CA 1.848 57.629 55.803 -0.037 0.000 0.857 414 Q CB -0.256 28.465 28.738 -0.029 0.000 0.929 414 Q HN 0.346 nan 8.270 nan 0.000 0.453 415 T N -4.069 110.481 114.554 -0.007 0.000 2.958 415 T HA 0.231 4.581 4.350 -0.001 0.000 0.256 415 T C 1.069 175.800 174.700 0.052 0.000 0.983 415 T CA 0.212 62.325 62.100 0.022 0.000 0.924 415 T CB 0.341 69.215 68.868 0.010 0.000 1.136 415 T HN 0.160 nan 8.240 nan 0.000 0.506 416 G N 1.748 110.557 108.800 0.015 0.000 2.393 416 G HA2 0.362 4.321 3.960 -0.001 0.000 0.268 416 G HA3 0.362 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 -0.081 45.032 45.100 0.022 0.000 1.059 416 G HN 0.189 nan 8.290 nan 0.000 0.555 417 I N -0.253 120.345 120.570 0.046 0.000 2.716 417 I HA 0.108 4.277 4.170 -0.001 0.000 0.259 417 I C 2.687 178.745 176.117 -0.099 0.000 1.172 417 I CA 0.311 61.643 61.300 0.053 0.000 1.478 417 I CB -0.321 37.724 38.000 0.074 0.000 1.104 417 I HN 0.509 nan 8.210 nan 0.000 0.439 418 R N -0.284 120.086 120.500 -0.218 0.000 2.303 418 R HA -0.158 4.182 4.340 -0.001 0.000 0.225 418 R C 2.213 178.399 176.300 -0.190 0.000 1.114 418 R CA 1.344 57.180 56.100 -0.441 0.000 1.007 418 R CB -0.157 29.643 30.300 -0.834 0.000 0.861 418 R HN 0.311 nan 8.270 nan 0.000 0.471 419 S N 0.116 115.800 115.700 -0.026 0.000 2.406 419 S HA -0.069 4.401 4.470 -0.001 0.000 0.228 419 S C 1.070 175.795 174.600 0.208 0.000 1.020 419 S CA 0.870 59.125 58.200 0.092 0.000 0.965 419 S CB -0.062 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 -0.448 176.103 176.519 0.053 0.000 0.914 420 W CA 0.103 57.465 57.345 0.028 0.000 1.754 420 W CB -1.234 28.226 29.460 0.001 0.000 1.135 420 W HN 0.279 nan 8.180 nan 0.000 0.531 421 T N -1.003 113.392 114.554 -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 2.128 123.441 121.223 0.149 0.000 2.385 422 L HA 0.638 4.978 4.340 -0.001 0.000 0.273 422 L C -1.231 175.663 176.870 0.040 0.000 0.990 422 L CA -1.443 53.510 54.840 0.188 0.000 0.821 422 L CB 1.842 43.959 42.059 0.097 0.000 1.279 422 L HN 0.796 nan 8.230 nan 0.000 0.412 423 L N 5.230 126.318 121.223 -0.225 0.000 2.385 423 L HA 0.365 4.704 4.340 -0.001 0.000 0.281 423 L C -0.775 176.011 176.870 -0.140 0.000 1.106 423 L CA 0.370 55.005 54.840 -0.341 0.000 0.856 423 L CB 0.112 41.656 42.059 -0.857 0.000 1.186 423 L HN 0.641 nan 8.230 nan 0.000 0.453 424 C N 1.689 120.964 119.300 -0.040 0.000 2.913 424 C HA 0.581 5.041 4.460 -0.001 0.000 0.322 424 C C 0.398 175.454 174.990 0.110 0.000 1.292 424 C CA -0.838 58.191 59.018 0.018 0.000 1.649 424 C CB 1.728 29.473 27.740 0.009 0.000 2.139 424 C HN 0.800 nan 8.230 nan 0.000 0.475 425 T N 3.503 118.095 114.554 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 0.070 177.328 177.300 -0.070 0.000 1.046 426 P CA 1.208 64.267 63.100 -0.068 0.000 0.942 426 P CB 0.077 31.717 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 4.536 4.640 -0.001 0.000 0.228 427 D C 0.549 176.811 176.300 -0.063 0.000 1.423 427 D CA 0.558 54.530 54.000 -0.047 0.000 1.130 427 D CB -0.623 40.150 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 2.655 178.713 176.094 -0.060 0.000 1.046 428 V CA 2.640 64.906 62.300 -0.057 0.000 1.053 428 V CB -1.126 30.685 31.823 -0.020 0.000 0.679 428 V HN 0.797 nan 8.190 nan 0.000 0.458 429 T N -3.077 111.461 114.554 -0.026 0.000 2.896 429 T HA -0.320 4.030 4.350 -0.001 0.000 0.270 429 T C 1.417 176.083 174.700 -0.056 0.000 1.104 429 T CA 1.429 63.514 62.100 -0.025 0.000 1.115 429 T CB -1.324 67.549 68.868 0.008 0.000 0.843 429 T HN 1.044 nan 8.240 nan 0.000 0.523 430 C N -0.282 118.976 119.300 -0.070 0.000 4.933 430 C HA 0.098 4.557 4.460 -0.001 0.000 0.249 430 C C 1.153 176.106 174.990 -0.062 0.000 1.406 430 C CA 0.559 59.527 59.018 -0.083 0.000 1.505 430 C CB -2.049 25.637 27.740 -0.090 0.000 1.870 430 C HN 1.800 nan 8.230 nan 0.000 0.651 431 G N 0.032 108.806 108.800 -0.042 0.000 2.661 431 G HA2 0.347 4.306 3.960 -0.001 0.000 0.262 431 G HA3 0.347 4.306 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 0.036 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 2.405 118.109 115.700 0.006 0.000 2.714 432 S HA 0.237 4.706 4.470 -0.001 0.000 0.318 432 S C 0.476 175.100 174.600 0.041 0.000 1.219 432 S CA 0.205 58.422 58.200 0.028 0.000 1.175 432 S CB 0.639 63.855 63.200 0.028 0.000 0.961 432 S HN 0.540 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 -0.299 176.360 176.600 0.098 0.000 0.963 433 E CA -0.835 55.598 56.400 0.055 0.000 0.837 433 E CB 1.346 31.051 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 