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 2o1o_1_B DATA FIRST_RESID 23 DATA SEQUENCE YDYTDFINYY DKFKVIVYNV LKKLXXXXXX XXPVIEYYLN CIDYNVKKGK DATA SEQUENCE HIRGKILVLI SSLSSAYSNI KRDSIYLLGW VVEAIQALIL IADDIMDSGK DATA SEQUENCE FRRGAPCWYI VHGQSNAIND IFFLKMLSLS LIFELSSVFG NDIVMKIQKI DATA SEQUENCE YNESIFFTVL GQHLDLSYFD LSKADKISER YFSMVEMKTS RYTFYMPVFF DATA SEQUENCE GLTLSEIQVS SAQLNLIEAI LYKLGEFYQV HNDVSDYLFN DSNADDICRF DATA SEQUENCE KLTWPLQKSF EIADEEMKLK ISENYGKNSS LVKDCYNLLK INEHYLEYQR DATA SEQUENCE NALDYLIKLV KDITDDSLQK VFIHLIHQIS ELITNSRSN 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 23 Y HA 0.000 nan 4.550 nan 0.000 0.201 23 Y C 0.000 175.880 175.900 -0.033 0.000 1.272 23 Y CA 0.000 58.006 58.100 -0.157 0.000 1.940 23 Y CB 0.000 38.173 38.460 -0.479 0.000 1.050 24 D N -0.084 120.187 120.400 -0.215 0.000 2.891 24 D HA 0.483 5.125 4.640 0.004 0.000 0.224 24 D C -0.560 175.727 176.300 -0.022 0.000 1.321 24 D CA -0.361 53.684 54.000 0.075 0.000 0.929 24 D CB 1.075 41.931 40.800 0.094 0.000 1.551 24 D HN 1.403 nan 8.370 nan 0.000 0.574 25 Y N -0.384 119.949 120.300 0.054 0.000 4.894 25 Y HA -0.234 4.318 4.550 0.004 0.000 0.270 25 Y C 0.051 176.031 175.900 0.132 0.000 0.930 25 Y CA 1.239 59.407 58.100 0.115 0.000 1.814 25 Y CB -2.089 36.414 38.460 0.072 0.000 1.235 25 Y HN 0.628 nan 8.280 nan 0.000 0.480 26 T N 1.319 116.005 114.554 0.221 0.000 3.077 26 T HA 0.525 4.877 4.350 0.004 0.000 0.359 26 T C -0.655 174.093 174.700 0.079 0.000 1.108 26 T CA -0.490 61.688 62.100 0.129 0.000 1.170 26 T CB 0.900 69.831 68.868 0.104 0.000 1.045 26 T HN 0.073 nan 8.240 nan 0.000 0.505 27 D N 1.279 121.697 120.400 0.030 0.000 2.963 27 D HA 0.226 4.868 4.640 0.004 0.000 0.361 27 D C 0.573 176.703 176.300 -0.283 0.000 1.317 27 D CA -0.627 53.347 54.000 -0.043 0.000 0.832 27 D CB 0.261 41.057 40.800 -0.006 0.000 1.135 27 D HN 0.361 nan 8.370 nan 0.000 0.476 28 F N 1.002 120.765 119.950 -0.313 0.000 2.219 28 F HA 0.058 4.588 4.527 0.004 0.000 0.294 28 F C 1.403 177.252 175.800 0.082 0.000 1.086 28 F CA 0.899 58.696 58.000 -0.338 0.000 1.330 28 F CB 0.137 39.063 39.000 -0.124 0.000 1.047 28 F HN -0.022 nan 8.300 nan 0.000 0.495 29 I N 1.003 121.512 120.570 -0.102 0.000 2.315 29 I HA -0.225 3.947 4.170 0.004 0.000 0.248 29 I C 1.485 177.666 176.117 0.107 0.000 1.117 29 I CA 1.019 62.317 61.300 -0.004 0.000 1.404 29 I CB -1.552 36.480 38.000 0.054 0.000 1.071 29 I HN 0.190 nan 8.210 nan 0.000 0.419 30 N N 0.001 118.743 118.700 0.070 0.000 2.512 30 N HA -0.183 4.559 4.740 0.004 0.000 0.183 30 N C 1.610 177.175 175.510 0.093 0.000 1.073 30 N CA 0.483 53.572 53.050 0.065 0.000 0.911 30 N CB -0.515 38.003 38.487 0.052 0.000 0.964 30 N HN 0.365 nan 8.380 nan 0.000 0.447 31 Y N -0.165 120.142 120.300 0.013 0.000 2.561 31 Y HA -0.069 4.483 4.550 0.004 0.000 0.291 31 Y C 1.928 177.796 175.900 -0.054 0.000 1.141 31 Y CA 0.172 58.305 58.100 0.054 0.000 1.303 31 Y CB -0.278 38.276 38.460 0.158 0.000 1.015 31 Y HN 0.052 nan 8.280 nan 0.000 0.547 32 Y N 1.113 121.197 120.300 -0.360 0.000 2.102 32 Y HA -0.373 4.180 4.550 0.004 0.000 0.280 32 Y C 2.032 177.694 175.900 -0.397 0.000 1.178 32 Y CA 2.277 59.892 58.100 -0.808 0.000 1.146 32 Y CB -0.452 37.480 38.460 -0.881 0.000 0.968 32 Y HN 0.154 nan 8.280 nan 0.000 0.504 33 D N 0.193 120.474 120.400 -0.199 0.000 2.126 33 D HA -0.222 4.420 4.640 0.004 0.000 0.190 33 D C 2.024 178.122 176.300 -0.336 0.000 1.001 33 D CA 1.985 55.859 54.000 -0.209 0.000 0.841 33 D CB -0.372 40.361 40.800 -0.112 0.000 0.949 33 D HN 0.402 nan 8.370 nan 0.000 0.446 34 K N -0.578 119.546 120.400 -0.461 0.000 2.211 34 K HA -0.078 4.244 4.320 0.004 0.000 0.203 34 K C 2.001 178.291 176.600 -0.517 0.000 1.050 34 K CA 0.249 56.197 56.287 -0.564 0.000 0.945 34 K CB -0.156 31.790 32.500 -0.923 0.000 0.732 34 K HN 0.129 nan 8.250 nan 0.000 0.451 35 F N 2.020 121.549 119.950 -0.703 0.000 2.163 35 F HA -0.107 4.423 4.527 0.004 0.000 0.297 35 F C 2.000 177.536 175.800 -0.440 0.000 1.094 35 F CA 1.347 59.065 58.000 -0.470 0.000 1.290 35 F CB 0.044 38.689 39.000 -0.592 0.000 1.017 35 F HN -0.222 nan 8.300 nan 0.000 0.483 36 K N 0.251 120.214 120.400 -0.728 0.000 2.097 36 K HA -0.118 4.204 4.320 0.004 0.000 0.206 36 K C 2.006 178.391 176.600 -0.359 0.000 1.049 36 K CA 1.571 57.471 56.287 -0.644 0.000 0.933 36 K CB -0.359 31.841 32.500 -0.500 0.000 0.717 36 K HN 0.253 nan 8.250 nan 0.000 0.442 37 V N 1.538 121.289 119.914 -0.271 0.000 2.407 37 V HA -0.235 3.887 4.120 0.004 0.000 0.248 37 V C 2.140 178.205 176.094 -0.047 0.000 1.055 37 V CA 1.480 