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 1roz_1_B DATA FIRST_RESID 28 DATA SEQUENCE STQVRGYDFN RGVNYRALLE AFGTTGFQAT NFGRAVQQVN AMIEKKLEPL DATA SEQUENCE XXXXXXXXXX XXXXXPLTSC TIFLGYTSNL ISSGIRETIR YLVQHNMVDV DATA SEQUENCE LVTTAGGVEE DLIKCLAPTY LGEFSLRGKE LRENGINRIG NLLVPNENYC DATA SEQUENCE KFEDWLMPIL DQMVMEQNTE GVKWTPSKMI ARLGKEINNP ESVYYWAQKN DATA SEQUENCE HIPVFSPALT DGSLGDMIFF HSYKNPGLVL DIVEDLRLIN TQAIFAKCTG DATA SEQUENCE MIILGGGVVK HHIANANLMR NGADYAVYIN TAQEFDGSDS GARPDEAVSW DATA SEQUENCE GKIRVDAQPV KVYADASLVF PLLVAETFAQ KMDAFM 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.605 174.600 0.008 0.000 1.055 28 S CA 0.000 58.206 58.200 0.010 0.000 1.107 28 S CB 0.000 63.205 63.200 0.008 0.000 0.593 29 T N 3.566 118.125 114.554 0.009 0.000 2.795 29 T HA 0.435 4.786 4.350 0.000 0.000 0.282 29 T C -0.032 174.670 174.700 0.003 0.000 0.980 29 T CA -0.597 61.508 62.100 0.007 0.000 1.012 29 T CB 1.024 69.900 68.868 0.012 0.000 0.936 29 T HN 0.509 nan 8.240 nan 0.000 0.457 30 Q N 1.291 121.090 119.800 -0.001 0.000 2.306 30 Q HA 0.413 4.753 4.340 0.000 0.000 0.241 30 Q C -0.359 175.634 176.000 -0.012 0.000 0.948 30 Q CA -0.665 55.133 55.803 -0.007 0.000 0.886 30 Q CB 1.056 29.789 28.738 -0.008 0.000 1.227 30 Q HN 0.410 nan 8.270 nan 0.000 0.457 31 V N 2.665 122.566 119.914 -0.021 0.000 2.488 31 V HA 0.329 4.449 4.120 0.000 0.000 0.277 31 V C -0.135 175.942 176.094 -0.028 0.000 1.046 31 V CA 0.060 62.339 62.300 -0.035 0.000 0.986 31 V CB 0.826 32.614 31.823 -0.059 0.000 0.989 31 V HN 0.611 nan 8.190 nan 0.000 0.475 32 R N 3.514 124.000 120.500 -0.023 0.000 2.522 32 R HA 0.580 4.920 4.340 0.000 0.000 0.273 32 R C -0.278 176.014 176.300 -0.013 0.000 1.133 32 R CA 0.167 56.254 56.100 -0.022 0.000 0.969 32 R CB 1.503 31.787 30.300 -0.026 0.000 1.235 32 R HN 0.814 nan 8.270 nan 0.000 0.433 33 G N 1.681 110.474 108.800 -0.011 0.000 2.522 33 G HA2 0.247 4.207 3.960 0.000 0.000 0.304 33 G HA3 0.247 4.207 3.960 0.000 0.000 0.304 33 G C -1.241 173.646 174.900 -0.023 0.000 1.210 33 G CA -0.465 44.640 45.100 0.008 0.000 0.960 33 G HN 0.561 nan 8.290 nan 0.000 0.497 34 Y N 0.398 120.582 120.300 -0.194 0.000 2.610 34 Y HA 0.200 4.750 4.550 0.000 0.000 0.332 34 Y C 0.166 175.877 175.900 -0.314 0.000 1.201 34 Y CA -0.105 57.802 58.100 -0.323 0.000 1.465 34 Y CB 0.961 39.097 38.460 -0.540 0.000 1.283 34 Y HN 0.340 nan 8.280 nan 0.000 0.563 35 D N 5.342 125.204 120.400 -0.898 0.000 2.373 35 D HA 0.069 4.709 4.640 0.000 0.000 0.227 35 D C -0.049 175.738 176.300 -0.855 0.000 1.091 35 D CA -0.192 53.444 54.000 -0.608 0.000 0.840 35 D CB 0.210 40.763 40.800 -0.412 0.000 1.060 35 D HN 0.571 nan 8.370 nan 0.000 0.502 36 F N 2.169 121.937 119.950 -0.303 0.000 2.771 36 F HA 0.014 4.541 4.527 0.000 0.000 0.299 36 F C 2.040 177.763 175.800 -0.128 0.000 1.177 36 F CA 0.135 58.059 58.000 -0.126 0.000 1.450 36 F CB -0.065 38.956 39.000 0.036 0.000 1.114 36 F HN 0.377 nan 8.300 nan 0.000 0.587 37 N N 0.342 119.018 118.700 -0.040 0.000 2.520 37 N HA -0.088 4.652 4.740 0.000 0.000 0.185 37 N C 1.516 176.983 175.510 -0.071 0.000 1.068 37 N CA 0.597 53.626 53.050 -0.035 0.000 0.911 37 N CB -0.128 38.327 38.487 -0.054 0.000 0.961 37 N HN 0.361 nan 8.380 nan 0.000 0.446 38 R N 0.236 120.639 120.500 -0.162 0.000 2.299 38 R HA 0.148 4.488 4.340 0.000 0.000 0.197 38 R C 1.154 177.437 176.300 -0.029 0.000 0.971 38 R CA 0.375 56.393 56.100 -0.137 0.000 1.030 38 R CB 0.184 30.327 30.300 -0.261 0.000 0.932 38 R HN 0.104 nan 8.270 nan 0.000 0.477 39 G N 0.192 109.016 108.800 0.040 0.000 2.587 39 G HA2 -0.248 3.713 3.960 0.000 0.000 0.212 39 G HA3 -0.248 3.713 3.960 0.000 0.000 0.212 39 G C -0.755 174.274 174.900 0.215 0.000 1.327 39 G CA -0.632 44.534 45.100 0.111 0.000 0.898 39 G HN 0.003 nan 8.290 nan 0.000 0.551 40 V N 2.250 122.227 119.914 0.105 0.000 2.275 40 V HA 0.474 4.595 4.120 0.000 0.000 0.272 40 V C 0.166 176.096 176.094 -0.274 0.000 1.028 40 V CA -0.596 61.678 62.300 -0.044 0.000 0.810 40 V CB 1.115 32.846 31.823 -0.154 0.000 1.043 40 V HN 0.784 nan 8.190 nan 0.000 0.453 41 N N 3.537 122.099 118.700 -0.231 0.000 2.511 41 N HA 0.237 4.977 4.740 0.000 0.000 0.249 41 N C 0.454 175.759 175.510 -0.343 0.000 0.971 41 N CA -0.365 52.559 53.050 -0.209 0.000 0.938 41 N CB 1.229 39.687 38.487 -0.048 0.000 1.131 41 N HN 0.431 nan 8.380 nan 0.000 0.505 42 Y N 2.250 122.477 120.300 -0.122 0.000 2.224 42 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 42 Y C 2.480 178.280 175.900 -0.167 0.000 1.146 42 Y CA 1.022 59.026 58.100 -0.160 0.000 1.182 42 Y CB -0.030 38.381 38.460 -0.081 0.000 0.983 42 Y HN 0.487 nan 8.280 nan 0.000 0.524 43 R N 0.671 121.194 120.500 0.039 0.000 2.073 43 R HA -0.146 4.194 4.340 0.000 0.000 0.234 43 R C 2.282 178.547 176.300 -0.058 0.000 1.134 43 R CA 1.390 57.495 56.100 0.009 0.000 0.952 43 R CB -0.642 29.670 30.300 0.020 0.000 0.850 43 R HN 0.361 nan 8.270 nan 0.000 0.433 44 A N 1.094 123.854 122.820 -0.101 0.000 1.930 44 A HA -0.152 4.168 4.320 0.000 0.000 0.217 44 A C 2.146 179.552 177.584 -0.297 0.000 1.175 44 A CA 1.102 53.080 52.037 -0.099 0.000 0.627 44 A CB -0.541 18.480 19.000 0.035 0.000 0.815 44 A HN 0.334 nan 8.150 nan 0.000 0.443 45 L N -0.012 120.807 121.223 -0.674 0.000 2.017 45 L HA -0.133 4.207 4.340 0.000 0.000 0.208 45 L C 2.303 178.768 176.870 -0.676 0.000 1.073 45 L CA 1.768 56.008 54.840 -1.000 0.000 0.745 45 L CB -0.495 40.996 42.059 -0.948 0.000 0.894 45 L HN 0.409 nan 8.230 nan 0.000 0.432 46 L N -0.623 120.375 121.223 -0.376 0.000 2.017 46 L HA -0.228 4.112 4.340 0.000 0.000 0.208 46 L C 2.595 179.472 176.870 0.011 0.000 1.073 46 L CA 1.872 56.623 54.840 -0.147 0.000 0.745 46 L CB -0.813 41.327 42.059 0.136 0.000 0.894 46 L HN 0.469 nan 8.230 nan 0.000 0.432 47 E N 0.692 120.886 120.200 -0.010 0.000 2.160 47 E HA -0.243 4.107 4.350 0.000 0.000 0.195 47 E C 2.075 178.697 176.600 0.037 0.000 0.991 47 E CA 1.194 57.620 56.400 0.043 0.000 0.810 47 E CB 0.026 29.734 29.700 0.014 0.000 0.742 47 E HN 0.460 nan 8.360 nan 0.000 0.466 48 A N -0.043 122.740 122.820 -0.061 0.000 2.172 48 A HA -0.087 4.233 4.320 0.000 0.000 0.216 48 A C 1.572 179.174 177.584 0.030 0.000 1.154 48 A CA 0.459 52.476 52.037 -0.034 0.000 0.701 48 A CB -0.607 18.363 19.000 -0.049 0.000 0.789 48 A HN 0.303 nan 8.150 nan 0.000 0.465 49 F N 0.523 120.530 119.950 0.095 0.000 2.171 49 F HA -0.055 4.472 4.527 0.000 0.000 0.300 49 F C 2.553 178.425 175.800 0.120 0.000 1.090 49 F CA 0.712 58.785 58.000 0.122 0.000 1.293 49 F CB -1.142 37.989 39.000 0.219 0.000 1.013 49 F HN 0.296 nan 8.300 nan 0.000 0.486 50 G N -0.933 108.048 108.800 0.302 0.000 2.469 50 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 50 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 50 G C 1.477 176.448 174.900 0.119 0.000 1.136 50 G CA 1.665 46.875 45.100 0.184 0.000 0.759 50 G HN 0.427 nan 8.290 nan 0.000 0.562 51 T N -3.447 111.165 114.554 0.096 0.000 3.105 51 T HA 0.221 4.572 4.350 0.000 0.000 0.253 51 T C 1.872 176.587 174.700 0.025 0.000 1.047 51 T CA 0.918 63.045 62.100 0.045 0.000 0.944 51 T CB 0.424 69.307 68.868 0.024 0.000 1.016 51 T HN 0.042 nan 8.240 nan 0.000 0.544 52 T N 1.408 116.003 114.554 0.068 0.000 3.014 52 T HA 0.480 4.830 4.350 0.000 0.000 0.263 52 T C 1.120 175.748 174.700 -0.120 0.000 1.078 52 T CA 0.896 63.017 62.100 0.035 0.000 1.135 52 T CB -0.482 68.495 68.868 0.181 0.000 0.895 52 T HN 0.975 nan 8.240 nan 0.000 0.480 53 G N 0.534 109.260 108.800 -0.123 0.000 2.541 53 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 53 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 53 G C -0.351 174.421 174.900 -0.213 0.000 1.286 53 G CA -0.793 44.105 45.100 -0.337 0.000 0.894 53 G HN 0.150 nan 8.290 nan 0.000 0.575 54 F N -1.850 118.128 119.950 0.047 0.000 2.697 54 F HA -0.293 4.234 4.527 -0.000 0.000 0.250 54 F C 2.409 178.233 175.800 0.039 0.000 1.066 54 F CA 1.721 59.735 58.000 0.023 0.000 1.366 54 F CB -1.635 37.371 39.000 0.010 0.000 2.184 54 F HN 0.609 nan 8.300 nan 0.000 0.407 55 Q N 0.528 120.485 119.800 0.262 0.000 2.297 55 Q HA 0.124 4.464 4.340 0.000 0.000 0.204 55 Q C 2.242 178.313 176.000 0.117 0.000 0.962 55 Q CA 1.365 57.270 55.803 0.171 0.000 0.879 55 Q CB -0.829 27.993 28.738 0.141 0.000 0.947 55 Q HN 0.643 nan 8.270 nan 0.000 0.462 56 A N 0.422 123.280 122.820 0.063 0.000 1.908 56 A HA -0.173 4.147 4.320 0.000 0.000 0.218 56 A C 2.323 180.026 177.584 0.198 0.000 1.181 56 A CA 2.004 54.034 52.037 -0.012 0.000 0.627 56 A CB -0.761 18.307 19.000 0.113 0.000 0.818 56 A HN 0.352 nan 8.150 nan 0.000 0.445 57 T N 0.494 115.149 114.554 0.167 0.000 2.777 57 T HA -0.107 4.243 4.350 0.000 0.000 0.266 57 T C 1.835 176.635 174.700 0.167 0.000 1.040 57 T CA 1.388 63.584 62.100 0.159 0.000 1.141 57 T CB -0.382 68.545 68.868 0.099 0.000 0.868 57 T HN 0.489 nan 8.240 nan 0.000 0.444 58 N N 0.867 119.674 118.700 0.178 0.000 2.223 58 N HA -0.040 4.701 4.740 0.000 0.000 0.185 58 N C 1.474 177.094 175.510 0.183 0.000 1.016 58 N CA 0.690 53.847 53.050 0.180 0.000 0.863 58 N CB -0.461 38.156 38.487 0.216 0.000 0.983 58 N HN 0.396 nan 8.380 nan 0.000 0.429 59 F N 1.318 121.310 119.950 0.069 0.000 2.146 59 F HA 0.023 4.550 4.527 0.000 0.000 0.298 59 F C 2.197 178.052 175.800 0.091 0.000 1.096 59 F CA 1.490 59.524 58.000 0.056 0.000 1.275 59 F CB -0.635 38.339 39.000 -0.043 0.000 1.008 59 F HN -0.015 nan 8.300 nan 0.000 0.480 60 G N 0.357 109.232 108.800 0.124 0.000 2.422 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 60 G C 1.796 176.662 174.900 -0.055 0.000 1.146 60 G CA 0.754 45.872 45.100 0.029 0.000 0.769 60 G HN 0.348 nan 8.290 nan 0.000 0.547 61 R N 0.489 120.991 120.500 0.003 0.000 2.092 61 R HA 0.096 4.437 4.340 0.000 0.000 0.231 61 R C 3.005 179.290 176.300 -0.026 0.000 1.119 61 R CA 1.045 57.153 56.100 0.012 0.000 0.970 61 R CB -0.342 29.996 30.300 0.062 0.000 0.864 61 R HN 0.338 nan 8.270 nan 0.000 0.440 62 A N 0.798 123.579 122.820 -0.065 0.000 1.902 62 A HA -0.106 4.214 4.320 0.000 0.000 0.217 62 A C 2.351 179.835 177.584 -0.166 0.000 1.181 62 A CA 1.286 53.277 52.037 -0.078 0.000 0.623 62 A CB -0.515 18.447 19.000 -0.063 0.000 0.818 62 A HN 0.108 nan 8.150 nan 0.000 0.443 63 V N 0.135 119.857 119.914 -0.320 0.000 2.332 63 V HA -0.337 3.783 4.120 0.000 0.000 0.248 63 V C 2.675 178.672 176.094 -0.163 0.000 1.055 63 V CA 2.315 64.439 62.300 -0.294 0.000 1.038 63 V CB -0.908 30.708 31.823 -0.346 0.000 0.651 63 V HN 0.648 nan 8.190 nan 0.000 0.450 64 Q N -0.870 118.863 119.800 -0.111 0.000 2.050 64 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 64 Q C 2.441 178.409 176.000 -0.054 0.000 0.980 64 Q CA 1.388 57.153 55.803 -0.063 0.000 0.840 64 Q CB -0.249 28.476 28.738 -0.021 0.000 0.898 64 Q HN 0.568 nan 8.270 nan 0.000 0.424 65 Q N 0.061 119.845 119.800 -0.026 0.000 2.084 65 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 65 Q C 2.277 178.227 176.000 -0.084 0.000 0.978 65 Q CA 1.065 56.876 55.803 0.014 0.000 0.844 65 Q CB -0.361 28.426 28.738 0.082 0.000 0.898 65 Q HN 0.250 nan 8.270 nan 0.000 0.426 66 V N 1.966 121.814 119.914 -0.110 0.000 2.427 66 V HA -0.204 3.917 4.120 0.000 0.000 0.248 66 V C 1.918 177.833 176.094 -0.298 0.000 1.051 66 V CA 