0.651 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 -1.085 54.846 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 -2.223 117.855 119.914 0.274 0.000 2.769 435 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 435 V C -1.244 175.108 176.094 0.431 0.000 1.061 435 V CA -0.943 61.490 62.300 0.222 0.000 0.931 435 V CB 1.168 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 1.184 121.483 120.300 -0.002 0.000 2.377 436 Y HA 0.578 5.127 4.550 -0.001 0.000 0.339 436 Y C -0.487 175.408 175.900 -0.009 0.000 1.011 436 Y CA -0.865 57.267 58.100 0.052 0.000 1.093 436 Y CB 2.099 40.600 38.460 0.069 0.000 1.201 436 Y HN 0.685 nan 8.280 nan 0.000 0.455 437 W N 1.211 122.560 121.300 0.083 0.000 2.390 437 W HA 0.588 5.248 4.660 -0.001 0.000 0.362 437 W C -0.707 175.779 176.519 -0.055 0.000 1.206 437 W CA -0.272 57.063 57.345 -0.017 0.000 1.355 437 W CB 1.663 31.036 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 57.279 58.200 0.026 0.000 0.928 438 S CB 0.434 63.664 63.200 0.050 0.000 1.107 438 S HN 0.448 nan 8.310 nan 0.000 0.462 439 L N 1.765 122.904 121.223 -0.141 0.000 3.083 439 L HA 0.332 4.671 4.340 -0.001 0.000 0.286 439 L C -2.101 174.630 176.870 -0.232 0.000 1.307 439 L CA -1.951 52.778 54.840 -0.184 0.000 0.897 439 L CB 0.629 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 0.597 177.766 177.300 -0.219 0.000 1.152 440 P CA 1.729 64.619 63.100 -0.351 0.000 0.915 440 P CB 0.123 31.373 31.700 -0.750 0.000 0.784 441 D N -2.982 117.290 120.400 -0.214 0.000 2.340 441 D HA 0.125 4.764 4.640 -0.001 0.000 0.217 441 D C 1.462 177.697 176.300 -0.110 0.000 1.081 441 D CA 0.375 54.291 54.000 -0.139 0.000 0.842 441 D CB 0.165 40.885 40.800 -0.133 0.000 0.934 441 D HN 0.308 nan 8.370 nan 0.000 0.511 442 M N -0.727 118.804 119.600 -0.116 0.000 2.180 442 M HA 0.095 4.575 4.480 -0.001 0.000 0.289 442 M C -0.782 175.471 176.300 -0.078 0.000 1.089 442 M CA 0.218 55.461 55.300 -0.096 0.000 1.120 442 M CB 0.940 33.475 32.600 -0.108 0.000 1.864 442 M HN -0.242 nan 8.290 nan 0.000 0.636 443 M N 1.285 120.836 119.600 -0.082 0.000 2.644 443 M HA 0.444 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 -0.380 54.885 55.300 -0.060 0.000 0.944 443 M CB 1.216 33.770 32.600 -0.077 0.000 1.691 443 M HN 0.077 nan 8.290 nan 0.000 0.471 444 Q N 0.983 120.772 119.800 -0.017 0.000 2.354 444 Q HA 0.173 4.513 4.340 -0.001 0.000 0.244 444 Q C -0.880 175.120 176.000 -0.000 0.000 0.969 444 Q CA -0.305 55.498 55.803 -0.000 0.000 0.885 444 Q CB 0.786 29.531 28.738 0.012 0.000 1.241 444 Q HN 0.444 nan 8.270 nan 0.000 0.461 445 D N 3.547 123.961 120.400 0.025 0.000 2.338 445 D HA 0.165 4.804 4.640 -0.001 0.000 0.255 445 D C -2.231 174.137 176.300 0.112 0.000 1.237 445 D CA -1.327 52.706 54.000 0.055 0.000 0.883 445 D CB 0.236 41.094 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 1.214 178.690 177.300 0.295 0.000 1.163 446 P CA -0.039 63.181 63.100 0.200 0.000 0.760 446 P CB 0.668 32.483 31.700 0.193 0.000 0.762 447 V N 2.827 122.832 119.914 0.152 0.000 2.275 447 V HA -0.428 3.691 4.120 -0.001 0.000 0.165 447 V C 1.885 178.020 176.094 0.068 0.000 0.956 447 V CA 2.962 65.316 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 0.022 174.638 174.700 -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 3.209 123.183 119.950 0.039 0.000 2.410 449 F HA 0.461 4.987 4.527 -0.001 0.000 0.334 449 F C 1.125 176.954 175.800 0.048 0.000 1.134 449 F CA -1.198 56.833 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 0.071 120.708 120.500 0.228 0.000 2.664 450 R HA 0.661 5.001 4.340 -0.001 0.000 0.286 450 R C -0.962 175.440 176.300 0.170 0.000 0.967 450 R CA -0.938 55.252 56.100 0.150 0.000 0.933 450 R CB 1.271 31.626 30.300 0.092 0.000 1.146 450 R HN 0.639 nan 8.270 nan 0.000 0.468 451 S N 1.023 116.803 115.700 0.132 0.000 2.548 451 S HA 0.263 4.732 4.470 -0.001 0.000 0.277 451 S C 0.027 174.706 174.600 0.131 0.000 1.315 451 S CA -0.387 57.893 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 0.771 nan 8.310 nan 0.000 0.497 452 T N 0.094 114.754 114.554 0.176 0.000 2.647 452 T HA 0.593 4.942 4.350 -0.001 0.000 0.295 452 T C 0.155 174.980 174.700 0.209 0.000 1.126 452 T CA -0.034 62.149 62.100 0.138 0.000 1.040 452 T CB 0.904 69.819 68.868 0.078 0.000 1.472 452 T HN 0.891 nan 8.240 nan 0.000 0.500 453 S N -0.045 115.724 115.700 0.114 0.000 2.819 453 S HA 0.267 4.736 4.470 -0.001 0.000 0.249 453 S C 0.309 174.857 174.600 -0.087 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 2.204 121.861 119.800 -0.239 0.000 2.472 454 Q HA 0.270 4.609 4.340 -0.001 0.000 0.227 454 Q C 0.924 176.495 176.000 -0.716 0.000 1.156 454 Q CA -0.522 55.086 55.803 -0.324 0.000 0.924 454 Q CB -0.044 28.589 28.738 -0.175 0.000 1.354 454 Q HN 0.452 nan 8.270 nan 0.000 0.525 455 I N 1.335 121.415 120.570 -0.818 0.000 2.292 455 I HA -0.388 3.781 4.170 -0.001 0.000 0.255 455 I C 1.446 177.213 176.117 -0.583 0.000 1.078 455 I CA 1.997 62.745 61.300 -0.920 0.000 1.365 455 I CB -1.358 36.490 38.000 -0.253 0.000 1.049 455 I HN 0.520 nan 8.210 nan 0.000 0.439 456 S N -0.837 114.652 115.700 -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 0.053 58.146 58.200 -0.178 0.000 1.009 456 S CB -1.083 62.054 63.200 -0.105 0.000 0.776 456 S HN 0.776 nan 8.310 nan 0.000 0.467 457 N N -0.543 118.039 118.700 -0.197 0.000 1.958 457 N HA 0.210 4.949 4.740 -0.001 0.000 0.223 457 N C -0.964 174.589 175.510 0.072 0.000 1.395 457 N CA -0.255 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 2.298 122.275 119.950 0.044 0.000 2.657 458 F HA 0.118 4.644 4.527 -0.001 0.000 0.347 458 F C -1.665 174.122 175.800 -0.021 0.000 1.180 458 F CA -0.905 57.104 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 -0.971 176.093 177.300 -0.393 0.000 1.231 459 P CA -0.192 62.748 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 2.503 121.890 119.914 -0.880 0.000 2.532 460 V HA 0.217 4.336 4.120 -0.001 0.000 0.295 460 V C 1.204 177.094 176.094 -0.340 0.000 1.041 460 V CA -0.118 61.938 62.300 -0.405 0.000 0.926 460 V CB 1.624 33.301 31.823 -0.244 0.000 0.992 460 V HN 0.494 nan 8.190 nan 0.000 0.457 461 V N 0.127 119.944 119.914 -0.161 0.000 3.485 461 V HA 0.736 4.856 4.120 -0.001 0.000 0.280 461 V C 0.517 176.512 176.094 -0.165 0.000 1.495 461 V CA 0.577 62.784 62.300 -0.154 0.000 1.018 461 V CB 0.366 32.096 31.823 -0.154 0.000 0.818 461 V HN 0.999 nan 8.190 nan 0.000 0.436 462 G N -0.282 108.433 108.800 -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 -1.181 173.765 174.900 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 0.969 123.879 122.820 0.151 0.000 2.356 463 A HA 0.987 5.307 4.320 -0.001 0.000 0.323 463 A C -0.364 177.408 177.584 0.313 0.000 1.119 463 A CA -0.585 51.528 52.037 0.127 0.000 0.790 463 A CB 2.035 20.959 19.000 -0.126 0.000 1.273 463 A HN 1.119 nan 8.150 nan 0.000 0.452 464 E N 1.458 121.846 120.200 0.313 0.000 2.378 464 E HA 0.397 4.747 4.350 -0.001 0.000 0.283 464 E C -1.951 174.792 176.600 0.238 0.000 0.979 464 E CA -0.758 55.824 56.400 0.303 0.000 0.795 464 E CB 1.162 31.142 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 4.523 4.340 -0.001 0.000 0.272 465 L C -0.378 176.594 176.870 0.171 0.000 1.189 465 L CA -0.173 54.766 54.840 0.165 0.000 0.846 465 L CB 0.728 42.870 42.059 0.140 0.000 1.111 465 L HN 0.619 nan 8.230 nan 0.000 0.475 466 L N 8.221 129.533 121.223 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 -1.509 53.411 54.840 0.134 0.000 0.880 466 L CB -0.220 41.902 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 -1.330 176.048 177.300 0.129 0.000 0.993 467 P CA 0.613 63.799 63.100 0.143 0.000 1.195 467 P CB -0.410 31.382 31.700 0.153 0.000 1.599 468 V N 1.591 121.626 119.914 0.201 0.000 2.711 468 V HA 0.335 4.455 4.120 -0.001 0.000 0.304 468 V C -0.136 176.187 176.094 0.383 0.000 1.097 468 V CA -0.729 61.691 62.300 0.198 0.000 0.906 468 V CB 1.945 33.846 31.823 0.131 0.000 1.015 468 V HN 0.344 nan 8.190 nan 0.000 0.427 469 H N 1.112 120.220 119.070 0.063 0.000 2.797 469 H HA 0.577 5.133 4.556 -0.001 0.000 0.362 469 H C -0.667 174.688 175.328 0.045 0.000 1.183 469 H CA -0.968 55.107 56.048 0.046 0.000 1.197 469 H CB 2.317 32.102 29.762 0.038 0.000 1.835 469 H HN 0.561 nan 8.280 nan 0.000 0.567 470 S N 1.968 117.740 115.700 0.119 0.000 2.488 470 S HA 0.109 4.578 4.470 -0.001 0.000 0.310 470 S C 0.006 174.635 174.600 0.048 0.000 1.093 470 S CA -0.661 57.583 58.200 0.073 0.000 1.129 470 S CB 0.267 63.479 63.200 0.020 0.000 0.989 470 S HN 0.267 nan 8.310 nan 0.000 0.479 471 K N 2.102 122.544 120.400 0.070 0.000 2.249 471 K HA 0.375 4.694 4.320 -0.001 0.000 0.280 471 K C -0.276 176.249 176.600 -0.125 0.000 1.033 471 K CA -0.070 56.179 56.287 -0.063 0.000 0.946 471 K CB 1.101 33.588 32.500 -0.022 0.000 1.005 471 K HN 0.437 nan 8.250 nan 0.000 0.469 472 S N 3.103 118.606 115.700 -0.328 0.000 2.482 472 S HA 0.633 5.103 4.470 -0.001 0.000 0.303 472 S C -0.844 173.492 174.600 -0.440 0.000 1.091 472 S CA -0.610 57.467 58.200 -0.206 0.000 1.057 472 S CB 0.569 63.714 63.200 -0.091 0.000 1.031 