63.715 62.300 -0.109 0.000 1.049 37 V CB -0.320 31.434 31.823 -0.115 0.000 0.662 37 V HN 0.291 nan 8.190 nan 0.000 0.455 38 I N -0.422 120.060 120.570 -0.147 0.000 2.439 38 I HA -0.151 4.022 4.170 0.004 0.000 0.251 38 I C 2.254 178.284 176.117 -0.144 0.000 1.139 38 I CA 0.944 62.179 61.300 -0.107 0.000 1.438 38 I CB -0.269 37.687 38.000 -0.073 0.000 1.085 38 I HN 0.153 nan 8.210 nan 0.000 0.427 39 V N 0.096 119.848 119.914 -0.268 0.000 2.453 39 V HA -0.284 3.838 4.120 0.004 0.000 0.247 39 V C 2.268 178.326 176.094 -0.061 0.000 1.048 39 V CA 1.634 63.806 62.300 -0.212 0.000 1.049 39 V CB -0.778 30.846 31.823 -0.331 0.000 0.672 39 V HN 0.428 nan 8.190 nan 0.000 0.457 40 Y N 3.025 123.239 120.300 -0.142 0.000 2.242 40 Y HA -0.216 4.336 4.550 0.004 0.000 0.291 40 Y C 2.507 178.380 175.900 -0.044 0.000 1.137 40 Y CA 1.966 60.023 58.100 -0.072 0.000 1.181 40 Y CB -0.296 38.112 38.460 -0.086 0.000 0.989 40 Y HN 0.501 nan 8.280 nan 0.000 0.527 41 N N -0.346 118.276 118.700 -0.129 0.000 2.446 41 N HA -0.092 4.651 4.740 0.004 0.000 0.179 41 N C 1.459 176.871 175.510 -0.164 0.000 1.054 41 N CA 1.195 54.132 53.050 -0.188 0.000 0.905 41 N CB -0.601 37.878 38.487 -0.013 0.000 0.973 41 N HN 0.365 nan 8.380 nan 0.000 0.448 42 V N 1.119 120.958 119.914 -0.124 0.000 2.809 42 V HA 0.038 4.160 4.120 0.004 0.000 0.256 42 V C 1.876 177.912 176.094 -0.096 0.000 1.080 42 V CA 0.710 62.956 62.300 -0.090 0.000 1.102 42 V CB -0.363 31.415 31.823 -0.076 0.000 0.705 42 V HN 0.283 nan 8.190 nan 0.000 0.475 43 L N 0.787 121.927 121.223 -0.139 0.000 2.779 43 L HA 0.136 4.478 4.340 0.004 0.000 0.239 43 L C 1.079 177.858 176.870 -0.152 0.000 1.245 43 L CA 0.309 55.086 54.840 -0.105 0.000 1.064 43 L CB -0.345 41.672 42.059 -0.071 0.000 1.350 43 L HN 0.157 nan 8.230 nan 0.000 0.455 44 K N 1.186 121.501 120.400 -0.142 0.000 2.180 44 K HA 0.089 4.412 4.320 0.004 0.000 0.250 44 K C 0.608 177.172 176.600 -0.060 0.000 1.135 44 K CA -0.332 55.887 56.287 -0.113 0.000 1.037 44 K CB 0.438 32.873 32.500 -0.108 0.000 1.624 44 K HN 0.074 nan 8.250 nan 0.000 0.382 45 K N 1.130 121.505 120.400 -0.042 0.000 2.044 45 K HA 0.040 4.362 4.320 0.004 0.000 0.204 45 K C 1.392 177.983 176.600 -0.016 0.000 1.045 45 K CA 0.990 57.265 56.287 -0.020 0.000 0.951 45 K CB -0.410 32.089 32.500 -0.002 0.000 0.738 45 K HN 0.362 nan 8.250 nan 0.000 0.443 56 V N 0.349 120.301 119.914 0.062 0.000 2.649 56 V HA -0.073 4.049 4.120 0.004 0.000 0.248 56 V C 2.205 178.407 176.094 0.180 0.000 1.054 56 V CA 1.277 63.630 62.300 0.087 0.000 1.073 56 V CB -0.554 31.337 31.823 0.113 0.000 0.699 56 V HN 0.099 nan 8.190 nan 0.000 0.463 57 I N 1.470 122.134 120.570 0.156 0.000 2.142 57 I HA -0.277 3.896 4.170 0.004 0.000 0.240 57 I C 2.675 178.896 176.117 0.174 0.000 1.078 57 I CA 2.033 63.441 61.300 0.180 0.000 1.343 57 I CB -0.702 37.405 38.000 0.178 0.000 1.046 57 I HN 0.534 nan 8.210 nan 0.000 0.405 58 E N -0.155 120.128 120.200 0.140 0.000 2.118 58 E HA -0.335 4.017 4.350 0.004 0.000 0.195 58 E C 2.315 178.967 176.600 0.087 0.000 0.992 58 E CA 1.786 58.249 56.400 0.106 0.000 0.804 58 E CB -0.976 28.777 29.700 0.089 0.000 0.741 58 E HN 0.602 nan 8.360 nan 0.000 0.458 59 Y N 0.669 120.930 120.300 -0.064 0.000 2.089 59 Y HA -0.264 4.289 4.550 0.004 0.000 0.282 59 Y C 1.858 177.625 175.900 -0.221 0.000 1.139 59 Y CA 1.820 59.806 58.100 -0.191 0.000 1.123 59 Y CB -0.354 37.868 38.460 -0.397 0.000 0.980 59 Y HN -0.043 nan 8.280 nan 0.000 0.493 60 Y N -0.130 120.159 120.300 -0.019 0.000 2.457 60 Y HA -0.087 4.465 4.550 0.004 0.000 0.292 60 Y C 2.247 178.068 175.900 -0.132 0.000 1.125 60 Y CA 0.850 58.792 58.100 -0.263 0.000 1.254 60 Y CB -0.401 37.694 38.460 -0.608 0.000 1.012 60 Y HN 0.164 nan 8.280 nan 0.000 0.555 61 L N -0.147 121.138 121.223 0.102 0.000 2.093 61 L HA -0.245 4.097 4.340 0.004 0.000 0.208 61 L C 2.365 179.267 176.870 0.054 0.000 1.085 61 L CA 1.620 56.511 54.840 0.084 0.000 0.755 61 L CB -0.485 41.627 42.059 0.088 0.000 0.904 61 L HN 0.357 nan 8.230 nan 0.000 0.435 62 N N -0.385 118.320 118.700 0.008 0.000 2.270 62 N HA -0.212 4.530 4.740 0.004 0.000 0.181 62 N C 2.157 177.650 175.510 -0.028 0.000 1.016 62 N CA 1.207 54.274 53.050 0.028 0.000 0.870 62 N CB 0.073 38.579 38.487 0.031 0.000 0.979 62 N HN 0.376 nan 8.380 nan 0.000 0.431 63 C N 0.599 119.763 119.300 -0.226 0.000 2.429 63 C HA -0.002 4.460 4.460 0.004 0.000 0.277 63 C C 2.555 177.349 174.990 -0.327 0.000 1.262 63 C CA 0.426 59.097 59.018 -0.577 0.000 1.733 63 C CB -1.172 26.274 27.740 -0.489 0.000 2.010 63 C HN 0.475 nan 8.230 nan 0.000 0.483 