1.525 63.715 62.300 -0.184 0.000 1.048 66 V CB -0.541 31.189 31.823 -0.156 0.000 0.666 66 V HN 0.324 nan 8.190 nan 0.000 0.456 67 N N 0.567 119.124 118.700 -0.239 0.000 2.223 67 N HA -0.097 4.644 4.740 0.000 0.000 0.185 67 N C 1.899 177.276 175.510 -0.221 0.000 1.016 67 N CA 1.567 54.482 53.050 -0.225 0.000 0.863 67 N CB -0.341 38.055 38.487 -0.151 0.000 0.983 67 N HN 0.498 nan 8.380 nan 0.000 0.429 68 A N 1.113 123.801 122.820 -0.220 0.000 1.902 68 A HA -0.080 4.240 4.320 0.000 0.000 0.217 68 A C 2.337 179.599 177.584 -0.537 0.000 1.181 68 A CA 1.115 52.998 52.037 -0.257 0.000 0.623 68 A CB -0.469 18.459 19.000 -0.120 0.000 0.818 68 A HN 0.178 nan 8.150 nan 0.000 0.443 69 M N -0.643 118.522 119.600 -0.725 0.000 2.080 69 M HA -0.158 4.322 4.480 0.000 0.000 0.260 69 M C 2.089 178.194 176.300 -0.325 0.000 1.068 69 M CA 1.741 56.615 55.300 -0.709 0.000 1.109 69 M CB -0.518 31.841 32.600 -0.403 0.000 1.342 69 M HN 0.434 nan 8.290 nan 0.000 0.405 70 I N -0.503 119.904 120.570 -0.272 0.000 2.252 70 I HA -0.247 3.923 4.170 0.000 0.000 0.245 70 I C 2.368 178.407 176.117 -0.129 0.000 1.102 70 I CA 0.945 62.158 61.300 -0.145 0.000 1.385 70 I CB -0.538 37.343 38.000 -0.198 0.000 1.064 70 I HN 0.247 nan 8.210 nan 0.000 0.414 71 E N 0.979 121.084 120.200 -0.158 0.000 2.077 71 E HA -0.254 4.097 4.350 0.000 0.000 0.193 71 E C 2.022 178.569 176.600 -0.088 0.000 0.989 71 E CA 1.247 57.577 56.400 -0.116 0.000 0.800 71 E CB -0.248 29.394 29.700 -0.096 0.000 0.746 71 E HN 0.265 nan 8.360 nan 0.000 0.452 72 K N 1.711 122.051 120.400 -0.100 0.000 2.026 72 K HA -0.144 4.176 4.320 0.000 0.000 0.208 72 K C 2.003 178.598 176.600 -0.009 0.000 1.048 72 K CA 1.736 58.007 56.287 -0.028 0.000 0.929 72 K CB -0.250 32.253 32.500 0.005 0.000 0.713 72 K HN -0.006 nan 8.250 nan 0.000 0.439 73 K N 0.261 120.651 120.400 -0.017 0.000 2.103 73 K HA -0.120 4.200 4.320 0.000 0.000 0.207 73 K C 1.741 178.333 176.600 -0.013 0.000 1.048 73 K CA 1.560 57.864 56.287 0.028 0.000 0.930 73 K CB -0.140 32.419 32.500 0.098 0.000 0.716 73 K HN 0.224 nan 8.250 nan 0.000 0.444 74 L N 1.032 122.211 121.223 -0.074 0.000 2.478 74 L HA 0.040 4.380 4.340 0.000 0.000 0.223 74 L C 0.623 177.450 176.870 -0.071 0.000 1.140 74 L CA 0.142 54.910 54.840 -0.121 0.000 0.842 74 L CB -0.213 41.731 42.059 -0.192 0.000 0.953 74 L HN 0.206 nan 8.230 nan 0.000 0.452 75 E N 1.135 121.312 120.200 -0.039 0.000 2.414 75 E HA 0.060 4.410 4.350 0.000 0.000 0.263 75 E C -2.080 174.513 176.600 -0.010 0.000 1.000 75 E CA -1.728 54.660 56.400 -0.019 0.000 0.914 75 E CB 0.559 30.261 29.700 0.003 0.000 0.948 75 E HN -0.015 nan 8.360 nan 0.000 0.444 76 P HA 0.024 nan 4.420 nan 0.000 0.272 76 P C -0.415 176.889 177.300 0.007 0.000 1.230 76 P CA 0.032 63.129 63.100 -0.005 0.000 0.788 76 P CB 0.629 32.324 31.700 -0.008 0.000 0.949 94 L N 2.317 123.559 121.223 0.031 0.000 2.483 94 L HA 0.617 4.957 4.340 0.000 0.000 0.276 94 L C 0.628 177.527 176.870 0.048 0.000 1.213 94 L CA 1.212 56.079 54.840 0.044 0.000 0.843 94 L CB 0.656 42.742 42.059 0.044 0.000 1.107 94 L HN 0.712 nan 8.230 nan 0.000 0.487 95 T N -0.702 113.887 114.554 0.059 0.000 2.864 95 T HA 0.346 4.696 4.350 0.000 0.000 0.289 95 T C 0.695 175.435 174.700 0.066 0.000 1.082 95 T CA -0.179 61.956 62.100 0.059 0.000 1.009 95 T CB 1.281 70.194 68.868 0.075 0.000 1.234 95 T HN 0.414 nan 8.240 nan 0.000 0.526 96 S N -0.545 115.191 115.700 0.059 0.000 2.555 96 S HA 0.153 4.623 4.470 0.000 0.000 0.230 96 S C 0.506 175.163 174.600 0.095 0.000 0.978 96 S CA -0.042 58.198 58.200 0.068 0.000 0.934 96 S CB -0.744 62.486 63.200 0.050 0.000 0.766 96 S HN 0.801 nan 8.310 nan 0.000 0.533 97 C N 1.977 121.338 119.300 0.101 0.000 2.727 97 C HA 0.386 4.846 4.460 0.000 0.000 0.369 97 C C -0.248 174.821 174.990 0.131 0.000 1.067 97 C CA -0.692 58.406 59.018 0.133 0.000 1.273 97 C CB 0.238 28.047 27.740 0.114 0.000 1.778 97 C HN 0.189 nan 8.230 nan 0.000 0.467 98 T N 6.841 121.482 114.554 0.145 0.000 2.737 98 T HA 0.389 4.739 4.350 0.000 0.000 0.296 98 T C 0.050 174.829 174.700 0.131 0.000 0.922 98 T CA 0.310 62.462 62.100 0.086 0.000 1.079 98 T CB -0.007 68.903 68.868 0.069 0.000 0.892 98 T HN 0.546 nan 8.240 nan 0.000 0.514 99 I N 4.035 124.646 120.570 0.069 0.000 2.321 99 I HA 0.351 4.521 4.170 0.000 0.000 0.291 99 I C -0.540 175.608 176.117 0.050 0.000 0.998 99 I CA -0.725 60.669 61.300 0.157 0.000 1.227 99 I CB 0.876 38.992 38.000 0.194 0.000 1.368 99 I HN 0.476 nan 8.210 nan 0.000 0.466 100 F N 6.882 126.890 119.950 0.096 0.000 2.391 100 F HA 0.366 4.893 4.527 0.001 0.000 0.359 100 F C -0.089 175.760 175.800 0.081 0.000 1.122 100 F CA -0.669 57.382 58.000 0.084 0.000 1.120 100 F CB 1.182 40.214 39.000 0.053 0.000 1.142 100 F HN 0.249 nan 8.300 nan 0.000 0.483 101 L N 3.928 125.286 121.223 0.226 0.000 2.287 101 L HA 0.848 5.188 4.340 0.000 0.000 0.287 101 L C -0.207 176.776 176.870 0.188 0.000 1.022 101 L CA -0.185 54.775 54.840 0.200 0.000 0.814 101 L CB 1.064 43.233 42.059 0.183 0.000 1.217 101 L HN 0.578 nan 8.230 nan 0.000 0.420 102 G N 4.245 113.124 108.800 0.132 0.000 2.495 102 G HA2 0.645 4.605 3.960 0.000 0.000 0.318 102 G HA3 0.645 4.605 3.960 0.000 0.000 0.318 102 G C -2.005 172.919 174.900 0.039 0.000 1.257 102 G CA -0.415 44.682 45.100 -0.005 0.000 0.962 102 G HN 0.696 nan 8.290 nan 0.000 0.483 103 Y N -1.163 119.137 120.300 0.000 0.000 2.521 103 Y HA 0.669 5.219 4.550 0.000 0.000 0.332 103 Y C 0.207 176.108 175.900 0.003 0.000 1.121 103 Y CA -1.494 56.583 58.100 -0.039 0.000 1.037 103 Y CB 0.396 38.797 38.460 -0.098 0.000 1.330 103 Y HN 0.740 nan 8.280 nan 0.000 0.452 104 T N -1.246 113.383 114.554 0.125 0.000 2.813 104 T HA 0.178 4.528 4.350 0.000 0.000 0.297 104 T C 0.971 175.756 174.700 0.142 0.000 1.036 104 T CA 0.114 62.263 62.100 0.082 0.000 1.044 104 T CB 1.319 70.225 68.868 0.062 0.000 0.993 104 T HN 0.771 nan 8.240 nan 0.000 0.535 105 S N 2.046 117.802 115.700 0.094 0.000 2.365 105 S HA -0.202 4.268 4.470 0.000 0.000 0.225 105 S C 2.291 176.952 174.600 0.102 0.000 1.039 105 S CA 1.579 59.842 58.200 0.105 0.000 1.033 105 S CB -0.707 62.530 63.200 0.062 0.000 0.887 105 S HN 0.952 nan 8.310 nan 0.000 0.447 106 N N 2.016 120.764 118.700 0.079 0.000 2.272 106 N HA -0.129 4.611 4.740 0.000 0.000 0.185 106 N C 1.520 177.065 175.510 0.057 0.000 1.014 106 N CA 1.002 54.090 53.050 0.064 0.000 0.870 106 N CB -0.785 37.742 38.487 0.066 0.000 0.975 106 N HN 0.408 nan 8.380 nan 0.000 0.433 107 L N 0.011 121.277 121.223 0.072 0.000 2.275 107 L HA 0.030 4.370 4.340 0.000 0.000 0.215 107 L C 2.053 178.923 176.870 0.000 0.000 1.119 107 L CA 0.420 55.281 54.840 0.035 0.000 0.790 107 L CB -0.178 41.896 42.059 0.026 0.000 0.919 107 L HN 0.094 nan 8.230 nan 0.000 0.443 108 I N -1.036 119.560 120.570 0.042 0.000 2.876 108 I HA -0.116 4.055 4.170 0.000 0.000 0.264 108 I C 2.378 178.492 176.117 -0.005 0.000 1.204 108 I CA 0.920 62.229 61.300 0.015 0.000 1.485 108 I CB -0.510 37.559 38.000 0.115 0.000 1.103 108 I HN 0.159 nan 8.210 nan 0.000 0.446 109 S N 0.883 116.587 115.700 0.007 0.000 2.387 109 S HA -0.055 4.416 4.470 0.000 0.000 0.226 109 S C 1.305 175.884 174.600 -0.034 0.000 1.026 109 S CA 0.626 58.816 58.200 -0.016 0.000 0.972 109 S CB -0.207 62.994 63.200 0.003 0.000 0.814 109 S HN 0.619 nan 8.310 nan 0.000 0.477 110 S N 0.993 116.681 115.700 -0.020 0.000 2.626 110 S HA 0.421 4.891 4.470 0.000 0.000 0.257 110 S C 1.457 176.035 174.600 -0.036 0.000 1.288 110 S CA -0.125 58.061 58.200 -0.022 0.000 0.980 110 S CB 0.580 63.781 63.200 0.002 0.000 0.975 110 S HN 0.263 nan 8.310 nan 0.000 0.577 111 G N -0.245 108.537 108.800 -0.030 0.000 2.679 111 G HA2 0.005 3.965 3.960 0.000 0.000 0.212 111 G HA3 0.005 3.965 3.960 0.000 0.000 0.212 111 G C 0.972 175.857 174.900 -0.025 0.000 1.137 111 G CA 0.039 45.117 45.100 -0.036 0.000 0.787 111 G HN 0.625 nan 8.290 nan 0.000 0.534 112 I N 0.914 121.479 120.570 -0.008 0.000 2.850 112 I HA -0.061 4.109 4.170 0.000 0.000 0.266 112 I C 2.486 178.570 176.117 -0.054 0.000 1.257 112 I CA 0.501 61.810 61.300 0.015 0.000 1.465 112 I CB -0.688 37.322 38.000 0.016 0.000 1.091 112 I HN 0.228 nan 8.210 nan 0.000 0.467 113 R N 1.280 121.731 120.500 -0.081 0.000 2.096 113 R HA -0.198 4.143 4.340 0.000 0.000 0.235 113 R C 1.787 178.028 176.300 -0.098 0.000 1.127 113 R CA 1.427 57.456 56.100 -0.120 0.000 0.968 113 R CB 0.163 30.406 30.300 -0.094 0.000 0.861 113 R HN 0.229 nan 8.270 nan 0.000 0.440 114 E N -0.535 119.628 120.200 -0.062 0.000 2.107 114 E HA -0.061 4.289 4.350 0.000 0.000 0.191 114 E C 1.884 178.470 176.600 -0.024 0.000 0.982 114 E CA 1.856 58.229 56.400 -0.045 0.000 0.809 114 E CB -0.210 29.462 29.700 -0.047 0.000 0.756 114 E HN 0.367 nan 8.360 nan 0.000 0.459 115 T N 0.592 115.143 114.554 -0.006 0.000 2.708 115 T HA -0.102 4.248 4.350 0.000 0.000 0.266 115 T C 1.987 176.735 174.700 0.081 0.000 1.037 115 T CA 1.102 63.223 62.100 0.035 0.000 1.146 115 T CB -0.253 68.687 68.868 0.121 0.000 0.865 115 T HN 0.094 nan 8.240 nan 0.000 0.435 116 I N 0.637 121.216 120.570 0.015 0.000 2.252 116 I HA -0.122 4.048 4.170 0.000 0.000 0.245 116 I C 2.981 179.015 176.117 -0.138 0.000 1.102 116 I CA 0.929 62.168 61.300 -0.103 0.000 1.385 116 I CB -0.342 37.419 38.000 -0.399 0.000 1.064 116 I HN 0.081 nan 8.210 nan 0.000 0.414 117 R N 0.680 121.105 120.500 -0.125 0.000 2.105 117 R HA -0.255 4.085 4.340 0.000 0.000 0.239 117 R C 2.403 178.590 176.300 -0.190 0.000 1.135 117 R CA 1.917 57.942 56.100 -0.125 0.000 0.967 117 R CB -0.752 29.518 30.300 -0.050 0.000 0.861 117 R HN 0.368 nan 8.270 nan 0.000 0.442 118 Y N 1.461 121.621 120.300 -0.232 0.000 2.097 118 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 118 Y C 2.207 177.950 175.900 -0.262 0.000 1.152 118 Y CA 2.020 59.981 58.100 -0.232 0.000 1.136 118 Y CB -0.607 37.771 38.460 -0.137 0.000 0.975 118 Y HN 0.008 nan 8.280 nan 0.000 0.498 119 L N -0.967 120.063 121.223 -0.322 0.000 2.042 119 L HA -0.240 4.100 4.340 0.000 0.000 0.210 119 L C 2.330 178.907 176.870 -0.488 0.000 1.076 119 L CA 1.312 55.833 54.840 -0.531 0.000 0.749 119 L CB -0.835 40.943 42.059 -0.468 0.000 0.893 119 L HN 0.171 nan 8.230 nan 0.000 0.432 120 V N -0.537 119.161 119.914 -0.361 0.000 2.379 120 V HA -0.272 3.848 4.120 0.000 0.000 0.245 120 V C 2.457 178.324 176.094 -0.377 0.000 1.044 120 V CA 1.703 63.838 62.300 -0.276 0.000 1.036 120 V CB -0.518 31.214 31.823 -0.151 0.000 0.664 120 V HN 0.519 nan 8.190 nan 0.000 0.453 121 Q N -0.144 119.255 119.800 -0.669 0.000 2.112 121 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 121 Q C 1.586 176.918 176.000 -1.113 0.000 0.987 121 Q CA 1.766 56.797 55.803 -1.287 0.000 0.858 121 Q CB -0.078 27.511 28.738 -1.914 0.000 0.905 121 Q HN 0.710 nan 8.270 nan 0.000 0.420 122 H N 0.095 118.781 119.070 -0.640 0.000 2.537 122 H HA 0.164 4.720 4.556 0.000 0.000 0.295 122 H C -0.063 175.050 175.328 -0.358 0.000 1.054 122 H CA -0.103 55.651 56.048 -0.489 0.000 1.156 122 H CB 0.091 29.488 29.762 -0.607 0.000 1.468 122 H HN 0.348 nan 8.280 nan 0.000 0.551 123 N N 0.894 119.450 118.700 -0.239 0.000 2.716 123 N HA -0.199 4.541 4.740 0.000 0.000 0.250 123 N C 0.906 176.306 175.510 -0.184 0.000 1.033 123 N CA 0.521 53.491 53.050 -0.134 0.000 0.727 123 N CB -0.990 37.496 38.487 -0.002 0.000 0.950 123 N HN 0.498 nan 8.380 nan 0.000 0.541 124 M N -0.990 118.351 119.600 -0.432 0.000 2.506 124 M HA 0.003 4.483 4.480 0.000 0.000 0.260 124 M C 0.970 177.132 176.300 -0.231 0.000 1.104 124 M CA 0.657 55.583 55.300 -0.624 0.000 1.112 124 M CB 0.423 32.438 32.600 -0.975 0.000 1.401 124 M HN 0.128 nan 8.290 nan 0.000 0.473 125 V N -4.328 115.470 119.914 -0.194 0.000 3.074 125 V HA 0.447 4.567 4.120 0.000 0.000 0.314 125 V C -0.393 175.671 176.094 -0.050 0.000 1.117 125 V CA -0.931 61.325 62.300 -0.072 0.000 1.014 125 V CB 1.896 33.664 31.823 -0.091 0.000 1.057 125 V HN 0.058 nan 8.190 nan 0.000 0.438 126 D N 0.305 120.669 120.400 -0.060 0.000 2.422 126 D HA 0.253 4.893 4.640 0.000 0.000 0.218 126 D C 0.002 176.227 176.300 -0.124 0.000 1.047 126 D CA 0.873 54.820 54.000 -0.089 0.000 0.885 126 D CB 1.865 42.595 40.800 -0.116 0.000 1.035 126 D HN 0.389 nan 8.370 nan 0.000 0.502 127 V N 1.837 121.647 119.914 -0.174 0.000 2.760 127 V HA 0.371 4.491 4.120 0.000 0.000 0.309 127 V C -0.644 175.482 176.094 0.053 0.000 1.077 127 V CA -0.736 61.508 62.300 -0.092 0.000 0.910 127 V CB 2.976 34.620 31.823 -0.298 0.000 1.008 127 V HN -0.040 nan 8.190 nan 0.000 0.424 128 L N 4.201 125.491 121.223 0.112 0.000 2.346 128 L HA 0.805 5.145 4.340 0.000 0.000 0.274 128 L C -1.022 175.928 176.870 0.134 0.000 1.007 128 L CA -0.906 54.023 54.840 0.149 0.000 0.818 128 L CB 2.199 44.383 42.059 0.208 0.000 1.284 128 L HN 0.359 nan 8.230 nan 0.000 0.424 129 V N 1.506 121.433 119.914 0.023 0.000 2.569 129 V HA 0.610 4.730 4.120 0.000 0.000 0.301 129 V C -0.332 175.577 176.094 -0.309 0.000 1.044 129 V CA -0.300 62.008 62.300 0.014 0.000 0.874 129 V CB 2.003 33.928 31.823 0.170 0.000 1.002 129 V HN 0.861 nan 8.190 nan 0.000 0.424 130 T N 2.611 117.004 114.554 -0.270 0.000 2.843 130 T HA 0.620 4.970 4.350 0.000 0.000 0.302 130 T C 0.013 174.633 174.700 -0.134 0.000 1.232 130 T CA 0.161 62.049 62.100 -0.353 0.000 1.009 130 T CB 2.002 70.579 68.868 -0.485 0.000 1.254 130 T HN 0.855 nan 8.240 nan 0.000 0.504 131 T N 0.862 115.366 114.554 -0.083 0.000 2.771 131 T HA 0.600 4.950 4.350 0.000 0.000 0.290 131 T C 1.882 176.564 174.700 -0.029 0.000 1.005 131 T CA -0.076 61.995 62.100 -0.047 0.000 0.944 131 T CB 0.066 68.917 68.868 -0.029 0.000 1.147 131 T HN 0.782 nan 8.240 nan 0.000 0.534 132 A N 0.512 123.319 122.820 -0.023 0.000 1.892 132 A HA 0.067 4.387 4.320 0.000 0.000 0.218 132 A C 2.528 180.119 177.584 0.012 0.000 1.188 132 A CA 2.068 54.099 52.037 -0.011 0.000 0.631 132 A CB -1.860 17.138 19.000 -0.004 0.000 0.822 132 A HN 1.079 nan 8.150 nan 0.000 0.447 133 G N -0.818 107.998 108.800 0.025 0.000 2.450 133 G HA2 0.011 3.971 3.960 0.000 0.000 0.220 133 G HA3 0.011 3.971 3.960 0.000 0.000 0.220 133 G C 1.462 176.403 174.900 0.068 0.000 1.130 133 G CA 1.227 46.353 45.100 0.043 0.000 0.760 133 G HN 0.790 nan 8.290 nan 0.000 0.557 134 G N -0.050 108.805 108.800 0.093 0.000 2.470 134 G HA2 -0.029 3.931 3.960 0.000 0.000 0.220 134 G HA3 -0.029 3.931 3.960 0.000 0.000 0.220 134 G C 1.564 176.616 174.900 0.254 0.000 1.121 134 G CA 1.217 46.440 45.100 0.205 0.000 0.766 134 G HN 0.363 nan 8.290 nan 0.000 0.553 135 V N 1.173 121.114 119.914 0.046 0.000 2.391 135 V HA -0.047 4.073 4.120 0.000 0.000 0.237 135 V C 2.717 178.815 176.094 0.008 0.000 1.046 135 V CA 1.664 63.870 62.300 -0.157 0.000 1.053 135 V CB -0.326 31.310 31.823 -0.313 0.000 0.704 135 V HN 0.634 nan 8.190 nan 0.000 0.475 136 E N 1.069 121.259 120.200 -0.017 0.000 2.085 136 E HA -0.309 4.041 4.350 0.000 0.000 0.194 136 E C 1.797 178.247 176.600 -0.249 0.000 0.994 136 E CA 1.978 58.295 56.400 -0.138 0.000 0.801 136 E CB -0.465 29.150 29.700 -0.142 0.000 0.743 136 E HN 0.706 nan 8.360 nan 0.000 0.453 137 E N 0.844 120.977 120.200 -0.112 0.000 2.268 137 E HA -0.181 4.170 4.350 0.000 0.000 0.195 137 E C 1.627 178.168 176.600 -0.098 0.000 0.995 137 E CA 1.201 57.525 56.400 -0.126 0.000 0.836 137 E CB -0.074 29.600 29.700 -0.042 0.000 0.763 137 E HN 0.397 nan 8.360 nan 0.000 0.491 138 D N 0.710 121.120 120.400 0.017 0.000 2.123 138 D HA -0.120 4.521 4.640 0.000 0.000 0.200 138 D C 1.917 178.186 176.300 -0.052 0.000 0.976 138 D CA 0.825 54.844 54.000 0.031 0.000 0.831 138 D CB 0.074 40.994 40.800 0.200 0.000 0.974 138 D HN 0.069 nan 8.370 nan 0.000 0.469 139 L N 0.107 121.291 121.223 -0.064 0.000 2.027 139 L HA -0.072 4.268 4.340 0.000 0.000 0.206 139 L C 2.620 179.282 176.870 -0.346 0.000 1.074 139 L CA 0.760 55.474 54.840 -0.208 0.000 0.745 139 L CB -0.501 41.473 42.059 -0.143 0.000 0.898 139 L HN 0.136 nan 8.230 nan 0.000 0.433 140 I N -0.025 120.307 120.570 -0.396 0.000 2.264 140 I HA -0.293 3.877 4.170 0.000 0.000 0.248 140 I C 2.454 178.398 176.117 -0.289 0.000 1.111 140 I CA 1.371 62.435 61.300 -0.394 0.000 1.382 140 I CB -0.312 37.375 38.000 -0.522 0.000 1.060 140 I HN 0.214 nan 8.210 nan 0.000 0.418 141 K N -0.052 120.203 120.400 -0.242 0.000 2.360 141 K HA -0.135 4.185 4.320 0.000 0.000 0.201 141 K C 1.911 178.396 176.600 -0.192 0.000 1.046 141 K CA 0.989 57.156 56.287 -0.201 0.000 0.945 141 K CB -0.178 32.225 32.500 -0.162 0.000 0.750 141 K HN 0.431 nan 8.250 nan 0.000 0.464 142 C N 0.168 119.337 119.300 -0.219 0.000 2.539 142 C HA 0.130 4.591 4.460 0.000 0.000 0.268 142 C C 2.011 176.871 174.990 -0.217 0.000 1.395 142 C CA 0.065 58.952 59.018 -0.218 0.000 1.757 142 C CB -0.636 26.945 27.740 -0.265 0.000 1.851 142 C HN 0.390 nan 8.230 nan 0.000 0.545 143 L N -0.165 120.925 121.223 -0.222 0.000 2.388 143 L HA 0.379 4.719 4.340 0.000 0.000 0.209 143 L C 0.955 177.752 176.870 -0.122 0.000 1.061 143 L CA 0.603 55.342 54.840 -0.169 0.000 0.834 143 L CB -0.261 41.702 42.059 -0.160 0.000 1.029 143 L HN 0.210 nan 8.230 nan 0.000 0.473 144 A N -0.037 122.697 122.820 -0.144 0.000 2.589 144 A HA 0.699 5.019 4.320 0.000 0.000 0.296 144 A C -2.768 174.710 177.584 -0.177 0.000 1.062 144 A CA -0.925 51.039 52.037 -0.122 0.000 0.686 144 A CB 1.197 20.145 19.000 -0.087 0.000 1.282 144 A HN -0.197 nan 8.150 nan 0.000 0.404 145 P HA 0.488 nan 4.420 nan 0.000 0.278 145 P C -0.415 176.611 177.300 -0.456 0.000 1.266 145 P CA 0.014 62.897 63.100 -0.361 0.000 0.807 145 P CB 1.136 32.551 31.700 -0.475 0.000 1.094 146 T N 0.987 115.267 114.554 -0.456 0.000 2.895 146 T HA 0.488 4.838 4.350 0.000 0.000 0.283 146 T C -0.557 173.841 174.700 -0.504 0.000 1.014 146 T CA 0.124 62.028 62.100 -0.327 0.000 1.037 146 T CB 0.276 69.038 68.868 -0.177 0.000 1.006 146 T HN 0.203 nan 8.240 nan 0.000 0.468 147 Y N 0.495 120.763 120.300 -0.054 0.000 2.587 147 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 147 Y C 0.215 176.082 175.900 -0.056 0.000 1.065 147 Y CA -1.308 56.763 58.100 -0.049 0.000 1.126 147 Y CB 0.993 39.428 38.460 -0.041 0.000 1.279 147 Y HN 0.366 nan 8.280 nan 0.000 0.489 148 L N 1.066 122.363 121.223 0.124 0.000 2.395 148 L HA 0.655 4.995 4.340 0.000 0.000 0.269 148 L C 0.624 177.506 176.870 0.021 0.000 1.133 148 L CA 0.143 55.002 54.840 0.031 0.000 0.812 148 L CB 0.719 42.789 42.059 0.018 0.000 1.125 148 L HN 0.924 nan 8.230 nan 0.000 0.452 149 G N 1.650 110.426 108.800 -0.039 0.000 3.100 149 G HA2 0.568 4.528 3.960 0.000 0.000 0.174 149 G HA3 0.568 4.528 3.960 0.000 0.000 0.174 149 G C -1.411 173.442 174.900 -0.078 0.000 1.136 149 G CA -0.297 44.775 45.100 -0.047 0.000 0.881 149 G HN 0.529 nan 8.290 nan 0.000 0.616 150 E N -1.162 118.984 120.200 -0.090 0.000 2.390 150 E HA 0.413 4.763 4.350 0.000 0.000 0.277 150 E C -0.166 176.385 176.600 -0.082 0.000 0.939 150 E CA -0.811 55.551 56.400 -0.063 0.000 0.769 150 E CB 2.464 32.178 29.700 0.022 0.000 1.251 150 E HN 0.186 nan 8.360 nan 0.000 0.450 151 F N 0.869 120.832 119.950 0.022 0.000 2.186 151 F HA -0.165 4.362 4.527 0.001 0.000 0.299 151 F C 2.526 178.338 175.800 0.019 0.000 1.090 151 F CA 1.609 59.622 58.000 0.022 0.000 1.307 151 F CB 0.008 39.021 39.000 0.021 0.000 1.019 151 F HN 0.418 nan 8.300 nan 0.000 0.489 152 S N 0.022 115.842 115.700 0.199 0.000 2.603 152 S HA 0.008 4.478 4.470 0.000 0.000 0.229 152 S C 0.674 175.317 174.600 0.072 0.000 0.972 152 S CA -0.044 58.226 58.200 0.117 0.000 0.935 152 S CB -1.117 62.139 63.200 0.092 0.000 0.769 152 S HN 0.183 nan 8.310 nan 0.000 0.536 153 L N 3.146 124.403 121.223 0.056 0.000 2.559 153 L HA 0.150 4.490 4.340 0.000 0.000 0.274 153 L C 0.552 177.443 176.870 0.035 0.000 1.205 153 L CA -0.332 54.527 54.840 0.033 0.000 0.907 153 L CB 0.203 42.271 42.059 0.015 0.000 1.153 153 L HN 0.143 nan 8.230 nan 0.000 0.490 154 R N 3.009 123.526 120.500 0.028 0.000 2.489 154 R HA 0.053 4.394 4.340 0.000 0.000 0.287 154 R C 1.249 177.563 176.300 0.023 0.000 1.053 154 R CA 0.227 56.343 56.100 0.027 0.000 1.036 154 R CB 0.302 30.614 30.300 0.021 0.000 0.966 154 R HN 0.813 nan 8.270 nan 0.000 0.432 155 G N 2.669 111.484 108.800 0.025 0.000 2.432 155 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 155 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 155 G C 1.361 176.273 174.900 0.019 0.000 1.135 155 G CA 0.590 45.704 45.100 0.023 0.000 0.767 155 G HN 0.568 nan 8.290 nan 0.000 0.550 156 K N 0.192 120.602 120.400 0.017 0.000 1.991 156 K HA -0.140 4.181 4.320 0.000 0.000 0.212 156 K C 2.469 179.076 176.600 0.012 0.000 1.049 156 K CA 1.699 57.994 56.287 0.014 0.000 0.932 156 K CB -0.139 32.368 32.500 0.012 0.000 0.717 156 K HN 0.171 nan 8.250 nan 0.000 0.441 157 E N 0.962 121.168 120.200 0.012 0.000 2.058 157 E HA -0.156 4.194 4.350 0.000 0.000 0.194 157 E C 1.969 178.575 176.600 0.009 0.000 0.997 157 E CA 1.199 57.605 56.400 0.009 0.000 0.801 157 E CB -0.174 29.530 29.700 0.007 0.000 0.746 157 E HN 0.288 nan 8.360 nan 0.000 0.450 158 L N 0.102 121.332 121.223 0.012 0.000 2.042 158 L HA -0.207 4.133 4.340 0.000 0.000 0.210 158 L C 2.672 179.553 176.870 0.018 0.000 1.076 158 L CA 1.439 56.287 54.840 0.014 0.000 0.749 158 L CB -0.365 41.705 42.059 0.018 0.000 0.893 158 L HN 0.112 nan 8.230 nan 0.000 0.432 159 R N 0.435 120.947 120.500 0.019 0.000 2.081 159 R HA -0.172 4.168 4.340 0.000 0.000 0.235 159 R C 2.086 178.397 176.300 0.019 0.000 1.131 159 R CA 1.517 57.630 56.100 0.021 0.000 0.960 159 R CB -0.068 30.243 30.300 0.019 0.000 0.856 159 R HN 0.428 nan 8.270 nan 0.000 0.436 160 E N -0.138 120.070 120.200 0.014 0.000 2.265 160 E HA -0.143 4.207 4.350 0.000 0.000 0.196 160 E C 0.956 177.562 176.600 0.010 0.000 0.996 160 E CA 0.725 57.132 56.400 0.011 0.000 0.832 160 E CB -0.017 29.688 29.700 0.008 0.000 0.756 160 E HN 0.406 nan 8.360 nan 0.000 0.491 161 N N -0.207 118.499 118.700 0.009 0.000 2.270 161 N HA 0.029 4.769 4.740 0.000 0.000 0.198 161 N C 0.595 176.113 175.510 0.012 0.000 1.117 161 N CA 0.675 53.728 53.050 0.005 0.000 0.845 161 N CB 1.409 39.894 38.487 -0.003 0.000 0.980 161 N HN 0.189 nan 8.380 nan 0.000 0.486 162 G N 1.454 110.268 108.800 0.024 0.000 2.221 162 G HA2 -0.222 3.738 3.960 0.000 0.000 0.265 162 G HA3 -0.222 3.738 3.960 0.000 0.000 0.265 162 G C -0.235 174.696 174.900 0.052 0.000 1.041 162 G CA -0.067 45.057 45.100 0.040 0.000 0.807 162 G HN 0.201 nan 8.290 nan 0.000 0.502 163 I N 0.156 120.753 120.570 0.045 0.000 2.474 163 I HA 0.422 4.593 4.170 0.000 0.000 0.294 163 