472 S HN 0.353 nan 8.310 nan 0.000 0.485 473 F N 0.957 120.929 119.950 0.038 0.000 2.654 473 F HA 0.555 5.081 4.527 -0.001 0.000 0.334 473 F C -0.683 175.177 175.800 0.101 0.000 1.078 473 F CA -1.079 56.958 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 0.496 nan 8.300 nan 0.000 0.498 474 Y N 2.262 122.688 120.300 0.210 0.000 2.331 474 Y HA 0.404 4.953 4.550 -0.001 0.000 0.334 474 Y C -0.737 175.212 175.900 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 3.688 122.159 118.700 -0.382 0.000 2.750 475 N HA 0.099 4.839 4.740 -0.001 0.000 0.253 475 N C -0.546 174.755 175.510 -0.348 0.000 1.408 475 N CA -0.432 52.489 53.050 -0.215 0.000 0.780 475 N CB 0.581 38.996 38.487 -0.119 0.000 1.191 475 N HN 0.627 nan 8.380 nan 0.000 0.511 476 D N 0.569 120.751 120.400 -0.363 0.000 2.384 476 D HA -0.098 4.542 4.640 -0.001 0.000 0.222 476 D C 1.102 177.363 176.300 -0.064 0.000 0.976 476 D CA 0.782 54.661 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 55.975 55.803 0.044 0.000 0.918 477 Q CB -0.249 28.513 28.738 0.040 0.000 0.980 477 Q HN 0.188 nan 8.270 nan 0.000 0.505 478 A N 0.125 122.934 122.820 -0.019 0.000 2.440 478 A HA 0.296 4.615 4.320 -0.001 0.000 0.251 478 A C 1.221 178.825 177.584 0.034 0.000 1.089 478 A CA 0.079 52.104 52.037 -0.020 0.000 0.779 478 A CB 0.511 19.462 19.000 -0.082 0.000 1.022 478 A HN 0.136 nan 8.150 nan 0.000 0.492 479 V N 0.461 120.397 119.914 0.037 0.000 2.070 479 V HA -0.334 3.786 4.120 -0.001 0.000 0.100 479 V C 1.034 177.192 176.094 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 -0.602 119.706 120.300 0.013 0.000 2.498 480 Y HA 0.314 4.863 4.550 -0.001 0.000 0.259 480 Y C 2.103 178.025 175.900 0.037 0.000 1.086 480 Y CA 1.562 59.679 58.100 0.029 0.000 1.287 480 Y CB 0.862 39.335 38.460 0.021 0.000 1.146 480 Y HN 0.187 nan 8.280 nan 0.000 0.523 481 S N -0.169 115.619 115.700 0.147 0.000 2.387 481 S HA -0.146 4.323 4.470 -0.001 0.000 0.221 481 S C 2.053 176.675 174.600 0.037 0.000 1.041 481 S CA 1.089 59.341 58.200 0.086 0.000 0.959 481 S CB -0.424 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 0.359 120.172 119.800 0.021 0.000 2.133 482 Q HA -0.207 4.132 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 1.979 57.786 55.803 0.007 0.000 0.867 482 Q CB -0.506 28.233 28.738 0.001 0.000 0.911 482 Q HN 0.527 nan 8.270 nan 0.000 0.417 483 L N 0.492 121.729 121.223 0.023 0.000 2.012 483 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 483 L C 2.191 179.172 176.870 0.184 0.000 1.073 483 L CA 1.787 56.659 54.840 0.053 0.000 0.748 483 L CB -0.211 41.795 42.059 -0.088 0.000 0.891 483 L HN 0.382 nan 8.230 nan 0.000 0.431 484 I N -1.635 118.989 120.570 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 -0.295 37.728 38.000 0.040 0.000 1.112 484 I HN 0.221 nan 8.210 nan 0.000 0.437 485 R N 1.297 121.848 120.500 0.084 0.000 2.105 485 R HA -0.229 4.110 4.340 -0.001 0.000 0.239 485 R C 2.166 178.468 176.300 0.003 0.000 1.135 485 R CA 1.736 57.859 56.100 0.038 0.000 0.967 485 R CB -0.118 30.184 30.300 0.003 0.000 0.861 485 R HN 0.429 nan 8.270 nan 0.000 0.442 486 Q N -0.948 118.822 119.800 -0.050 0.000 2.170 486 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 486 Q C 1.716 177.467 176.000 -0.415 0.000 0.976 486 Q CA 1.678 57.323 55.803 -0.263 0.000 0.858 486 Q CB -0.019 28.518 28.738 -0.335 0.000 0.907 486 Q HN 0.375 nan 8.270 nan 0.000 0.433 487 F N -0.739 119.155 119.950 -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 0.855 58.809 58.000 -0.077 0.000 1.399 487 F CB -0.347 38.631 39.000 -0.037 0.000 1.067 487 F HN -0.058 nan 8.300 nan 0.000 0.520 488 T N -0.350 114.283 114.554 0.131 0.000 2.708 488 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 488 T C 1.070 175.783 174.700 0.020 0.000 1.037 488 T CA 1.415 63.555 62.100 0.067 0.000 1.146 488 T CB -0.588 68.311 68.868 0.052 0.000 0.865 488 T HN 0.226 nan 8.240 nan 0.000 0.435 489 S N 1.962 117.654 115.700 -0.013 0.000 2.474 489 S HA 0.339 4.808 4.470 -0.001 0.000 0.276 489 S C 0.948 175.498 174.600 -0.085 0.000 1.227 489 S CA -0.562 57.621 58.200 -0.029 0.000 1.050 489 S CB 0.393 63.588 63.200 -0.009 0.000 0.939 489 S HN 0.318 nan 8.310 nan 0.000 0.490 490 L N 2.381 123.571 121.223 -0.056 0.000 2.642 490 L HA 0.027 4.366 4.340 -0.001 0.000 0.236 490 L C 0.476 177.271 176.870 -0.126 0.000 1.169 490 L CA 0.400 55.198 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 -3.185 111.264 114.554 -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 0.744 119.765 119.070 -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 -0.634 29.081 29.762 -0.079 0.000 1.453 492 H HN 0.276 nan 8.280 nan 0.000 0.514 493 V N -0.489 119.359 119.914 -0.109 0.000 2.380 493 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 493 V C 1.496 177.332 176.094 -0.430 0.000 1.063 493 V CA 1.857 63.968 62.300 -0.315 0.000 1.055 493 V CB -0.497 30.987 31.823 -0.565 0.000 0.657 493 V HN 0.515 nan 8.190 nan 0.000 0.455 494 F N -0.385 119.529 119.950 -0.060 0.000 2.569 494 F HA 0.140 4.666 4.527 -0.001 0.000 0.295 494 F C 1.927 177.649 175.800 -0.131 0.000 1.115 494 F CA 0.851 58.796 58.000 -0.092 0.000 1.450 494 F CB -0.218 38.738 39.000 -0.074 0.000 1.107 494 F HN 0.161 nan 8.300 nan 0.000 0.563 495 N N 0.389 119.127 118.700 0.063 0.000 2.276 495 N HA 0.045 4.784 4.740 -0.001 0.000 0.212 495 N C 1.232 176.708 175.510 -0.058 0.000 1.127 495 N CA -0.012 53.042 53.050 0.006 0.000 0.834 495 N CB -0.157 38.378 38.487 0.080 0.000 1.014 495 N HN 0.006 nan 8.380 nan 0.000 0.491 496 R N -0.396 120.019 120.500 -0.143 0.000 2.338 496 R HA -0.222 4.117 4.340 -0.001 0.000 0.272 496 R C 0.047 176.559 176.300 0.354 0.000 1.180 496 R CA 1.469 57.544 56.100 -0.041 0.000 1.020 496 R CB -0.571 29.604 30.300 -0.208 0.000 0.885 496 R HN 0.394 nan 8.270 nan 0.000 0.488 497 F N 0.643 120.603 119.950 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 -2.280 55.732 58.000 0.019 0.000 1.183 497 F CB 0.894 39.908 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 -0.045 177.319 177.300 0.106 0.000 1.277 498 P CA 1.258 64.415 63.100 0.094 0.000 0.748 498 P CB 0.155 31.862 31.700 0.012 0.000 1.062 499 E N -1.271 119.017 120.200 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 -0.862 28.905 29.700 0.112 0.000 1.137 499 E HN 0.041 nan 8.360 nan 0.000 0.510 500 N N 2.583 121.431 118.700 0.247 0.000 2.374 500 N HA -0.107 4.633 4.740 -0.001 0.000 0.269 500 N C 0.498 176.152 175.510 0.240 0.000 1.310 500 N CA 0.245 53.480 53.050 0.308 0.000 0.877 500 N CB 0.639 39.286 38.487 0.267 0.000 1.096 500 N HN 0.090 nan 8.380 nan 0.000 0.484 501 Q N 2.840 122.800 119.800 0.267 0.000 2.368 501 Q HA -0.107 4.232 4.340 -0.001 0.000 0.210 501 Q C 1.096 177.272 176.000 0.293 0.000 0.982 501 Q CA 1.056 57.038 55.803 0.299 0.000 0.884 501 Q CB 0.169 29.149 28.738 0.402 0.000 0.933 501 Q HN 0.666 nan 8.270 nan 0.000 0.460 502 I N -0.539 120.077 120.570 0.077 0.000 3.284 502 I HA -0.146 4.024 4.170 -0.001 0.000 0.231 502 I C 1.910 178.036 176.117 0.015 0.000 1.041 502 I CA 0.484 61.761 61.300 -0.037 0.000 1.478 502 I CB -0.844 36.982 38.000 -0.289 0.000 1.340 502 I HN 0.019 nan 8.210 nan 0.000 0.449 503 L N 1.169 122.412 121.223 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 -1.462 40.865 42.059 0.447 0.000 0.952 503 L HN 0.276 nan 8.230 nan 0.000 0.455 504 A N 0.746 123.638 122.820 0.121 0.000 2.407 504 A HA 0.083 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 -0.083 52.011 52.037 0.096 0.000 0.803 504 A CB 0.040 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 0.440 120.958 120.500 0.030 0.000 2.216 505 R HA 0.323 4.662 4.340 -0.001 0.000 0.332 505 R C -2.606 173.699 176.300 0.009 0.000 1.056 505 R CA -1.556 54.552 56.100 0.014 0.000 0.901 505 R CB 0.124 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 -0.544 62.546 63.100 -0.017 0.000 0.767 506 P CB 0.135 31.825 31.700 -0.017 0.000 0.820 507 P HA 0.134 nan 4.420 nan 0.000 0.271 507 P C -0.752 176.522 177.300 -0.044 0.000 1.218 507 P CA -0.001 63.081 63.100 -0.030 0.000 0.780 507 P CB 0.446 32.132 31.700 -0.023 0.000 0.901 508 A N 4.885 127.678 122.820 -0.045 0.000 2.409 508 A HA 0.476 4.796 4.320 -0.001 0.000 0.262 508 A C -2.080 175.466 177.584 -0.063 0.000 1.113 508 A CA -1.336 50.661 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 -0.108 177.123 177.300 -0.116 0.000 1.249 509 P CA -0.118 62.935 63.100 -0.077 0.000 0.806 509 P CB 0.951 32.606 31.700 -0.074 0.000 0.984 510 T N -0.285 114.178 114.554 -0.151 0.000 2.919 510 T HA 0.353 4.702 4.350 -0.001 0.000 0.302 510 T C 0.521 175.111 174.700 -0.184 0.000 1.031 510 T CA -0.305 61.622 62.100 -0.288 0.000 1.127 510 T CB -0.484 68.161 68.868 -0.372 0.000 0.952 510 T HN 0.327 nan 8.240 nan 0.000 0.540 511 I N 0.976 121.443 120.570 -0.171 0.000 6.568 511 I HA -0.158 4.011 4.170 -0.001 0.000 0.126 511 I C 0.766 176.888 176.117 0.008 0.000 1.827 511 I CA 0.579 61.875 61.300 -0.007 0.000 2.037 511 I CB -2.210 35.807 38.000 0.028 0.000 3.509 511 I HN 1.126 nan 8.210 nan 0.000 0.169 512 T N 0.795 115.378 