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 1h7s_1_A DATA FIRST_RESID 29 DATA SEQUENCE GQVVLSLSTA VKELVENSLD AGATNIDLKL KDYGVDLIEV SDNGCGVEEE DATA SEQUENCE NFEGLTLXXX XXXXXXXADL TQVETFGFRG EALSSLCALS DVTISTCHAS DATA SEQUENCE AKVGTRLXFD HNGKIIQKTP YPRPRGTTVS VQQLFSTLPV RHKEFQRNIK DATA SEQUENCE KEYAKXVQVL HAYCIISAGI RVSCTNQLGQ GKRQPVVCTG GSPSIKENIG DATA SEQUENCE SVFGQKQLQS LIPFVQLPPS DSVCEEYGLS CSDALHNLFY ISGFISQCTH DATA SEQUENCE GVGRSSTDRQ FFFINRRPCD PAKVCRLVNE VYHXYNRHQY PFVVLNISVD DATA SEQUENCE SECVDINXXX XXXQILLQEE KLLLAVLKTS LIGXFDS 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.897 174.900 -0.005 0.000 0.946 29 G CA 0.000 45.103 45.100 0.005 0.000 0.502 30 Q N 1.334 121.130 119.800 -0.007 0.000 2.286 30 Q HA 0.490 4.829 4.340 -0.000 0.000 0.265 30 Q C 0.020 175.998 176.000 -0.038 0.000 1.080 30 Q CA -0.110 55.683 55.803 -0.016 0.000 0.906 30 Q CB 0.758 29.489 28.738 -0.011 0.000 1.227 30 Q HN 0.423 nan 8.270 nan 0.000 0.409 31 V N 6.098 125.976 119.914 -0.061 0.000 2.529 31 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 31 V C 0.383 176.383 176.094 -0.157 0.000 1.028 31 V CA 0.213 62.428 62.300 -0.141 0.000 1.074 31 V CB 0.221 31.939 31.823 -0.175 0.000 0.958 31 V HN 0.673 nan 8.190 nan 0.000 0.481 32 V N 3.624 123.417 119.914 -0.201 0.000 3.160 32 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 32 V C -0.552 175.389 176.094 -0.255 0.000 1.181 32 V CA -0.932 61.277 62.300 -0.151 0.000 1.047 32 V CB 2.506 34.312 31.823 -0.028 0.000 1.068 32 V HN 0.543 nan 8.190 nan 0.000 0.441 33 L N 2.352 123.493 121.223 -0.136 0.000 2.913 33 L HA 0.433 4.772 4.340 -0.000 0.000 0.283 33 L C 0.319 177.313 176.870 0.207 0.000 1.336 33 L CA -0.000 54.793 54.840 -0.078 0.000 0.815 33 L CB 0.850 42.772 42.059 -0.228 0.000 1.188 33 L HN 0.940 nan 8.230 nan 0.000 0.551 34 S N -1.123 114.760 115.700 0.304 0.000 2.651 34 S HA 0.373 4.843 4.470 -0.000 0.000 0.291 34 S C 0.672 175.424 174.600 0.253 0.000 1.141 34 S CA -0.768 57.575 58.200 0.237 0.000 1.027 34 S CB 2.531 65.816 63.200 0.141 0.000 1.043 34 S HN 0.242 nan 8.310 nan 0.000 0.530 35 L N 2.237 123.560 121.223 0.166 0.000 2.046 35 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 35 L C 2.528 179.408 176.870 0.017 0.000 1.077 35 L CA 2.609 57.492 54.840 0.071 0.000 0.747 35 L CB -1.396 40.833 42.059 0.283 0.000 0.896 35 L HN 0.985 nan 8.230 nan 0.000 0.432 36 S N -1.994 113.742 115.700 0.060 0.000 2.359 36 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 36 S C 1.879 176.481 174.600 0.003 0.000 1.035 36 S CA 1.825 60.041 58.200 0.025 0.000 1.018 36 S CB -1.479 61.744 63.200 0.038 0.000 0.876 36 S HN 0.551 nan 8.310 nan 0.000 0.448 37 T N 2.446 117.020 114.554 0.034 0.000 2.867 37 T HA 0.164 4.514 4.350 -0.000 0.000 0.268 37 T C 2.189 176.822 174.700 -0.113 0.000 1.057 37 T CA 1.183 63.306 62.100 0.038 0.000 1.136 37 T CB -0.745 68.215 68.868 0.154 0.000 0.874 37 T HN 0.633 nan 8.240 nan 0.000 0.466 38 A N 1.005 123.615 122.820 -0.350 0.000 1.877 38 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 38 A C 2.563 179.911 177.584 -0.392 0.000 1.186 38 A CA 1.322 52.892 52.037 -0.778 0.000 0.620 38 A CB -0.974 17.363 19.000 -1.106 0.000 0.822 38 A HN 0.351 nan 8.150 nan 0.000 0.443 39 V N 0.381 120.153 119.914 -0.236 0.000 2.358 39 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 39 V C 2.531 178.557 176.094 -0.114 0.000 1.047 39 V CA 2.275 64.488 62.300 -0.145 0.000 1.035 39 V CB -0.656 31.120 31.823 -0.079 0.000 0.658 39 V HN 0.699 nan 8.190 nan 0.000 0.452 40 K N 0.314 120.671 120.400 -0.071 0.000 2.032 40 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 40 K C 2.082 178.628 176.600 -0.091 0.000 1.048 40 K CA 2.117 58.389 56.287 -0.024 0.000 0.927 40 K CB -0.148 32.396 32.500 0.074 0.000 0.712 40 K HN 0.558 nan 8.250 nan 0.000 0.441 41 E N 0.442 120.586 120.200 -0.093 0.000 2.150 41 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 41 E C 2.079 178.608 176.600 -0.119 0.000 0.985 41 E CA 0.930 57.276 56.400 -0.091 0.000 0.814 41 E CB 0.016 29.675 29.700 -0.069 0.000 0.752 41 E HN 0.325 nan 8.360 nan 0.000 0.466 42 L N 0.300 121.437 121.223 -0.144 0.000 2.093 42 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 42 L C 2.391 179.181 176.870 -0.132 0.000 1.085 42 L CA 0.594 55.355 54.840 -0.131 0.000 0.755 42 L CB -0.272 41.706 42.059 -0.135 0.000 0.904 42 L HN 0.055 nan 8.230 nan 0.000 0.435 43 V N -0.087 119.728 119.914 -0.165 0.000 2.358 43 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 43 V C 2.301 178.234 176.094 -0.269 0.000 1.047 43 V CA 1.689 63.861 62.300 -0.214 0.000 1.035 43 V CB -0.452 31.207 31.823 -0.274 0.000 0.658 43 V HN 0.455 nan 8.190 nan 0.000 0.452 44 E N 0.239 120.268 120.200 -0.285 0.000 2.150 44 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 44 E C 2.053 178.578 176.600 -0.125 0.000 0.985 44 E CA 1.167 57.427 56.400 -0.233 0.000 0.814 44 E CB -0.200 29.407 29.700 -0.155 0.000 0.752 44 E HN 0.563 nan 8.360 nan 0.000 0.466 45 N N 0.299 118.938 118.700 -0.102 0.000 2.188 45 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 45 N C 1.821 177.297 175.510 -0.057 0.000 1.018 45 N CA 0.908 53.920 53.050 -0.063 0.000 0.858 45 N CB -0.220 38.232 38.487 -0.058 0.000 0.989 45 N HN -0.033 nan 8.380 nan 0.000 0.426 46 S N 0.955 116.609 115.700 -0.076 0.000 2.368 46 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 46 S C 2.100 176.666 174.600 -0.058 0.000 1.029 46 S CA 0.527 58.691 58.200 -0.060 0.000 0.988 46 S CB -0.170 62.989 63.200 -0.068 0.000 0.838 46 S HN 0.229 nan 8.310 nan 0.000 0.462 47 L N 1.439 122.611 121.223 -0.085 0.000 2.017 47 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 47 L C 2.036 178.885 176.870 -0.035 0.000 1.073 47 L CA 1.154 55.954 54.840 -0.066 0.000 0.745 47 L CB -0.653 41.348 42.059 -0.097 0.000 0.894 47 L HN 0.196 nan 8.230 nan 0.000 0.432 48 D N 0.182 120.561 120.400 -0.034 0.000 2.263 48 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 48 D C 1.985 178.282 176.300 -0.005 0.000 0.971 48 D CA 1.266 55.258 54.000 -0.013 0.000 0.867 48 D CB 0.083 40.877 40.800 -0.009 0.000 0.929 48 D HN 0.315 nan 8.370 nan 0.000 0.492 49 A N -0.180 122.634 122.820 -0.009 0.000 2.238 49 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 49 A C 1.670 179.250 177.584 -0.006 0.000 1.177 49 A CA 0.921 52.959 52.037 0.001 0.000 0.804 49 A CB -0.260 18.742 19.000 0.003 0.000 0.823 49 A HN 0.217 nan 8.150 nan 0.000 0.482 50 G N -1.516 107.278 108.800 -0.011 0.000 2.182 50 G HA2 0.096 4.056 3.960 -0.000 0.000 0.248 50 G HA3 0.096 4.056 3.960 -0.000 0.000 0.248 50 G C 0.337 175.227 174.900 -0.017 0.000 1.042 50 G CA 0.332 45.424 45.100 -0.012 0.000 0.775 50 G HN 1.564 nan 8.290 nan 0.000 0.501 51 A N -0.156 122.652 122.820 -0.019 0.000 2.425 51 A HA 0.714 5.034 4.320 -0.000 0.000 0.249 51 A C 1.521 179.094 177.584 -0.019 0.000 1.084 51 A CA 1.233 53.258 52.037 -0.020 0.000 0.781 51 A CB 0.414 19.400 19.000 -0.023 0.000 1.019 51 A HN 1.541 nan 8.150 nan 0.000 0.490 52 T N -0.848 113.696 114.554 -0.017 0.000 3.022 52 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 52 T C 0.179 174.870 174.700 -0.016 0.000 1.060 52 T CA 0.301 62.391 62.100 -0.016 0.000 1.013 52 T CB -0.345 68.514 68.868 -0.015 0.000 0.982 52 T HN 0.565 nan 8.240 nan 0.000 0.508 53 N N 0.472 119.163 118.700 -0.016 0.000 2.352 53 N HA 0.633 5.373 4.740 -0.000 0.000 0.291 53 N C -1.726 173.774 175.510 -0.017 0.000 1.040 53 N CA -0.576 52.465 53.050 -0.015 0.000 0.864 53 N CB 2.267 40.747 38.487 -0.011 0.000 1.440 53 N HN 0.214 nan 8.380 nan 0.000 0.483 54 I N 1.547 122.106 120.570 -0.019 0.000 2.468 54 I HA 0.306 4.475 4.170 -0.000 0.000 0.284 54 I C -1.129 174.978 176.117 -0.017 0.000 1.038 54 I CA -0.663 60.623 61.300 -0.023 0.000 1.083 54 I CB 1.422 39.400 38.000 -0.036 0.000 1.223 54 I HN 0.328 nan 8.210 nan 0.000 0.443 55 D N 7.683 128.075 120.400 -0.013 0.000 2.344 55 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 55 D C -0.723 175.572 176.300 -0.008 0.000 1.064 55 D CA -0.431 53.565 54.000 -0.008 0.000 0.829 55 D CB 2.931 43.729 40.800 -0.003 0.000 1.129 55 D HN 0.139 nan 8.370 nan 0.000 0.506 56 L N 2.204 123.424 121.223 -0.004 0.000 2.307 56 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 56 L C 0.412 177.288 176.870 0.010 0.000 1.023 56 L CA -0.350 54.489 54.840 -0.001 0.000 0.810 56 L CB 1.362 43.419 42.059 -0.003 0.000 1.231 56 L HN -0.002 nan 8.230 nan 0.000 0.423 57 K N 5.042 125.448 120.400 0.010 0.000 2.450 57 K HA 0.673 4.992 4.320 -0.000 0.000 0.257 57 K C -1.289 175.325 176.600 0.022 0.000 0.953 57 K CA -0.532 55.764 56.287 0.014 0.000 0.844 57 K CB 1.898 34.403 32.500 0.008 0.000 1.103 57 K HN 0.433 nan 8.250 nan 0.000 0.429 58 L N 2.331 123.574 121.223 0.033 0.000 2.342 58 L HA 0.567 4.906 4.340 -0.000 0.000 0.271 58 L C -0.267 176.603 176.870 0.000 0.000 1.008 58 L CA -0.996 53.871 54.840 0.046 0.000 0.818 58 L CB 1.639 43.766 42.059 0.114 0.000 1.296 58 L HN 0.347 nan 8.230 nan 0.000 0.427 59 K N 1.138 121.537 120.400 -0.001 0.000 2.427 59 K HA 0.287 4.606 4.320 -0.000 0.000 0.252 59 K C -1.319 175.250 176.600 -0.052 0.000 0.931 59 K CA -0.899 55.363 56.287 -0.042 0.000 0.793 59 K CB 1.808 34.300 32.500 -0.013 0.000 1.211 59 K HN 0.536 nan 8.250 nan 0.000 0.426 60 D N 2.325 122.640 120.400 -0.141 0.000 2.697 60 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 60 D C -0.571 175.683 176.300 -0.075 0.000 1.167 60 D CA 1.077 54.995 54.000 -0.137 0.000 0.656 60 D CB -1.022 39.772 40.800 -0.010 0.000 1.025 60 D HN 0.733 nan 8.370 nan 0.000 0.419 61 Y N -2.050 118.167 120.300 -0.138 0.000 4.705 61 Y HA -0.284 4.266 4.550 -0.000 0.000 0.226 61 Y C 1.844 177.812 175.900 0.114 0.000 1.039 61 Y CA 1.953 59.958 58.100 -0.159 0.000 1.968 61 Y CB -1.697 36.567 38.460 -0.327 0.000 1.614 61 Y HN 0.572 nan 8.280 nan 0.000 0.619 62 G N -2.301 106.630 108.800 0.219 0.000 2.195 62 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.224 62 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.224 62 G C 0.797 175.897 174.900 0.332 0.000 0.990 62 G CA 0.140 45.403 45.100 0.272 0.000 0.639 62 G HN 0.502 nan 8.290 nan 0.000 0.514 63 V N 0.809 120.880 119.914 0.262 0.000 2.427 63 V HA -0.044 4.075 4.120 -0.000 0.000 0.248 63 V C 2.346 178.587 176.094 0.245 0.000 1.051 63 V CA 2.934 65.403 62.300 0.281 0.000 1.048 63 V CB -0.109 31.721 31.823 0.012 0.000 0.666 63 V HN 0.545 nan 8.190 nan 0.000 0.456 64 D N -1.388 119.099 120.400 0.147 0.000 2.197 64 D HA 0.060 4.699 4.640 -0.000 0.000 0.212 64 D C 0.311 176.664 176.300 0.088 0.000 0.963 64 D CA 0.520 54.585 54.000 0.109 0.000 0.864 64 D CB 0.460 41.298 40.800 0.062 0.000 1.009 64 D HN 0.247 nan 8.370 nan 0.000 0.479 65 L N 0.186 121.454 121.223 0.076 0.000 2.505 65 L HA 0.512 4.852 4.340 -0.000 0.000 0.259 65 L C -1.868 175.031 176.870 0.048 0.000 0.952 65 L CA -0.601 54.269 54.840 0.049 0.000 0.840 65 L CB 2.060 44.136 42.059 