64 I N 0.496 121.055 120.570 -0.018 0.000 2.617 64 I HA -0.062 4.110 4.170 0.004 0.000 0.256 64 I C 2.102 178.346 176.117 0.212 0.000 1.167 64 I CA 1.255 62.642 61.300 0.145 0.000 1.469 64 I CB -0.494 37.652 38.000 0.243 0.000 1.098 64 I HN 0.274 nan 8.210 nan 0.000 0.436 65 D N 0.089 120.599 120.400 0.183 0.000 2.144 65 D HA -0.206 4.437 4.640 0.004 0.000 0.200 65 D C 1.932 178.307 176.300 0.124 0.000 0.978 65 D CA 1.351 55.464 54.000 0.187 0.000 0.833 65 D CB -0.097 40.799 40.800 0.161 0.000 0.961 65 D HN 0.344 nan 8.370 nan 0.000 0.470 66 Y N 1.073 121.369 120.300 -0.007 0.000 2.263 66 Y HA -0.056 4.496 4.550 0.004 0.000 0.292 66 Y C 1.820 177.719 175.900 -0.002 0.000 1.130 66 Y CA 1.244 59.358 58.100 0.023 0.000 1.179 66 Y CB 0.303 38.822 38.460 0.099 0.000 0.998 66 Y HN -0.056 nan 8.280 nan 0.000 0.532 67 N N -1.507 117.249 118.700 0.093 0.000 2.407 67 N HA 0.027 4.770 4.740 0.004 0.000 0.182 67 N C 1.347 176.932 175.510 0.125 0.000 1.079 67 N CA 1.037 54.136 53.050 0.081 0.000 0.882 67 N CB 0.787 39.247 38.487 -0.044 0.000 1.106 67 N HN 0.219 nan 8.380 nan 0.000 0.461 68 V N 0.952 120.973 119.914 0.180 0.000 2.922 68 V HA 0.087 4.209 4.120 0.004 0.000 0.242 68 V C 2.253 178.546 176.094 0.333 0.000 1.094 68 V CA 0.629 63.110 62.300 0.302 0.000 1.106 68 V CB 0.022 32.081 31.823 0.394 0.000 0.799 68 V HN 0.068 nan 8.190 nan 0.000 0.474 69 K N 0.819 121.303 120.400 0.139 0.000 2.097 69 K HA -0.051 4.271 4.320 0.004 0.000 0.205 69 K C 0.851 177.499 176.600 0.081 0.000 1.050 69 K CA 0.860 57.051 56.287 -0.159 0.000 0.938 69 K CB 0.093 32.370 32.500 -0.371 0.000 0.718 69 K HN 0.303 nan 8.250 nan 0.000 0.442 70 K N 0.667 121.088 120.400 0.035 0.000 2.350 70 K HA 0.192 4.514 4.320 0.004 0.000 0.279 70 K C 0.029 176.564 176.600 -0.108 0.000 1.027 70 K CA 0.405 56.664 56.287 -0.047 0.000 0.969 70 K CB 1.245 33.683 32.500 -0.104 0.000 0.954 70 K HN 0.429 nan 8.250 nan 0.000 0.474 71 G N 1.713 110.360 108.800 -0.255 0.000 2.353 71 G HA2 -0.147 3.815 3.960 0.004 0.000 0.615 71 G HA3 -0.147 3.815 3.960 0.004 0.000 0.615 71 G C -0.112 174.407 174.900 -0.634 0.000 1.280 71 G CA -0.744 44.132 45.100 -0.372 0.000 1.000 71 G HN 0.557 nan 8.290 nan 0.000 0.516 72 K N -0.537 119.607 120.400 -0.427 0.000 2.314 72 K HA 0.196 4.519 4.320 0.004 0.000 0.198 72 K C 0.750 177.194 176.600 -0.260 0.000 1.045 72 K CA 0.772 56.882 56.287 -0.294 0.000 0.988 72 K CB -0.121 32.299 32.500 -0.133 0.000 0.783 72 K HN 0.728 nan 8.250 nan 0.000 0.484 73 H N -0.675 118.361 119.070 -0.056 0.000 2.826 73 H HA -0.136 4.423 4.556 0.004 0.000 0.306 73 H C 1.002 176.237 175.328 -0.156 0.000 1.235 73 H CA 0.383 56.373 56.048 -0.097 0.000 1.150 73 H CB -2.305 27.384 29.762 -0.122 0.000 1.409 73 H HN 0.360 nan 8.280 nan 0.000 0.420 74 I N -2.160 118.358 120.570 -0.087 0.000 2.286 74 I HA -0.209 3.963 4.170 0.004 0.000 0.248 74 I C 2.388 178.383 176.117 -0.203 0.000 1.115 74 I CA 1.296 62.507 61.300 -0.148 0.000 1.392 74 I CB -0.247 37.688 38.000 -0.108 0.000 1.065 74 I HN 0.163 nan 8.210 nan 0.000 0.418 75 R N 1.386 121.760 120.500 -0.209 0.000 2.093 75 R HA 0.079 4.422 4.340 0.004 0.000 0.224 75 R C 2.515 178.690 176.300 -0.207 0.000 1.101 75 R CA 1.169 57.118 56.100 -0.251 0.000 0.979 75 R CB -0.593 29.547 30.300 -0.266 0.000 0.877 75 R HN 0.564 nan 8.270 nan 0.000 0.441 76 G N 1.212 109.910 108.800 -0.170 0.000 2.443 76 G HA2 -0.217 3.746 3.960 0.004 0.000 0.219 76 G HA3 -0.217 3.746 3.960 0.004 0.000 0.219 76 G C 1.209 175.757 174.900 -0.587 0.000 1.131 76 G CA 0.355 45.317 45.100 -0.230 0.000 0.775 76 G HN 0.215 nan 8.290 nan 0.000 0.547 77 K N -0.191 119.905 120.400 -0.506 0.000 2.155 77 K HA 0.150 4.472 4.320 0.004 0.000 0.203 77 K C 2.269 178.674 176.600 -0.325 0.000 1.052 77 K CA 0.460 56.325 56.287 -0.702 0.000 0.948 77 K CB -0.136 31.828 32.500 -0.894 0.000 0.728 77 K HN 0.294 nan 8.250 nan 0.000 0.448 78 I N 1.088 121.519 120.570 -0.231 0.000 2.454 78 I HA -0.250 3.923 4.170 0.004 0.000 0.254 78 I C 2.197 178.228 176.117 -0.143 0.000 1.156 78 I CA 0.755 61.974 61.300 -0.135 0.000 1.433 78 I CB -0.036 37.884 38.000 -0.133 0.000 1.082 78 I HN 0.158 nan 8.210 nan 0.000 0.432 79 L N -0.011 121.099 121.223 -0.189 0.000 2.156 79 L HA -0.128 4.214 4.340 0.004 0.000 0.208 79 L C 2.282 179.058 176.870 -0.157 0.000 1.095 79 L CA 1.129 55.883 54.840 -0.143 0.000 0.770 79 L CB 0.050 42.034 42.059 -0.125 0.000 0.914 79 L HN -0.037 nan 8.230 nan 0.000 0.439 80 V N -0.753 119.026 119.914 -0.225 0.000 2.407 80 V HA -0.196 3.926 4.120 0.004 0.000 0.245 80 V C 2.299 178.355 176.094 -0.064 0.000 1.041 80 V CA 1.250 63.464 62.300 -0.144 0.000 1.040 80 V CB -0.516 31.205 31.823 -0.170 0.000 0.671 80 V HN 0.403 nan 8.190 nan 0.000 0.455 81 L N 0.353 121.562 121.223 -0.023 0.000 1.989 81 L HA -0.150 4.193 4.340 0.004 0.000 0.211 81 L C 2.273 179.100 176.870 -0.071 0.000 1.071 81 L CA 2.144 56.950 54.840 -0.057 0.000 0.749 81 L CB -0.623 41.434 42.059 -0.003 0.000 0.890 81 L HN 0.150 nan 8.230 nan 0.000 0.431 82 I N -0.772 119.742 120.570 -0.094 0.000 2.394 82 I HA -0.178 3.995 4.170 0.004 0.000 0.251 82 I C 2.294 178.376 176.117 -0.059 0.000 1.136 82 I CA 1.094 62.339 61.300 -0.092 0.000 1.425 82 I CB -1.606 36.324 38.000 -0.118 0.000 1.079 82 I HN 0.247 nan 8.210 nan 0.000 0.425 83 S N 0.773 116.433 115.700 -0.067 0.000 2.603 83 S HA 0.016 4.489 4.470 0.004 0.000 0.229 83 S C 2.050 176.619 174.600 -0.050 0.000 0.972 83 S CA 0.917 59.080 58.200 -0.062 0.000 0.935 83 S CB -0.260 62.890 63.200 -0.084 0.000 0.769 83 S HN 0.667 nan 8.310 nan 0.000 0.536 84 S N 1.201 116.874 115.700 -0.045 0.000 2.338 84 S HA 0.132 4.604 4.470 0.004 0.000 0.197 84 S C 1.897 176.483 174.600 -0.023 0.000 0.990 84 S CA 0.853 59.027 58.200 -0.042 0.000 0.920 84 S CB -0.587 62.576 63.200 -0.061 0.000 0.903 84 S HN 0.263 nan 8.310 nan 0.000 0.542 85 L N 1.854 123.072 121.223 -0.008 0.000 2.156 85 L HA 0.183 4.525 4.340 0.004 0.000 0.208 85 L C 3.362 180.232 176.870 0.001 0.000 1.095 85 L CA 1.551 56.393 54.840 0.004 0.000 0.770 85 L CB -2.101 39.972 42.059 0.024 0.000 0.914 85 L HN 0.770 nan 8.230 nan 0.000 0.439 86 S N -0.293 115.407 115.700 -0.001 0.000 2.370 86 S HA -0.003 4.470 4.470 0.004 0.000 0.226 86 S C 1.494 176.088 174.600 -0.009 0.000 1.033 86 S CA 1.618 59.816 58.200 -0.004 0.000 1.011 86 S CB -0.556 62.639 63.200 -0.009 0.000 0.852 86 S HN 0.740 nan 8.310 nan 0.000 0.457 87 S N -0.179 115.513 115.700 -0.012 0.000 2.617 87 S HA 0.795 5.268 4.470 0.004 0.000 0.283 87 S C -0.124 174.471 174.600 -0.007 0.000 1.189 87 S CA -0.216 57.979 58.200 -0.007 0.000 1.036 87 S CB 0.919 64.115 63.200 -0.006 0.000 1.014 87 S HN 1.170 nan 8.310 nan 0.000 0.522 88 A N 0.817 123.635 122.820 -0.004 0.000 2.318 88 A HA 0.695 5.017 4.320 0.004 0.000 0.324 88 A C 0.186 177.766 177.584 -0.007 0.000 1.170 88 A CA -0.374 51.660 52.037 -0.005 0.000 0.810 88 A CB -0.738 18.260 19.000 -0.004 0.000 1.198 88 A HN 2.027 nan 8.150 nan 0.000 0.484 89 Y N 1.518 121.813 120.300 -0.008 0.000 2.863 89 Y HA 0.275 4.828 4.550 0.004 0.000 0.359 89 Y C 1.212 177.105 175.900 -0.010 0.000 1.312 89 Y CA 0.666 58.761 58.100 -0.010 0.000 1.650 89 Y CB -0.829 37.627 38.460 -0.005 0.000 1.201 89 Y HN 1.596 nan 8.280 nan 0.000 0.531 90 S N 0.517 116.208 115.700 -0.015 0.000 3.624 90 S HA 0.132 4.604 4.470 0.004 0.000 0.244 90 S C 0.163 174.745 174.600 -0.029 0.000 1.115 90 S CA 0.450 58.639 58.200 -0.019 0.000 0.820 90 S CB -0.048 63.142 63.200 -0.017 0.000 0.964 90 S HN 0.849 nan 8.310 nan 0.000 0.508 91 N N -0.225 118.450 118.700 -0.042 0.000 2.402 91 N HA 0.447 5.189 4.740 0.004 0.000 0.294 91 N C -1.081 174.386 175.510 -0.072 0.000 1.203 91 N CA -0.615 52.395 53.050 -0.066 0.000 0.838 91 N CB 1.616 40.041 38.487 -0.102 0.000 1.306 91 N HN 0.161 nan 8.380 nan 0.000 0.510 92 I N 2.569 123.093 120.570 -0.077 0.000 3.539 92 I HA 0.071 4.243 4.170 0.004 0.000 0.297 92 I C 0.834 176.881 176.117 -0.116 0.000 1.284 92 I CA 0.337 61.595 61.300 -0.069 0.000 1.355 92 I CB -1.303 36.676 38.000 -0.035 0.000 1.144 92 I HN 0.481 nan 8.210 nan 0.000 0.495 93 K N -0.162 120.146 120.400 -0.153 0.000 2.432 93 K HA 0.019 4.341 4.320 0.004 0.000 0.196 93 K C 1.946 178.473 176.600 -0.122 0.000 1.038 93 K CA 0.428 56.601 56.287 -0.189 0.000 0.986 93 K CB 0.044 32.438 32.500 -0.176 0.000 0.782 93 K HN 0.299 nan 8.250 nan 0.000 0.485 94 R N 1.099 121.485 120.500 -0.191 0.000 2.083 94 R HA -0.151 4.192 4.340 0.004 0.000 0.237 94 R C 1.475 177.389 176.300 -0.644 0.000 1.137 94 R CA 1.793 57.645 56.100 -0.413 0.000 0.951 94 R CB -0.200 29.935 30.300 -0.275 0.000 0.851 94 R HN 0.206 nan 8.270 nan 0.000 0.434 95 D N -0.328 119.904 120.400 -0.281 0.000 2.104 95 D HA -0.153 4.489 4.640 0.004 0.000 0.194 95 D C 1.857 178.035 176.300 -0.203 0.000 0.994 95 D CA 1.320 55.189 54.000 -0.219 0.000 0.830 95 D CB -0.426 40.417 40.800 0.072 0.000 0.959 95 D HN 0.030 nan 8.370 nan 0.000 0.452 96 S N -0.495 115.169 115.700 -0.061 0.000 2.419 96 S HA -0.057 4.416 4.470 0.004 0.000 0.233 96 S C 2.037 176.705 174.600 0.113 0.000 1.016 96 S CA 0.377 58.630 58.200 0.089 0.000 0.974 96 S CB -0.153 63.108 63.200 0.101 0.000 