114.554 0.049 0.000 2.918 512 T HA 0.857 5.207 4.350 -0.001 0.000 0.283 512 T C 0.336 175.118 174.700 0.136 0.000 1.001 512 T CA -0.607 61.522 62.100 0.047 0.000 1.041 512 T CB 1.890 70.765 68.868 0.012 0.000 1.028 512 T HN 0.422 nan 8.240 nan 0.000 0.511 513 T N 0.888 115.498 114.554 0.092 0.000 2.912 513 T HA 0.674 5.023 4.350 -0.001 0.000 0.288 513 T C -0.855 173.929 174.700 0.140 0.000 1.030 513 T CA -0.701 61.472 62.100 0.122 0.000 1.020 513 T CB 1.618 70.514 68.868 0.047 0.000 1.056 513 T HN 0.614 nan 8.240 nan 0.000 0.480 514 V N 2.178 122.207 119.914 0.193 0.000 2.711 514 V HA 0.419 4.538 4.120 -0.001 0.000 0.304 514 V C 0.069 176.286 176.094 0.205 0.000 1.097 514 V CA -1.168 61.251 62.300 0.198 0.000 0.906 514 V CB 2.184 34.127 31.823 0.200 0.000 1.015 514 V HN 1.118 nan 8.190 nan 0.000 0.427 515 S N 3.321 119.163 115.700 0.237 0.000 2.549 515 S HA 0.444 4.913 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 -0.151 58.179 58.200 0.217 0.000 1.058 515 S CB 1.036 64.362 63.200 0.210 0.000 0.882 515 S HN 0.883 nan 8.310 nan 0.000 0.498 516 E N 2.322 122.619 120.200 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 2.311 121.059 118.700 0.080 0.000 2.529 517 N HA 0.278 5.017 4.740 -0.001 0.000 0.278 517 N C -1.283 174.295 175.510 0.112 0.000 1.146 517 N CA -0.003 53.103 53.050 0.094 0.000 0.980 517 N CB 1.897 40.433 38.487 0.081 0.000 1.124 517 N HN 0.253 nan 8.380 nan 0.000 0.458 518 V N 4.245 124.218 119.914 0.097 0.000 2.808 518 V HA 0.435 4.555 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 -1.899 60.422 62.300 0.036 0.000 0.920 518 V CB 2.560 34.273 31.823 -0.183 0.000 1.014 518 V HN 0.546 nan 8.190 nan 0.000 0.425 519 P HA 0.291 nan 4.420 nan 0.000 0.268 519 P C -0.958 176.345 177.300 0.005 0.000 1.205 519 P CA -0.091 62.962 63.100 -0.078 0.000 0.771 519 P CB 1.319 32.826 31.700 -0.321 0.000 0.858 520 A N 4.596 127.464 122.820 0.079 0.000 2.323 520 A HA 0.417 4.736 4.320 -0.001 0.000 0.305 520 A C 0.039 177.676 177.584 0.089 0.000 1.275 520 A CA -0.751 51.337 52.037 0.085 0.000 0.804 520 A CB 0.169 19.250 19.000 0.135 0.000 1.152 520 A HN 0.525 nan 8.150 nan 0.000 0.487 521 L N 3.295 124.545 121.223 0.044 0.000 2.387 521 L HA 0.186 4.525 4.340 -0.001 0.000 0.267 521 L C 1.015 177.889 176.870 0.007 0.000 1.197 521 L CA -0.052 54.804 54.840 0.027 0.000 1.070 521 L CB 0.237 42.301 42.059 0.007 0.000 1.349 521 L HN 0.796 nan 8.230 nan 0.000 0.422 522 T N 0.740 115.298 114.554 0.007 0.000 2.824 522 T HA 0.183 4.532 4.350 -0.001 0.000 0.277 522 T C -0.606 173.976 174.700 -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 69.956 68.868 -0.063 0.000 1.054 522 T HN 0.511 nan 8.240 nan 0.000 0.533 523 D N 0.817 121.010 120.400 -0.344 0.000 2.613 523 D HA 0.179 4.818 4.640 -0.001 0.000 0.230 523 D C -0.840 175.207 176.300 -0.422 0.000 1.365 523 D CA -0.411 53.402 54.000 -0.313 0.000 0.976 523 D CB 0.681 41.392 40.800 -0.148 0.000 1.415 523 D HN 0.600 nan 8.370 nan 0.000 0.589 524 H N 1.056 120.066 119.070 -0.100 0.000 2.505 524 H HA 0.504 5.060 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 1.087 30.760 29.762 -0.148 0.000 1.591 524 H HN 0.439 nan 8.280 nan 0.000 0.595 525 G N -0.352 108.487 108.800 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 -0.322 174.585 174.900 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 0.520 4.869 4.350 -0.001 0.000 0.301 526 T C 0.018 174.721 174.700 0.005 0.000 1.012 526 T CA -0.197 61.906 62.100 0.005 0.000 1.135 526 T CB 0.665 69.538 68.868 0.009 0.000 0.936 526 T HN 0.283 nan 8.240 nan 0.000 0.539 527 L N 3.440 124.663 121.223 0.000 0.000 2.354 527 L HA 0.527 4.867 4.340 -0.001 0.000 0.264 527 L C -2.485 174.392 176.870 0.012 0.000 1.008 527 L CA -3.051 51.787 54.840 -0.004 0.000 0.819 527 L CB 2.464 44.503 42.059 -0.032 0.000 1.339 527 L HN 0.403 nan 8.230 nan 0.000 0.420 528 P HA 0.232 nan 4.420 nan 0.000 0.269 528 P C -1.032 176.292 177.300 0.039 0.000 1.209 528 P CA 0.035 63.159 63.100 0.040 0.000 0.776 528 P CB 0.608 32.320 31.700 0.019 0.000 0.876 529 L N 2.094 123.366 121.223 0.081 0.000 2.286 529 L HA 0.559 4.898 4.340 -0.001 0.000 0.265 529 L C 0.813 177.719 176.870 0.060 0.000 1.012 529 L CA -1.152 53.717 54.840 0.048 0.000 0.818 529 L CB 1.433 43.517 42.059 0.043 0.000 1.337 529 L HN 0.208 nan 8.230 nan 0.000 0.438 530 R N 0.466 120.973 120.500 0.012 0.000 2.459 530 R HA 0.209 4.549 4.340 -0.001 0.000 0.281 530 R C -0.098 176.199 176.300 -0.004 0.000 1.050 530 R CA -0.602 55.510 56.100 0.019 0.000 