0.029 0.000 1.358 65 L HN -0.050 nan 8.230 nan 0.000 0.409 66 I N 3.671 124.254 120.570 0.021 0.000 2.468 66 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 66 I C -0.896 175.212 176.117 -0.016 0.000 1.038 66 I CA -0.319 60.985 61.300 0.006 0.000 1.083 66 I CB 1.870 39.854 38.000 -0.026 0.000 1.223 66 I HN 0.612 nan 8.210 nan 0.000 0.443 67 E N 6.085 126.280 120.200 -0.009 0.000 2.199 67 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 67 E C -1.692 174.897 176.600 -0.019 0.000 0.882 67 E CA -0.638 55.753 56.400 -0.015 0.000 0.759 67 E CB 2.333 32.030 29.700 -0.005 0.000 1.148 67 E HN 0.312 nan 8.360 nan 0.000 0.412 68 V N 3.318 123.215 119.914 -0.029 0.000 2.407 68 V HA 0.330 4.449 4.120 -0.000 0.000 0.291 68 V C -0.288 175.793 176.094 -0.022 0.000 1.018 68 V CA -0.635 61.647 62.300 -0.031 0.000 0.842 68 V CB 1.523 33.315 31.823 -0.052 0.000 0.996 68 V HN 0.587 nan 8.190 nan 0.000 0.426 69 S N 3.715 119.408 115.700 -0.013 0.000 2.454 69 S HA 0.729 5.199 4.470 -0.000 0.000 0.306 69 S C -0.882 173.715 174.600 -0.006 0.000 1.100 69 S CA -0.614 57.585 58.200 -0.002 0.000 1.087 69 S CB 1.038 64.243 63.200 0.008 0.000 1.019 69 S HN 1.025 nan 8.310 nan 0.000 0.480 70 D N 1.666 122.065 120.400 -0.001 0.000 2.559 70 D HA 0.364 5.004 4.640 -0.000 0.000 0.250 70 D C -0.416 175.885 176.300 0.001 0.000 1.135 70 D CA -0.796 53.200 54.000 -0.006 0.000 0.955 70 D CB 0.558 41.348 40.800 -0.016 0.000 1.442 70 D HN 0.340 nan 8.370 nan 0.000 0.471 71 N N -0.221 118.476 118.700 -0.005 0.000 2.458 71 N HA 0.244 4.983 4.740 -0.000 0.000 0.274 71 N C 0.459 175.962 175.510 -0.011 0.000 1.242 71 N CA -0.535 52.513 53.050 -0.005 0.000 0.904 71 N CB 0.465 38.947 38.487 -0.008 0.000 1.206 71 N HN 0.523 nan 8.380 nan 0.000 0.510 72 G N 0.080 108.875 108.800 -0.009 0.000 2.486 72 G HA2 0.059 4.019 3.960 -0.000 0.000 0.272 72 G HA3 0.059 4.019 3.960 -0.000 0.000 0.272 72 G C 1.302 176.189 174.900 -0.021 0.000 1.426 72 G CA -0.033 45.059 45.100 -0.013 0.000 1.058 72 G HN 0.517 nan 8.290 nan 0.000 0.531 73 C N -1.467 117.818 119.300 -0.024 0.000 2.437 73 C HA 0.471 4.931 4.460 -0.000 0.000 0.283 73 C C 1.660 176.627 174.990 -0.038 0.000 1.424 73 C CA -0.074 58.902 59.018 -0.069 0.000 1.782 73 C CB -1.822 25.894 27.740 -0.040 0.000 1.833 73 C HN 2.074 nan 8.230 nan 0.000 0.532 74 G N -0.251 108.581 108.800 0.053 0.000 2.828 74 G HA2 0.029 3.989 3.960 -0.000 0.000 0.463 74 G HA3 0.029 3.989 3.960 -0.000 0.000 0.463 74 G C -0.820 174.222 174.900 0.236 0.000 1.394 74 G CA -0.280 44.898 45.100 0.130 0.000 0.862 74 G HN 1.057 nan 8.290 nan 0.000 0.540 75 V N 0.647 120.728 119.914 0.278 0.000 2.417 75 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 75 V C 0.645 176.869 176.094 0.216 0.000 1.024 75 V CA -0.505 61.964 62.300 0.282 0.000 0.861 75 V CB 1.579 33.607 31.823 0.343 0.000 0.985 75 V HN 0.831 nan 8.190 nan 0.000 0.436 76 E N 2.132 122.295 120.200 -0.062 0.000 2.373 76 E HA 0.056 4.406 4.350 -0.000 0.000 0.267 76 E C 0.993 177.249 176.600 -0.574 0.000 1.032 76 E CA 0.054 56.242 56.400 -0.353 0.000 0.889 76 E CB 0.887 30.298 29.700 -0.482 0.000 0.984 76 E HN 0.785 nan 8.360 nan 0.000 0.425 77 E N 2.906 122.607 120.200 -0.832 0.000 2.130 77 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 77 E C 0.914 176.998 176.600 -0.861 0.000 0.998 77 E CA 1.417 56.917 56.400 -1.501 0.000 0.806 77 E CB 0.187 29.421 29.700 -0.776 0.000 0.738 77 E HN 0.556 nan 8.360 nan 0.000 0.459 78 E N -0.177 119.754 120.200 -0.448 0.000 2.333 78 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 78 E C 0.933 177.437 176.600 -0.161 0.000 1.007 78 E CA 0.556 56.813 56.400 -0.239 0.000 0.845 78 E CB 0.024 29.621 29.700 -0.172 0.000 0.766 78 E HN 0.277 nan 8.360 nan 0.000 0.507 79 N N -0.323 118.269 118.700 -0.180 0.000 2.214 79 N HA 0.042 4.782 4.740 -0.000 0.000 0.214 79 N C 0.658 176.262 175.510 0.157 0.000 1.132 79 N CA 0.018 53.059 53.050 -0.016 0.000 0.856 79 N CB 0.295 38.778 38.487 -0.007 0.000 1.020 79 N HN 0.036 nan 8.380 nan 0.000 0.509 80 F N 2.374 122.349 119.950 0.042 0.000 2.026 80 F HA -0.088 4.439 4.527 -0.000 0.000 0.296 80 F C 2.287 178.163 175.800 0.127 0.000 1.133 80 F CA 0.942 58.992 58.000 0.083 0.000 1.188 80 F CB -0.775 38.258 39.000 0.055 0.000 0.968 80 F HN 0.089 nan 8.300 nan 0.000 0.476 81 E N -0.505 119.879 120.200 0.307 0.000 2.160 81 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 81 E C 2.370 179.075 176.600 0.175 0.000 0.991 81 E CA 0.994 57.525 56.400 0.219 0.000 0.810 81 E CB -0.616 29.167 29.700 0.140 0.000 0.742 81 E HN 0.452 nan 8.360 nan 0.000 0.466 82 G N 0.992 109.877 108.800 0.141 0.000 2.679 82 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 82 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 82 G C 1.488 176.436 174.900 0.081 0.000 1.137 82 G CA -0.096 45.059 45.100 0.092 0.000 0.787 82 G HN 0.105 nan 8.290 nan 0.000 0.534 83 L N 0.976 122.267 121.223 0.114 0.000 2.187 83 L HA -0.041 4.299 4.340 -0.000 0.000 0.213 83 L C 2.263 179.101 176.870 -0.053 0.000 1.100 83 L CA 1.564 56.429 54.840 0.042 0.000 0.765 83 L CB -0.218 41.876 42.059 0.058 0.000 0.904 83 L HN 0.367 nan 8.230 nan 0.000 0.437 84 T N -3.110 111.422 114.554 -0.037 0.000 3.313 84 T HA 0.494 4.843 4.350 -0.000 0.000 0.263 84 T C -0.058 174.642 174.700 0.001 0.000 0.983 84 T CA -0.345 61.715 62.100 -0.067 0.000 0.963 84 T CB -0.164 68.634 68.868 -0.116 0.000 1.141 84 T HN -0.025 nan 8.240 nan 0.000 0.526 97 D N 1.888 122.309 120.400 0.035 0.000 2.401 97 D HA 0.170 4.810 4.640 -0.000 0.000 0.254 97 D C 1.020 177.347 176.300 0.044 0.000 1.192 97 D CA 0.161 54.186 54.000 0.042 0.000 0.885 97 D CB 1.091 41.915 40.800 0.040 0.000 1.147 97 D HN 0.553 nan 8.370 nan 0.000 0.478 98 L N 2.282 123.538 121.223 0.054 0.000 2.591 98 L HA -0.026 4.314 4.340 -0.000 0.000 0.228 98 L C 1.985 178.893 176.870 0.063 0.000 1.133 98 L CA 0.383 55.255 54.840 0.053 0.000 0.880 98 L CB 0.179 42.273 42.059 0.059 0.000 1.033 98 L HN 0.310 nan 8.230 nan 0.000 0.450 99 T N -1.117 113.479 114.554 0.070 0.000 3.060 99 T HA 0.042 4.391 4.350 -0.000 0.000 0.249 99 T C 1.437 176.172 174.700 0.058 0.000 1.079 99 T CA 0.528 62.676 62.100 0.081 0.000 1.013 99 T CB 0.172 69.090 68.868 0.084 0.000 0.975 99 T HN 0.325 nan 8.240 nan 0.000 0.518 100 Q N -0.019 119.808 119.800 0.045 0.000 2.159 100 Q HA 0.208 4.548 4.340 -0.000 0.000 0.217 100 Q C 1.696 177.712 176.000 0.026 0.000 0.818 100 Q CA -0.030 55.794 55.803 0.034 0.000 1.008 100 Q CB 0.736 29.491 28.738 0.029 0.000 1.148 100 Q HN 0.297 nan 8.270 nan 0.000 0.491 101 V N 1.034 120.965 119.914 0.027 0.000 2.332 101 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 101 V C 0.834 176.936 176.094 0.013 0.000 1.055 101 V CA 1.809 64.120 62.300 0.017 0.000 1.038 101 V CB -0.059 31.772 31.823 0.014 0.000 0.651 101 V HN 0.317 nan 8.190 nan 0.000 0.450 102 E N -1.034 119.177 120.200 0.020 0.000 2.227 102 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 102 E C -0.680 175.934 176.600 0.024 0.000 0.907 102 E CA -0.237 56.172 56.400 0.016 0.000 0.786 102 E CB 2.255 31.969 29.700 0.024 0.000 1.191 102 E HN 0.173 nan 8.360 nan 0.000 0.411 103 T N 1.902 116.459 114.554 0.005 0.000 2.879 103 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 103 T C -1.361 173.330 174.700 -0.014 0.000 0.993 103 T CA -0.626 61.480 62.100 0.010 0.000 0.975 103 T CB 0.320 69.179 68.868 -0.016 0.000 0.981 103 T HN 0.365 nan 8.240 nan 0.000 0.439 104 F N 4.974 124.866 119.950 -0.097 0.000 2.443 104 F HA 0.542 5.069 4.527 -0.000 0.000 0.353 104 F C 1.032 176.715 175.800 -0.194 0.000 1.101 104 F CA 1.426 59.348 58.000 -0.131 0.000 1.226 104 F CB 0.132 39.077 39.000 -0.092 0.000 1.140 104 F HN 1.114 nan 8.300 nan 0.000 0.557 105 G N 4.860 112.879 108.800 -1.301 0.000 2.697 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 105 G C -0.401 173.965 174.900 -0.889 0.000 1.346 105 G CA 0.085 44.524 45.100 -1.101 0.000 0.887 105 G HN 0.764 nan 8.290 nan 0.000 0.569 106 F N -0.214 119.648 119.950 -0.148 0.000 2.698 106 F HA 0.429 4.955 4.527 -0.000 0.000 0.304 106 F C 2.008 177.783 175.800 -0.041 0.000 1.108 106 F CA -0.260 57.692 58.000 -0.081 0.000 1.263 106 F CB 0.711 39.668 39.000 -0.071 0.000 1.013 106 F HN 0.250 nan 8.300 nan 0.000 0.532 107 R N -0.021 120.530 120.500 0.084 0.000 2.613 107 R HA 0.316 4.656 4.340 -0.000 0.000 0.361 107 R C 1.507 177.831 176.300 0.040 0.000 1.072 107 R CA 0.394 56.536 56.100 0.070 0.000 1.089 107 R CB 0.519 30.860 30.300 0.069 0.000 1.343 107 R HN 0.385 nan 8.270 nan 0.000 0.571 108 G N 1.218 110.032 108.800 0.025 0.000 2.382 108 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.259 108 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.259 108 G C 0.149 175.061 174.900 0.021 0.000 1.009 108 G CA 0.743 45.854 45.100 0.018 0.000 0.625 108 G HN 0.437 nan 8.290 nan 0.000 0.541 109 E N -0.907 119.309 120.200 0.026 0.000 2.367 109 E HA 0.654 5.004 4.350 -0.000 0.000 0.273 109 E C 1.138 177.761 176.600 0.039 0.000 0.903 109 E CA -0.430 55.984 56.400 0.025 0.000 0.764 109 E CB 1.644 31.350 29.700 0.010 0.000 1.252 109 E HN 0.431 nan 8.360 nan 0.000 0.446 110 A N 2.480 125.318 122.820 0.030 0.000 1.859 110 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 110 A C 1.885 179.466 177.584 -0.006 0.000 1.242 110 A CA 1.837 53.885 52.037 0.019 0.000 0.661 110 A CB -0.975 17.999 19.000 -0.043 0.000 0.842 110 A HN 0.658 nan 8.150 nan 0.000 0.455 111 L N 0.218 121.404 121.223 -0.062 0.000 2.042 111 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 111 L C 3.051 179.852 176.870 -0.116 0.000 1.076 111 L CA 1.825 56.589 54.840 -0.126 0.000 0.749 111 L CB -0.736 41.211 42.059 -0.186 0.000 0.893 111 L HN 0.679 nan 8.230 nan 0.000 0.432 112 S N -1.280 114.382 115.700 -0.065 0.000 2.355 112 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 112 S C 2.097 176.713 174.600 0.026 0.000 1.031 112 S CA 1.297 59.478 58.200 -0.032 0.000 0.993 112 S CB -0.492 62.705 63.200 -0.006 0.000 0.859 112 S HN 0.301 nan 8.310 nan 0.000 0.453 113 S N 2.225 117.963 115.700 0.064 0.000 2.382 113 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 113 S C 1.820 176.520 174.600 0.166 0.000 1.027 113 S CA 1.206 59.470 58.200 0.106 0.000 0.991 113 S CB -0.593 62.676 63.200 0.114 0.000 0.823 113 S HN 0.414 nan 8.310 nan 0.000 0.469 114 L N 0.611 121.930 121.223 0.161 0.000 2.093 114 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 114 L C 2.500 179.413 176.870 0.072 0.000 1.085 114 L CA 0.784 55.694 54.840 0.118 0.000 0.755 114 L CB -0.663 41.384 42.059 -0.020 0.000 0.904 114 L HN 0.405 nan 8.230 nan 0.000 0.435 115 C N -0.268 119.053 119.300 0.035 0.000 2.425 115 C HA -0.152 4.307 4.460 -0.000 0.000 0.277 115 C C 3.084 178.198 174.990 0.206 0.000 1.280 115 C CA 0.761 59.825 59.018 0.077 0.000 1.744 115 C CB -1.080 26.664 27.740 0.007 0.000 1.989 115 C HN 0.613 nan 8.230 nan 0.000 0.491 116 A N -0.163 122.751 122.820 0.156 