0.786 96 S HN 0.176 nan 8.310 nan 0.000 0.492 97 I N 0.033 120.576 120.570 -0.045 0.000 2.439 97 I HA -0.112 4.061 4.170 0.004 0.000 0.251 97 I C 1.718 177.811 176.117 -0.039 0.000 1.139 97 I CA 0.871 62.117 61.300 -0.089 0.000 1.438 97 I CB -0.255 37.610 38.000 -0.225 0.000 1.085 97 I HN 0.307 nan 8.210 nan 0.000 0.427 98 Y N -0.019 120.268 120.300 -0.022 0.000 2.200 98 Y HA -0.215 4.337 4.550 0.004 0.000 0.290 98 Y C 2.275 178.346 175.900 0.286 0.000 1.137 98 Y CA 0.729 58.871 58.100 0.071 0.000 1.163 98 Y CB -0.978 37.289 38.460 -0.321 0.000 0.988 98 Y HN 0.084 nan 8.280 nan 0.000 0.518 99 L N -0.156 121.309 121.223 0.403 0.000 2.012 99 L HA -0.201 4.141 4.340 0.004 0.000 0.210 99 L C 2.243 179.373 176.870 0.432 0.000 1.073 99 L CA 1.544 56.731 54.840 0.580 0.000 0.748 99 L CB -1.056 41.294 42.059 0.485 0.000 0.891 99 L HN 0.251 nan 8.230 nan 0.000 0.431 100 L N -0.220 121.169 121.223 0.278 0.000 2.191 100 L HA 0.020 4.362 4.340 0.004 0.000 0.212 100 L C 2.237 179.232 176.870 0.209 0.000 1.103 100 L CA 1.880 56.844 54.840 0.207 0.000 0.769 100 L CB -1.349 40.762 42.059 0.087 0.000 0.908 100 L HN 0.319 nan 8.230 nan 0.000 0.438 101 G N -1.708 107.209 108.800 0.195 0.000 2.471 101 G HA2 -0.267 3.696 3.960 0.004 0.000 0.219 101 G HA3 -0.267 3.696 3.960 0.004 0.000 0.219 101 G C 1.153 176.065 174.900 0.021 0.000 1.125 101 G CA 0.551 45.712 45.100 0.102 0.000 0.775 101 G HN 0.582 nan 8.290 nan 0.000 0.548 102 W N -0.430 120.965 121.300 0.159 0.000 2.942 102 W HA 0.240 4.903 4.660 0.004 0.000 0.263 102 W C 2.171 178.627 176.519 -0.105 0.000 1.296 102 W CA -0.435 56.772 57.345 -0.231 0.000 1.504 102 W CB 0.329 29.230 29.460 -0.933 0.000 1.096 102 W HN -0.042 nan 8.180 nan 0.000 0.639 103 V N -0.454 119.636 119.914 0.295 0.000 2.379 103 V HA -0.240 3.882 4.120 0.004 0.000 0.245 103 V C 1.862 178.122 176.094 0.277 0.000 1.044 103 V CA 1.285 63.772 62.300 0.312 0.000 1.036 103 V CB -0.855 31.147 31.823 0.300 0.000 0.664 103 V HN -0.029 nan 8.190 nan 0.000 0.453 104 V N -0.173 119.884 119.914 0.238 0.000 2.407 104 V HA -0.179 3.943 4.120 0.004 0.000 0.248 104 V C 2.608 178.784 176.094 0.137 0.000 1.055 104 V CA 1.670 64.074 62.300 0.174 0.000 1.049 104 V CB -0.509 31.372 31.823 0.097 0.000 0.662 104 V HN 0.542 nan 8.190 nan 0.000 0.455 105 E N 0.246 120.530 120.200 0.139 0.000 2.106 105 E HA -0.117 4.236 4.350 0.004 0.000 0.192 105 E C 2.292 179.025 176.600 0.223 0.000 0.984 105 E CA 1.402 57.909 56.400 0.178 0.000 0.806 105 E CB -0.376 29.454 29.700 0.216 0.000 0.750 105 E HN 0.584 nan 8.360 nan 0.000 0.458 106 A N 0.668 123.634 122.820 0.245 0.000 2.016 106 A HA -0.030 4.293 4.320 0.004 0.000 0.217 106 A C 2.249 179.937 177.584 0.172 0.000 1.162 106 A CA 0.500 52.680 52.037 0.238 0.000 0.662 106 A CB -0.388 18.785 19.000 0.290 0.000 0.812 106 A HN 0.138 nan 8.150 nan 0.000 0.450 107 I N -0.536 120.134 120.570 0.168 0.000 2.202 107 I HA -0.244 3.928 4.170 0.004 0.000 0.242 107 I C 2.777 178.917 176.117 0.038 0.000 1.091 107 I CA 1.495 62.857 61.300 0.105 0.000 1.368 107 I CB -0.284 37.797 38.000 0.136 0.000 1.058 107 I HN 0.445 nan 8.210 nan 0.000 0.410 108 Q N 1.908 121.771 119.800 0.104 0.000 2.020 108 Q HA -0.246 4.096 4.340 0.004 0.000 0.202 108 Q C 2.300 178.356 176.000 0.093 0.000 0.982 108 Q CA 2.371 58.257 55.803 0.138 0.000 0.838 108 Q CB -0.241 28.608 28.738 0.183 0.000 0.899 108 Q HN 0.489 nan 8.270 nan 0.000 0.423 109 A N 1.570 124.460 122.820 0.116 0.000 1.873 109 A HA -0.220 4.102 4.320 0.004 0.000 0.218 109 A C 2.237 179.868 177.584 0.077 0.000 1.193 109 A CA 2.197 54.299 52.037 0.109 0.000 0.629 109 A CB -1.049 18.029 19.000 0.129 0.000 0.826 109 A HN 0.553 nan 8.150 nan 0.000 0.447 110 L N -1.982 119.279 121.223 0.063 0.000 2.191 110 L HA 0.028 4.370 4.340 0.004 0.000 0.212 110 L C 2.080 178.953 176.870 0.006 0.000 1.103 110 L CA 1.637 56.507 54.840 0.051 0.000 0.769 110 L CB -0.622 41.470 42.059 0.054 0.000 0.908 110 L HN 0.285 nan 8.230 nan 0.000 0.438 111 I N -0.605 119.929 120.570 -0.061 0.000 2.439 111 I HA -0.170 4.002 4.170 0.004 0.000 0.251 111 I C 2.245 178.333 176.117 -0.048 0.000 1.139 111 I CA 1.013 62.227 61.300 -0.143 0.000 1.438 111 I CB -0.030 37.727 38.000 -0.406 0.000 1.085 111 I HN 0.294 nan 8.210 nan 0.000 0.427 112 L N 0.311 121.549 121.223 0.025 0.000 2.209 112 L HA -0.053 4.290 4.340 0.004 0.000 0.207 112 L C 2.466 179.410 176.870 0.124 0.000 1.094 112 L CA 0.704 55.596 54.840 0.086 0.000 0.790 112 L CB -0.347 41.784 42.059 0.121 0.000 0.932 112 L HN 0.257 nan 8.230 nan 0.000 0.447 113 I N -2.403 