I C -0.282 175.873 176.117 0.064 0.000 1.005 163 I CA -1.458 59.875 61.300 0.054 0.000 1.113 163 I CB 1.656 39.672 38.000 0.026 0.000 1.289 163 I HN 0.030 nan 8.210 nan 0.000 0.436 164 N N 5.022 123.778 118.700 0.092 0.000 2.372 164 N HA 0.391 5.131 4.740 0.000 0.000 0.291 164 N C -0.469 175.083 175.510 0.070 0.000 1.024 164 N CA -0.629 52.474 53.050 0.088 0.000 0.873 164 N CB 2.650 41.219 38.487 0.137 0.000 1.206 164 N HN 0.486 nan 8.380 nan 0.000 0.486 165 R N 2.154 122.681 120.500 0.045 0.000 2.368 165 R HA 0.526 4.866 4.340 0.000 0.000 0.302 165 R C -0.724 175.590 176.300 0.024 0.000 1.002 165 R CA -0.373 55.741 56.100 0.023 0.000 0.929 165 R CB 0.659 30.968 30.300 0.014 0.000 1.073 165 R HN 0.559 nan 8.270 nan 0.000 0.464 166 I N 5.705 126.274 120.570 -0.001 0.000 2.563 166 I HA 0.260 4.431 4.170 0.000 0.000 0.276 166 I C 0.808 176.892 176.117 -0.055 0.000 1.074 166 I CA -0.215 61.088 61.300 0.005 0.000 1.124 166 I CB 1.463 39.473 38.000 0.018 0.000 1.225 166 I HN 1.083 nan 8.210 nan 0.000 0.482 167 G N 5.883 114.669 108.800 -0.024 0.000 2.602 167 G HA2 -0.382 3.578 3.960 0.000 0.000 0.310 167 G HA3 -0.382 3.578 3.960 0.000 0.000 0.310 167 G C 0.431 174.866 174.900 -0.775 0.000 1.183 167 G CA 0.807 45.813 45.100 -0.156 0.000 0.979 167 G HN 0.815 nan 8.290 nan 0.000 0.545 168 N N 1.177 119.212 118.700 -1.108 0.000 2.321 168 N HA 0.403 5.144 4.740 0.000 0.000 0.242 168 N C 0.253 175.554 175.510 -0.348 0.000 1.141 168 N CA 0.039 52.577 53.050 -0.853 0.000 0.864 168 N CB -0.021 37.887 38.487 -0.964 0.000 1.100 168 N HN 0.670 nan 8.380 nan 0.000 0.510 169 L N -0.192 120.890 121.223 -0.236 0.000 2.322 169 L HA 0.630 4.970 4.340 0.000 0.000 0.269 169 L C -0.476 176.369 176.870 -0.043 0.000 1.012 169 L CA -1.151 53.628 54.840 -0.101 0.000 0.815 169 L CB 1.860 43.873 42.059 -0.076 0.000 1.295 169 L HN -0.083 nan 8.230 nan 0.000 0.438 170 L N 1.718 122.956 121.223 0.024 0.000 2.436 170 L HA 0.630 4.970 4.340 0.000 0.000 0.268 170 L C -1.121 175.818 176.870 0.116 0.000 0.974 170 L CA -0.713 54.166 54.840 0.065 0.000 0.826 170 L CB 2.408 44.509 42.059 0.069 0.000 1.291 170 L HN 0.190 nan 8.230 nan 0.000 0.406 171 V N 3.105 123.083 119.914 0.107 0.000 2.483 171 V HA 0.411 4.531 4.120 0.000 0.000 0.297 171 V C -2.352 173.820 176.094 0.130 0.000 1.027 171 V CA -1.768 60.594 62.300 0.104 0.000 0.855 171 V CB 2.029 33.904 31.823 0.087 0.000 0.995 171 V HN 0.536 nan 8.190 nan 0.000 0.424 172 P HA 0.260 nan 4.420 nan 0.000 0.275 172 P C 0.689 178.067 177.300 0.130 0.000 1.227 172 P CA -0.027 63.132 63.100 0.098 0.000 0.781 172 P CB 0.565 32.311 31.700 0.077 0.000 0.906 173 N N 1.397 120.195 118.700 0.164 0.000 2.137 173 N HA -0.262 4.478 4.740 0.000 0.000 0.190 173 N C 1.452 177.083 175.510 0.202 0.000 1.017 173 N CA 0.777 53.972 53.050 0.241 0.000 0.859 173 N CB -0.157 38.423 38.487 0.155 0.000 1.002 173 N HN 0.554 nan 8.380 nan 0.000 0.428 174 E N 1.486 121.752 120.200 0.109 0.000 2.267 174 E HA -0.167 4.183 4.350 0.000 0.000 0.197 174 E C 1.207 177.831 176.600 0.041 0.000 0.998 174 E CA 1.223 57.668 56.400 0.076 0.000 0.830 174 E CB -0.086 29.644 29.700 0.050 0.000 0.751 174 E HN 0.282 nan 8.360 nan 0.000 0.491 175 N N -0.792 117.881 118.700 -0.045 0.000 2.120 175 N HA -0.150 4.590 4.740 0.000 0.000 0.188 175 N C 1.177 176.559 175.510 -0.214 0.000 1.024 175 N CA 1.314 54.237 53.050 -0.212 0.000 0.852 175 N CB -0.401 37.816 38.487 -0.450 0.000 1.003 175 N HN 0.323 nan 8.380 nan 0.000 0.424 176 Y N -0.010 120.369 120.300 0.130 0.000 2.373 176 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 176 Y C 2.382 178.425 175.900 0.238 0.000 1.129 176 Y CA 0.191 58.424 58.100 0.221 0.000 1.226 176 Y CB -0.590 37.984 38.460 0.190 0.000 1.000 176 Y HN 0.099 nan 8.280 nan 0.000 0.549 177 C N 0.045 119.500 119.300 0.258 0.000 2.446 177 C HA -0.143 4.317 4.460 0.000 0.000 0.277 177 C C 2.551 177.642 174.990 0.168 0.000 1.275 177 C CA 0.901 60.027 59.018 0.181 0.000 1.727 177 C CB -0.773 27.039 27.740 0.120 0.000 2.010 177 C HN 0.497 nan 8.230 nan 0.000 0.486 178 K N 0.032 120.523 120.400 0.151 0.000 2.097 178 K HA -0.125 4.195 4.320 0.000 0.000 0.205 178 K C 1.838 178.593 176.600 0.259 0.000 1.050 178 K CA 1.249 57.625 56.287 0.149 0.000 0.938 178 K CB -0.379 32.170 32.500 0.082 0.000 0.718 178 K HN 0.418 nan 8.250 nan 0.000 0.442 179 F N 2.732 122.744 119.950 0.103 0.000 2.095 179 F HA -0.225 4.302 4.527 0.000 0.000 0.298 179 F C 2.295 178.255 175.800 0.266 0.000 1.104 179 F CA 1.688 59.801 58.000 0.188 0.000 1.232 179 F CB -0.482 38.616 39.000 0.163 0.000 0.987 179 F HN 0.089 nan 8.300 nan 0.000 0.475 180 E N -0.127 120.169 120.200 0.160 0.000 2.058 180 E HA -0.257 4.093 4.350 0.000 0.000 0.194 180 E C 1.890 178.495 176.600 0.007 0.000 0.997 180 E CA 1.849 58.258 56.400 0.015 0.000 0.801 180 E CB -0.233 29.529 29.700 0.102 0.000 0.746 180 E HN 0.384 nan 8.360 nan 0.000 0.450 181 D N -0.213 120.236 120.400 0.081 0.000 2.117 181 D HA -0.182 4.458 4.640 0.000 0.000 0.197 181 D C 1.432 177.777 176.300 0.075 0.000 0.987 181 D CA 1.034 55.075 54.000 0.068 0.000 0.829 181 D CB -0.604 40.251 40.800 0.093 0.000 0.961 181 D HN 0.420 nan 8.370 nan 0.000 0.460 182 W N 1.094 122.371 121.300 -0.039 0.000 2.381 182 W HA -0.095 4.565 4.660 0.000 0.000 0.301 182 W C 2.007 178.458 176.519 -0.113 0.000 1.205 182 W CA 0.696 58.016 57.345 -0.042 0.000 1.285 182 W CB -0.417 29.059 29.460 0.027 0.000 1.133 182 W HN -0.052 nan 8.180 nan 0.000 0.521 183 L N 0.502 121.567 121.223 -0.263 0.000 2.072 183 L HA -0.157 4.184 4.340 0.000 0.000 0.205 183 L C 2.327 178.913 176.870 -0.474 0.000 1.079 183 L CA 1.792 56.293 54.840 -0.565 0.000 0.752 183 L CB -1.071 40.620 42.059 -0.615 0.000 0.906 183 L HN -0.074 nan 8.230 nan 0.000 0.436 184 M N 0.482 119.909 119.600 -0.288 0.000 2.113 184 M HA -0.176 4.304 4.480 0.000 0.000 0.255 184 M C -0.182 175.995 176.300 -0.206 0.000 1.073 184 M CA 2.315 57.504 55.300 -0.184 0.000 1.091 184 M CB -2.726 29.855 32.600 -0.032 0.000 1.309 184 M HN 0.197 nan 8.290 nan 0.000 0.407 185 P HA -0.081 nan 4.420 nan 0.000 0.222 185 P C 1.775 178.928 177.300 -0.245 0.000 1.147 185 P CA 1.329 64.322 63.100 -0.179 0.000 0.790 185 P CB -0.213 31.393 31.700 -0.157 0.000 0.780 186 I N -0.809 119.527 120.570 -0.389 0.000 2.333 186 I HA -0.142 4.028 4.170 0.000 0.000 0.246 186 I C 2.592 178.475 176.117 -0.390 0.000 1.106 186 I CA 0.831 61.886 61.300 -0.409 0.000 1.411 186 I CB -0.559 37.081 38.000 -0.600 0.000 1.082 186 I HN -0.185 nan 8.210 nan 0.000 0.420 187 L N 0.329 121.255 121.223 -0.495 0.000 2.083 187 L HA -0.225 4.115 4.340 0.000 0.000 0.209 187 L C 2.094 178.733 176.870 -0.385 0.000 1.083 187 L CA 1.148 55.605 54.840 -0.639 0.000 0.752 187 L CB -0.698 40.651 42.059 -1.184 0.000 0.899 187 L HN 0.276 nan 8.230 nan 0.000 0.433 188 D N -0.116 120.189 120.400 -0.160 0.000 2.097 188 D HA -0.195 4.446 4.640 0.000 0.000 0.195 188 D C 2.302 178.598 176.300 -0.008 0.000 0.989 188 D CA 1.168 55.200 54.000 0.054 0.000 0.827 188 D CB -0.153 40.683 40.800 0.061 0.000 0.966 188 D HN 0.415 nan 8.370 nan 0.000 0.456 189 Q N -0.252 119.511 119.800 -0.062 0.000 2.124 189 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 189 Q C 2.365 178.386 176.000 0.035 0.000 0.977 189 Q CA 0.930 56.722 55.803 -0.018 0.000 0.850 189 Q CB -0.093 28.620 28.738 -0.042 0.000 0.901 189 Q HN 0.355 nan 8.270 nan 0.000 0.429 190 M N -0.103 119.461 119.600 -0.060 0.000 2.086 190 M HA -0.166 4.314 4.480 0.000 0.000 0.261 190 M C 2.285 178.689 176.300 0.173 0.000 1.067 190 M CA 1.176 56.456 55.300 -0.032 0.000 1.116 190 M CB -0.315 31.914 32.600 -0.619 0.000 1.348 190 M HN 0.078 nan 8.290 nan 0.000 0.407 191 V N 0.232 120.182 119.914 0.061 0.000 2.343 191 V HA -0.286 3.835 4.120 0.000 0.000 0.247 191 V C 2.432 178.605 176.094 0.133 0.000 1.051 191 V CA 1.811 64.181 62.300 0.118 0.000 1.036 191 V CB -0.606 31.277 31.823 0.100 0.000 0.654 191 V HN 0.461 nan 8.190 nan 0.000 0.451 192 M N 0.427 120.087 119.600 0.101 0.000 2.086 192 M HA -0.189 4.291 4.480 0.000 0.000 0.261 192 M C 1.985 178.343 176.300 0.096 0.000 1.067 192 M CA 1.885 57.232 55.300 0.079 0.000 1.116 192 M CB -0.643 31.989 32.600 0.053 0.000 1.348 192 M HN 0.364 nan 8.290 nan 0.000 0.407 193 E N -0.819 119.470 120.200 0.148 0.000 2.153 193 E HA -0.257 4.093 4.350 0.000 0.000 0.194 193 E C 2.028 178.684 176.600 0.093 0.000 0.988 193 E CA 1.368 57.846 56.400 0.130 0.000 0.811 193 E CB -0.258 29.566 29.700 0.206 0.000 0.746 193 E HN 0.705 nan 8.360 nan 0.000 0.466 194 Q N 0.745 120.662 119.800 0.194 0.000 2.020 194 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 194 Q C 1.584 177.616 176.000 0.053 0.000 0.982 194 Q CA 1.442 57.316 55.803 0.118 0.000 0.838 194 Q CB 0.094 29.003 28.738 0.286 0.000 0.899 194 Q HN 0.190 nan 8.270 nan 0.000 0.423 195 N N -0.262 118.479 118.700 0.068 0.000 2.354 195 N HA -0.076 4.664 4.740 0.000 0.000 0.179 195 N C 1.601 177.123 175.510 0.020 0.000 1.021 195 N CA 1.755 54.828 53.050 0.037 0.000 0.887 195 N CB 0.033 38.542 38.487 0.037 0.000 0.974 195 N HN 0.496 nan 8.380 nan 0.000 0.437 196 T N -3.156 111.411 114.554 0.021 0.000 2.971 196 T HA 0.268 4.618 4.350 0.000 0.000 0.252 196 T C 1.085 175.785 174.700 -0.001 0.000 1.022 196 T CA -0.032 62.074 62.100 0.010 0.000 0.980 196 T CB 0.280 69.156 68.868 0.014 0.000 1.044 196 T HN 0.030 nan 8.240 nan 0.000 0.501 197 E N 0.641 120.837 120.200 -0.007 0.000 2.583 197 E HA 0.394 4.745 4.350 0.000 0.000 0.213 197 E C 1.212 177.778 176.600 -0.057 0.000 0.989 197 E CA -0.039 56.345 56.400 -0.028 0.000 0.991 197 E CB 0.586 30.271 29.700 -0.025 0.000 1.040 197 E HN 0.552 nan 8.360 nan 0.000 0.481 198 G N 1.534 110.301 108.800 -0.055 0.000 2.175 198 G HA2 -0.309 3.652 3.960 0.000 0.000 0.265 198 G HA3 -0.309 3.652 3.960 0.000 0.000 0.265 198 G C 0.521 175.339 174.900 -0.138 0.000 0.979 198 G CA 0.362 45.417 45.100 -0.075 0.000 0.663 198 G HN 0.199 nan 8.290 nan 0.000 0.533 199 V N 0.573 120.361 119.914 -0.210 0.000 2.540 199 V HA 0.206 4.326 4.120 0.000 0.000 0.297 199 V C 0.887 176.717 176.094 -0.441 0.000 1.024 199 V CA 0.730 62.772 62.300 -0.429 0.000 1.105 199 V CB 1.094 32.491 31.823 -0.710 0.000 0.938 199 V HN 0.349 nan 8.190 nan 0.000 0.482 200 K N 5.435 125.600 120.400 -0.392 0.000 2.356 200 K HA 0.246 4.566 4.320 0.000 0.000 0.243 200 K C -0.686 175.795 176.600 -0.198 0.000 1.072 200 K CA -0.287 55.872 56.287 -0.213 0.000 1.014 200 K CB 0.604 33.044 32.500 -0.101 0.000 1.523 200 K HN 0.606 nan 8.250 nan 0.000 0.455 201 W N 2.013 123.320 121.300 0.011 0.000 2.209 201 W HA -0.037 4.623 4.660 0.000 0.000 0.344 201 W C 1.196 177.728 176.519 0.022 0.000 1.285 201 W CA 0.355 57.706 57.345 0.011 0.000 1.267 201 W CB 0.474 29.934 29.460 -0.000 0.000 1.167 201 W HN 0.431 nan 8.180 nan 0.000 0.574 202 T N -0.899 113.851 114.554 0.326 0.000 2.864 202 T HA 0.351 4.702 4.350 0.000 0.000 0.299 202 T C -2.386 172.433 174.700 0.198 0.000 1.166 202 T CA -1.973 60.253 62.100 0.211 0.000 1.007 202 T CB 2.020 70.996 68.868 0.180 0.000 1.219 202 T HN -0.025 nan 8.240 nan 0.000 0.506 203 P HA -0.166 nan 4.420 nan 0.000 0.215 203 P C 2.029 179.359 177.300 0.050 0.000 1.157 203 P CA 2.048 65.196 