0.000 2.014 116 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 116 A C 1.883 179.514 177.584 0.077 0.000 1.163 116 A CA 1.228 53.352 52.037 0.145 0.000 0.652 116 A CB -0.347 18.726 19.000 0.121 0.000 0.808 116 A HN 0.650 nan 8.150 nan 0.000 0.449 117 L N -0.529 120.759 121.223 0.108 0.000 2.640 117 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 117 L C 0.774 177.668 176.870 0.041 0.000 1.123 117 L CA 0.420 55.310 54.840 0.083 0.000 0.900 117 L CB 0.059 42.208 42.059 0.149 0.000 1.146 117 L HN 0.505 nan 8.230 nan 0.000 0.484 118 S N -2.964 112.799 115.700 0.106 0.000 2.703 118 S HA 0.375 4.845 4.470 -0.000 0.000 0.273 118 S C -1.705 173.033 174.600 0.230 0.000 1.178 118 S CA -1.045 57.229 58.200 0.123 0.000 0.838 118 S CB 1.805 65.011 63.200 0.010 0.000 1.178 118 S HN -0.077 nan 8.310 nan 0.000 0.494 119 D N 1.239 121.726 120.400 0.146 0.000 2.373 119 D HA 0.521 5.161 4.640 -0.000 0.000 0.227 119 D C -0.785 175.548 176.300 0.055 0.000 1.091 119 D CA -0.105 53.948 54.000 0.088 0.000 0.840 119 D CB 1.706 42.541 40.800 0.058 0.000 1.060 119 D HN 0.394 nan 8.370 nan 0.000 0.502 120 V N 2.694 122.650 119.914 0.069 0.000 2.398 120 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 120 V C 0.436 176.628 176.094 0.163 0.000 1.026 120 V CA -0.303 62.037 62.300 0.066 0.000 0.868 120 V CB 1.767 33.578 31.823 -0.019 0.000 0.982 120 V HN 0.466 nan 8.190 nan 0.000 0.443 121 T N 6.392 120.996 114.554 0.083 0.000 2.841 121 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 121 T C -0.488 174.234 174.700 0.037 0.000 1.000 121 T CA -0.275 61.858 62.100 0.054 0.000 0.977 121 T CB 1.358 70.208 68.868 -0.031 0.000 0.979 121 T HN 0.414 nan 8.240 nan 0.000 0.446 122 I N 2.649 123.240 120.570 0.035 0.000 2.534 122 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 122 I C -0.126 175.917 176.117 -0.124 0.000 1.077 122 I CA -0.836 60.461 61.300 -0.005 0.000 1.051 122 I CB 2.229 40.286 38.000 0.096 0.000 1.234 122 I HN 0.680 nan 8.210 nan 0.000 0.425 123 S N 3.383 119.001 115.700 -0.136 0.000 2.501 123 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 123 S C -0.586 174.004 174.600 -0.017 0.000 1.096 123 S CA -0.558 57.535 58.200 -0.179 0.000 1.063 123 S CB 2.350 65.361 63.200 -0.315 0.000 1.042 123 S HN 0.689 nan 8.310 nan 0.000 0.494 124 T N 0.421 114.998 114.554 0.040 0.000 2.840 124 T HA 0.569 4.919 4.350 -0.000 0.000 0.317 124 T C -1.974 172.836 174.700 0.183 0.000 1.401 124 T CA -0.470 61.698 62.100 0.113 0.000 1.028 124 T CB 1.393 70.335 68.868 0.122 0.000 1.317 124 T HN 1.222 nan 8.240 nan 0.000 0.495 125 C N 4.481 123.890 119.300 0.180 0.000 2.716 125 C HA 0.602 5.062 4.460 -0.000 0.000 0.366 125 C C -0.743 174.349 174.990 0.170 0.000 1.073 125 C CA -0.587 58.542 59.018 0.185 0.000 1.260 125 C CB 0.302 28.121 27.740 0.132 0.000 1.755 125 C HN 1.035 nan 8.230 nan 0.000 0.475 126 H N 3.372 122.499 119.070 0.095 0.000 2.488 126 H HA 0.451 5.007 4.556 -0.000 0.000 0.347 126 H C 0.973 176.324 175.328 0.038 0.000 1.174 126 H CA 0.676 56.758 56.048 0.058 0.000 1.307 126 H CB 2.283 32.069 29.762 0.040 0.000 1.517 126 H HN 0.870 nan 8.280 nan 0.000 0.554 127 A N 2.593 125.212 122.820 -0.334 0.000 1.940 127 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 127 A C 2.378 180.006 177.584 0.072 0.000 1.176 127 A CA 2.187 54.151 52.037 -0.122 0.000 0.631 127 A CB -0.887 17.991 19.000 -0.203 0.000 0.814 127 A HN 0.767 nan 8.150 nan 0.000 0.446 128 S N -0.301 115.584 115.700 0.308 0.000 2.474 128 S HA 0.376 4.846 4.470 -0.000 0.000 0.235 128 S C 0.987 175.663 174.600 0.126 0.000 0.997 128 S CA 0.434 58.763 58.200 0.214 0.000 0.949 128 S CB -0.704 62.621 63.200 0.210 0.000 0.766 128 S HN 0.939 nan 8.310 nan 0.000 0.517 129 A N 1.588 124.497 122.820 0.147 0.000 2.371 129 A HA 0.519 4.839 4.320 -0.000 0.000 0.257 129 A C 1.144 178.770 177.584 0.070 0.000 1.089 129 A CA -0.658 51.435 52.037 0.095 0.000 0.794 129 A CB 0.488 19.566 19.000 0.129 0.000 1.029 129 A HN 0.171 nan 8.150 nan 0.000 0.488 130 K N 0.321 120.753 120.400 0.054 0.000 2.262 130 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 130 K C -0.083 176.543 176.600 0.044 0.000 1.049 130 K CA 0.873 57.184 56.287 0.040 0.000 0.979 130 K CB 0.086 32.604 32.500 0.029 0.000 0.773 130 K HN 0.501 nan 8.250 nan 0.000 0.474 131 V N -0.400 119.553 119.914 0.064 0.000 3.012 131 V HA 0.423 4.542 4.120 -0.000 0.000 0.307 131 V C 0.332 176.495 176.094 0.115 0.000 1.166 131 V CA -1.202 61.140 62.300 0.070 0.000 0.974 131 V CB 1.793 33.652 31.823 0.060 0.000 1.040 131 V HN 0.246 nan 8.190 nan 0.000 0.428 132 G N 1.377 110.252 108.800 0.125 0.000 2.653 132 G HA2 0.580 4.539 3.960 -0.000 0.000 0.265 132 G HA3 0.580 4.539 3.960 -0.000 0.000 0.265 132 G C -0.421 174.605 174.900 0.210 0.000 1.237 132 G CA -0.045 45.167 45.100 0.187 0.000 0.946 132 G HN 0.712 nan 8.290 nan 0.000 0.522 133 T N -0.702 113.966 114.554 0.191 0.000 2.933 133 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 133 T C -0.519 174.117 174.700 -0.106 0.000 1.092 133 T CA -0.632 61.509 62.100 0.068 0.000 1.008 133 T CB 2.082 70.966 68.868 0.026 0.000 1.102 133 T HN 0.566 nan 8.240 nan 0.000 0.469 134 R N 2.793 123.178 120.500 -0.191 0.000 2.387 134 R HA 0.744 5.084 4.340 -0.000 0.000 0.314 134 R C -1.096 175.007 176.300 -0.328 0.000 0.958 134 R CA -0.540 55.339 56.100 -0.369 0.000 0.846 134 R CB 0.512 30.500 30.300 -0.521 0.000 1.147 134 R HN 0.570 nan 8.270 nan 0.000 0.447 138 D N -0.128 120.304 120.400 0.053 0.000 2.451 138 D HA 0.203 4.842 4.640 -0.000 0.000 0.259 138 D C 0.803 177.060 176.300 -0.072 0.000 1.201 138 D CA -0.193 53.741 54.000 -0.110 0.000 1.028 138 D CB 0.398 41.156 40.800 -0.071 0.000 1.095 138 D HN 0.543 nan 8.370 nan 0.000 0.539 139 H N -0.946 118.166 119.070 0.070 0.000 2.545 139 H HA 0.018 4.574 4.556 -0.000 0.000 0.282 139 H C 0.514 175.877 175.328 0.058 0.000 1.020 139 H CA 0.727 56.811 56.048 0.060 0.000 1.243 139 H CB -0.414 29.376 29.762 0.048 0.000 1.377 139 H HN 0.513 nan 8.280 nan 0.000 0.581 140 N N -0.432 118.354 118.700 0.143 0.000 2.336 140 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 140 N C 1.016 176.587 175.510 0.101 0.000 1.113 140 N CA 0.370 53.484 53.050 0.107 0.000 0.858 140 N CB 0.778 39.313 38.487 0.081 0.000 0.970 140 N HN 0.353 nan 8.380 nan 0.000 0.471 141 G N 1.110 109.983 108.800 0.122 0.000 2.143 141 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 141 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 141 G C -0.163 174.892 174.900 0.257 0.000 0.981 141 G CA -0.025 45.155 45.100 0.134 0.000 0.665 141 G HN 0.249 nan 8.290 nan 0.000 0.528 142 K N -0.065 120.458 120.400 0.204 0.000 2.143 142 K HA 0.593 4.913 4.320 -0.000 0.000 0.272 142 K C 0.686 177.345 176.600 0.099 0.000 1.001 142 K CA -0.829 55.551 56.287 0.154 0.000 0.915 142 K CB 1.479 34.022 32.500 0.071 0.000 1.047 142 K HN 0.222 nan 8.250 nan 0.000 0.458 143 I N 4.066 124.619 120.570 -0.028 0.000 2.517 143 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 143 I C 1.327 177.318 176.117 -0.211 0.000 1.106 143 I CA 0.192 61.302 61.300 -0.316 0.000 1.402 143 I CB 0.335 38.146 38.000 -0.315 0.000 1.399 143 I HN 0.602 nan 8.210 nan 0.000 0.535 144 I N 4.659 125.080 120.570 -0.250 0.000 2.400 144 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 144 I C 0.988 177.009 176.117 -0.161 0.000 1.109 144 I CA 0.927 62.131 61.300 -0.160 0.000 1.425 144 I CB 0.013 37.925 38.000 -0.146 0.000 1.094 144 I HN 0.636 nan 8.210 nan 0.000 0.425 145 Q N 0.400 120.065 119.800 -0.225 0.000 2.421 145 Q HA 0.460 4.800 4.340 -0.000 0.000 0.280 145 Q C -0.996 174.861 176.000 -0.238 0.000 1.085 145 Q CA -0.726 54.963 55.803 -0.189 0.000 0.807 145 Q CB 3.155 31.796 28.738 -0.162 0.000 1.405 145 Q HN -0.047 nan 8.270 nan 0.000 0.419 146 K N 1.524 121.827 120.400 -0.163 0.000 2.695 146 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 146 K C -1.681 174.871 176.600 -0.079 0.000 1.016 146 K CA -0.155 56.041 56.287 -0.152 0.000 0.928 146 K CB 1.224 33.665 32.500 -0.099 0.000 1.235 146 K HN 0.748 nan 8.250 nan 0.000 0.467 147 T N 0.647 115.155 114.554 -0.077 0.000 2.907 147 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 147 T C -2.812 171.910 174.700 0.037 0.000 1.043 147 T CA -2.152 59.939 62.100 -0.016 0.000 1.003 147 T CB 1.711 70.570 68.868 -0.014 0.000 1.084 147 T HN 0.306 nan 8.240 nan 0.000 0.483 148 P HA 0.161 nan 4.420 nan 0.000 0.268 148 P C -1.546 175.860 177.300 0.177 0.000 1.204 148 P CA -0.061 63.101 63.100 0.103 0.000 0.768 148 P CB 0.104 31.846 31.700 0.068 0.000 0.842 149 Y N 4.839 125.144 120.300 0.008 0.000 2.359 149 Y HA 0.347 4.897 4.550 -0.000 0.000 0.336 149 Y C -2.665 173.243 175.900 0.013 0.000 1.098 149 Y CA -2.635 55.466 58.100 0.002 0.000 1.272 149 Y CB 1.553 40.006 38.460 -0.011 0.000 1.112 149 Y HN 0.249 nan 8.280 nan 0.000 0.481 150 P HA 0.245 nan 4.420 nan 0.000 0.269 150 P C -1.140 176.021 177.300 -0.231 0.000 1.263 150 P CA 0.326 63.350 63.100 -0.128 0.000 0.813 150 P CB 0.247 31.880 31.700 -0.111 0.000 0.868 151 R N 3.698 124.138 120.500 -0.100 0.000 2.764 151 R HA 0.742 5.082 4.340 -0.000 0.000 0.270 151 R C -2.876 173.423 176.300 -0.000 0.000 1.014 151 R CA -2.116 53.939 56.100 -0.075 0.000 0.904 151 R CB 0.074 30.387 30.300 0.021 0.000 1.236 151 R HN 0.100 nan 8.270 nan 0.000 0.466 152 P HA 0.085 nan 4.420 nan 0.000 0.274 152 P C -0.852 176.465 177.300 0.027 0.000 1.246 152 P CA -0.602 62.503 63.100 0.009 0.000 0.795 152 P CB 0.688 32.388 31.700 0.000 0.000 1.006 153 R N 0.225 120.733 120.500 0.014 0.000 2.537 153 R HA 0.345 4.685 4.340 -0.000 0.000 0.281 153 R C 0.480 176.789 176.300 0.016 0.000 0.988 153 R CA 1.507 57.613 56.100 0.009 0.000 1.077 153 R CB -0.718 29.565 30.300 -0.027 0.000 0.932 153 R HN 0.897 nan 8.270 nan 0.000 0.409 154 G N 1.476 110.296 108.800 0.033 0.000 2.359 154 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.303 154 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.303 154 G C -1.434 173.500 174.900 0.058 0.000 1.293 154 G CA -0.689 44.432 45.100 0.034 0.000 0.964 154 G HN 0.581 nan 8.290 nan 0.000 0.531 155 T N 0.234 114.814 114.554 0.044 0.000 2.912 155 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 155 T C -0.755 173.959 174.700 0.023 0.000 1.052 155 T CA -0.348 61.777 62.100 0.042 0.000 0.996 155 T CB 2.034 70.925 68.868 0.038 0.000 1.070 155 T HN 0.744 nan 8.240 nan 0.000 0.465 156 T N 2.186 116.750 114.554 0.017 0.000 2.840 156 T HA 0.555 4.904 4.350 -0.000 0.000 0.287 156 T C -0.545 174.144 174.700 -0.018 0.000 0.991 156 T CA -0.499 61.602 62.100 0.002 0.000 0.964 156 T CB 1.094 69.972 68.868 0.017 0.000 0.954 156 T HN 0.374 nan 8.240 nan 0.000 0.438 157 V N 3.322 123.220 119.914 -0.027 0.000 2.417 157 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 157 V C -0.025 176.046 176.094 -0.038 0.000 1.024 157 V CA -0.678 61.599 62.300 -0.038 0.000 0.861 157 V CB 1.780 33.568 31.823 -0.057 0.000 