118.250 120.570 0.138 0.000 2.493 113 I HA -0.138 4.035 4.170 0.004 0.000 0.254 113 I C 2.497 178.710 176.117 0.159 0.000 1.160 113 I CA 1.359 62.782 61.300 0.206 0.000 1.445 113 I CB -0.541 37.593 38.000 0.222 0.000 1.086 113 I HN 0.047 nan 8.210 nan 0.000 0.433 114 A N 1.050 123.926 122.820 0.093 0.000 1.930 114 A HA -0.171 4.151 4.320 0.004 0.000 0.215 114 A C 1.952 179.545 177.584 0.015 0.000 1.176 114 A CA 1.709 53.775 52.037 0.048 0.000 0.632 114 A CB -0.700 18.313 19.000 0.021 0.000 0.819 114 A HN 0.546 nan 8.150 nan 0.000 0.445 115 D N -0.078 120.339 120.400 0.029 0.000 2.117 115 D HA -0.137 4.506 4.640 0.004 0.000 0.198 115 D C 1.167 177.486 176.300 0.031 0.000 0.982 115 D CA 1.372 55.389 54.000 0.029 0.000 0.828 115 D CB -0.070 40.761 40.800 0.053 0.000 0.967 115 D HN 0.306 nan 8.370 nan 0.000 0.464 116 D N -0.234 120.208 120.400 0.070 0.000 2.219 116 D HA -0.085 4.557 4.640 0.004 0.000 0.205 116 D C 2.166 178.389 176.300 -0.129 0.000 0.970 116 D CA 0.464 54.528 54.000 0.107 0.000 0.851 116 D CB -0.006 40.965 40.800 0.284 0.000 0.943 116 D HN 0.415 nan 8.370 nan 0.000 0.488 117 I N 0.497 120.869 120.570 -0.331 0.000 2.133 117 I HA -0.252 3.921 4.170 0.004 0.000 0.238 117 I C 2.471 178.398 176.117 -0.317 0.000 1.074 117 I CA 0.896 61.803 61.300 -0.655 0.000 1.342 117 I CB -0.282 37.478 38.000 -0.398 0.000 1.053 117 I HN -0.085 nan 8.210 nan 0.000 0.404 118 M N 0.229 119.742 119.600 -0.145 0.000 2.149 118 M HA -0.213 4.270 4.480 0.004 0.000 0.261 118 M C 0.932 177.211 176.300 -0.035 0.000 1.064 118 M CA 1.639 56.899 55.300 -0.068 0.000 1.102 118 M CB -0.452 32.127 32.600 -0.035 0.000 1.369 118 M HN 0.139 nan 8.290 nan 0.000 0.408 119 D N -0.120 120.268 120.400 -0.019 0.000 2.340 119 D HA 0.116 4.759 4.640 0.004 0.000 0.217 119 D C -0.022 176.314 176.300 0.060 0.000 1.081 119 D CA 0.221 54.242 54.000 0.034 0.000 0.842 119 D CB 0.149 40.984 40.800 0.058 0.000 0.934 119 D HN 0.093 nan 8.370 nan 0.000 0.511 120 S N 0.394 116.112 115.700 0.031 0.000 3.524 120 S HA -0.130 4.342 4.470 0.004 0.000 0.377 120 S C 0.833 175.561 174.600 0.213 0.000 0.949 120 S CA 0.423 58.699 58.200 0.126 0.000 1.264 120 S CB -1.351 61.919 63.200 0.115 0.000 0.918 120 S HN 0.512 nan 8.310 nan 0.000 0.517 121 G N 0.228 109.188 108.800 0.266 0.000 2.467 121 G HA2 0.439 4.402 3.960 0.004 0.000 0.257 121 G HA3 0.439 4.402 3.960 0.004 0.000 0.257 121 G C 0.703 175.747 174.900 0.240 0.000 1.227 121 G CA -0.535 44.719 45.100 0.257 0.000 0.835 121 G HN 0.270 nan 8.290 nan 0.000 0.556 122 K N 0.666 121.154 120.400 0.148 0.000 2.240 122 K HA 0.220 4.542 4.320 0.004 0.000 0.202 122 K C -0.136 176.330 176.600 -0.224 0.000 1.053 122 K CA 0.651 56.919 56.287 -0.031 0.000 0.973 122 K CB 0.330 32.889 32.500 0.099 0.000 0.924 122 K HN 0.459 nan 8.250 nan 0.000 0.477 123 F N 0.012 120.016 119.950 0.089 0.000 2.588 123 F HA 0.498 5.028 4.527 0.004 0.000 0.314 123 F C -0.206 175.653 175.800 0.099 0.000 1.069 123 F CA -1.032 57.020 58.000 0.086 0.000 0.931 123 F CB 2.279 41.312 39.000 0.054 0.000 1.260 123 F HN -0.276 nan 8.300 nan 0.000 0.465 124 R N 1.323 122.002 120.500 0.299 0.000 2.522 124 R HA 0.489 4.831 4.340 0.004 0.000 0.273 124 R C -0.567 175.818 176.300 0.142 0.000 1.133 124 R CA -0.631 55.590 56.100 0.200 0.000 0.969 124 R CB 1.096 31.513 30.300 0.196 0.000 1.235 124 R HN 0.795 nan 8.270 nan 0.000 0.433 125 R N 2.661 123.210 120.500 0.082 0.000 3.776 125 R HA -0.192 4.150 4.340 0.004 0.000 0.312 125 R C 0.616 176.921 176.300 0.009 0.000 1.181 125 R CA 1.023 57.135 56.100 0.019 0.000 0.836 125 R CB -1.597 28.698 30.300 -0.009 0.000 1.324 125 R HN 1.186 nan 8.270 nan 0.000 0.501 126 G N -1.977 106.851 108.800 0.047 0.000 2.184 126 G HA2 -0.252 3.710 3.960 0.004 0.000 0.264 126 G HA3 -0.252 3.710 3.960 0.004 0.000 0.264 126 G C 0.032 175.022 174.900 0.150 0.000 0.975 126 G CA 0.305 45.425 45.100 0.032 0.000 0.642 126 G HN 0.971 nan 8.290 nan 0.000 0.536 127 A N 0.272 123.228 122.820 0.227 0.000 2.386 127 A HA 0.885 5.207 4.320 0.004 0.000 0.311 127 A C -2.379 175.412 177.584 0.345 0.000 1.068 127 A CA -1.436 50.766 52.037 0.275 0.000 0.743 127 A CB 1.958 20.942 19.000 -0.027 0.000 1.258 127 A HN 0.105 nan 8.150 nan 0.000 0.429 128 P HA 0.037 nan 4.420 nan 0.000 0.266 128 P C -0.122 177.225 177.300 0.079 0.000 1.180 128 P CA 0.114 63.091 63.100 -0.206 0.000 0.765 128 P CB 0.064 31.625 31.700 -0.232 0.000 0.806 129 C N 3.016 122.283 119.300 -0.055 0.000 2.662 129 C HA 0.016 4.479 4.460 0.004 0.000 0.420 129 C C 2.219 177.274 174.990 0.110 0.000 1.314 129 C CA -0.440 