63.100 0.080 0.000 0.868 203 P CB -0.083 31.659 31.700 0.071 0.000 0.788 204 S N -0.240 115.488 115.700 0.047 0.000 2.370 204 S HA -0.204 4.266 4.470 0.000 0.000 0.226 204 S C 1.846 176.451 174.600 0.009 0.000 1.033 204 S CA 1.345 59.489 58.200 -0.093 0.000 1.011 204 S CB -1.064 61.965 63.200 -0.284 0.000 0.852 204 S HN 0.137 nan 8.310 nan 0.000 0.457 205 K N 0.507 120.985 120.400 0.130 0.000 2.097 205 K HA 0.039 4.359 4.320 0.000 0.000 0.205 205 K C 2.356 179.164 176.600 0.347 0.000 1.050 205 K CA 1.487 57.914 56.287 0.234 0.000 0.938 205 K CB -0.323 32.334 32.500 0.263 0.000 0.718 205 K HN 0.490 nan 8.250 nan 0.000 0.442 206 M N 1.034 120.798 119.600 0.272 0.000 2.132 206 M HA -0.139 4.342 4.480 0.000 0.000 0.263 206 M C 1.913 178.217 176.300 0.008 0.000 1.065 206 M CA 1.606 56.930 55.300 0.039 0.000 1.122 206 M CB -0.024 32.527 32.600 -0.082 0.000 1.365 206 M HN 0.058 nan 8.290 nan 0.000 0.411 207 I N 0.490 121.057 120.570 -0.006 0.000 2.286 207 I HA -0.246 3.924 4.170 0.000 0.000 0.248 207 I C 2.628 178.762 176.117 0.029 0.000 1.115 207 I CA 1.130 62.397 61.300 -0.056 0.000 1.392 207 I CB -0.735 37.167 38.000 -0.164 0.000 1.065 207 I HN 0.399 nan 8.210 nan 0.000 0.418 208 A N 0.909 123.764 122.820 0.058 0.000 1.873 208 A HA -0.239 4.081 4.320 0.000 0.000 0.215 208 A C 2.355 180.004 177.584 0.109 0.000 1.186 208 A CA 1.798 53.885 52.037 0.083 0.000 0.616 208 A CB -0.494 18.555 19.000 0.081 0.000 0.823 208 A HN 0.279 nan 8.150 nan 0.000 0.442 209 R N 0.299 120.878 120.500 0.131 0.000 2.081 209 R HA -0.019 4.321 4.340 0.000 0.000 0.235 209 R C 1.830 178.192 176.300 0.103 0.000 1.131 209 R CA 1.755 57.927 56.100 0.120 0.000 0.960 209 R CB -0.938 29.428 30.300 0.111 0.000 0.856 209 R HN 0.518 nan 8.270 nan 0.000 0.436 210 L N -0.819 120.470 121.223 0.110 0.000 2.141 210 L HA 0.032 4.372 4.340 0.000 0.000 0.209 210 L C 2.375 179.444 176.870 0.332 0.000 1.094 210 L CA 1.317 56.304 54.840 0.245 0.000 0.763 210 L CB -0.849 41.365 42.059 0.259 0.000 0.908 210 L HN 0.455 nan 8.230 nan 0.000 0.437 211 G N 0.077 109.028 108.800 0.251 0.000 2.402 211 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 211 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 211 G C 1.696 176.748 174.900 0.253 0.000 1.162 211 G CA 0.635 45.896 45.100 0.269 0.000 0.777 211 G HN 0.268 nan 8.290 nan 0.000 0.539 212 K N 0.252 120.763 120.400 0.184 0.000 2.097 212 K HA -0.079 4.241 4.320 0.000 0.000 0.205 212 K C 2.317 179.039 176.600 0.203 0.000 1.050 212 K CA 1.220 57.606 56.287 0.165 0.000 0.938 212 K CB -0.052 32.506 32.500 0.097 0.000 0.718 212 K HN 0.175 nan 8.250 nan 0.000 0.442 213 E N 0.771 121.109 120.200 0.231 0.000 2.072 213 E HA -0.172 4.178 4.350 0.000 0.000 0.191 213 E C 1.996 178.872 176.600 0.460 0.000 0.985 213 E CA 0.702 57.270 56.400 0.279 0.000 0.801 213 E CB -0.200 29.611 29.700 0.185 0.000 0.750 213 E HN 0.291 nan 8.360 nan 0.000 0.452 214 I N 2.101 122.963 120.570 0.488 0.000 2.454 214 I HA -0.234 3.936 4.170 0.000 0.000 0.254 214 I C 0.333 176.441 176.117 -0.015 0.000 1.156 214 I CA 0.709 62.107 61.300 0.163 0.000 1.433 214 I CB -0.541 37.414 38.000 -0.076 0.000 1.082 214 I HN 0.076 nan 8.210 nan 0.000 0.432 215 N N 2.137 120.830 118.700 -0.012 0.000 2.699 215 N HA -0.279 4.461 4.740 0.000 0.000 0.256 215 N C -0.671 174.473 175.510 -0.611 0.000 0.993 215 N CA 0.698 53.588 53.050 -0.266 0.000 0.759 215 N CB -1.312 37.130 38.487 -0.076 0.000 0.906 215 N HN 0.558 nan 8.380 nan 0.000 0.541 216 N N -0.099 118.082 118.700 -0.865 0.000 2.480 216 N HA 0.300 5.040 4.740 0.000 0.000 0.289 216 N C -2.208 172.823 175.510 -0.798 0.000 1.073 216 N CA -1.649 51.000 53.050 -0.670 0.000 0.885 216 N CB 1.725 40.003 38.487 -0.348 0.000 1.421 216 N HN -0.050 nan 8.380 nan 0.000 0.503 217 P HA -0.118 nan 4.420 nan 0.000 0.224 217 P C 0.329 177.788 177.300 0.265 0.000 1.142 217 P CA 1.158 64.172 63.100 -0.143 0.000 0.778 217 P CB 0.548 32.290 31.700 0.070 0.000 0.764 218 E N -0.270 119.952 120.200 0.037 0.000 2.385 218 E HA 0.017 4.367 4.350 0.000 0.000 0.194 218 E C 0.859 177.498 176.600 0.066 0.000 1.013 218 E CA 0.138 56.579 56.400 0.068 0.000 0.866 218 E CB 0.094 29.777 29.700 -0.028 0.000 0.832 218 E HN 0.156 nan 8.360 nan 0.000 0.500 219 S N 0.743 116.470 115.700 0.045 0.000 2.523 219 S HA 0.114 4.584 4.470 0.000 0.000 0.275 219 S C 1.411 176.058 174.600 0.079 0.000 1.281 219 S CA -0.551 57.664 58.200 0.026 0.000 1.050 219 S CB 1.433 64.639 63.200 0.011 0.000 0.937 219 S HN -0.113 nan 8.310 nan 0.000 0.492 220 V N 5.825 125.646 119.914 -0.156 0.000 2.287 220 V HA -0.177 3.943 4.120 0.000 0.000 0.248 220 V C 1.631 177.514 176.094 -0.352 0.000 1.053 220 V CA 1.982 64.083 62.300 -0.332 0.000 1.027 220 V CB -1.104 30.264 31.823 -0.758 0.000 0.646 220 V HN 0.977 nan 8.190 nan 0.000 0.447 221 Y N -1.268 119.103 120.300 0.118 0.000 2.439 221 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 221 Y C 2.275 178.209 175.900 0.057 0.000 1.130 221 Y CA 0.856 59.007 58.100 0.084 0.000 1.254 221 Y CB -1.050 37.459 38.460 0.082 0.000 1.000 221 Y HN 0.387 nan 8.280 nan 0.000 0.554 222 Y N -1.083 119.205 120.300 -0.021 0.000 2.145 222 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 222 Y C 1.741 177.492 175.900 -0.248 0.000 1.145 222 Y CA 1.178 59.177 58.100 -0.169 0.000 1.148 222 Y CB -0.887 37.380 38.460 -0.321 0.000 0.981 222 Y HN 0.101 nan 8.280 nan 0.000 0.507 223 W N 0.271 121.409 121.300 -0.271 0.000 2.381 223 W HA -0.107 4.554 4.660 0.001 0.000 0.301 223 W C 2.766 179.109 176.519 -0.294 0.000 1.205 223 W CA 1.729 58.852 57.345 -0.371 0.000 1.285 223 W CB -0.740 28.581 29.460 -0.232 0.000 1.133 223 W HN 0.181 nan 8.180 nan 0.000 0.521 224 A N 1.072 123.914 122.820 0.037 0.000 1.873 224 A HA -0.361 3.960 4.320 0.000 0.000 0.218 224 A C 1.876 179.432 177.584 -0.046 0.000 1.193 224 A CA 2.568 54.617 52.037 0.021 0.000 0.629 224 A CB -1.182 17.886 19.000 0.113 0.000 0.826 224 A HN 0.465 nan 8.150 nan 0.000 0.447 225 Q N -0.179 119.577 119.800 -0.073 0.000 2.167 225 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 225 Q C 1.828 177.656 176.000 -0.288 0.000 0.970 225 Q CA 1.981 57.713 55.803 -0.118 0.000 0.855 225 Q CB -0.428 28.278 28.738 -0.054 0.000 0.911 225 Q HN 0.658 nan 8.270 nan 0.000 0.438 226 K N 0.219 120.397 120.400 -0.369 0.000 2.057 226 K HA -0.070 4.250 4.320 0.000 0.000 0.207 226 K C 0.645 177.004 176.600 -0.402 0.000 1.049 226 K CA 1.377 57.405 56.287 -0.431 0.000 0.931 226 K CB 0.052 32.212 32.500 -0.568 0.000 0.714 226 K HN 0.260 nan 8.250 nan 0.000 0.440 227 N N 0.475 119.025 118.700 -0.251 0.000 2.268 227 N HA -0.016 4.725 4.740 0.000 0.000 0.204 227 N C -0.876 174.582 175.510 -0.086 0.000 1.124 227 N CA 0.256 53.217 53.050 -0.148 0.000 0.838 227 N CB 0.271 38.739 38.487 -0.032 0.000 0.994 227 N HN 0.212 nan 8.380 nan 0.000 0.489 228 H N -0.562 118.501 119.070 -0.012 0.000 2.770 228 H HA -0.156 4.400 4.556 0.000 0.000 0.309 228 H C -0.254 175.069 175.328 -0.008 0.000 1.206 228 H CA 0.563 56.607 56.048 -0.007 0.000 1.147 228 H CB -1.990 27.772 29.762 -0.000 0.000 1.422 228 H HN 0.314 nan 8.280 nan 0.000 0.420 229 I N 3.101 123.702 120.570 0.051 0.000 2.307 229 I HA 0.178 4.348 4.170 0.000 0.000 0.289 229 I C -1.667 174.450 176.117 0.000 0.000 1.021 229 I CA -1.575 59.740 61.300 0.025 0.000 1.224 229 I CB 1.627 39.631 38.000 0.006 0.000 1.376 229 I HN -0.121 nan 8.210 nan 0.000 0.470 230 P HA 0.142 nan 4.420 nan 0.000 0.271 230 P C -0.796 176.314 177.300 -0.317 0.000 1.218 230 P CA -0.118 62.860 63.100 -0.203 0.000 0.780 230 P CB 1.635 33.210 31.700 -0.208 0.000 0.901 231 V N 3.455 123.095 119.914 -0.455 0.000 2.444 231 V HA 0.366 4.486 4.120 0.000 0.000 0.294 231 V C -0.242 175.515 176.094 -0.562 0.000 1.022 231 V CA -0.386 61.723 62.300 -0.317 0.000 0.850 231 V CB 0.899 32.674 31.823 -0.080 0.000 0.992 231 V HN 0.341 nan 8.190 nan 0.000 0.426 232 F N 2.155 122.155 119.950 0.083 0.000 2.443 232 F HA 0.716 5.243 4.527 0.001 0.000 0.335 232 F C 0.654 176.474 175.800 0.034 0.000 1.104 232 F CA -0.572 57.488 58.000 0.100 0.000 1.013 232 F CB 2.135 41.260 39.000 0.209 0.000 1.136 232 F HN 0.410 nan 8.300 nan 0.000 0.470 233 S N 3.831 119.625 115.700 0.157 0.000 2.548 233 S HA 0.308 4.779 4.470 0.000 0.000 0.168 233 S C -2.187 172.411 174.600 -0.004 0.000 1.068 233 S CA -0.939 57.272 58.200 0.018 0.000 1.129 233 S CB 0.483 63.662 63.200 -0.034 0.000 1.435 233 S HN 0.268 nan 8.310 nan 0.000 0.410 234 P HA -0.009 nan 4.420 nan 0.000 0.216 234 P C 0.559 177.823 177.300 -0.061 0.000 1.153 234 P CA 1.009 64.054 63.100 -0.092 0.000 0.858 234 P CB 0.189 31.735 31.700 -0.257 0.000 0.789 235 A N -0.989 121.785 122.820 -0.076 0.000 3.258 235 A HA 0.198 4.518 4.320 0.000 0.000 0.275 235 A C 1.246 178.806 177.584 -0.040 0.000 1.452 235 A CA -0.320 51.684 52.037 -0.055 0.000 1.120 235 A CB -1.370 17.591 19.000 -0.065 0.000 1.107 235 A HN 0.064 nan 8.150 nan 0.000 0.651 236 L N 0.577 121.783 121.223 -0.027 0.000 2.353 236 L HA -0.089 4.251 4.340 0.000 0.000 0.220 236 L C 2.354 179.217 176.870 -0.013 0.000 1.133 236 L CA 2.634 57.462 54.840 -0.021 0.000 0.798 236 L CB -0.501 41.549 42.059 -0.015 0.000 0.922 236 L HN 0.590 nan 8.230 nan 0.000 0.445 237 T N -4.734 109.810 114.554 -0.017 0.000 3.118 237 T HA -0.041 4.309 4.350 0.000 0.000 0.260 237 T C 0.971 175.651 174.700 -0.033 0.000 1.139 237 T CA 0.436 62.524 62.100 -0.019 0.000 1.085 237 T CB -0.483 68.371 68.868 -0.023 0.000 0.934 237 T HN 0.256 nan 8.240 nan 0.000 0.518 238 D N 1.614 121.994 120.400 -0.033 0.000 2.845 238 D HA 0.506 5.146 4.640 0.000 0.000 0.235 238 D C 0.528 176.811 176.300 -0.028 0.000 1.158 238 D CA 0.139 54.115 54.000 -0.041 0.000 0.990 238 D CB -0.583 40.191 40.800 -0.043 0.000 1.094 238 D HN 0.582 nan 8.370 nan 0.000 0.486 239 G N -0.915 107.873 108.800 -0.021 0.000 2.348 239 G HA2 0.091 4.051 3.960 0.000 0.000 0.296 239 G HA3 0.091 4.051 3.960 0.000 0.000 0.296 239 G C 0.401 175.313 174.900 0.021 0.000 1.258 239 G CA 0.016 45.115 45.100 -0.001 0.000 0.868 239 G HN -0.021 nan 8.290 nan 0.000 0.488 240 S N -1.112 114.632 115.700 0.074 0.000 2.402 240 S HA -0.084 4.386 4.470 0.000 0.000 0.229 240 S C 2.392 177.179 174.600 0.313 0.000 1.021 240 S CA 1.992 60.294 58.200 0.169 0.000 0.974 240 S CB -0.335 63.025 63.200 0.267 0.000 0.800 240 S HN 0.814 nan 8.310 nan 0.000 0.484 241 L N 1.660 123.075 121.223 0.321 0.000 2.201 241 L HA 0.213 4.553 4.340 0.000 0.000 0.212 241 L C 2.160 179.102 176.870 0.120 0.000 1.105 241 L CA 1.910 56.933 54.840 0.305 0.000 0.775 241 L CB -1.237 40.979 42.059 0.263 0.000 0.913 241 L HN 0.345 nan 8.230 nan 0.000 0.440 242 G N -1.077 107.764 108.800 0.068 0.000 2.404 242 G HA2 -0.236 3.725 3.960 0.000 0.000 0.215 242 G HA3 -0.236 3.725 3.960 0.000 0.000 0.215 242 G C 1.235 176.128 174.900 -0.013 0.000 1.174 242 G CA 0.710 45.815 45.100 0.008 0.000 0.780 242 G HN 0.388 nan 8.290 nan 0.000 0.537 243 D N 0.680 121.056 120.400 -0.041 0.000 2.126 243 D HA -0.140 4.500 4.640 0.000 0.000 0.190 243 D C 2.603 178.839 176.300 -0.108 0.000 1.001 243 D CA 1.058 54.962 54.000 -0.159 0.000 0.841 243 D CB -0.233 40.556 40.800 -0.017 0.000 0.949 243 D HN 0.144 nan 8.370 nan 0.000 0.446 244 