0.985 157 V HN 0.940 nan 8.190 nan 0.000 0.436 158 S N 3.794 119.475 115.700 -0.032 0.000 2.449 158 S HA 0.608 5.077 4.470 -0.000 0.000 0.310 158 S C -0.413 174.171 174.600 -0.027 0.000 1.096 158 S CA -0.545 57.639 58.200 -0.026 0.000 1.095 158 S CB 1.721 64.909 63.200 -0.021 0.000 1.007 158 S HN 0.441 nan 8.310 nan 0.000 0.474 159 V N 4.177 124.070 119.914 -0.035 0.000 2.313 159 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 159 V C 0.001 176.087 176.094 -0.013 0.000 1.017 159 V CA -0.554 61.720 62.300 -0.042 0.000 0.823 159 V CB 1.153 32.918 31.823 -0.097 0.000 1.010 159 V HN 0.857 nan 8.190 nan 0.000 0.443 160 Q N 4.254 124.061 119.800 0.011 0.000 2.271 160 Q HA 0.363 4.703 4.340 -0.000 0.000 0.258 160 Q C -0.446 175.589 176.000 0.058 0.000 0.936 160 Q CA -0.514 55.310 55.803 0.036 0.000 0.909 160 Q CB 0.897 29.655 28.738 0.034 0.000 1.253 160 Q HN 0.642 nan 8.270 nan 0.000 0.440 161 Q N 1.509 121.362 119.800 0.088 0.000 2.453 161 Q HA -0.214 4.126 4.340 -0.000 0.000 0.330 161 Q C -0.748 175.329 176.000 0.127 0.000 1.417 161 Q CA 0.388 56.269 55.803 0.131 0.000 0.902 161 Q CB -1.695 27.099 28.738 0.094 0.000 1.154 161 Q HN 0.673 nan 8.270 nan 0.000 0.395 162 L N 0.279 121.555 121.223 0.087 0.000 2.540 162 L HA 0.005 4.345 4.340 -0.000 0.000 0.276 162 L C 0.785 177.671 176.870 0.026 0.000 1.212 162 L CA 1.213 55.965 54.840 -0.146 0.000 0.893 162 L CB -0.321 41.490 42.059 -0.413 0.000 1.138 162 L HN 0.434 nan 8.230 nan 0.000 0.491 163 F N 1.120 121.160 119.950 0.151 0.000 2.656 163 F HA -0.326 4.201 4.527 -0.000 0.000 0.381 163 F C 1.962 177.844 175.800 0.137 0.000 0.603 163 F CA 1.113 59.208 58.000 0.159 0.000 1.335 163 F CB -2.513 36.602 39.000 0.192 0.000 1.836 163 F HN 0.639 nan 8.300 nan 0.000 0.290 164 S N -0.368 115.439 115.700 0.178 0.000 2.420 164 S HA -0.242 4.228 4.470 -0.000 0.000 0.237 164 S C 1.890 176.459 174.600 -0.052 0.000 1.023 164 S CA 1.791 59.949 58.200 -0.071 0.000 0.991 164 S CB -0.890 62.267 63.200 -0.071 0.000 0.792 164 S HN 0.703 nan 8.310 nan 0.000 0.488 165 T N -0.984 113.548 114.554 -0.037 0.000 3.113 165 T HA 0.320 4.670 4.350 -0.000 0.000 0.256 165 T C 0.600 175.294 174.700 -0.011 0.000 1.131 165 T CA 0.050 62.093 62.100 -0.096 0.000 1.074 165 T CB -0.406 68.312 68.868 -0.251 0.000 0.944 165 T HN 0.405 nan 8.240 nan 0.000 0.516 166 L N 1.582 122.851 121.223 0.077 0.000 2.495 166 L HA 0.351 4.691 4.340 -0.000 0.000 0.248 166 L C -1.941 174.999 176.870 0.116 0.000 1.229 166 L CA -2.283 52.608 54.840 0.086 0.000 0.942 166 L CB 1.960 44.092 42.059 0.122 0.000 1.242 166 L HN -0.059 nan 8.230 nan 0.000 0.484 167 P HA -0.234 nan 4.420 nan 0.000 0.218 167 P C 1.751 179.130 177.300 0.133 0.000 1.154 167 P CA 1.222 64.385 63.100 0.105 0.000 0.872 167 P CB 0.364 32.094 31.700 0.051 0.000 0.790 168 V N -0.422 119.535 119.914 0.072 0.000 2.307 168 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 168 V C 2.627 178.740 176.094 0.031 0.000 1.045 168 V CA 2.030 64.357 62.300 0.045 0.000 1.024 168 V CB -1.003 30.828 31.823 0.014 0.000 0.651 168 V HN 0.015 nan 8.190 nan 0.000 0.449 169 R N -0.136 120.364 120.500 0.001 0.000 2.092 169 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 169 R C 2.383 178.648 176.300 -0.058 0.000 1.119 169 R CA 1.813 57.841 56.100 -0.120 0.000 0.970 169 R CB -1.065 29.080 30.300 -0.258 0.000 0.864 169 R HN 0.706 nan 8.270 nan 0.000 0.440 170 H N 0.068 119.166 119.070 0.047 0.000 2.352 170 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 170 H C 1.254 176.706 175.328 0.206 0.000 1.097 170 H CA 1.684 57.873 56.048 0.236 0.000 1.311 170 H CB 0.264 30.170 29.762 0.240 0.000 1.377 170 H HN 0.006 nan 8.280 nan 0.000 0.504 171 K N 1.206 121.666 120.400 0.099 0.000 2.057 171 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 171 K C 2.216 178.802 176.600 -0.024 0.000 1.050 171 K CA 1.263 57.558 56.287 0.012 0.000 0.935 171 K CB -0.397 32.141 32.500 0.063 0.000 0.715 171 K HN 0.538 nan 8.250 nan 0.000 0.439 172 E N -0.607 119.594 120.200 0.002 0.000 2.085 172 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 172 E C 1.911 178.533 176.600 0.035 0.000 0.994 172 E CA 0.960 57.358 56.400 -0.003 0.000 0.801 172 E CB -0.228 29.458 29.700 -0.023 0.000 0.743 172 E HN 0.185 nan 8.360 nan 0.000 0.453 173 F N 1.857 121.729 119.950 -0.131 0.000 2.095 173 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 173 F C 2.121 177.881 175.800 -0.067 0.000 1.104 173 F CA 1.941 59.898 58.000 -0.071 0.000 1.232 173 F CB -0.580 38.432 39.000 0.020 0.000 0.987 173 F HN 0.060 nan 8.300 nan 0.000 0.475 174 Q N -0.089 119.532 119.800 -0.300 0.000 2.050 174 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 174 Q C 2.349 178.206 176.000 -0.239 0.000 0.980 174 Q CA 1.797 57.370 55.803 -0.382 0.000 0.840 174 Q CB -0.305 28.258 28.738 -0.291 0.000 0.898 174 Q HN 0.421 nan 8.270 nan 0.000 0.424 175 R N 0.511 120.926 120.500 -0.141 0.000 2.120 175 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 175 R C 0.959 177.200 176.300 -0.097 0.000 1.123 175 R CA 0.932 56.973 56.100 -0.098 0.000 0.975 175 R CB -0.072 30.195 30.300 -0.056 0.000 0.866 175 R HN 0.257 nan 8.270 nan 0.000 0.446 176 N N 0.602 119.251 118.700 -0.084 0.000 2.273 176 N HA 0.006 4.746 4.740 -0.000 0.000 0.231 176 N C 0.950 176.413 175.510 -0.078 0.000 1.134 176 N CA 0.017 53.034 53.050 -0.056 0.000 0.856 176 N CB 0.615 39.101 38.487 -0.002 0.000 1.068 176 N HN 0.088 nan 8.380 nan 0.000 0.510 177 I N 1.549 122.001 120.570 -0.196 0.000 2.264 177 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 177 I C 1.989 177.967 176.117 -0.231 0.000 1.111 177 I CA 1.561 62.692 61.300 -0.283 0.000 1.382 177 I CB 0.140 37.854 38.000 -0.478 0.000 1.060 177 I HN -0.100 nan 8.210 nan 0.000 0.418 178 K N 0.655 120.909 120.400 -0.243 0.000 2.009 178 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 178 K C 2.070 178.658 176.600 -0.020 0.000 1.049 178 K CA 1.354 57.535 56.287 -0.177 0.000 0.929 178 K CB -0.608 31.808 32.500 -0.141 0.000 0.714 178 K HN 0.311 nan 8.250 nan 0.000 0.440 179 K N 1.179 121.573 120.400 -0.011 0.000 2.057 179 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 179 K C 1.988 178.626 176.600 0.063 0.000 1.050 179 K CA 0.894 57.195 56.287 0.024 0.000 0.935 179 K CB -0.089 32.418 32.500 0.011 0.000 0.715 179 K HN 0.237 nan 8.250 nan 0.000 0.439 180 E N 0.053 120.313 120.200 0.099 0.000 2.051 180 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 180 E C 2.037 178.757 176.600 0.199 0.000 0.991 180 E CA 1.031 57.539 56.400 0.180 0.000 0.799 180 E CB -0.323 29.573 29.700 0.325 0.000 0.748 180 E HN 0.319 nan 8.360 nan 0.000 0.449 181 Y N 1.360 121.696 120.300 0.059 0.000 2.200 181 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 181 Y C 2.300 178.228 175.900 0.047 0.000 1.137 181 Y CA 1.468 59.611 58.100 0.072 0.000 1.163 181 Y CB -0.374 38.105 38.460 0.031 0.000 0.988 181 Y HN 0.002 nan 8.280 nan 0.000 0.518 182 A N 0.339 123.208 122.820 0.080 0.000 1.908 182 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 182 A C 1.540 179.086 177.584 -0.063 0.000 1.181 182 A CA 1.276 53.308 52.037 -0.008 0.000 0.627 182 A CB -0.674 18.353 19.000 0.045 0.000 0.818 182 A HN 0.341 nan 8.150 nan 0.000 0.445 186 Q N 1.306 121.007 119.800 -0.165 0.000 2.084 186 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 186 Q C 1.952 178.042 176.000 0.150 0.000 0.978 186 Q CA 2.745 58.580 55.803 0.053 0.000 0.844 186 Q CB -0.393 28.365 28.738 0.033 0.000 0.898 186 Q HN 0.527 nan 8.270 nan 0.000 0.426 187 V N 0.254 120.202 119.914 0.056 0.000 2.358 187 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 187 V C 2.171 178.357 176.094 0.152 0.000 1.047 187 V CA 1.469 63.830 62.300 0.101 0.000 1.035 187 V CB -0.608 31.269 31.823 0.090 0.000 0.658 187 V HN 0.352 nan 8.190 nan 0.000 0.452 188 L N -0.277 120.985 121.223 0.066 0.000 2.046 188 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 188 L C 2.354 179.304 176.870 0.133 0.000 1.077 188 L CA 2.018 56.907 54.840 0.082 0.000 0.747 188 L CB -0.905 41.133 42.059 -0.034 0.000 0.896 188 L HN 0.430 nan 8.230 nan 0.000 0.432 189 H N -1.540 117.537 119.070 0.012 0.000 2.353 189 H HA -0.121 4.434 4.556 -0.000 0.000 0.300 189 H C 2.136 177.307 175.328 -0.260 0.000 1.090 189 H CA 0.713 56.677 56.048 -0.140 0.000 1.327 189 H CB 0.099 29.826 29.762 -0.058 0.000 1.383 189 H HN 0.518 nan 8.280 nan 0.000 0.508 190 A N 0.779 123.607 122.820 0.014 0.000 1.877 190 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 190 A C 1.883 179.528 177.584 0.102 0.000 1.186 190 A CA 1.511 53.552 52.037 0.006 0.000 0.620 190 A CB -0.931 18.068 19.000 -0.002 0.000 0.822 190 A HN 0.394 nan 8.150 nan 0.000 0.443 191 Y N -0.586 119.801 120.300 0.144 0.000 2.293 191 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 191 Y C 2.830 178.744 175.900 0.023 0.000 1.137 191 Y CA 0.767 58.930 58.100 0.105 0.000 1.202 191 Y CB -0.859 37.642 38.460 0.069 0.000 0.990 191 Y HN 0.396 nan 8.280 nan 0.000 0.537 192 C N -0.297 119.077 119.300 0.123 0.000 2.432 192 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 192 C C 2.742 177.704 174.990 -0.046 0.000 1.249 192 C CA 0.794 59.822 59.018 0.016 0.000 1.725 192 C CB -1.259 26.455 27.740 -0.042 0.000 2.028 192 C HN 0.490 nan 8.230 nan 0.000 0.477 193 I N 0.270 120.782 120.570 -0.096 0.000 2.179 193 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 193 I C 2.274 178.304 176.117 -0.144 0.000 1.088 193 I CA 1.618 62.840 61.300 -0.129 0.000 1.357 193 I CB -0.340 37.563 38.000 -0.161 0.000 1.051 193 I HN 0.238 nan 8.210 nan 0.000 0.409 194 I N -0.004 120.456 120.570 -0.184 0.000 3.059 194 I HA -0.063 4.107 4.170 -0.000 0.000 0.270 194 I C 1.294 177.342 176.117 -0.114 0.000 1.238 194 I CA 0.952 62.068 61.300 -0.307 0.000 1.478 194 I CB -0.030 37.628 38.000 -0.571 0.000 1.097 194 I HN -0.058 nan 8.210 nan 0.000 0.455 195 S N 2.528 118.218 115.700 -0.017 0.000 4.120 195 S HA 0.483 4.953 4.470 -0.000 0.000 0.196 195 S C 0.544 175.134 174.600 -0.016 0.000 1.447 195 S CA -0.219 57.988 58.200 0.012 0.000 0.939 195 S CB -0.654 62.581 63.200 0.058 0.000 1.496 195 S HN 0.382 nan 8.310 nan 0.000 0.460 196 A N 1.017 123.818 122.820 -0.032 0.000 2.498 196 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 196 A C 1.526 179.098 177.584 -0.020 0.000 1.068 196 A CA 0.273 52.292 52.037 -0.029 0.000 0.766 196 A CB -0.427 18.556 19.000 -0.029 0.000 1.003 196 A HN 1.270 nan 8.150 nan 0.000 0.497 197 G N 0.845 109.634 108.800 -0.019 0.000 2.199 197 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 197 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 197 G C 0.094 174.985 174.900 -0.015 0.000 0.982 197 G CA 0.429 45.520 45.100 -0.016 0.000 0.632 197 G HN 0.873 nan 8.290 nan 0.000 0.529 198 I N 0.892 121.453 120.570 -0.014 0.000 2.404 198 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 198 I C 0.495 176.603 176.117 -0.016 0.000 0.992 198 I CA -0.929 