1.055 530 R CB 0.589 30.884 30.300 -0.009 0.000 1.045 530 R HN 0.493 nan 8.270 nan 0.000 0.495 531 N N -0.097 118.617 118.700 0.025 0.000 2.515 531 N HA -0.065 4.674 4.740 -0.001 0.000 0.191 531 N C -0.651 174.814 175.510 -0.075 0.000 1.182 531 N CA 0.288 53.323 53.050 -0.026 0.000 0.879 531 N CB 0.384 38.908 38.487 0.062 0.000 0.984 531 N HN 0.448 nan 8.380 nan 0.000 0.453 532 S N -0.245 115.420 115.700 -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 57.324 58.200 -0.057 0.000 1.148 532 S CB 0.179 63.361 63.200 -0.030 0.000 1.106 532 S HN 0.035 nan 8.310 nan 0.000 0.474 533 I N 3.159 123.681 120.570 -0.080 0.000 2.337 533 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 533 I C 1.295 177.377 176.117 -0.059 0.000 1.046 533 I CA -0.394 60.860 61.300 -0.078 0.000 1.324 533 I CB 0.730 38.667 38.000 -0.105 0.000 1.409 533 I HN 0.843 nan 8.210 nan 0.000 0.494 534 G N 3.927 112.696 108.800 -0.053 0.000 2.554 534 G HA2 0.178 4.137 3.960 -0.001 0.000 0.238 534 G HA3 0.178 4.137 3.960 -0.001 0.000 0.238 534 G C 1.091 175.968 174.900 -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 -0.335 108.450 108.800 -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 1.490 46.576 45.100 -0.022 0.000 0.763 535 G HN 1.428 nan 8.290 nan 0.000 0.554 536 V N -2.250 117.650 119.914 -0.024 0.000 2.409 536 V HA 0.662 4.782 4.120 -0.001 0.000 0.291 536 V C -1.035 175.029 176.094 -0.050 0.000 1.020 536 V CA -1.275 61.011 62.300 -0.024 0.000 0.848 536 V CB 1.772 33.590 31.823 -0.008 0.000 0.990 536 V HN 0.036 nan 8.190 nan 0.000 0.430 537 Q N 3.115 122.875 119.800 -0.068 0.000 2.257 537 Q HA 0.564 4.904 4.340 -0.001 0.000 0.262 537 Q C -0.703 175.204 176.000 -0.156 0.000 0.997 537 Q CA -0.580 55.156 55.803 -0.112 0.000 0.873 537 Q CB 2.796 31.465 28.738 -0.115 0.000 1.312 537 Q HN 0.931 nan 8.270 nan 0.000 0.450 538 R N 0.652 121.028 120.500 -0.206 0.000 2.387 538 R HA 0.548 4.887 4.340 -0.001 0.000 0.314 538 R C -1.195 174.899 176.300 -0.343 0.000 0.958 538 R CA -0.349 55.594 56.100 -0.262 0.000 0.846 538 R CB 0.954 31.116 30.300 -0.231 0.000 1.147 538 R HN 0.335 nan 8.270 nan 0.000 0.447 539 V N 3.440 123.048 119.914 -0.509 0.000 2.547 539 V HA 0.525 4.644 4.120 -0.001 0.000 0.299 539 V C -0.336 175.578 176.094 -0.301 0.000 1.040 539 V CA -0.409 61.613 62.300 -0.463 0.000 0.913 539 V CB 2.073 33.423 31.823 -0.787 0.000 0.992 539 V HN 0.857 nan 8.190 nan 0.000 0.449 540 T N 5.435 119.942 114.554 -0.079 0.000 3.293 540 T HA 0.504 4.854 4.350 -0.001 0.000 0.320 540 T C -0.724 173.971 174.700 -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 69.643 68.868 0.124 0.000 1.058 540 T HN 0.386 nan 8.240 nan 0.000 0.453 541 I N 3.614 124.122 120.570 -0.103 0.000 2.321 541 I HA 0.440 4.609 4.170 -0.001 0.000 0.291 541 I C 0.514 176.564 176.117 -0.113 0.000 0.998 541 I CA -0.435 60.707 61.300 -0.264 0.000 1.227 541 I CB 1.619 39.337 38.000 -0.471 0.000 1.368 541 I HN 0.507 nan 8.210 nan 0.000 0.466 542 T N 3.683 118.191 114.554 -0.076 0.000 2.940 542 T HA 0.375 4.724 4.350 -0.001 0.000 0.288 542 T C -0.549 174.105 174.700 -0.076 0.000 1.045 542 T CA -0.746 61.323 62.100 -0.053 0.000 1.018 542 T CB 1.990 70.828 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 5.140 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 -0.547 53.403 54.000 -0.083 0.000 1.050 543 D CB 1.123 41.952 40.800 0.049 0.000 1.221 543 D HN 0.503 nan 8.370 nan 0.000 0.589 544 A N 0.475 123.186 122.820 -0.181 0.000 1.915 544 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 544 A C 2.056 179.530 177.584 -0.183 0.000 1.198 544 A CA 1.775 53.698 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 -1.888 118.538 120.500 -0.123 0.000 2.310 545 R HA 0.120 4.459 4.340 -0.001 0.000 0.202 545 R C -0.416 175.841 176.300 -0.072 0.000 0.933 545 R CA -0.061 55.996 56.100 -0.072 0.000 1.054 545 R CB 0.225 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 4.212 4.340 -0.001 0.000 0.323 546 R C -1.047 175.230 176.300 -0.039 0.000 0.993 546 R CA 0.695 56.736 56.100 -0.098 0.000 0.724 546 R CB -1.700 28.555 30.300 -0.074 0.000 2.060 546 R HN 0.629 nan 8.270 nan 0.000 0.470 547 R N -2.068 118.424 120.500 -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 0.594 30.936 30.300 0.070 0.000 1.258 547 R HN 0.253 nan 8.270 nan 0.000 0.459 548 T N -1.010 113.530 114.554 -0.023 0.000 2.854 548 T HA -0.005 4.345 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 -0.231 61.837 62.100 -0.054 0.000 1.118 548 T CB 0.675 69.503 68.868 -0.066 0.000 