M N 0.014 119.685 119.600 0.117 0.000 2.117 244 M HA -0.053 4.427 4.480 0.000 0.000 0.262 244 M C 2.536 178.909 176.300 0.121 0.000 1.065 244 M CA 0.815 56.223 55.300 0.181 0.000 1.114 244 M CB -0.888 31.735 32.600 0.039 0.000 1.361 244 M HN 0.076 nan 8.290 nan 0.000 0.408 245 I N -0.594 120.007 120.570 0.052 0.000 2.226 245 I HA -0.307 3.863 4.170 0.000 0.000 0.245 245 I C 2.421 178.595 176.117 0.096 0.000 1.100 245 I CA 1.111 62.433 61.300 0.038 0.000 1.374 245 I CB -0.477 37.523 38.000 -0.001 0.000 1.057 245 I HN 0.084 nan 8.210 nan 0.000 0.413 246 F N 1.806 121.700 119.950 -0.094 0.000 2.026 246 F HA -0.280 4.247 4.527 0.001 0.000 0.296 246 F C 2.185 178.016 175.800 0.052 0.000 1.133 246 F CA 1.711 59.644 58.000 -0.113 0.000 1.188 246 F CB -0.636 38.197 39.000 -0.278 0.000 0.968 246 F HN -0.107 nan 8.300 nan 0.000 0.476 247 F N 0.246 120.291 119.950 0.158 0.000 2.095 247 F HA -0.241 4.287 4.527 0.001 0.000 0.298 247 F C 2.881 178.704 175.800 0.040 0.000 1.104 247 F CA 1.926 59.969 58.000 0.070 0.000 1.232 247 F CB -1.719 37.358 39.000 0.129 0.000 0.987 247 F HN 0.252 nan 8.300 nan 0.000 0.475 248 H N 0.430 119.586 119.070 0.143 0.000 2.421 248 H HA -0.130 4.427 4.556 0.000 0.000 0.298 248 H C 2.242 177.529 175.328 -0.068 0.000 1.087 248 H CA 1.688 57.749 56.048 0.023 0.000 1.330 248 H CB -0.050 29.698 29.762 -0.025 0.000 1.388 248 H HN 0.335 nan 8.280 nan 0.000 0.526 249 S N -0.269 115.345 115.700 -0.144 0.000 2.442 249 S HA -0.158 4.312 4.470 0.000 0.000 0.236 249 S C 1.695 175.999 174.600 -0.493 0.000 1.007 249 S CA 0.882 58.880 58.200 -0.337 0.000 0.965 249 S CB -0.779 62.177 63.200 -0.407 0.000 0.773 249 S HN 0.432 nan 8.310 nan 0.000 0.504 250 Y N 1.701 121.875 120.300 -0.211 0.000 2.519 250 Y HA 0.329 4.879 4.550 0.000 0.000 0.287 250 Y C 2.331 178.134 175.900 -0.162 0.000 1.128 250 Y CA 0.293 58.284 58.100 -0.180 0.000 1.282 250 Y CB 0.020 38.368 38.460 -0.186 0.000 1.027 250 Y HN 0.279 nan 8.280 nan 0.000 0.551 251 K N -0.786 119.543 120.400 -0.117 0.000 2.308 251 K HA 0.071 4.392 4.320 0.000 0.000 0.197 251 K C 0.267 176.719 176.600 -0.247 0.000 1.049 251 K CA 0.486 56.678 56.287 -0.159 0.000 0.991 251 K CB 0.427 32.822 32.500 -0.174 0.000 0.836 251 K HN -0.050 nan 8.250 nan 0.000 0.500 252 N N 0.978 119.446 118.700 -0.387 0.000 2.751 252 N HA 0.130 4.870 4.740 0.000 0.000 0.234 252 N C -3.028 172.328 175.510 -0.257 0.000 1.403 252 N CA -1.449 51.404 53.050 -0.328 0.000 0.747 252 N CB 0.986 39.201 38.487 -0.453 0.000 1.326 252 N HN -0.128 nan 8.380 nan 0.000 0.532 253 P HA 0.253 nan 4.420 nan 0.000 0.270 253 P C 0.800 178.051 177.300 -0.082 0.000 1.223 253 P CA 0.868 63.872 63.100 -0.160 0.000 0.785 253 P CB 0.920 32.527 31.700 -0.154 0.000 0.923 254 G N -0.344 108.415 108.800 -0.067 0.000 2.253 254 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 254 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 254 G C -0.180 174.730 174.900 0.018 0.000 0.997 254 G CA -0.097 44.992 45.100 -0.018 0.000 0.640 254 G HN 0.633 nan 8.290 nan 0.000 0.496 255 L N 2.338 123.573 121.223 0.020 0.000 2.559 255 L HA 0.543 4.884 4.340 0.000 0.000 0.274 255 L C 0.283 177.182 176.870 0.048 0.000 1.205 255 L CA 0.196 55.060 54.840 0.040 0.000 0.907 255 L CB 1.016 43.071 42.059 -0.006 0.000 1.153 255 L HN 0.140 nan 8.230 nan 0.000 0.490 256 V N 7.073 127.050 119.914 0.104 0.000 2.495 256 V HA 0.421 4.542 4.120 0.000 0.000 0.298 256 V C -0.110 176.069 176.094 0.142 0.000 1.031 256 V CA -0.621 61.737 62.300 0.098 0.000 0.871 256 V CB 1.754 33.631 31.823 0.090 0.000 0.988 256 V HN 0.567 nan 8.190 nan 0.000 0.432 257 L N 4.012 125.296 121.223 0.101 0.000 2.345 257 L HA 0.480 4.820 4.340 0.000 0.000 0.274 257 L C -0.691 176.236 176.870 0.095 0.000 0.999 257 L CA -0.449 54.462 54.840 0.118 0.000 0.849 257 L CB 1.697 43.798 42.059 0.072 0.000 1.220 257 L HN 0.652 nan 8.230 nan 0.000 0.422 258 D N 3.158 123.623 120.400 0.108 0.000 2.264 258 D HA 0.254 4.894 4.640 0.000 0.000 0.250 258 D C 0.885 177.238 176.300 0.089 0.000 1.113 258 D CA -0.353 53.696 54.000 0.082 0.000 0.871 258 D CB 1.292 42.135 40.800 0.073 0.000 1.167 258 D HN 0.519 nan 8.370 nan 0.000 0.447 259 I N 0.910 121.523 120.570 0.071 0.000 3.968 259 I HA 0.107 4.277 4.170 0.000 0.000 0.328 259 I C 0.994 177.157 176.117 0.077 0.000 1.290 259 I CA -0.337 61.010 61.300 0.077 0.000 1.163 259 I CB 0.284 38.312 38.000 0.047 0.000 1.024 259 I HN 0.193 nan 8.210 nan 0.000 0.413 260 V N 1.778 121.729 119.914 0.062 0.000 2.323 260 V HA -0.187 3.933 4.120 0.000 0.000 0.244 260 V C 2.701 178.830 176.094 0.059 0.000 1.041 260 V CA 2.253 64.584 62.300 0.052 0.000 1.025 260 V CB -0.526 31.320 31.823 0.038 0.000 0.656 260 V HN 0.459 nan 8.190 nan 0.000 0.451 261 E N 0.761 121.003 120.200 0.070 0.000 2.110 261 E HA -0.247 4.104 4.350 0.000 0.000 0.193 261 E C 1.718 178.385 176.600 0.111 0.000 0.988 261 E CA 1.618 58.065 56.400 0.078 0.000 0.804 261 E CB -0.416 29.329 29.700 0.076 0.000 0.745 261 E HN 0.542 nan 8.360 nan 0.000 0.458 262 D N -0.764 119.729 120.400 0.154 0.000 2.219 262 D HA -0.108 4.533 4.640 0.000 0.000 0.205 262 D C 1.680 178.009 176.300 0.048 0.000 0.970 262 D CA 0.517 54.664 54.000 0.246 0.000 0.851 262 D CB -0.107 40.901 40.800 0.347 0.000 0.943 262 D HN 0.234 nan 8.370 nan 0.000 0.488 263 L N 0.318 121.561 121.223 0.034 0.000 2.109 263 L HA 0.016 4.356 4.340 0.000 0.000 0.207 263 L C 2.082 178.891 176.870 -0.101 0.000 1.086 263 L CA 1.474 56.290 54.840 -0.040 0.000 0.760 263 L CB -0.191 41.881 42.059 0.023 0.000 0.910 263 L HN -0.201 nan 8.230 nan 0.000 0.437 264 R N -0.887 119.594 120.500 -0.031 0.000 2.073 264 R HA -0.097 4.243 4.340 0.000 0.000 0.234 264 R C 2.264 178.554 176.300 -0.017 0.000 1.134 264 R CA 1.880 57.971 56.100 -0.014 0.000 0.952 264 R CB -0.469 29.848 30.300 0.030 0.000 0.850 264 R HN 0.347 nan 8.270 nan 0.000 0.433 265 L N 0.069 121.298 121.223 0.011 0.000 2.012 265 L HA -0.204 4.137 4.340 0.000 0.000 0.210 265 L C 2.460 179.274 176.870 -0.093 0.000 1.073 265 L CA 1.335 56.222 54.840 0.078 0.000 0.748 265 L CB -0.377 41.868 42.059 0.311 0.000 0.891 265 L HN 0.279 nan 8.230 nan 0.000 0.431 266 I N -0.301 119.914 120.570 -0.591 0.000 2.353 266 I HA -0.239 3.931 4.170 0.000 0.000 0.248 266 I C 2.149 178.114 176.117 -0.253 0.000 1.119 266 I CA 1.079 61.945 61.300 -0.723 0.000 1.417 266 I CB -0.072 37.161 38.000 -1.277 0.000 1.078 266 I HN 0.329 nan 8.210 nan 0.000 0.421 267 N N 0.679 119.233 118.700 -0.244 0.000 2.166 267 N HA -0.167 4.573 4.740 0.000 0.000 0.186 267 N C 1.817 177.255 175.510 -0.120 0.000 1.019 267 N CA 2.055 55.001 53.050 -0.174 0.000 0.856 267 N CB -0.656 37.733 38.487 -0.163 0.000 0.993 267 N HN 0.521 nan 8.380 nan 0.000 0.426 268 T N -1.743 112.774 114.554 -0.060 0.000 3.035 268 T HA 0.007 4.357 4.350 0.000 0.000 0.268 268 T C 1.613 176.372 174.700 0.098 0.000 1.109 268 T CA 0.614 62.701 62.100 -0.022 0.000 1.119 268 T CB 0.052 69.040 68.868 0.201 0.000 0.900 268 T HN -0.019 nan 8.240 nan 0.000 0.503 269 Q N 0.969 120.846 119.800 0.129 0.000 2.167 269 Q HA 0.155 4.495 4.340 0.000 0.000 0.202 269 Q C 2.588 178.742 176.000 0.257 0.000 0.970 269 Q CA 1.689 57.608 55.803 0.194 0.000 0.855 269 Q CB -0.563 28.287 28.738 0.185 0.000 0.911 269 Q HN 0.753 nan 8.270 nan 0.000 0.438 270 A N 0.103 123.073 122.820 0.249 0.000 1.943 270 A HA 0.007 4.327 4.320 0.000 0.000 0.213 270 A C 2.128 179.713 177.584 0.001 0.000 1.181 270 A CA 0.310 52.466 52.037 0.199 0.000 0.653 270 A CB -0.375 18.617 19.000 -0.013 0.000 0.833 270 A HN 0.248 nan 8.150 nan 0.000 0.451 271 I N -1.198 119.268 120.570 -0.174 0.000 2.163 271 I HA -0.238 3.932 4.170 0.000 0.000 0.243 271 I C 1.173 177.076 176.117 -0.356 0.000 1.085 271 I CA 1.305 62.376 61.300 -0.380 0.000 1.347 271 I CB -0.249 37.322 38.000 -0.716 0.000 1.044 271 I HN 0.292 nan 8.210 nan 0.000 0.408 272 F N 1.178 121.160 119.950 0.053 0.000 2.663 272 F HA 0.348 4.875 4.527 0.001 0.000 0.299 272 F C 1.001 176.836 175.800 0.059 0.000 1.143 272 F CA -0.585 57.444 58.000 0.048 0.000 1.387 272 F CB -0.930 38.093 39.000 0.039 0.000 1.019 272 F HN -0.137 nan 8.300 nan 0.000 0.523 273 A N 0.454 123.381 122.820 0.179 0.000 2.327 273 A HA 0.308 4.628 4.320 0.000 0.000 0.283 273 A C 1.615 179.278 177.584 0.131 0.000 1.127 273 A CA -0.549 51.586 52.037 0.162 0.000 0.810 273 A CB 0.731 19.842 19.000 0.184 0.000 1.066 273 A HN 0.341 nan 8.150 nan 0.000 0.492 274 K N 0.490 120.962 120.400 0.121 0.000 2.001 274 K HA -0.047 4.273 4.320 0.000 0.000 0.208 274 K C 0.041 176.703 176.600 0.103 0.000 1.048 274 K CA 1.476 57.823 56.287 0.100 0.000 0.932 274 K CB -0.155 32.399 32.500 0.089 0.000 0.715 274 K HN 0.731 nan 8.250 nan 0.000 0.437 275 C N -0.003 119.376 119.300 0.132 0.000 3.090 275 C HA 0.532 4.992 4.460 0.000 0.000 0.305 275 C C -0.863 174.250 174.990 0.206 0.000 1.292 275 C CA -0.763 58.352 59.018 0.162 0.000 1.482 275 C CB 1.879 29.750 27.740 0.219 0.000 1.897 275 C HN 0.621 nan 8.230 nan 0.000 0.469 276 T N -0.487 114.207 114.554 0.233 0.000 2.912 276 T HA 0.805 5.156 4.350 0.000 0.000 0.299 276 T C -0.573 174.326 174.700 0.332 0.000 1.052 276 T CA -0.322 61.958 62.100 0.299 0.000 0.996 276 T CB 1.792 70.835 68.868 0.292 0.000 1.070 276 T HN 1.201 nan 8.240 nan 0.000 0.465 277 G N 2.004 111.015 108.800 0.353 0.000 2.524 277 G HA2 0.648 4.608 3.960 0.000 0.000 0.310 277 G HA3 0.648 4.608 3.960 0.000 0.000 0.310 277 G C -0.922 174.134 174.900 0.261 0.000 1.279 277 G CA -1.139 44.151 45.100 0.317 0.000 0.974 277 G HN 0.813 nan 8.290 nan 0.000 0.484 278 M N 1.957 121.636 119.600 0.133 0.000 2.253 278 M HA 0.462 4.943 4.480 0.000 0.000 0.314 278 M C -1.019 175.260 176.300 -0.035 0.000 1.019 278 M CA -0.384 54.939 55.300 0.039 0.000 0.932 278 M CB 2.414 34.937 32.600 -0.128 0.000 1.606 278 M HN 0.220 nan 8.290 nan 0.000 0.430 279 I N 5.133 125.728 120.570 0.042 0.000 2.420 279 I HA 0.476 4.647 4.170 0.000 0.000 0.282 279 I C -0.908 175.213 176.117 0.007 0.000 1.019 279 I CA -0.349 60.976 61.300 0.043 0.000 1.130 279 I CB 1.276 39.397 38.000 0.202 0.000 1.262 279 I HN 0.646 nan 8.210 nan 0.000 0.454 280 I N 7.154 127.677 120.570 -0.078 0.000 2.410 280 I HA 0.372 4.542 4.170 0.000 0.000 0.286 280 I C -0.562 175.578 176.117 0.038 0.000 1.009 280 I CA -0.551 60.743 61.300 -0.009 0.000 1.111 280 I CB 1.615 39.618 38.000 0.004 0.000 1.262 280 I HN 0.323 nan 8.210 nan 0.000 0.443 281 L N 6.763 127.994 121.223 0.012 0.000 2.262 281 L HA 0.757 5.097 4.340 0.000 0.000 0.288 281 L C 0.745 177.642 176.870 0.044 0.000 1.035 281 L CA -0.329 54.508 54.840 -0.005 0.000 0.820 281 L CB 0.636 42.615 42.059 -0.134 0.000 1.204 281 L HN 0.927 nan 8.230 nan 0.000 0.424 282 G N 2.319 111.153 108.800 0.056 0.000 2.685 282 G HA2 0.072 4.033 3.960 0.000 0.000 0.387 282 G HA3 0.072 4.033 3.960 0.000 0.000 0.387 282 G C -0.278 174.653 174.900 0.052 0.000 1.324 282 G CA -0.457 44.672 45.100 0.048 0.000 0.878 282 G HN 0.913 nan 8.290 nan 0.000 0.527 283 G N -1.996 106.822 108.800 0.030 0.000 3.122 283 G HA2 1.029 4.990 3.960 0.000 0.000 0.180 283 G HA3 1.029 4.990 3.960 0.000 0.000 0.180 283 G C 1.095 176.004 174.900 0.016 0.000 1.279 283 G CA 1.058 46.171 45.100 0.022 0.000 0.987 