60.363 61.300 -0.013 0.000 1.149 198 I CB 1.623 39.618 38.000 -0.008 0.000 1.315 198 I HN -0.049 nan 8.210 nan 0.000 0.446 199 R N 5.208 125.698 120.500 -0.016 0.000 2.210 199 R HA 0.486 4.826 4.340 -0.000 0.000 0.338 199 R C -1.047 175.244 176.300 -0.016 0.000 1.062 199 R CA -0.419 55.670 56.100 -0.018 0.000 0.902 199 R CB 1.078 31.368 30.300 -0.017 0.000 1.050 199 R HN 0.343 nan 8.270 nan 0.000 0.461 200 V N 2.679 122.584 119.914 -0.016 0.000 2.459 200 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 200 V C -0.049 176.039 176.094 -0.011 0.000 1.029 200 V CA -0.592 61.701 62.300 -0.011 0.000 0.874 200 V CB 1.679 33.500 31.823 -0.002 0.000 0.985 200 V HN 0.911 nan 8.190 nan 0.000 0.438 201 S N 3.232 118.928 115.700 -0.007 0.000 2.599 201 S HA 0.829 5.299 4.470 -0.000 0.000 0.287 201 S C -0.943 173.659 174.600 0.004 0.000 1.105 201 S CA -0.777 57.421 58.200 -0.003 0.000 0.899 201 S CB 2.022 65.220 63.200 -0.004 0.000 1.100 201 S HN 1.026 nan 8.310 nan 0.000 0.482 202 C N 2.438 121.745 119.300 0.013 0.000 2.931 202 C HA 0.859 5.319 4.460 -0.000 0.000 0.370 202 C C -0.521 174.489 174.990 0.035 0.000 1.071 202 C CA 0.370 59.401 59.018 0.023 0.000 1.266 202 C CB 0.563 28.317 27.740 0.025 0.000 1.691 202 C HN 1.341 nan 8.230 nan 0.000 0.511 203 T N 2.127 116.702 114.554 0.035 0.000 2.916 203 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 203 T C -1.083 173.640 174.700 0.039 0.000 1.055 203 T CA -0.579 61.541 62.100 0.034 0.000 1.009 203 T CB 1.817 70.693 68.868 0.013 0.000 1.118 203 T HN 0.900 nan 8.240 nan 0.000 0.497 204 N N 0.463 119.173 118.700 0.017 0.000 2.336 204 N HA 0.309 5.049 4.740 -0.000 0.000 0.290 204 N C -1.578 173.866 175.510 -0.110 0.000 1.058 204 N CA -0.507 52.520 53.050 -0.039 0.000 0.865 204 N CB 2.366 40.834 38.487 -0.033 0.000 1.581 204 N HN 0.833 nan 8.380 nan 0.000 0.480 205 Q N 3.870 123.591 119.800 -0.132 0.000 2.331 205 Q HA 0.459 4.798 4.340 -0.000 0.000 0.267 205 Q C -1.302 174.587 176.000 -0.185 0.000 1.006 205 Q CA -0.703 55.023 55.803 -0.128 0.000 0.818 205 Q CB 1.025 29.720 28.738 -0.072 0.000 1.276 205 Q HN 0.613 nan 8.270 nan 0.000 0.450 206 L N 4.502 125.612 121.223 -0.189 0.000 2.265 206 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 206 L C 1.025 177.836 176.870 -0.098 0.000 1.033 206 L CA -0.087 54.639 54.840 -0.189 0.000 0.814 206 L CB 0.836 42.771 42.059 -0.206 0.000 1.203 206 L HN 1.074 nan 8.230 nan 0.000 0.423 207 G N 3.331 112.087 108.800 -0.073 0.000 2.611 207 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.301 207 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.301 207 G C 0.431 175.310 174.900 -0.034 0.000 1.233 207 G CA 0.397 45.474 45.100 -0.039 0.000 0.993 207 G HN 0.673 nan 8.290 nan 0.000 0.553 208 Q N 1.301 121.086 119.800 -0.025 0.000 2.246 208 Q HA 0.398 4.737 4.340 -0.000 0.000 0.202 208 Q C 1.596 177.582 176.000 -0.023 0.000 0.883 208 Q CA 0.233 56.024 55.803 -0.020 0.000 0.952 208 Q CB 0.345 29.076 28.738 -0.012 0.000 1.078 208 Q HN 0.825 nan 8.270 nan 0.000 0.493 209 G N 1.478 110.258 108.800 -0.032 0.000 2.631 209 G HA2 0.037 3.996 3.960 -0.000 0.000 0.271 209 G HA3 0.037 3.996 3.960 -0.000 0.000 0.271 209 G C -0.264 174.617 174.900 -0.031 0.000 1.302 209 G CA -0.578 44.503 45.100 -0.032 0.000 1.002 209 G HN 0.243 nan 8.290 nan 0.000 0.519 210 K N -0.930 119.453 120.400 -0.028 0.000 2.126 210 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 210 K C 0.158 176.739 176.600 -0.030 0.000 1.007 210 K CA -0.724 55.550 56.287 -0.023 0.000 0.928 210 K CB 1.126 33.617 32.500 -0.015 0.000 1.013 210 K HN 0.371 nan 8.250 nan 0.000 0.473 211 R N 2.051 122.537 120.500 -0.023 0.000 2.343 211 R HA -0.011 4.329 4.340 -0.000 0.000 0.326 211 R C -0.526 175.764 176.300 -0.016 0.000 1.055 211 R CA 0.028 56.115 56.100 -0.023 0.000 0.961 211 R CB 0.440 30.732 30.300 -0.013 0.000 0.978 211 R HN 0.519 nan 8.270 nan 0.000 0.443 212 Q N 5.680 125.467 119.800 -0.021 0.000 2.235 212 Q HA 0.306 4.645 4.340 -0.000 0.000 0.250 212 Q C -2.198 173.813 176.000 0.018 0.000 0.909 212 Q CA -2.164 53.636 55.803 -0.004 0.000 0.910 212 Q CB 1.530 30.260 28.738 -0.014 0.000 1.223 212 Q HN 0.572 nan 8.270 nan 0.000 0.432 213 P HA 0.094 nan 4.420 nan 0.000 0.281 213 P C -0.067 177.274 177.300 0.067 0.000 1.252 213 P CA -0.021 63.102 63.100 0.038 0.000 0.778 213 P CB 1.288 33.006 31.700 0.029 0.000 0.895 214 V N 3.499 123.457 119.914 0.074 0.000 2.721 214 V HA 0.175 4.295 4.120 -0.000 0.000 0.236 214 V C 1.004 177.155 176.094 0.096 0.000 1.116 214 V CA 0.596 62.960 62.300 0.107 0.000 1.148 214 V CB 0.467 32.358 31.823 0.113 0.000 0.886 214 V HN 0.458 nan 8.190 nan 0.000 0.490 215 V N -1.209 118.741 119.914 0.059 0.000 3.204 215 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 215 V C -2.360 173.732 176.094 -0.002 0.000 1.328 215 V CA -0.449 61.870 62.300 0.032 0.000 1.035 215 V CB 2.014 33.889 31.823 0.087 0.000 1.095 215 V HN 0.422 nan 8.190 nan 0.000 0.442 216 C N 3.915 123.192 119.300 -0.039 0.000 2.989 216 C HA 0.786 5.246 4.460 -0.000 0.000 0.397 216 C C -0.315 174.640 174.990 -0.060 0.000 1.022 216 C CA 0.411 59.407 59.018 -0.037 0.000 1.232 216 C CB 0.722 28.447 27.740 -0.025 0.000 1.638 216 C HN 1.306 nan 8.230 nan 0.000 0.534 217 T N 1.579 116.102 114.554 -0.051 0.000 2.940 217 T HA 0.663 5.013 4.350 -0.000 0.000 0.288 217 T C 0.771 175.446 174.700 -0.041 0.000 1.033 217 T CA 0.167 62.232 62.100 -0.058 0.000 1.033 217 T CB 1.810 70.644 68.868 -0.057 0.000 1.079 217 T HN 1.224 nan 8.240 nan 0.000 0.496 218 G N -1.166 107.609 108.800 -0.041 0.000 3.337 218 G HA2 0.471 4.431 3.960 -0.000 0.000 0.246 218 G HA3 0.471 4.431 3.960 -0.000 0.000 0.246 218 G C 1.091 175.975 174.900 -0.027 0.000 1.131 218 G CA -0.169 44.912 45.100 -0.031 0.000 0.773 218 G HN 1.804 nan 8.290 nan 0.000 0.544 219 G N 0.104 108.887 108.800 -0.027 0.000 2.147 219 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.244 219 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.244 219 G C 0.470 175.356 174.900 -0.023 0.000 1.005 219 G CA 0.150 45.236 45.100 -0.023 0.000 0.713 219 G HN 0.666 nan 8.290 nan 0.000 0.515 220 S N 1.136 116.819 115.700 -0.027 0.000 2.572 220 S HA 0.402 4.872 4.470 -0.000 0.000 0.279 220 S C -0.244 174.343 174.600 -0.021 0.000 1.341 220 S CA -0.214 57.970 58.200 -0.025 0.000 1.043 220 S CB 1.561 64.742 63.200 -0.032 0.000 0.887 220 S HN 0.333 nan 8.310 nan 0.000 0.516 221 P HA 0.008 nan 4.420 nan 0.000 0.229 221 P C 0.159 177.456 177.300 -0.006 0.000 1.160 221 P CA 0.453 63.547 63.100 -0.010 0.000 0.777 221 P CB 0.077 31.773 31.700 -0.006 0.000 0.814 222 S N -1.594 114.104 115.700 -0.004 0.000 2.568 222 S HA 0.417 4.887 4.470 -0.000 0.000 0.302 222 S C 1.064 175.666 174.600 0.005 0.000 1.082 222 S CA -0.816 57.392 58.200 0.014 0.000 1.009 222 S CB 1.158 64.381 63.200 0.038 0.000 1.069 222 S HN -0.185 nan 8.310 nan 0.000 0.500 223 I N 1.424 122.017 120.570 0.038 0.000 2.226 223 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 223 I C 2.710 178.822 176.117 -0.007 0.000 1.100 223 I CA 1.310 62.629 61.300 0.032 0.000 1.374 223 I CB -0.263 37.801 38.000 0.106 0.000 1.057 223 I HN 0.841 nan 8.210 nan 0.000 0.413 224 K N 1.271 121.663 120.400 -0.013 0.000 2.063 224 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 224 K C 1.916 178.391 176.600 -0.209 0.000 1.048 224 K CA 1.816 57.916 56.287 -0.312 0.000 0.928 224 K CB -0.028 32.330 32.500 -0.236 0.000 0.713 224 K HN 0.352 nan 8.250 nan 0.000 0.442 225 E N 0.039 120.176 120.200 -0.105 0.000 2.106 225 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 225 E C 1.888 178.433 176.600 -0.092 0.000 0.984 225 E CA 0.908 57.256 56.400 -0.088 0.000 0.806 225 E CB 0.005 29.672 29.700 -0.054 0.000 0.750 225 E HN 0.335 nan 8.360 nan 0.000 0.458 226 N N 0.858 119.507 118.700 -0.086 0.000 2.166 226 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 226 N C 1.869 177.306 175.510 -0.122 0.000 1.019 226 N CA 0.852 53.843 53.050 -0.098 0.000 0.856 226 N CB -0.137 38.297 38.487 -0.088 0.000 0.993 226 N HN 0.190 nan 8.380 nan 0.000 0.426 227 I N 0.613 121.126 120.570 -0.095 0.000 2.208 227 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 227 I C 2.383 178.473 176.117 -0.044 0.000 1.097 227 I CA 1.363 62.652 61.300 -0.018 0.000 1.363 227 I CB -0.640 37.342 38.000 -0.029 0.000 1.051 227 I HN 0.156 nan 8.210 nan 0.000 0.413 228 G N -0.134 108.606 108.800 -0.101 0.000 2.418 228 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 228 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 228 G C 1.757 176.606 174.900 -0.084 0.000 1.158 228 G CA 0.939 45.986 45.100 -0.087 0.000 0.771 228 G HN 0.363 nan 8.290 nan 0.000 0.545 229 S N -0.112 115.524 115.700 -0.107 0.000 2.368 229 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 229 S C 2.489 176.986 174.600 -0.172 0.000 1.029 229 S CA 1.129 59.262 58.200 -0.112 0.000 0.988 229 S CB -0.155 62.983 63.200 -0.103 0.000 0.838 229 S HN 0.193 nan 8.310 nan 0.000 0.462 230 V N 0.292 120.031 119.914 -0.291 0.000 2.323 230 V HA -0.035 4.084 4.120 -0.000 0.000 0.244 230 V C 1.529 177.238 176.094 -0.643 0.000 1.041 230 V CA 1.602 63.556 62.300 -0.578 0.000 1.025 230 V CB -0.563 30.679 31.823 -0.969 0.000 0.656 230 V HN 0.443 nan 8.190 nan 0.000 0.451 231 F N -0.054 119.826 119.950 -0.117 0.000 2.704 231 F HA 0.602 5.129 4.527 -0.000 0.000 0.304 231 F C 1.167 176.930 175.800 -0.061 0.000 1.094 231 F CA 0.270 58.228 58.000 -0.072 0.000 1.275 231 F CB 0.050 39.035 39.000 -0.026 0.000 1.073 231 F HN 0.254 nan 8.300 nan 0.000 0.586 232 G N 0.584 109.419 108.800 0.057 0.000 2.650 232 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.686 232 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.686 232 G C 0.101 174.995 174.900 -0.010 0.000 1.205 232 G CA -0.693 44.418 45.100 0.019 0.000 0.781 232 G HN 0.156 nan 8.290 nan 0.000 0.648 233 Q N -0.099 119.683 119.800 -0.030 0.000 2.364 233 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 233 Q C 2.561 178.529 176.000 -0.054 0.000 0.970 233 Q CA 1.409 57.182 55.803 -0.051 0.000 0.888 233 Q CB 0.022 28.733 28.738 -0.044 0.000 0.951 233 Q HN 0.645 nan 8.270 nan 0.000 0.469 234 K N 0.813 121.192 120.400 -0.034 0.000 2.097 234 K HA -0.252 4.067 4.320 -0.000 0.000 0.206 234 K C 2.042 178.598 176.600 -0.072 0.000 1.049 234 K CA 1.349 57.614 56.287 -0.037 0.000 0.933 234 K CB 0.129 32.621 32.500 -0.014 0.000 0.717 234 K HN -0.004 nan 8.250 nan 0.000 0.442 235 Q N 1.068 120.813 119.800 -0.091 0.000 2.170 235 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 235 Q C 1.842 177.664 176.000 -0.296 0.000 0.976 235 Q CA 1.376 57.059 55.803 -0.201 0.000 0.858 235 Q CB -0.130 28.487 28.738 -0.203 0.000 0.907 235 Q HN 0.422 nan 8.270 nan 0.000 0.433 236 L N -0.153 120.931 121.223 -0.232 0.000 2.141 236 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 236 L C 2.450 179.226 176.870 -0.157 0.000 1.094 236 L CA 1.234 55.928 54.840 -0.244 0.000 0.763 236 L CB -0.496 41.441 42.059 -0.204 0.000 0.908 236 L HN 0.352 nan 8.230 nan 0.000 0.437 237 Q N -0.020 119.715 119.800 -0.108 0.000 2.133 237 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 237 Q C 1.962 177.936 176.000 -0.043 0.000 0.991 237 Q CA 2.095 57.862 55.803 -0.059 0.000 0.867 237 Q CB -0.213 28.499 28.738 -0.042 0.000 0.911 237 Q HN 0.580 nan 8.270 nan 0.000 0.417 238 S N -0.825 114.836 115.700 -0.065 0.000 2.614 238 S HA 0.262 4.732 4.470 -0.000 0.000 0.230 238 S C 0.342 174.937 174.600 -0.008 0.000 0.952 238 S CA -0.365 57.818 58.200 -0.027 0.000 0.949 238 S CB 0.012 63.196 63.200 -0.027 0.000 0.786 238 S HN 0.087 nan 8.310 nan 0.000 0.478 239 L N 2.090 123.297 121.223 -0.026 0.000 2.334 239 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 239 L C -0.214 176.755 176.870 0.164 0.000 1.013 239 L CA -1.318 53.556 54.840 0.057 0.000 0.816 239 L CB 1.732 43.767 42.059 -0.040 0.000 1.278 239 L HN 0.282 nan 8.230 nan 0.000 0.431 240 I N -0.334 120.383 120.570 0.246 0.000 2.646 240 I HA 0.629 4.799 4.170 -0.000 0.000 0.299 240 I C -2.629 173.628 176.117 0.233 0.000 1.036 240 I CA -2.409 59.023 61.300 0.220 0.000 1.074 240 I CB 2.260 40.349 38.000 0.149 0.000 1.258 240 I HN 0.301 nan 8.210 nan 0.000 0.430 241 P HA 0.115 nan 4.420 nan 0.000 0.275 241 P C -0.802 176.416 177.300 -0.137 0.000 1.227 241 P CA 0.017 62.979 63.100 -0.230 0.000 0.781 241 P CB 0.763 32.340 31.700 -0.206 0.000 0.906 242 F N 3.512 123.271 119.950 -0.318 0.000 2.529 242 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 242 F C -0.219 175.478 175.800 -0.172 0.000 1.102 242 F CA 0.446 58.323 58.000 -0.205 0.000 1.271 242 F CB 0.517 39.408 39.000 -0.181 0.000 1.120 242 F HN 0.023 nan 8.300 nan 0.000 0.579 243 V N 6.899 126.408 119.914 -0.676 0.000 2.380 243 V HA 0.198 4.317 4.120 -0.000 0.000 0.286 243 V C -0.242 175.507 176.094 -0.575 0.000 1.015 243 V CA -0.829 61.216 62.300 -0.426 0.000 0.834 243 V CB 1.172 32.809 31.823 -0.310 0.000 1.009 243 V HN 0.751 nan 8.190 nan 0.000 0.428 244 Q N 4.207 123.856 119.800 -0.252 0.000 2.332 244 Q HA 0.584 4.924 4.340 -0.000 0.000 0.263 244 Q C -1.273 174.646 176.000 -0.134 0.000 0.979 244 Q CA 0.007 55.734 55.803 -0.127 0.000 0.885 244 Q CB 0.951 29.741 28.738 0.087 0.000 1.218 244 Q HN 0.664 nan 8.270 nan 0.000 0.405 245 L N 4.711 125.858 121.223 -0.127 0.000 2.333 245 L HA 0.609 4.949 4.340 -0.000 0.000 0.263 245 L C -2.258 174.576 176.870 -0.060 0.000 1.014 245 L CA -2.579 52.203 54.840 -0.096 0.000 0.820 245 L CB 2.010 44.001 42.059 -0.114 0.000 1.352 245 L HN 0.620 nan 8.230 nan 0.000 0.421 246 P HA 0.211 nan 4.420 nan 0.000 0.272 246 P C -2.588 174.699 177.300 -0.022 0.000 1.223 246 P CA -1.230 61.852 63.100 -0.031 0.000 0.784 246 P CB -0.177 31.509 31.700 -0.023 0.000 0.923 247 P HA 0.032 nan 4.420 nan 0.000 0.267 247 P C 0.072 177.377 177.300 0.009 0.000 1.205 247 P CA 0.147 63.245 63.100 -0.003 0.000 0.765 247 P CB 0.159 31.859 31.700 0.000 0.000 0.828 248 S N 2.001 117.710 115.700 0.016 0.000 2.600 248 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 248 S C 0.912 175.531 174.600 0.033 0.000 1.325 248 S CA -0.217 57.995 58.200 0.021 0.000 1.002 248 S CB 0.477 63.691 63.200 0.024 0.000 0.921 248 S HN 0.336 nan 8.310 nan 0.000 0.554 249 D N 1.396 121.813 120.400 0.029 0.000 2.097 249 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 249 D C 2.389 178.713 176.300 0.042 0.000 0.989 249 D CA 2.011 56.030 54.000 0.032 0.000 0.827 249 D CB -0.792 40.022 40.800 0.024 0.000 0.966 249 D HN 0.746 nan 8.370 nan 0.000 0.456 250 S N 0.368 116.093 115.700 0.041 0.000 2.368 250 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 250 S C 2.299 176.940 174.600 0.067 0.000 1.030 250 S CA 1.105 59.332 58.200 0.044 0.000 0.999 250 S CB -0.780 62.443 63.200 0.038 0.000 0.844 250 S HN 0.102 nan 8.310 nan 0.000 0.459 251 V N 1.276 121.243 119.914 0.089 0.000 2.427 251 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 251 V C 2.824 179.044 176.094 0.209 0.000 1.051 251 V CA 1.479 63.873 62.300 0.156 0.000 1.048 251 V CB -1.236 30.676 31.823 0.147 0.000 0.666 251 V HN 0.663 nan 8.190 nan 0.000 0.456 252 C N -0.267 119.112 119.300 0.133 0.000 2.440 252 C HA -0.129 4.331 4.460 -0.000 0.000 0.278 252 C C 2.701 177.766 174.990 0.126 0.000 1.295 252 C CA 0.830 59.925 59.018 0.128 0.000 1.738 252 C CB -0.851 26.934 27.740 0.075 0.000 1.987 252 C HN 0.607 nan 8.230 nan 0.000 0.492 253 E N 0.767 121.019 120.200 0.085 0.000 2.070 253 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 253 E C 2.132 178.757 176.600 0.042 0.000 1.004 253 E CA 1.707 58.140 56.400 0.055 0.000 0.805 253 E CB -0.217 29.504 29.700 0.036 0.000 0.744 253 E HN 0.812 nan 8.360 nan 0.000 0.451 254 E N -0.747 119.474 120.200 0.035 0.000 2.427 254 E HA -0.153 4.196 4.350 -0.000 0.000 0.196 254 E C 0.922 177.431 176.600 -0.153 0.000 1.028 254 E CA 0.699 57.060 56.400 -0.066 0.000 0.864 254 E CB 0.004 29.635 29.700 -0.113 0.000 0.813 254 E HN 0.360 nan 8.360 nan 0.000 0.514 255 Y N 0.479 120.788 120.300 0.016 0.000 2.467 255 Y HA 0.309 4.859 4.550 -0.000 0.000 0.250 255 Y C 1.216 177.127 175.900 0.017 0.000 1.155 255 Y CA 0.313 58.422 58.100 0.016 0.000 1.249 255 Y CB 1.439 39.908 38.460 0.016 0.000 1.146 255 Y HN 0.193 nan 8.280 nan 0.000 0.524 256 G N 1.475 110.354 108.800 0.133 0.000 2.289 256 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 256 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 256 G C -0.569 174.388 174.900 0.096 0.000 1.089 256 G CA 0.020 45.174 45.100 0.090 0.000 0.939 256 G HN 0.245 nan 8.290 nan 0.000 0.499 257 L N 0.403 121.686 121.223 0.101 0.000 2.362 257 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 257 L C 0.715 177.621 176.870 0.061 0.000 1.002 257 L CA -0.544 54.345 54.840 0.081 0.000 0.818 257 L CB 2.199 44.309 42.059 0.085 0.000 1.298 257 L HN 0.438 nan 8.230 nan 0.000 0.420 258 S N -0.630 115.099 115.700 0.049 0.000 2.726 258 S HA 0.309 4.779 4.470 -0.000 0.000 0.308 258 S C 0.884 175.505 174.600 0.035 0.000 1.115 258 S CA -0.794 57.429 58.200 0.039 0.000 0.965 258 S CB 1.425 64.644 63.200 0.032 0.000 1.145 258 S HN 0.676 nan 8.310 nan 0.000 0.532 259 C N 1.597 120.915 119.300 0.029 0.000 2.411 259 C HA -0.070 4.389 4.460 -0.000 0.000 0.279 259 C C 3.217 178.224 174.990 0.027 0.000 1.288 259 C CA 1.380 60.413 59.018 0.026 0.000 1.764 259 C CB -1.897 25.856 27.740 0.020 0.000 1.974 259 C HN 1.005 nan 8.230 nan 0.000 0.498 260 S N 0.822 116.538 115.700 0.027 0.000 2.387 260 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 260 S C 1.335 175.957 174.600 0.037 0.000 1.026 260 S CA 1.499 59.716 58.200 0.027 0.000 0.972 260 S CB -0.444 62.768 63.200 0.021 0.000 0.814 260 S HN 0.590 nan 8.310 nan 0.000 0.477 261 D N 2.443 122.868 120.400 0.042 0.000 2.117 261 D HA 0.055 4.695 4.640 -0.000 0.000 0.198 261 D C 2.119 178.456 176.300 0.060 0.000 0.982 261 D CA 1.376 55.408 54.000 0.053 0.000 0.828 261 D CB -0.417 40.416 40.800 0.055 0.000 0.967 261 D HN 0.586 nan 8.370 nan 0.000 0.464 262 A N 0.782 123.632 122.820 0.049 0.000 2.209 262 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 262 A C 2.069 179.677 177.584 0.040 0.000 1.158 262 A CA 0.302 52.365 52.037 0.043 0.000 0.742 262 A CB -0.437 18.582 19.000 0.030 0.000 0.790 262 A HN 0.178 nan 8.150 nan 0.000 0.472 263 L N -0.656 120.598 121.223 0.051 0.000 1.955 263 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 263 L C 1.493 178.418 176.870 0.091 0.000 1.072 263 L CA 2.072 56.948 54.840 0.060 0.000 0.755 263 L CB -0.512 41.583 42.059 0.059 0.000 0.888 263 L HN 0.510 nan 8.230 nan 0.000 0.432 264 H N 0.461 119.519 119.070 -0.021 0.000 2.970 264 H HA 0.231 4.787 4.556 -0.000 0.000 0.226 264 H C -0.410 174.864 175.328 -0.090 0.000 1.909 264 H CA -0.131 55.888 56.048 -0.048 0.000 1.388 264 H CB -1.063 28.672 29.762 -0.045 0.000 1.773 264 H HN 0.400 nan 8.280 nan 0.000 0.559 265 N N 3.342 121.949 118.700 -0.154 0.000 2.500 265 N HA 0.127 4.867 4.740 -0.000 0.000 0.236 265 N C -0.125 175.184 175.510 -0.336 0.000 1.022 265 N CA -0.242 52.689 53.050 -0.198 0.000 0.935 265 N CB 0.392 38.832 38.487 -0.078 0.000 1.147 265 N HN 0.500 nan 8.380 nan 0.000 0.512 266 L N 3.783 124.669 121.223 -0.561 0.000 3.110 266 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 266 L C -0.899 175.775 176.870 -0.326 0.000 1.257 266 L CA -0.348 54.255 54.840 -0.395 0.000 1.038 266 L CB -0.007 41.789 42.059 -0.438 0.000 1.395 266 L HN 0.490 nan 8.230 nan 0.000 0.566 267 F N -0.412 119.462 119.950 -0.127 0.000 2.411 267 F HA 0.349 4.876 4.527 -0.000 0.000 0.350 267 F C -0.157 175.514 175.800 -0.215 0.000 1.114 267 F CA -0.485 57.469 58.000 -0.078 0.000 1.135 267 F CB 0.526 39.472 39.000 -0.089 0.000 1.120 267 F HN -0.114 nan 8.300 nan 0.000 0.495 268 Y N 4.116 124.508 120.300 0.154 0.000 2.345 268 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 268 Y C -0.184 175.750 175.900 0.056 0.000 0.959 268 Y CA -0.813 57.339 58.100 0.087 0.000 1.204 268 Y CB 1.098 39.582 38.460 0.040 0.000 1.135 268 Y HN 0.362 nan 8.280 nan 0.000 0.477 269 I N 3.678 124.319 120.570 0.117 0.000 2.412 269 I HA 0.613 4.782 4.170 -0.000 0.000 0.296 269 I C -0.223 175.865 176.117 -0.047 0.000 0.987 269 I CA -0.433 60.827 61.300 -0.068 0.000 1.180 269 I CB 1.606 39.431 38.000 -0.292 0.000 1.340 269 I HN 0.588 nan 8.210 nan 0.000 0.455 270 S N 3.435 119.040 115.700 -0.159 0.000 2.607 270 S HA 1.010 5.480 4.470 -0.000 0.000 0.273 270 S C -0.418 174.074 174.600 -0.181 0.000 1.148 270 S CA -0.212 57.934 58.200 -0.090 0.000 0.833 270 S CB 2.367 65.548 63.200 -0.032 0.000 1.130 270 S HN 1.244 nan 8.310 nan 0.000 0.470 271 G N 0.169 108.841 108.800 -0.213 0.000 2.278 271 G HA2 0.350 4.310 3.960 -0.000 0.000 0.265 271 G HA3 0.350 4.310 3.960 -0.000 0.000 0.265 271 G C -2.013 172.595 174.900 -0.487 0.000 1.329 271 G CA -0.689 44.289 45.100 -0.202 0.000 1.017 271 G HN 0.950 nan 8.290 nan 0.000 0.472 272 F N -0.393 119.644 119.950 0.146 0.000 2.599 272 F HA 0.884 5.411 4.527 -0.000 0.000 0.311 272 F C 0.142 176.085 175.800 0.237 0.000 1.076 272 F CA -0.771 57.343 58.000 0.191 0.000 0.937 272 F CB 2.456 41.560 39.000 0.174 0.000 1.282 272 F HN 0.588 nan 8.300 nan 0.000 0.460 273 I N 0.070 120.887 120.570 0.412 0.000 2.913 273 I HA 0.419 4.589 4.170 -0.000 0.000 0.302 273 I C -0.884 175.424 176.117 0.318 0.000 1.246 273 I CA -0.407 61.102 61.300 0.350 0.000 1.010 273 I CB 2.163 40.349 38.000 0.310 0.000 1.259 273 I HN 0.528 nan 8.210 nan 0.000 0.434 274 S N 4.324 120.165 115.700 0.234 0.000 2.560 274 S HA 0.164 4.634 4.470 -0.000 0.000 0.284 274 S C -0.346 174.433 174.600 0.298 0.000 1.327 274 S CA -0.460 57.844 58.200 0.174 0.000 1.055 274 S CB 0.666 63.898 63.200 0.052 0.000 0.868 274 S HN 0.502 nan 8.310 nan 0.000 0.506 275 Q N 0.433 120.370 119.800 0.228 0.000 2.474 275 Q HA 0.060 4.400 4.340 -0.000 0.000 0.256 275 Q C 1.174 177.249 176.000 0.126 