1.025 548 T HN 0.707 nan 8.240 nan 0.000 0.549 549 C N 5.690 124.909 119.300 -0.134 0.000 2.291 549 C HA 0.553 5.013 4.460 -0.001 0.000 0.322 549 C C -1.276 173.551 174.990 -0.271 0.000 1.205 549 C CA -1.853 57.035 59.018 -0.217 0.000 1.495 549 C CB 0.151 27.910 27.740 0.031 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 0.202 177.196 177.300 -0.511 0.000 1.146 550 P CA 1.564 64.343 63.100 -0.534 0.000 0.820 550 P CB -0.109 31.136 31.700 -0.758 0.000 0.778 551 Y N -1.499 118.705 120.300 -0.161 0.000 2.471 551 Y HA 0.104 4.654 4.550 -0.001 0.000 0.321 551 Y C 0.676 176.561 175.900 -0.025 0.000 1.195 551 Y CA -0.373 57.690 58.100 -0.063 0.000 1.272 551 Y CB -0.601 37.856 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 4.103 4.120 -0.001 0.000 0.275 552 V C 0.451 176.625 176.094 0.135 0.000 1.036 552 V CA -0.615 61.732 62.300 0.078 0.000 0.889 552 V CB 0.768 32.621 31.823 0.049 0.000 0.985 552 V HN 0.330 nan 8.190 nan 0.000 0.459 553 Y N 4.769 125.098 120.300 0.048 0.000 2.479 553 Y HA 0.428 4.978 4.550 -0.001 0.000 0.283 553 Y C 0.701 176.762 175.900 0.268 0.000 1.109 553 Y CA 0.343 58.522 58.100 0.132 0.000 1.239 553 Y CB 0.460 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 1.270 121.541 120.400 -0.214 0.000 2.535 554 K HA 0.703 5.022 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 -0.339 55.716 56.287 -0.387 0.000 0.798 554 K CB 1.670 33.888 32.500 -0.470 0.000 1.267 554 K HN 0.165 nan 8.250 nan 0.000 0.434 555 A N 3.523 126.275 122.820 -0.113 0.000 2.455 555 A HA 0.847 5.167 4.320 -0.001 0.000 0.300 555 A C -1.833 175.875 177.584 0.207 0.000 1.040 555 A CA -0.611 51.523 52.037 0.161 0.000 0.697 555 A CB 0.710 19.837 19.000 0.210 0.000 1.265 555 A HN 0.960 nan 8.150 nan 0.000 0.407 556 L N -0.788 120.619 121.223 0.307 0.000 2.672 556 L HA 0.964 5.303 4.340 -0.001 0.000 0.256 556 L C -0.369 176.596 176.870 0.158 0.000 0.946 556 L CA 0.005 54.982 54.840 0.229 0.000 0.889 556 L CB 1.168 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 1.163 110.019 108.800 0.094 0.000 2.672 557 G HA2 0.819 4.778 3.960 -0.001 0.000 0.292 557 G HA3 0.819 4.778 3.960 -0.001 0.000 0.292 557 G C -1.621 173.286 174.900 0.012 0.000 1.375 557 G CA -0.854 44.233 45.100 -0.020 0.000 0.890 557 G HN 0.721 nan 8.290 nan 0.000 0.476 558 I N 0.805 121.358 120.570 -0.029 0.000 2.436 558 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 558 I C -0.570 175.470 176.117 -0.128 0.000 1.010 558 I CA -0.974 60.290 61.300 -0.058 0.000 1.098 558 I CB 2.186 40.181 38.000 -0.009 0.000 1.266 558 I HN 0.064 nan 8.210 nan 0.000 0.434 559 V N 4.581 124.384 119.914 -0.185 0.000 2.555 559 V HA 0.443 4.562 4.120 -0.001 0.000 0.302 559 V C -0.188 175.801 176.094 -0.174 0.000 1.038 559 V CA -0.506 61.701 62.300 -0.156 0.000 0.887 559 V CB 1.960 33.698 31.823 -0.141 0.000 0.991 559 V HN 0.806 nan 8.190 nan 0.000 0.434 560 S N 5.792 121.426 115.700 -0.109 0.000 2.542 560 S HA 0.433 4.902 4.470 -0.001 0.000 0.245 560 S C -2.581 172.012 174.600 -0.012 0.000 1.325 560 S CA -1.218 56.933 58.200 -0.081 0.000 1.176 560 S CB 1.084 64.247 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 -0.516 176.951 177.300 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 -0.604 120.155 120.500 0.432 0.000 2.687 562 R HA 0.421 4.760 4.340 -0.001 0.000 0.265 562 R C -1.293 175.017 176.300 0.017 0.000 1.048 562 R CA -1.003 55.271 56.100 0.290 0.000 0.884 562 R CB 0.041 30.406 30.300 0.109 0.000 1.258 562 R HN 0.089 nan 8.270 nan 0.000 0.469 563 V N 2.651 122.305 119.914 -0.433 0.000 2.999 563 V HA 0.035 4.155 4.120 -0.001 0.000 0.307 563 V C 1.064 176.974 176.094 -0.305 0.000 1.084 563 V CA 0.322 62.217 62.300 -0.676 0.000 1.155 563 V CB 0.670 32.095 31.823 -0.662 0.000 0.975 563 V HN 0.720 nan 8.190 nan 0.000 0.490 564 L N 1.785 122.847 121.223 -0.269 0.000 3.017 564 L HA 0.311 4.650 4.340 -0.001 0.000 0.265 564 L C 0.474 177.290 176.870 -0.089 0.000 1.128 564 L CA 0.629 55.398 54.840 -0.118 0.000 0.984 564 L CB 0.929 42.965 42.059 -0.040 0.000 1.464 564 L HN 0.920 nan 8.230 nan 0.000 0.556 565 S N -1.066 114.564 115.700 -0.115 0.000 2.690 565 S HA 0.375 4.845 4.470 -0.001 0.000 0.264 565 S C -0.955 173.575 174.600 -0.116 0.000 1.040 565 S CA -0.413 57.744 58.200 -0.071 0.000 0.869 565 S CB 0.970 64.182 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 -0.307 174.201 174.600 -0.154 0.000 1.108 566 S CA -1.214 56.889 58.200 -0.162 0.000 0.944 566 S CB 1.355 64.476 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