283 G HN 2.754 nan 8.290 nan 0.000 0.589 284 G N -1.976 106.825 108.800 0.002 0.000 2.542 284 G HA2 -0.087 3.873 3.960 0.000 0.000 0.235 284 G HA3 -0.087 3.873 3.960 0.000 0.000 0.235 284 G C 1.064 175.969 174.900 0.008 0.000 1.286 284 G CA 0.586 45.679 45.100 -0.010 0.000 0.904 284 G HN 1.411 nan 8.290 nan 0.000 0.577 285 V N 0.407 120.312 119.914 -0.015 0.000 2.380 285 V HA -0.229 3.892 4.120 0.000 0.000 0.251 285 V C 3.122 179.244 176.094 0.046 0.000 1.063 285 V CA 2.623 64.917 62.300 -0.010 0.000 1.055 285 V CB -0.924 30.858 31.823 -0.069 0.000 0.657 285 V HN 0.766 nan 8.190 nan 0.000 0.455 286 V N 0.043 119.971 119.914 0.024 0.000 2.343 286 V HA -0.312 3.808 4.120 0.000 0.000 0.247 286 V C 2.395 178.533 176.094 0.074 0.000 1.051 286 V CA 2.527 64.847 62.300 0.033 0.000 1.036 286 V CB -0.676 31.132 31.823 -0.026 0.000 0.654 286 V HN 0.629 nan 8.190 nan 0.000 0.451 287 K N -0.566 119.882 120.400 0.080 0.000 1.991 287 K HA -0.215 4.106 4.320 0.000 0.000 0.207 287 K C 2.443 179.094 176.600 0.085 0.000 1.045 287 K CA 1.518 57.868 56.287 0.104 0.000 0.937 287 K CB -0.422 32.148 32.500 0.116 0.000 0.720 287 K HN 0.519 nan 8.250 nan 0.000 0.438 288 H N -0.395 118.674 119.070 -0.001 0.000 2.387 288 H HA -0.145 4.412 4.556 0.000 0.000 0.299 288 H C 1.909 177.231 175.328 -0.010 0.000 1.090 288 H CA 2.001 58.022 56.048 -0.043 0.000 1.332 288 H CB 0.042 29.754 29.762 -0.083 0.000 1.386 288 H HN 0.402 nan 8.280 nan 0.000 0.516 289 H N 0.312 119.414 119.070 0.053 0.000 2.389 289 H HA -0.020 4.536 4.556 0.000 0.000 0.299 289 H C 2.482 177.747 175.328 -0.105 0.000 1.081 289 H CA 1.636 57.684 56.048 -0.000 0.000 1.345 289 H CB -0.185 29.593 29.762 0.027 0.000 1.393 289 H HN 0.317 nan 8.280 nan 0.000 0.520 290 I N -0.487 120.042 120.570 -0.068 0.000 2.286 290 I HA -0.180 3.990 4.170 0.000 0.000 0.245 290 I C 2.605 178.509 176.117 -0.355 0.000 1.104 290 I CA 0.895 62.064 61.300 -0.219 0.000 1.397 290 I CB -0.351 37.594 38.000 -0.091 0.000 1.072 290 I HN 0.333 nan 8.210 nan 0.000 0.417 291 A N 0.763 123.426 122.820 -0.262 0.000 1.902 291 A HA -0.249 4.071 4.320 0.000 0.000 0.217 291 A C 2.049 179.418 177.584 -0.358 0.000 1.181 291 A CA 2.188 54.058 52.037 -0.278 0.000 0.623 291 A CB -0.791 18.075 19.000 -0.225 0.000 0.818 291 A HN 0.406 nan 8.150 nan 0.000 0.443 292 N N 0.097 118.523 118.700 -0.456 0.000 2.223 292 N HA -0.058 4.682 4.740 0.000 0.000 0.185 292 N C 1.679 177.006 175.510 -0.306 0.000 1.016 292 N CA 1.519 54.332 53.050 -0.395 0.000 0.863 292 N CB -0.319 37.955 38.487 -0.357 0.000 0.983 292 N HN 0.390 nan 8.380 nan 0.000 0.429 293 A N 0.186 122.782 122.820 -0.373 0.000 1.930 293 A HA -0.068 4.253 4.320 0.000 0.000 0.217 293 A C 1.961 179.344 177.584 -0.335 0.000 1.175 293 A CA 1.164 52.982 52.037 -0.366 0.000 0.627 293 A CB -0.432 18.305 19.000 -0.439 0.000 0.815 293 A HN 0.352 nan 8.150 nan 0.000 0.443 294 N N -0.373 118.094 118.700 -0.388 0.000 2.409 294 N HA -0.079 4.661 4.740 0.000 0.000 0.179 294 N C 1.541 176.942 175.510 -0.183 0.000 1.032 294 N CA 1.002 53.871 53.050 -0.302 0.000 0.898 294 N CB -0.120 38.168 38.487 -0.331 0.000 0.971 294 N HN 0.422 nan 8.380 nan 0.000 0.441 295 L N 1.247 122.367 121.223 -0.171 0.000 2.191 295 L HA 0.004 4.344 4.340 0.000 0.000 0.212 295 L C 1.863 178.681 176.870 -0.087 0.000 1.103 295 L CA 1.329 56.110 54.840 -0.098 0.000 0.769 295 L CB -0.463 41.545 42.059 -0.085 0.000 0.908 295 L HN 0.042 nan 8.230 nan 0.000 0.438 296 M N 0.035 119.563 119.600 -0.121 0.000 2.549 296 M HA -0.075 4.405 4.480 0.000 0.000 0.260 296 M C 1.618 177.850 176.300 -0.113 0.000 1.076 296 M CA 1.052 56.283 55.300 -0.115 0.000 1.090 296 M CB -0.859 31.655 32.600 -0.144 0.000 1.418 296 M HN 0.498 nan 8.290 nan 0.000 0.486 297 R N -1.092 119.345 120.500 -0.105 0.000 2.543 297 R HA 0.216 4.556 4.340 0.000 0.000 0.323 297 R C 0.310 176.575 176.300 -0.058 0.000 1.002 297 R CA -0.116 55.933 56.100 -0.085 0.000 1.106 297 R CB 0.005 30.259 30.300 -0.076 0.000 1.280 297 R HN 0.115 nan 8.270 nan 0.000 0.549 298 N N 0.482 119.149 118.700 -0.054 0.000 2.869 298 N HA -0.129 4.611 4.740 0.000 0.000 0.249 298 N C -0.416 175.074 175.510 -0.034 0.000 1.104 298 N CA 1.448 54.476 53.050 -0.035 0.000 0.760 298 N CB -0.948 37.523 38.487 -0.028 0.000 1.108 298 N HN 0.805 nan 8.380 nan 0.000 0.555 299 G N -1.517 107.254 108.800 -0.049 0.000 2.592 299 G HA2 0.433 4.394 3.960 0.000 0.000 0.685 299 G HA3 0.433 4.394 3.960 0.000 0.000 0.685 299 G C -0.474 174.392 174.900 -0.057 0.000 1.278 299 G CA 0.141 45.212 45.100 -0.047 0.000 0.822 299 G HN 0.756 nan 8.290 nan 0.000 0.652 300 A N 0.350 123.136 122.820 -0.058 0.000 2.322 300 A HA 0.707 5.027 4.320 0.000 0.000 0.269 300 A C 1.074 178.620 177.584 -0.065 0.000 1.094 300 A CA 0.440 52.451 52.037 -0.045 0.000 0.807 300 A CB 0.514 19.489 19.000 -0.041 0.000 1.047 300 A HN 0.662 nan 8.150 nan 0.000 0.487 301 D N -0.643 119.706 120.400 -0.085 0.000 2.213 301 D HA 0.053 4.693 4.640 0.000 0.000 0.205 301 D C -0.617 175.327 176.300 -0.594 0.000 0.961 301 D CA 1.702 55.495 54.000 -0.345 0.000 0.853 301 D CB 0.104 40.679 40.800 -0.376 0.000 0.967 301 D HN 0.600 nan 8.370 nan 0.000 0.496 302 Y N -0.453 119.864 120.300 0.029 0.000 2.524 302 Y HA 0.573 5.124 4.550 0.001 0.000 0.347 302 Y C -0.369 175.531 175.900 0.001 0.000 1.005 302 Y CA -1.282 56.832 58.100 0.024 0.000 1.025 302 Y CB 2.305 40.782 38.460 0.028 0.000 1.275 302 Y HN -0.204 nan 8.280 nan 0.000 0.460 303 A N 1.733 124.635 122.820 0.136 0.000 2.437 303 A HA 0.793 5.113 4.320 0.000 0.000 0.293 303 A C -2.042 175.517 177.584 -0.041 0.000 1.038 303 A CA -0.639 51.381 52.037 -0.029 0.000 0.708 303 A CB 1.063 20.062 19.000 -0.001 0.000 1.251 303 A HN 0.496 nan 8.150 nan 0.000 0.409 304 V N 3.107 122.916 119.914 -0.175 0.000 2.525 304 V HA 0.525 4.646 4.120 0.000 0.000 0.299 304 V C -1.455 174.533 176.094 -0.176 0.000 1.034 304 V CA -0.412 61.863 62.300 -0.042 0.000 0.863 304 V CB 1.346 33.198 31.823 0.048 0.000 0.999 304 V HN 0.786 nan 8.190 nan 0.000 0.423 305 Y N 4.587 124.932 120.300 0.074 0.000 2.393 305 Y HA 0.711 5.261 4.550 0.001 0.000 0.341 305 Y C 0.061 175.987 175.900 0.043 0.000 0.988 305 Y CA -1.007 57.118 58.100 0.042 0.000 1.078 305 Y CB 1.981 40.437 38.460 -0.006 0.000 1.203 305 Y HN 0.424 nan 8.280 nan 0.000 0.453 306 I N 4.323 125.007 120.570 0.190 0.000 2.493 306 I HA 0.324 4.495 4.170 0.000 0.000 0.279 306 I C -1.264 174.903 176.117 0.084 0.000 1.045 306 I CA -0.505 60.879 61.300 0.139 0.000 1.106 306 I CB 0.959 39.059 38.000 0.167 0.000 1.216 306 I HN 0.770 nan 8.210 nan 0.000 0.459 307 N N 1.860 120.571 118.700 0.019 0.000 2.708 307 N HA 0.339 5.079 4.740 0.000 0.000 0.257 307 N C 0.087 175.572 175.510 -0.043 0.000 1.373 307 N CA -0.705 52.341 53.050 -0.006 0.000 0.843 307 N CB 1.413 39.893 38.487 -0.012 0.000 1.503 307 N HN 0.227 nan 8.380 nan 0.000 0.504 308 T N -3.249 111.306 114.554 0.002 0.000 3.086 308 T HA 0.447 4.797 4.350 0.000 0.000 0.250 308 T C 0.804 175.526 174.700 0.036 0.000 1.074 308 T CA 0.062 62.184 62.100 0.037 0.000 0.988 308 T CB -0.365 68.536 68.868 0.054 0.000 0.988 308 T HN 0.778 nan 8.240 nan 0.000 0.530 309 A N 1.773 124.586 122.820 -0.012 0.000 2.445 309 A HA 0.532 4.853 4.320 0.000 0.000 0.242 309 A C 0.233 177.835 177.584 0.031 0.000 1.075 309 A CA -0.401 51.635 52.037 -0.001 0.000 0.777 309 A CB 0.309 19.284 19.000 -0.040 0.000 1.013 309 A HN 0.341 nan 8.150 nan 0.000 0.493 310 Q N 0.030 119.887 119.800 0.096 0.000 2.301 310 Q HA 0.218 4.558 4.340 0.000 0.000 0.267 310 Q C 0.879 176.942 176.000 0.104 0.000 1.035 310 Q CA -0.242 55.689 55.803 0.213 0.000 0.856 310 Q CB 1.667 30.658 28.738 0.421 0.000 1.337 310 Q HN 0.972 nan 8.270 nan 0.000 0.450 311 E N 1.180 121.477 120.200 0.161 0.000 2.216 311 E HA -0.144 4.207 4.350 0.000 0.000 0.192 311 E C 1.258 177.874 176.600 0.027 0.000 0.988 311 E CA 0.769 57.210 56.400 0.068 0.000 0.834 311 E CB -0.400 29.360 29.700 0.100 0.000 0.772 311 E HN 0.576 nan 8.360 nan 0.000 0.479 312 F N 3.396 123.366 119.950 0.033 0.000 2.225 312 F HA -0.188 4.339 4.527 0.000 0.000 0.302 312 F C 1.246 177.056 175.800 0.017 0.000 1.068 312 F CA 1.494 59.507 58.000 0.023 0.000 1.327 312 F CB -0.608 38.403 39.000 0.019 0.000 1.043 312 F HN 0.033 nan 8.300 nan 0.000 0.506 313 D N -0.869 119.049 120.400 -0.803 0.000 2.328 313 D HA 0.192 4.832 4.640 0.000 0.000 0.221 313 D C 1.886 178.042 176.300 -0.241 0.000 1.072 313 D CA 0.396 54.060 54.000 -0.560 0.000 0.850 313 D CB -0.403 39.972 40.800 -0.709 0.000 0.922 313 D HN 0.508 nan 8.370 nan 0.000 0.516 314 G N 0.505 109.213 108.800 -0.153 0.000 2.168 314 G HA2 -0.328 3.633 3.960 0.000 0.000 0.263 314 G HA3 -0.328 3.633 3.960 0.000 0.000 0.263 314 G C 0.488 175.346 174.900 -0.070 0.000 0.977 314 G CA 0.646 45.705 45.100 -0.068 0.000 0.659 314 G HN 0.822 nan 8.290 nan 0.000 0.533 315 S N -0.674 114.957 115.700 -0.115 0.000 2.584 315 S HA 0.418 4.888 4.470 0.000 0.000 0.270 315 S C 0.907 175.466 174.600 -0.069 0.000 1.346 315 S CA 0.632 58.773 58.200 -0.097 0.000 1.018 315 S CB 1.678 64.805 63.200 -0.122 0.000 0.899 315 S HN 0.317 nan 8.310 nan 0.000 0.542 316 D N 1.177 121.539 120.400 -0.064 0.000 2.162 316 D HA -0.037 4.604 4.640 0.000 0.000 0.203 316 D C 1.887 178.152 176.300 -0.058 0.000 0.967 316 D CA 1.311 55.281 54.000 -0.051 0.000 0.840 316 D CB -0.174 40.600 40.800 -0.044 0.000 0.972 316 D HN 0.510 nan 8.370 nan 0.000 0.482 317 S N -0.695 114.970 115.700 -0.059 0.000 2.359 317 S HA -0.113 4.358 4.470 0.000 0.000 0.224 317 S C 1.939 176.488 174.600 -0.084 0.000 1.035 317 S CA 1.349 59.515 58.200 -0.057 0.000 1.018 317 S CB -0.586 62.585 63.200 -0.050 0.000 0.876 317 S HN 0.482 nan 8.310 nan 0.000 0.448 318 G N 0.484 109.233 108.800 -0.085 0.000 2.985 318 G HA2 0.435 4.395 3.960 0.000 0.000 0.209 318 G HA3 0.435 4.395 3.960 0.000 0.000 0.209 318 G C 0.240 175.096 174.900 -0.074 0.000 1.165 318 G CA 0.293 45.344 45.100 -0.080 0.000 0.776 318 G HN 0.606 nan 8.290 nan 0.000 0.541 319 A N 0.736 123.504 122.820 -0.086 0.000 2.488 319 A HA 0.525 4.846 4.320 0.000 0.000 0.249 319 A C 0.722 178.231 177.584 -0.125 0.000 1.083 319 A CA -0.411 51.586 52.037 -0.067 0.000 0.768 319 A CB 0.333 19.307 19.000 -0.043 0.000 1.017 319 A HN 0.409 nan 8.150 nan 0.000 0.496 320 R N 2.369 122.835 120.500 -0.057 0.000 2.738 320 R HA 0.139 4.479 4.340 0.000 0.000 0.268 320 R C -1.640 174.581 176.300 -0.132 0.000 1.062 320 R CA -1.145 54.914 56.100 -0.068 0.000 1.158 320 R CB 0.127 30.451 30.300 0.040 0.000 1.046 320 R HN 0.482 nan 8.270 nan 0.000 0.493 321 P HA -0.146 nan 4.420 nan 0.000 0.221 321 P C 0.323 177.622 177.300 -0.003 0.000 1.145 321 P CA 1.144 64.157 63.100 -0.144 0.000 0.795 321 P CB 0.187 31.884 31.700 -0.006 0.000 0.775 322 D N -0.444 119.968 120.400 0.020 0.000 2.218 322 D HA -0.179 4.461 4.640 0.000 0.000 0.204 322 D C 1.933 178.267 176.300 0.057 0.000 0.976 322 D CA 0.821 54.847 54.000 0.044 0.000 0.853 322 D CB -0.246 40.580 40.800 0.044 0.000 0.939 322 D HN 0.196 nan 8.370 nan 0.000 0.481 323 E N -0.440 119.798 120.200 0.063 0.000 2.072 323 E HA -0.171 4.180 4.350 0.000 0.000 0.191 323 E C 1.941 178.682 176.600 0.235 0.000 0.985 323 E CA 0.918 57.395 56.400 