0.000 1.048 275 Q CA -0.242 55.685 55.803 0.208 0.000 0.922 275 Q CB 0.126 28.937 28.738 0.122 0.000 1.288 275 Q HN 0.957 nan 8.270 nan 0.000 0.484 276 C N -1.578 117.604 119.300 -0.196 0.000 2.626 276 C HA 0.138 4.598 4.460 -0.000 0.000 0.266 276 C C 0.878 175.716 174.990 -0.255 0.000 1.317 276 C CA -0.777 57.907 59.018 -0.556 0.000 1.716 276 C CB -1.185 25.906 27.740 -1.081 0.000 1.819 276 C HN 0.571 nan 8.230 nan 0.000 0.578 277 T N 1.515 116.025 114.554 -0.074 0.000 2.937 277 T HA 0.022 4.372 4.350 -0.000 0.000 0.316 277 T C 0.077 174.786 174.700 0.016 0.000 1.079 277 T CA 0.687 62.787 62.100 -0.000 0.000 1.131 277 T CB -0.044 68.845 68.868 0.036 0.000 1.000 277 T HN 0.713 nan 8.240 nan 0.000 0.549 278 H N 0.859 119.921 119.070 -0.013 0.000 3.094 278 H HA 0.268 4.824 4.556 -0.000 0.000 0.320 278 H C 1.561 176.904 175.328 0.024 0.000 1.000 278 H CA 1.774 57.823 56.048 0.003 0.000 1.413 278 H CB -0.198 29.567 29.762 0.005 0.000 1.405 278 H HN 0.836 nan 8.280 nan 0.000 0.586 279 G N 2.769 111.228 108.800 -0.569 0.000 2.412 279 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.252 279 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.252 279 G C 1.440 176.300 174.900 -0.067 0.000 1.038 279 G CA 0.701 45.645 45.100 -0.259 0.000 0.628 279 G HN 0.598 nan 8.290 nan 0.000 0.531 280 V N 1.930 121.833 119.914 -0.017 0.000 2.469 280 V HA 0.112 4.231 4.120 -0.000 0.000 0.251 280 V C 2.524 178.650 176.094 0.053 0.000 1.064 280 V CA 2.093 64.410 62.300 0.029 0.000 1.066 280 V CB -1.087 30.766 31.823 0.050 0.000 0.667 280 V HN 0.920 nan 8.190 nan 0.000 0.461 281 G N -0.157 108.696 108.800 0.089 0.000 2.583 281 G HA2 0.232 4.192 3.960 -0.000 0.000 0.275 281 G HA3 0.232 4.192 3.960 -0.000 0.000 0.275 281 G C 0.151 175.099 174.900 0.080 0.000 1.342 281 G CA -0.432 44.744 45.100 0.127 0.000 1.030 281 G HN 0.225 nan 8.290 nan 0.000 0.520 282 R N -1.343 119.216 120.500 0.099 0.000 2.700 282 R HA 0.372 4.712 4.340 -0.000 0.000 0.253 282 R C 1.496 177.903 176.300 0.178 0.000 1.091 282 R CA 0.003 56.170 56.100 0.111 0.000 1.104 282 R CB 1.029 31.388 30.300 0.098 0.000 1.202 282 R HN 0.593 nan 8.270 nan 0.000 0.532 283 S N -1.542 114.259 115.700 0.169 0.000 2.503 283 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 283 S C 0.762 175.556 174.600 0.323 0.000 0.999 283 S CA 0.238 58.565 58.200 0.212 0.000 0.914 283 S CB 0.070 63.344 63.200 0.123 0.000 0.782 283 S HN 0.650 nan 8.310 nan 0.000 0.520 284 S N 0.671 116.493 115.700 0.203 0.000 2.776 284 S HA 0.519 4.989 4.470 -0.000 0.000 0.292 284 S C -0.147 174.342 174.600 -0.185 0.000 1.187 284 S CA -0.087 58.059 58.200 -0.091 0.000 0.834 284 S CB 0.790 63.924 63.200 -0.109 0.000 1.199 284 S HN 0.391 nan 8.310 nan 0.000 0.514 285 T N -1.054 113.267 114.554 -0.389 0.000 3.256 285 T HA 0.259 4.609 4.350 -0.000 0.000 0.237 285 T C 0.365 174.924 174.700 -0.235 0.000 0.908 285 T CA 0.014 61.950 62.100 -0.275 0.000 0.966 285 T CB -0.906 67.782 68.868 -0.300 0.000 1.134 285 T HN 0.651 nan 8.240 nan 0.000 0.573 286 D N 1.292 121.585 120.400 -0.178 0.000 2.317 286 D HA -0.083 4.556 4.640 -0.000 0.000 0.211 286 D C 0.985 177.152 176.300 -0.221 0.000 0.966 286 D CA 0.196 54.106 54.000 -0.149 0.000 0.876 286 D CB 0.019 40.789 40.800 -0.049 0.000 0.927 286 D HN 0.443 nan 8.370 nan 0.000 0.519 287 R N 0.389 120.699 120.500 -0.316 0.000 2.835 287 R HA 0.288 4.628 4.340 -0.000 0.000 0.290 287 R C -0.509 175.301 176.300 -0.817 0.000 1.410 287 R CA -0.236 55.567 56.100 -0.495 0.000 1.590 287 R CB 0.801 30.889 30.300 -0.354 0.000 1.288 287 R HN 0.129 nan 8.270 nan 0.000 0.637 288 Q N 1.329 120.555 119.800 -0.956 0.000 2.339 288 Q HA 0.365 4.705 4.340 -0.000 0.000 0.268 288 Q C -1.196 174.215 176.000 -0.982 0.000 1.027 288 Q CA -0.463 54.882 55.803 -0.764 0.000 0.759 288 Q CB 1.871 30.420 28.738 -0.316 0.000 1.244 288 Q HN 0.149 nan 8.270 nan 0.000 0.464 289 F N 2.328 121.955 119.950 -0.538 0.000 2.477 289 F HA 0.519 5.046 4.527 -0.000 0.000 0.335 289 F C -0.530 174.854 175.800 -0.693 0.000 1.130 289 F CA -0.736 56.984 58.000 -0.467 0.000 0.948 289 F CB 0.944 39.816 39.000 -0.214 0.000 1.154 289 F HN 0.374 nan 8.300 nan 0.000 0.439 290 F N 3.029 122.759 119.950 -0.366 0.000 2.480 290 F HA 0.731 5.258 4.527 -0.000 0.000 0.329 290 F C -0.739 174.735 175.800 -0.544 0.000 1.091 290 F CA -1.141 56.702 58.000 -0.260 0.000 0.972 290 F CB 1.524 40.414 39.000 -0.182 0.000 1.150 290 F HN 0.158 nan 8.300 nan 0.000 0.467 291 F N 2.362 122.380 119.950 0.113 0.000 2.588 291 F HA 0.638 5.165 4.527 -0.000 0.000 0.310 291 F C -0.652 175.178 175.800 0.051 0.000 1.082 291 F CA -1.168 56.861 58.000 0.049 0.000 0.929 291 F CB 1.725 40.725 39.000 0.000 0.000 1.254 291 F HN 0.144 nan 8.300 nan 0.000 0.455 292 I N 2.664 123.368 120.570 0.223 0.000 2.410 292 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 292 I C -0.576 175.628 176.117 0.145 0.000 1.009 292 I CA -0.732 60.660 61.300 0.153 0.000 1.111 292 I CB 1.296 39.359 38.000 0.106 0.000 1.262 292 I HN 0.613 nan 8.210 nan 0.000 0.443 293 N N 6.945 125.720 118.700 0.124 0.000 2.725 293 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 293 N C 0.414 175.983 175.510 0.098 0.000 1.031 293 N CA 0.584 53.689 53.050 0.092 0.000 0.720 293 N CB -0.592 37.942 38.487 0.079 0.000 0.930 293 N HN 0.705 nan 8.380 nan 0.000 0.543 294 R N -3.580 116.985 120.500 0.108 0.000 3.922 294 R HA -0.205 4.135 4.340 -0.000 0.000 0.447 294 R C -0.411 176.031 176.300 0.237 0.000 1.035 294 R CA 0.995 57.145 56.100 0.084 0.000 1.289 294 R CB -1.016 29.303 30.300 0.031 0.000 1.906 294 R HN 0.250 nan 8.270 nan 0.000 0.540 295 R N 1.128 121.783 120.500 0.258 0.000 2.265 295 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 295 R C -2.286 174.095 176.300 0.136 0.000 1.006 295 R CA -3.029 53.201 56.100 0.217 0.000 0.880 295 R CB 0.396 30.788 30.300 0.154 0.000 1.077 295 R HN -0.083 nan 8.270 nan 0.000 0.454 296 P HA 0.051 nan 4.420 nan 0.000 0.268 296 P C -0.341 176.835 177.300 -0.206 0.000 1.204 296 P CA -0.104 62.747 63.100 -0.415 0.000 0.768 296 P CB 0.537 31.897 31.700 -0.566 0.000 0.842 297 C N 0.500 119.672 119.300 -0.214 0.000 3.259 297 C HA 0.628 5.088 4.460 -0.000 0.000 0.344 297 C C -1.313 173.616 174.990 -0.102 0.000 1.401 297 C CA -0.739 58.217 59.018 -0.102 0.000 1.219 297 C CB 1.240 28.954 27.740 -0.044 0.000 1.521 297 C HN 0.459 nan 8.230 nan 0.000 0.455 298 D N 1.808 122.147 120.400 -0.102 0.000 2.434 298 D HA 0.478 5.118 4.640 -0.000 0.000 0.275 298 D C -2.211 173.972 176.300 -0.195 0.000 1.172 298 D CA -0.850 53.058 54.000 -0.154 0.000 0.916 298 D CB 0.765 41.489 40.800 -0.127 0.000 1.041 298 D HN 0.608 nan 8.370 nan 0.000 0.501 299 P HA 0.183 nan 4.420 nan 0.000 0.273 299 P C 0.830 177.944 177.300 -0.310 0.000 1.428 299 P CA -0.251 62.705 63.100 -0.240 0.000 0.995 299 P CB 1.351 32.919 31.700 -0.220 0.000 1.286 300 A N 5.688 128.380 122.820 -0.212 0.000 1.881 300 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 300 A C 2.134 179.615 177.584 -0.171 0.000 1.215 300 A CA 1.825 53.752 52.037 -0.183 0.000 0.648 300 A CB -0.911 18.023 19.000 -0.111 0.000 0.832 300 A HN 0.439 nan 8.150 nan 0.000 0.455 301 K N -0.818 119.505 120.400 -0.128 0.000 2.097 301 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 301 K C 1.934 178.464 176.600 -0.116 0.000 1.049 301 K CA 1.329 57.564 56.287 -0.087 0.000 0.933 301 K CB -0.356 32.115 32.500 -0.049 0.000 0.717 301 K HN 0.364 nan 8.250 nan 0.000 0.442 302 V N 0.955 120.750 119.914 -0.198 0.000 2.307 302 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 302 V C 2.490 178.415 176.094 -0.283 0.000 1.045 302 V CA 1.557 63.724 62.300 -0.220 0.000 1.024 302 V CB -0.410 31.249 31.823 -0.273 0.000 0.651 302 V HN 0.508 nan 8.190 nan 0.000 0.449 303 C N 0.670 119.649 119.300 -0.534 0.000 2.432 303 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 303 C C 3.050 177.965 174.990 -0.125 0.000 1.249 303 C CA 1.356 60.063 59.018 -0.519 0.000 1.725 303 C CB -1.042 26.341 27.740 -0.594 0.000 2.028 303 C HN 0.543 nan 8.230 nan 0.000 0.477 304 R N 0.027 120.471 120.500 -0.093 0.000 2.080 304 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 304 R C 2.089 178.427 176.300 0.065 0.000 1.137 304 R CA 1.833 57.938 56.100 0.008 0.000 0.943 304 R CB -0.837 29.465 30.300 0.005 0.000 0.846 304 R HN 0.514 nan 8.270 nan 0.000 0.431 305 L N 0.929 122.184 121.223 0.053 0.000 2.012 305 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 305 L C 2.136 179.093 176.870 0.145 0.000 1.073 305 L CA 1.612 56.515 54.840 0.106 0.000 0.748 305 L CB -0.369 41.747 42.059 0.094 0.000 0.891 305 L HN -0.051 nan 8.230 nan 0.000 0.431 306 V N 0.332 120.332 119.914 0.144 0.000 2.287 306 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 306 V C 2.431 178.647 176.094 0.204 0.000 1.053 306 V CA 2.086 64.512 62.300 0.210 0.000 1.027 306 V CB -0.947 31.044 31.823 0.281 0.000 0.646 306 V HN 0.546 nan 8.190 nan 0.000 0.447 307 N N 0.389 119.179 118.700 0.150 0.000 2.188 307 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 307 N C 1.826 177.358 175.510 0.037 0.000 1.018 307 N CA 1.718 54.811 53.050 0.071 0.000 0.858 307 N CB -0.150 38.432 38.487 0.159 0.000 0.989 307 N HN 0.741 nan 8.380 nan 0.000 0.426 308 E N 0.517 120.832 120.200 0.191 0.000 2.107 308 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 308 E C 1.981 178.720 176.600 0.232 0.000 0.982 308 E CA 0.697 57.249 56.400 0.253 0.000 0.809 308 E CB -0.231 29.587 29.700 0.197 0.000 0.756 308 E HN 0.017 nan 8.360 nan 0.000 0.459 309 V N 0.978 121.043 119.914 0.251 0.000 2.407 309 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 309 V C 2.113 178.468 176.094 0.435 0.000 1.055 309 V CA 1.763 64.264 62.300 0.337 0.000 1.049 309 V CB -0.693 31.331 31.823 0.336 0.000 0.662 309 V HN 0.275 nan 8.190 nan 0.000 0.455 310 Y N 0.579 120.999 120.300 0.200 0.000 2.200 310 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 310 Y C 1.734 177.628 175.900 -0.010 0.000 1.137 310 Y CA 0.808 58.927 58.100 0.031 0.000 1.163 310 Y CB -0.461 37.929 38.460 -0.117 0.000 0.988 310 Y HN 0.372 nan 8.280 nan 0.000 0.518 314 N N 1.601 120.078 118.700 -0.372 0.000 2.804 314 N HA 0.208 4.948 4.740 -0.000 0.000 0.251 314 N C 0.842 176.259 175.510 -0.156 0.000 1.250 314 N CA -0.071 52.770 53.050 -0.348 0.000 0.820 314 N CB 0.787 38.881 38.487 -0.655 0.000 1.156 314 N HN 0.308 nan 8.380 nan 0.000 0.512 315 R N 0.803 121.225 120.500 -0.130 0.000 2.113 315 R HA -0.151 4.189 4.340 -0.000 0.000 0.244 315 R C 0.207 176.292 176.300 -0.359 0.000 1.142 315 R CA 1.555 57.515 56.100 -0.233 0.000 0.953 315 R CB -0.006 30.111 30.300 -0.304 0.000 0.860 315 R HN 0.509 nan 8.270 nan 0.000 0.438 316 H N -0.124 118.897 119.070 -0.081 0.000 2.524 316 H HA 0.305 4.861 4.556 -0.000 0.000 0.299 316 H C -0.182 175.078 175.328 -0.112 0.000 1.074 316 H CA 0.123 56.107 56.048 -0.106 0.000 1.115 316 H CB 0.389 30.120 29.762 -0.053 0.000 1.522 316 H HN 0.344 nan 8.280 nan 0.000 0.543 317 Q N -0.252 119.533 119.800 -0.023 0.000 2.511 317 Q HA 0.333 4.673 4.340 -0.000 0.000 0.289 317 Q C -1.360 174.608 176.000 -0.053 0.000 1.021 317 Q CA -0.836 54.965 55.803 -0.003 0.000 0.785 317 Q CB 2.606 31.409 28.738 0.108 0.000 1.472 317 Q HN 0.158 nan 8.270 nan 0.000 0.411 318 Y N 0.620 121.044 120.300 0.207 0.000 2.487 318 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 318 Y C -2.144 173.612 175.900 -0.239 0.000 1.076 318 Y CA -2.057 56.060 58.100 0.029 0.000 1.115 318 Y CB 1.224 39.701 38.460 0.028 0.000 1.235 318 Y HN 0.364 nan 8.280 nan 0.000 0.468 319 P HA 0.168 nan 4.420 nan 0.000 0.285 319 P C -1.121 176.066 177.300 -0.188 0.000 1.269 319 P CA -0.445 62.278 63.100 -0.628 0.000 0.844 319 P CB 1.401 32.393 31.700 -1.179 0.000 1.094 320 F N 2.334 122.154 119.950 -0.216 0.000 2.412 320 F HA 0.416 4.942 4.527 -0.000 0.000 0.348 320 F C -1.034 174.705 175.800 -0.102 0.000 1.102 320 F CA 0.008 57.923 58.000 -0.141 0.000 1.196 320 F CB 0.563 39.491 39.000 -0.120 0.000 1.144 320 F HN 0.015 nan 8.300 nan 0.000 0.541 321 V N 6.346 125.928 119.914 -0.553 0.000 2.733 321 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 321 V C -1.149 174.721 176.094 -0.372 0.000 1.084 321 V CA -0.875 61.227 62.300 -0.331 0.000 0.905 321 V CB 1.735 33.308 31.823 -0.417 0.000 1.010 321 V HN 0.638 nan 8.190 nan 0.000 0.424 322 V N 5.829 125.719 119.914 -0.040 0.000 2.462 322 V HA 0.543 4.663 4.120 -0.000 0.000 0.288 322 V C -1.040 175.089 176.094 0.057 0.000 1.020 322 V CA -0.297 62.087 62.300 0.141 0.000 0.857 322 V CB 1.641 33.688 31.823 0.372 0.000 1.013 322 V HN 0.662 nan 8.190 nan 0.000 0.431 323 L N 4.935 126.143 121.223 -0.024 0.000 2.406 323 L HA 0.675 5.014 4.340 -0.000 0.000 0.272 323 L C -0.704 176.233 176.870 0.113 0.000 0.980 323 L CA -0.100 54.689 54.840 -0.086 0.000 0.831 323 L CB 2.087 43.992 42.059 -0.257 0.000 1.253 323 L HN 0.640 nan 8.230 nan 0.000 0.406 324 N N 4.562 123.269 118.700 0.011 0.000 2.392 324 N HA 0.564 5.304 4.740 -0.000 0.000 0.283 324 N C -1.402 174.122 175.510 0.023 0.000 1.003 324 N CA -0.338 52.754 53.050 0.070 0.000 0.892 324 N CB 1.276 39.741 38.487 -0.036 0.000 1.193 324 N HN 0.563 nan 8.380 nan 0.000 0.487 325 I N 1.942 122.564 120.570 0.086 0.000 2.328 325 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 325 I C 0.022 176.220 176.117 0.134 0.000 1.012 325 I CA -0.597 60.754 61.300 0.084 0.000 1.195 325 I CB 1.355 39.399 38.000 0.073 0.000 1.350 325 I HN 0.419 nan 8.210 nan 0.000 0.464 326 S N 6.593 122.390 115.700 0.162 0.000 2.438 326 S HA 0.729 5.199 4.470 -0.000 0.000 0.293 326 S C -0.392 174.329 174.600 0.202 0.000 1.141 326 S CA -0.498 57.794 58.200 0.153 0.000 1.080 326 S CB 0.609 63.882 63.200 0.121 0.000 0.978 326 S HN 0.456 nan 8.310 nan 0.000 0.479 327 V N 1.854 121.851 119.914 0.138 0.000 3.206 327 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 327 V C -0.671 175.444 176.094 0.035 0.000 1.257 327 V CA -1.236 61.120 62.300 0.093 0.000 1.057 327 V CB 1.653 33.562 31.823 0.144 0.000 1.075 327 V HN 0.702 nan 8.190 nan 0.000 0.443 328 D N 1.610 122.003 120.400 -0.013 0.000 2.401 328 D HA 0.113 4.753 4.640 -0.000 0.000 0.254 328 D C 1.520 177.830 176.300 0.016 0.000 1.192 328 D CA 0.975 54.970 54.000 -0.009 0.000 0.885 328 D CB 1.937 42.721 40.800 -0.027 0.000 1.147 328 D HN 0.956 nan 8.370 nan 0.000 0.478 329 S N 2.850 118.564 115.700 0.024 0.000 2.419 329 S HA -0.241 4.228 4.470 -0.000 0.000 0.235 329 S C 1.537 176.157 174.600 0.033 0.000 1.019 329 S CA 1.104 59.325 58.200 0.035 0.000 0.982 329 S CB -0.169 63.051 63.200 0.033 0.000 0.789 329 S HN 0.717 nan 8.310 nan 0.000 0.490 330 E N 0.095 120.310 120.200 0.026 0.000 2.409 330 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 330 E C 0.518 177.137 176.600 0.032 0.000 1.024 330 E CA 0.972 57.388 56.400 0.027 0.000 0.861 330 E CB -0.231 29.483 29.700 0.023 0.000 0.788 330 E HN 0.673 nan 8.360 nan 0.000 0.521 331 C N 0.978 120.299 119.300 0.034 0.000 2.693 331 C HA 0.289 4.749 4.460 -0.000 0.000 0.286 331 C C 0.220 175.249 174.990 0.066 0.000 1.277 331 C CA -0.713 58.331 59.018 0.044 0.000 1.705 331 C CB -0.821 26.932 27.740 0.023 0.000 1.879 331 C HN 0.084 nan 8.230 nan 0.000 0.607 332 V N 0.825 120.774 119.914 0.058 0.000 2.667 332 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 332 V C -0.542 175.579 176.094 0.045 0.000 1.048 332 V CA -0.187 62.149 62.300 0.060 0.000 0.928 332 V CB 2.087 33.947 31.823 0.061 0.000 1.004 332 V HN 0.218 nan 8.190 nan 0.000 0.444 333 D N 1.133 121.557 120.400 0.040 0.000 2.677 333 D HA 0.662 5.302 4.640 -0.000 0.000 0.298 333 D C -1.473 174.841 176.300 0.023 0.000 1.250 333 D CA -0.303 53.715 54.000 0.030 0.000 0.888 333 D CB 2.698 43.516 40.800 0.030 0.000 1.397 333 D HN 0.409 nan 8.370 nan 0.000 0.461 334 I N 1.553 122.135 120.570 0.018 0.000 2.752 334 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 334 I C -0.566 175.557 176.117 0.010 0.000 1.219 334 I CA -0.763 60.544 61.300 0.013 0.000 1.030 334 I CB 2.240 40.248 38.000 0.013 0.000 1.259 334 I HN 0.349 nan 8.210 nan 0.000 0.423 343 I N 4.848 125.407 120.570 -0.019 0.000 2.325 343 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 343 I C -0.281 175.834 176.117 -0.004 0.000 1.019 343 I CA -0.490 60.805 61.300 -0.008 0.000 1.302 343 I CB 0.693 38.685 38.000 -0.013 0.000 1.401 343 I HN 0.446 nan 8.210 nan 0.000 0.485 344 L N 7.495 128.725 121.223 0.012 0.000 2.309 344 L HA 0.577 4.917 4.340 -0.000 0.000 0.282 344 L C -0.589 176.307 176.870 0.042 0.000 1.036 344 L CA -0.576 54.277 54.840 0.021 0.000 0.806 344 L CB 1.409 43.482 42.059 0.024 0.000 1.220 344 L HN 0.459 nan 8.230 nan 0.000 0.429 345 L N 3.397 124.653 121.223 0.054 0.000 2.376 345 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 345 L C -0.260 176.692 176.870 0.136 0.000 0.987 345 L CA -0.574 54.330 54.840 0.107 0.000 0.828 345 L CB 2.025 44.151 42.059 0.111 0.000 1.249 345 L HN 0.595 nan 8.230 nan 0.000 0.409 346 Q N 3.554 123.442 119.800 0.146 0.000 2.315 346 Q HA 0.014 4.353 4.340 -0.000 0.000 0.289 346 Q C -0.194 175.941 176.000 0.225 0.000 1.044 346 Q CA 0.344 56.230 55.803 0.137 0.000 0.920 346 Q CB 0.352 29.148 28.738 0.096 0.000 1.214 346 Q HN 0.434 nan 8.270 nan 0.000 0.392 347 E N 1.300 121.604 120.200 0.174 0.000 2.320 347 E HA -0.299 4.050 4.350 -0.000 0.000 0.234 347 E C 0.226 176.959 176.600 0.222 0.000 1.183 347 E CA 0.871 57.392 56.400 0.202 0.000 0.713 347 E CB -1.204 28.635 29.700 0.231 0.000 1.226 347 E HN 0.818 nan 8.360 nan 0.000 0.382 348 E N 0.970 121.227 120.200 0.094 0.000 2.110 348 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 348 E C 1.705 178.217 176.600 -0.147 0.000 0.988 348 E CA 1.333 57.699 56.400 -0.056 0.000 0.804 348 E CB 0.157 29.833 29.700 -0.039 0.000 0.745 348 E HN 0.336 nan 8.360 nan 0.000 0.458 349 K N 0.091 120.449 120.400 -0.070 0.000 2.103 349 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 349 K C 2.131 178.548 176.600 -0.306 0.000 1.048 349 K CA 1.086 57.276 56.287 -0.162 0.000 0.930 349 K CB -0.171 32.350 32.500 0.036 0.000 0.716 349 K HN 0.149 nan 8.250 nan 0.000 0.444 350 L N 1.178 122.337 121.223 -0.107 0.000 2.056 350 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 350 L C 2.016 178.781 176.870 -0.176 0.000 1.078 350 L CA 1.303 56.115 54.840 -0.047 0.000 0.749 350 L CB -0.536 41.632 42.059 0.181 0.000 0.901 350 L HN 0.097 nan 8.230 nan 0.000 0.433 351 L N -0.786 120.183 121.223 -0.422 0.000 2.046 351 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 351 L C 2.269 178.873 176.870 -0.443 0.000 1.077 351 L CA 1.855 56.225 54.840 -0.783 0.000 0.747 351 L CB -0.683 40.585 42.059 -1.319 0.000 0.896 351 L HN 0.299 nan 8.230 nan 0.000 0.432 352 L N -0.502 120.459 121.223 -0.436 0.000 2.046 352 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 352 L C 2.713 179.316 176.870 -0.445 0.000 1.077 352 L CA 1.184 55.782 54.840 -0.404 0.000 0.747 352 L CB -1.122 40.655 42.059 -0.470 0.000 0.896 352 L HN 0.389 nan 8.230 nan 0.000 0.432 353 A N -0.211 122.233 122.820 -0.625 0.000 1.933 353 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 353 A C 2.345 179.849 177.584 -0.134 0.000 1.175 353 A CA 1.716 53.530 52.037 -0.371 0.000 0.628 353 A CB -0.749 18.080 19.000 -0.285 0.000 0.814 353 A HN 0.203 nan 8.150 nan 0.000 0.444 354 V N -0.027 119.810 119.914 -0.127 0.000 2.358 354 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 354 V C 2.553 178.659 176.094 0.021 0.000 1.047 354 V CA 1.811 64.087 62.300 -0.040 0.000 1.035 354 V CB -0.737 31.073 31.823 -0.021 0.000 0.658 354 V HN 0.560 nan 8.190 nan 0.000 0.452 355 L N -0.133 121.097 121.223 0.012 0.000 1.994 355 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 355 L C 2.615 179.547 176.870 0.103 0.000 1.071 355 L CA 2.208 57.124 54.840 0.128 0.000 0.745 355 L CB -0.607 41.480 42.059 0.046 0.000 0.892 355 L HN 0.303 nan 8.230 nan 0.000 0.431 356 K N -0.483 119.956 120.400 0.064 0.000 2.026 356 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 356 K C 2.020 178.649 176.600 0.049 0.000 1.048 356 K CA 2.017 58.362 56.287 0.096 0.000 0.929 356 K CB -0.103 32.495 32.500 0.163 0.000 0.713 356 K HN 0.187 nan 8.250 nan 0.000 0.439 357 T N 0.445 115.014 114.554 0.024 0.000 2.684 357 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 357 T C 1.986 176.635 174.700 -0.085 0.000 1.036 357 T CA 1.741 63.836 62.100 -0.008 0.000 1.148 357 T CB -0.254 68.607 68.868 -0.011 0.000 0.863 357 T HN 0.256 nan 8.240 nan 0.000 0.436 358 S N 1.382 117.005 115.700 -0.129 0.000 2.356 358 S HA 0.017 4.487 4.470 -0.000 0.000 0.223 358 S C 2.072 176.415 174.600 -0.428 0.000 1.032 358 S CA 0.935 58.942 58.200 -0.320 0.000 1.005 358 S CB -0.513 62.410 63.200 -0.461 0.000 0.867 358 S HN 0.346 nan 8.310 nan 0.000 0.449 359 L N 0.955 121.980 121.223 -0.330 0.000 2.046 359 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 359 L C 2.243 178.779 176.870 -0.557 0.000 1.077 359 L CA 1.143 55.662 54.840 -0.535 0.000 0.747 359 L CB -0.595 41.313 42.059 -0.252 0.000 0.896 359 L HN 0.295 nan 8.230 nan 0.000 0.432 360 I N -0.292 120.169 120.570 -0.182 0.000 2.286 360 I HA -0.140 4.029 4.170 -0.000 0.000 0.248 360 I C 1.731 177.799 176.117 -0.082 0.000 1.115 360 I CA 0.658 61.952 61.300 -0.010 0.000 1.392 360 I CB -0.803 37.269 38.000 0.120 0.000 1.065 360 I HN 0.228 nan 8.210 nan 0.000 0.418 364 D N 2.045 122.476 120.400 0.051 0.000 2.399 364 D HA 0.361 5.001 4.640 -0.000 0.000 0.241 364 D C 0.723 177.084 176.300 0.102 0.000 1.133 364 D CA 0.578 54.667 54.000 0.149 0.000 0.890 364 D CB 1.390 42.258 40.800 0.114 0.000 1.201 364 D HN 0.188 nan 8.370 nan 0.000 0.432 365 S N 0.000 115.768 115.700 0.114 0.000 2.498 365 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 365 S CA 0.000 58.245 58.200 0.076 0.000 1.107 365 S CB 0.000 63.246 63.200 0.076 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517