0.128 0.000 0.801 323 E CB -0.119 29.660 29.700 0.132 0.000 0.750 323 E HN 0.290 nan 8.360 nan 0.000 0.452 324 A N 0.561 123.476 122.820 0.160 0.000 2.019 324 A HA -0.119 4.201 4.320 0.000 0.000 0.219 324 A C 2.318 180.013 177.584 0.184 0.000 1.164 324 A CA 1.206 53.351 52.037 0.180 0.000 0.644 324 A CB -0.450 18.592 19.000 0.071 0.000 0.805 324 A HN 0.228 nan 8.150 nan 0.000 0.449 325 V N 0.804 120.790 119.914 0.119 0.000 2.427 325 V HA -0.227 3.893 4.120 0.000 0.000 0.248 325 V C 2.969 179.100 176.094 0.061 0.000 1.051 325 V CA 2.200 64.547 62.300 0.077 0.000 1.048 325 V CB -0.844 31.008 31.823 0.049 0.000 0.666 325 V HN 0.837 nan 8.190 nan 0.000 0.456 326 S N -0.969 114.759 115.700 0.047 0.000 2.399 326 S HA -0.251 4.219 4.470 0.000 0.000 0.231 326 S C 1.626 176.141 174.600 -0.142 0.000 1.022 326 S CA 1.474 59.626 58.200 -0.079 0.000 0.983 326 S CB -0.686 62.420 63.200 -0.157 0.000 0.803 326 S HN 0.696 nan 8.310 nan 0.000 0.480 327 W N 1.555 122.843 121.300 -0.021 0.000 2.658 327 W HA 0.404 5.065 4.660 0.001 0.000 0.263 327 W C 1.929 178.426 176.519 -0.037 0.000 1.274 327 W CA 0.541 57.870 57.345 -0.026 0.000 1.343 327 W CB -0.364 29.078 29.460 -0.031 0.000 1.106 327 W HN 0.528 nan 8.180 nan 0.000 0.615 328 G N -0.039 108.859 108.800 0.163 0.000 2.131 328 G HA2 -0.309 3.652 3.960 0.000 0.000 0.223 328 G HA3 -0.309 3.652 3.960 0.000 0.000 0.223 328 G C 1.028 175.961 174.900 0.055 0.000 0.990 328 G CA 0.377 45.523 45.100 0.078 0.000 0.671 328 G HN 0.304 nan 8.290 nan 0.000 0.521 329 K N -0.675 119.770 120.400 0.075 0.000 2.228 329 K HA 0.301 4.621 4.320 0.000 0.000 0.202 329 K C 0.930 177.524 176.600 -0.011 0.000 1.051 329 K CA 0.794 57.077 56.287 -0.008 0.000 0.960 329 K CB 0.332 32.810 32.500 -0.037 0.000 0.743 329 K HN 0.516 nan 8.250 nan 0.000 0.458 330 I N 1.412 121.999 120.570 0.028 0.000 2.466 330 I HA 0.202 4.373 4.170 0.000 0.000 0.289 330 I C -0.401 175.722 176.117 0.009 0.000 1.026 330 I CA -0.957 60.358 61.300 0.025 0.000 1.078 330 I CB 1.976 40.020 38.000 0.072 0.000 1.249 330 I HN -0.063 nan 8.210 nan 0.000 0.429 331 R N 3.272 123.760 120.500 -0.020 0.000 2.698 331 R HA 0.050 4.390 4.340 0.000 0.000 0.266 331 R C 1.067 177.356 176.300 -0.018 0.000 1.026 331 R CA -0.175 55.908 56.100 -0.028 0.000 1.102 331 R CB 0.668 30.935 30.300 -0.056 0.000 0.978 331 R HN 0.483 nan 8.270 nan 0.000 0.436 332 V N 2.314 122.220 119.914 -0.014 0.000 2.490 332 V HA -0.242 3.879 4.120 0.000 0.000 0.250 332 V C 1.608 177.694 176.094 -0.013 0.000 1.061 332 V CA 2.237 64.532 62.300 -0.008 0.000 1.064 332 V CB -0.587 31.231 31.823 -0.009 0.000 0.670 332 V HN 0.883 nan 8.190 nan 0.000 0.461 333 D N 0.508 120.892 120.400 -0.027 0.000 2.355 333 D HA 0.087 4.728 4.640 0.000 0.000 0.218 333 D C 1.006 177.278 176.300 -0.048 0.000 1.004 333 D CA 0.716 54.696 54.000 -0.033 0.000 0.880 333 D CB 0.115 40.891 40.800 -0.040 0.000 0.911 333 D HN 0.446 nan 8.370 nan 0.000 0.528 334 A N 0.581 123.366 122.820 -0.058 0.000 2.346 334 A HA 0.212 4.532 4.320 0.000 0.000 0.252 334 A C 0.192 177.768 177.584 -0.012 0.000 1.089 334 A CA -0.258 51.733 52.037 -0.076 0.000 0.797 334 A CB 0.328 19.280 19.000 -0.081 0.000 1.047 334 A HN 0.120 nan 8.150 nan 0.000 0.494 335 Q N 1.193 121.000 119.800 0.011 0.000 2.849 335 Q HA 0.246 4.586 4.340 0.000 0.000 0.289 335 Q C -2.458 173.596 176.000 0.091 0.000 1.012 335 Q CA -1.775 54.060 55.803 0.054 0.000 0.899 335 Q CB 1.087 29.859 28.738 0.058 0.000 1.235 335 Q HN 0.609 nan 8.270 nan 0.000 0.457 336 P HA 0.037 nan 4.420 nan 0.000 0.269 336 P C -0.512 176.895 177.300 0.179 0.000 1.215 336 P CA -0.006 63.195 63.100 0.169 0.000 0.780 336 P CB 1.270 33.099 31.700 0.215 0.000 0.898 337 V N 2.090 122.134 119.914 0.218 0.000 2.760 337 V HA 0.445 4.566 4.120 0.000 0.000 0.309 337 V C 0.025 176.283 176.094 0.274 0.000 1.077 337 V CA -0.597 61.825 62.300 0.204 0.000 0.910 337 V CB 1.996 33.908 31.823 0.150 0.000 1.008 337 V HN 0.576 nan 8.190 nan 0.000 0.424 338 K N 3.144 123.688 120.400 0.240 0.000 2.426 338 K HA 0.758 5.078 4.320 0.000 0.000 0.254 338 K C -1.683 175.055 176.600 0.230 0.000 0.936 338 K CA -0.499 55.909 56.287 0.202 0.000 0.801 338 K CB 2.146 34.663 32.500 0.027 0.000 1.139 338 K HN 0.490 nan 8.250 nan 0.000 0.424 339 V N 5.128 125.163 119.914 0.203 0.000 2.370 339 V HA 0.245 4.365 4.120 0.000 0.000 0.279 339 V C -0.930 175.290 176.094 0.211 0.000 1.029 339 V CA -0.752 61.704 62.300 0.261 0.000 0.870 339 V CB 0.658 32.632 31.823 0.252 0.000 0.984 339 V HN 0.644 nan 8.190 nan 0.000 0.451 340 Y N 4.052 124.413 120.300 0.102 0.000 2.627 340 Y HA 0.649 5.200 4.550 0.001 0.000 0.347 340 Y C 0.615 176.555 175.900 0.067 0.000 1.099 340 Y CA -0.046 58.101 58.100 0.078 0.000 1.408 340 Y CB 0.467 38.963 38.460 0.060 0.000 1.247 340 Y HN 0.803 nan 8.280 nan 0.000 0.506 341 A N 1.383 124.301 122.820 0.163 0.000 2.586 341 A HA 0.375 4.696 4.320 0.000 0.000 0.291 341 A C -1.521 176.120 177.584 0.095 0.000 1.062 341 A CA -1.068 51.041 52.037 0.119 0.000 0.666 341 A CB 0.837 19.899 19.000 0.103 0.000 1.281 341 A HN 0.320 nan 8.150 nan 0.000 0.421 342 D N 1.304 121.752 120.400 0.081 0.000 2.401 342 D HA 0.388 5.028 4.640 0.000 0.000 0.254 342 D C 1.278 177.633 176.300 0.092 0.000 1.192 342 D CA 0.726 54.774 54.000 0.080 0.000 0.885 342 D CB 1.415 42.261 40.800 0.077 0.000 1.147 342 D HN 0.746 nan 8.370 nan 0.000 0.478 343 A N 3.270 126.147 122.820 0.095 0.000 2.121 343 A HA -0.127 4.193 4.320 0.000 0.000 0.218 343 A C 2.125 179.793 177.584 0.141 0.000 1.154 343 A CA 1.467 53.578 52.037 0.124 0.000 0.679 343 A CB -0.496 18.546 19.000 0.069 0.000 0.795 343 A HN 0.641 nan 8.150 nan 0.000 0.458 344 S N -0.369 115.392 115.700 0.102 0.000 2.423 344 S HA -0.050 4.420 4.470 0.000 0.000 0.231 344 S C 1.771 176.424 174.600 0.088 0.000 1.014 344 S CA 1.337 59.593 58.200 0.092 0.000 0.965 344 S CB -0.448 62.797 63.200 0.074 0.000 0.785 344 S HN 0.467 nan 8.310 nan 0.000 0.495 345 L N 0.354 121.624 121.223 0.079 0.000 2.145 345 L HA 0.132 4.473 4.340 0.000 0.000 0.201 345 L C 2.635 179.531 176.870 0.044 0.000 1.075 345 L CA 0.577 55.444 54.840 0.046 0.000 0.773 345 L CB -0.262 41.810 42.059 0.023 0.000 0.936 345 L HN 0.223 nan 8.230 nan 0.000 0.451 346 V N -0.962 119.006 119.914 0.090 0.000 2.488 346 V HA -0.225 3.895 4.120 0.000 0.000 0.246 346 V C 2.169 178.427 176.094 0.272 0.000 1.046 346 V CA 1.270 63.651 62.300 0.134 0.000 1.053 346 V CB -0.392 31.541 31.823 0.184 0.000 0.679 346 V HN 0.276 nan 8.190 nan 0.000 0.458 347 F N 1.822 121.840 119.950 0.114 0.000 2.126 347 F HA -0.055 4.472 4.527 0.000 0.000 0.299 347 F C -0.187 175.677 175.800 0.107 0.000 1.096 347 F CA 1.528 59.600 58.000 0.120 0.000 1.255 347 F CB -1.505 37.538 39.000 0.072 0.000 0.997 347 F HN 0.258 nan 8.300 nan 0.000 0.479 348 P HA -0.150 nan 4.420 nan 0.000 0.217 348 P C 2.066 179.325 177.300 -0.068 0.000 1.150 348 P CA 1.615 64.657 63.100 -0.097 0.000 0.832 348 P CB -0.082 31.600 31.700 -0.031 0.000 0.787 349 L N -1.573 119.671 121.223 0.035 0.000 2.056 349 L HA -0.158 4.183 4.340 0.000 0.000 0.207 349 L C 2.375 179.422 176.870 0.294 0.000 1.078 349 L CA 1.017 55.937 54.840 0.134 0.000 0.749 349 L CB -1.128 40.962 42.059 0.052 0.000 0.901 349 L HN 0.005 nan 8.230 nan 0.000 0.433 350 L N -0.331 121.090 121.223 0.329 0.000 2.046 350 L HA -0.158 4.182 4.340 0.000 0.000 0.208 350 L C 2.366 179.232 176.870 -0.006 0.000 1.077 350 L CA 1.641 56.584 54.840 0.172 0.000 0.747 350 L CB -0.392 41.760 42.059 0.155 0.000 0.896 350 L HN -0.089 nan 8.230 nan 0.000 0.432 351 V N 0.028 119.842 119.914 -0.167 0.000 2.407 351 V HA -0.261 3.859 4.120 0.000 0.000 0.248 351 V C 2.786 178.867 176.094 -0.021 0.000 1.055 351 V CA 1.482 63.709 62.300 -0.122 0.000 1.049 351 V CB -1.170 30.434 31.823 -0.365 0.000 0.662 351 V HN 0.626 nan 8.190 nan 0.000 0.455 352 A N -0.391 122.403 122.820 -0.042 0.000 1.902 352 A HA -0.177 4.143 4.320 0.000 0.000 0.217 352 A C 2.041 179.636 177.584 0.019 0.000 1.181 352 A CA 1.555 53.578 52.037 -0.024 0.000 0.623 352 A CB -0.302 18.686 19.000 -0.019 0.000 0.818 352 A HN 0.512 nan 8.150 nan 0.000 0.443 353 E N -0.572 119.657 120.200 0.048 0.000 2.489 353 E HA 0.017 4.367 4.350 0.000 0.000 0.193 353 E C 1.403 177.991 176.600 -0.019 0.000 1.057 353 E CA 1.101 57.521 56.400 0.033 0.000 0.866 353 E CB 0.029 29.772 29.700 0.071 0.000 0.916 353 E HN 0.864 nan 8.360 nan 0.000 0.500 354 T N -3.305 111.236 114.554 -0.022 0.000 2.977 354 T HA 0.093 4.444 4.350 0.000 0.000 0.152 354 T C 1.581 176.256 174.700 -0.042 0.000 0.867 354 T CA -0.289 61.750 62.100 -0.101 0.000 0.917 354 T CB -0.792 67.949 68.868 -0.212 0.000 2.051 354 T HN -0.101 nan 8.240 nan 0.000 0.350 355 F N 2.719 122.681 119.950 0.021 0.000 2.115 355 F HA 0.090 4.617 4.527 0.000 0.000 0.300 355 F C 3.079 178.946 175.800 0.113 0.000 1.092 355 F CA 1.624 59.657 58.000 0.054 0.000 1.245 355 F CB -0.773 38.209 39.000 -0.031 0.000 0.995 355 F HN 0.500 nan 8.300 nan 0.000 0.481 356 A N -0.912 122.080 122.820 0.286 0.000 2.067 356 A HA -0.136 4.184 4.320 0.000 0.000 0.219 356 A C 2.050 179.707 177.584 0.122 0.000 1.158 356 A CA 0.980 53.134 52.037 0.196 0.000 0.661 356 A CB -0.402 18.602 19.000 0.006 0.000 0.801 356 A HN 0.312 nan 8.150 nan 0.000 0.452 357 Q N -0.265 119.592 119.800 0.095 0.000 2.378 357 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 357 Q C 0.550 176.591 176.000 0.069 0.000 0.954 357 Q CA 0.760 56.596 55.803 0.055 0.000 0.901 357 Q CB 0.085 28.836 28.738 0.022 0.000 0.981 357 Q HN 0.486 nan 8.270 nan 0.000 0.483 358 K N -0.224 120.260 120.400 0.140 0.000 2.455 358 K HA 0.158 4.478 4.320 0.000 0.000 0.206 358 K C 1.358 178.103 176.600 0.242 0.000 1.027 358 K CA -0.305 56.074 56.287 0.153 0.000 1.113 358 K CB 0.233 32.851 32.500 0.197 0.000 0.850 358 K HN 0.056 nan 8.250 nan 0.000 0.503 359 M N 2.026 121.743 119.600 0.195 0.000 2.116 359 M HA -0.244 4.236 4.480 0.000 0.000 0.255 359 M C 1.157 177.510 176.300 0.088 0.000 1.075 359 M CA 1.862 57.241 55.300 0.133 0.000 1.087 359 M CB -0.267 32.361 32.600 0.046 0.000 1.340 359 M HN 0.092 nan 8.290 nan 0.000 0.402 360 D N -0.220 120.204 120.400 0.040 0.000 2.108 360 D HA -0.195 4.445 4.640 0.000 0.000 0.190 360 D C 1.906 178.189 176.300 -0.028 0.000 0.995 360 D CA 2.207 56.207 54.000 0.000 0.000 0.834 360 D CB -0.505 40.286 40.800 -0.015 0.000 0.967 360 D HN 0.527 nan 8.370 nan 0.000 0.446 361 A N 0.492 123.253 122.820 -0.099 0.000 1.948 361 A HA -0.195 4.125 4.320 0.000 0.000 0.220 361 A C 1.701 179.125 177.584 -0.267 0.000 1.177 361 A CA 1.133 53.028 52.037 -0.236 0.000 0.636 361 A CB -0.947 17.809 19.000 -0.406 0.000 0.815 361 A HN 0.198 nan 8.150 nan 0.000 0.449 362 F N -0.624 119.313 119.950 -0.022 0.000 2.695 362 F HA 0.381 4.909 4.527 0.000 0.000 0.301 362 F C 0.702 176.485 175.800 -0.027 0.000 1.182 362 F CA 0.472 58.459 58.000 -0.021 0.000 1.412 362 F CB -0.462 38.520 39.000 -0.029 0.000 1.056 362 F HN 0.085 nan 8.300 nan 0.000 0.522 363 M N 0.000 119.650 119.600 0.083 0.000 2.572 363 M HA 0.000 4.480 4.480 0.000 0.000 0.227 363 M CA 0.000 55.335 55.300 0.058 0.000 0.988 363 M CB 0.000 32.623 32.600 0.038 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411