58.661 59.018 0.138 0.000 1.963 129 C CB -1.016 26.830 27.740 0.178 0.000 2.686 129 C HN 0.751 nan 8.230 nan 0.000 0.609 130 W N 2.001 123.362 121.300 0.102 0.000 2.313 130 W HA -0.228 4.433 4.660 0.003 0.000 0.293 130 W C 1.937 178.482 176.519 0.043 0.000 1.216 130 W CA 2.237 59.582 57.345 0.001 0.000 1.223 130 W CB -0.286 29.225 29.460 0.085 0.000 1.138 130 W HN 1.033 nan 8.180 nan 0.000 0.535 131 Y N -0.961 119.393 120.300 0.091 0.000 2.509 131 Y HA 0.031 4.583 4.550 0.005 0.000 0.293 131 Y C 1.899 177.749 175.900 -0.084 0.000 1.133 131 Y CA 1.191 59.289 58.100 -0.002 0.000 1.283 131 Y CB -1.251 37.254 38.460 0.075 0.000 1.001 131 Y HN -0.119 nan 8.280 nan 0.000 0.555 132 I N 0.267 120.422 120.570 -0.691 0.000 2.494 132 I HA -0.132 4.040 4.170 0.004 0.000 0.250 132 I C 2.257 178.126 176.117 -0.414 0.000 1.112 132 I CA 0.938 61.862 61.300 -0.625 0.000 1.438 132 I CB -0.122 37.473 38.000 -0.675 0.000 1.111 132 I HN 0.239 nan 8.210 nan 0.000 0.431 133 V N -2.356 117.301 119.914 -0.429 0.000 2.591 133 V HA -0.124 3.998 4.120 0.004 0.000 0.249 133 V C 1.791 177.477 176.094 -0.679 0.000 1.053 133 V CA 1.552 63.554 62.300 -0.496 0.000 1.068 133 V CB -0.808 30.705 31.823 -0.516 0.000 0.689 133 V HN 0.443 nan 8.190 nan 0.000 0.462 134 H N 0.675 119.365 119.070 -0.633 0.000 2.893 134 H HA 0.482 5.040 4.556 0.004 0.000 0.270 134 H C 1.195 176.341 175.328 -0.303 0.000 1.095 134 H CA 0.718 56.428 56.048 -0.563 0.000 1.186 134 H CB 1.084 30.278 29.762 -0.946 0.000 1.562 134 H HN 0.644 nan 8.280 nan 0.000 0.536 135 G N 1.320 110.031 108.800 -0.147 0.000 2.690 135 G HA2 -0.249 3.713 3.960 0.004 0.000 0.686 135 G HA3 -0.249 3.713 3.960 0.004 0.000 0.686 135 G C 0.336 175.280 174.900 0.073 0.000 1.277 135 G CA 0.089 45.170 45.100 -0.032 0.000 0.799 135 G HN 0.357 nan 8.290 nan 0.000 0.613 136 Q N -0.193 119.682 119.800 0.125 0.000 2.123 136 Q HA -0.033 4.310 4.340 0.004 0.000 0.199 136 Q C 2.682 178.755 176.000 0.122 0.000 0.966 136 Q CA 1.996 57.896 55.803 0.161 0.000 0.845 136 Q CB -0.222 28.591 28.738 0.126 0.000 0.907 136 Q HN 0.657 nan 8.270 nan 0.000 0.439 137 S N 1.168 116.917 115.700 0.082 0.000 2.368 137 S HA -0.092 4.380 4.470 0.004 0.000 0.225 137 S C 1.555 176.213 174.600 0.096 0.000 1.030 137 S CA 1.222 59.462 58.200 0.067 0.000 0.999 137 S CB -0.220 62.999 63.200 0.031 0.000 0.844 137 S HN 0.453 nan 8.310 nan 0.000 0.459 138 N N 1.659 120.424 118.700 0.108 0.000 2.250 138 N HA 0.098 4.840 4.740 0.004 0.000 0.181 138 N C 1.833 177.526 175.510 0.305 0.000 1.017 138 N CA 1.070 54.218 53.050 0.164 0.000 0.866 138 N CB -0.512 38.057 38.487 0.137 0.000 0.985 138 N HN 0.396 nan 8.380 nan 0.000 0.429 139 A N 1.355 124.352 122.820 0.295 0.000 1.933 139 A HA -0.053 4.269 4.320 0.004 0.000 0.218 139 A C 2.289 180.098 177.584 0.375 0.000 1.175 139 A CA 0.848 53.156 52.037 0.452 0.000 0.628 139 A CB -0.597 18.657 19.000 0.423 0.000 0.814 139 A HN 0.187 nan 8.150 nan 0.000 0.444 140 I N -0.359 120.375 120.570 0.273 0.000 2.226 140 I HA -0.244 3.929 4.170 0.004 0.000 0.245 140 I C 2.405 178.726 176.117 0.339 0.000 1.100 140 I CA 1.687 63.144 61.300 0.263 0.000 1.374 140 I CB -0.394 37.710 38.000 0.174 0.000 1.057 140 I HN 0.405 nan 8.210 nan 0.000 0.413 141 N N 0.986 119.843 118.700 0.263 0.000 2.188 141 N HA -0.194 4.548 4.740 0.004 0.000 0.184 141 N C 1.379 177.151 175.510 0.436 0.000 1.018 141 N CA 1.428 54.630 53.050 0.254 0.000 0.858 141 N CB -0.043 38.543 38.487 0.165 0.000 0.989 141 N HN 0.174 nan 8.380 nan 0.000 0.426 142 D N -0.251 120.440 120.400 0.485 0.000 2.219 142 D HA -0.029 4.613 4.640 0.004 0.000 0.205 142 D C 1.814 178.384 176.300 0.450 0.000 0.970 142 D CA 0.485 54.827 54.000 0.569 0.000 0.851 142 D CB -0.090 41.085 40.800 0.626 0.000 0.943 142 D HN 0.408 nan 8.370 nan 0.000 0.488 143 I N -0.198 120.602 120.570 0.383 0.000 2.226 143 I HA -0.259 3.914 4.170 0.004 0.000 0.245 143 I C 1.951 178.202 176.117 0.223 0.000 1.100 143 I CA 0.840 62.295 61.300 0.258 0.000 1.374 143 I CB -0.228 37.896 38.000 0.206 0.000 1.057 143 I HN -0.085 nan 8.210 nan 0.000 0.413 144 F N -0.070 119.978 119.950 0.163 0.000 2.161 144 F HA -0.273 4.255 4.527 0.003 0.000 0.300 144 F C 2.293 178.160 175.800 0.112 0.000 1.089 144 F CA 1.661 59.737 58.000 0.125 0.000 1.282 144 F CB -0.424 38.650 39.000 0.124 0.000 1.010 144 F HN 0.020 nan 8.300 nan 0.000 0.485 145 F N 0.557 120.617 119.950 0.184 0.000 2.084 145 F HA -0.188 4.341 4.527 0.003 0.000 0.296 145 F C 1.999 177.792 175.800 -0.011 0.000 1.111 145 F CA 1.629 59.619 58.000 -0.016 0.000 1.224 145 F CB -0.689 38.180 39.000 -0.218 0.000 0.991 145 F HN -0.182 nan 8.300 nan 0.000 0.471 146 L N 0.284 121.542 121.223 0.058 0.000 2.042 146 L HA -0.251 4.091 4.340 0.004 0.000 0.210 146 L C 2.615 179.439 176.870 -0.076 0.000 1.076 146 L CA 1.595 56.410 54.840 -0.042 0.000 0.749 146 L CB -0.747 41.391 42.059 0.131 0.000 0.893 146 L HN 0.122 nan 8.230 nan 0.000 0.432 147 K N -0.517 119.870 120.400 -0.021 0.000 2.002 147 K HA -0.175 4.147 4.320 0.004 0.000 0.209 147 K C 2.138 178.722 176.600 -0.028 0.000 1.048 147 K CA 1.381 57.672 56.287 0.008 0.000 0.930 147 K CB -0.040 32.430 32.500 -0.049 0.000 0.714 147 K HN 0.185 nan 8.250 nan 0.000 0.438 148 M N 0.432 119.977 119.600 -0.092 0.000 2.319 148 M HA -0.097 4.385 4.480 0.004 0.000 0.265 148 M C 2.170 178.358 176.300 -0.186 0.000 1.068 148 M CA 0.915 56.147 55.300 -0.115 0.000 1.118 148 M CB -0.957 31.591 32.600 -0.087 0.000 1.395 148 M HN 0.117 nan 8.290 nan 0.000 0.435 149 L N 0.351 121.385 121.223 -0.316 0.000 1.976 149 L HA -0.123 4.220 4.340 0.004 0.000 0.209 149 L C 2.453 179.253 176.870 -0.117 0.000 1.071 149 L CA 1.824 56.468 54.840 -0.326 0.000 0.746 149 L CB -0.924 40.797 42.059 -0.564 0.000 0.890 149 L HN 0.192 nan 8.230 nan 0.000 0.432 150 S N -0.226 115.449 115.700 -0.042 0.000 2.380 150 S HA -0.278 4.195 4.470 0.004 0.000 0.229 150 S C 1.948 176.523 174.600 -0.041 0.000 1.050 150 S CA 2.137 60.369 58.200 0.053 0.000 1.100 150 S CB -0.756 62.550 63.200 0.177 0.000 0.984 150 S HN 0.456 nan 8.310 nan 0.000 0.434 151 L N 0.907 122.066 121.223 -0.106 0.000 2.043 151 L HA -0.164 4.179 4.340 0.004 0.000 0.212 151 L C 2.607 179.432 176.870 -0.075 0.000 1.075 151 L CA 1.258 55.994 54.840 -0.174 0.000 0.752 151 L CB -0.496 41.482 42.059 -0.136 0.000 0.891 151 L HN 0.259 nan 8.230 nan 0.000 0.432 152 S N -0.598 115.066 115.700 -0.060 0.000 2.371 152 S HA -0.080 4.392 4.470 0.004 0.000 0.224 152 S C 1.804 176.441 174.600 0.062 0.000 1.029 152 S CA 0.840 59.032 58.200 -0.012 0.000 0.978 152 S CB -0.131 63.029 63.200 -0.067 0.000 0.833 152 S HN 0.140 nan 8.310 nan 0.000 0.466 153 L N 1.475 122.721 121.223 0.038 0.000 2.093 153 L HA -0.011 4.331 4.340 0.004 0.000 0.208 153 L C 1.983 178.899 176.870 0.078 0.000 1.085 153 L CA 1.095 55.983 54.840 0.080 0.000 0.755 153 L CB -0.811 41.321 42.059 0.121 0.000 0.904 153 L HN 0.254 nan 8.230 nan 0.000 0.435 154 I N -1.048 119.541 120.570 0.031 0.000 2.113 154 I HA -0.325 3.848 4.170 0.004 0.000 0.238 154 I C 2.485 178.610 176.117 0.014 0.000 1.070 154 I CA 1.432 62.716 61.300 -0.026 0.000 1.332 154 I CB -1.289 36.624 38.000 -0.145 0.000 1.044 154 I HN 0.202 nan 8.210 nan 0.000 0.402 155 F N 2.043 121.939 119.950 -0.089 0.000 2.184 155 F HA -0.234 4.296 4.527 0.005 0.000 0.301 155 F C 1.880 177.663 175.800 -0.028 0.000 1.076 155 F CA 1.538 59.499 58.000 -0.064 0.000 1.295 155 F CB -0.060 38.901 39.000 -0.066 0.000 1.026 155 F HN 0.123 nan 8.300 nan 0.000 0.494 156 E N 0.666 120.916 120.200 0.084 0.000 2.311 156 E HA 0.144 4.496 4.350 0.004 0.000 0.198 156 E C 1.059 177.661 176.600 0.002 0.000 1.115 156 E CA 0.199 56.611 56.400 0.020 0.000 1.140 156 E CB -0.335 29.423 29.700 0.097 0.000 1.204 156 E HN 0.498 nan 8.360 nan 0.000 0.446 157 L N -0.532 120.680 121.223 -0.017 0.000 2.728 157 L HA 0.145 4.488 4.340 0.004 0.000 0.238 157 L C 1.649 178.550 176.870 0.052 0.000 1.143 157 L CA 0.005 54.892 54.840 0.077 0.000 0.937 157 L CB 0.298 42.457 42.059 0.167 0.000 1.225 157 L HN -0.029 nan 8.230 nan 0.000 0.507 158 S N -0.066 115.578 115.700 -0.094 0.000 2.382 158 S HA -0.136 4.336 4.470 0.004 0.000 0.228 158 S C 2.078 176.624 174.600 -0.090 0.000 1.027 158 S CA 1.459 59.585 58.200 -0.123 0.000 0.991 158 S CB 0.050 63.087 63.200 -0.271 0.000 0.823 158 S HN 0.380 nan 8.310 nan 0.000 0.469 159 S N 0.697 116.339 115.700 -0.097 0.000 2.481 159 S HA 0.019 4.491 4.470 0.004 0.000 0.231 159 S C 1.680 176.196 174.600 -0.140 0.000 0.996 159 S CA 0.565 58.706 58.200 -0.097 0.000 0.942 159 S CB -0.055 63.099 63.200 -0.076 0.000 0.768 159 S HN 0.337 nan 8.310 nan 0.000 0.520 160 V N -0.425 119.367 119.914 -0.204 0.000 2.521 160 V HA 0.167 4.290 4.120 0.004 0.000 0.239 160 V C 1.239 176.997 176.094 -0.559 0.000 1.053 160 V CA 1.074 63.098 62.300 -0.460 0.000 1.073 160 V CB -0.525 30.871 31.823 -0.711 0.000 0.746 160 V HN 0.449 nan 8.190 nan 0.000 0.476 161 F N 0.646 120.553 119.950 -0.072 0.000 2.721 161 F HA 0.629 5.158 4.527 0.004 0.000 0.301 161 F C 1.403 177.160 175.800 -0.071 0.000 1.096 161 F CA 0.474 58.432 58.000 -0.070 0.000 1.308 161 F CB -0.119 38.834 39.000 -0.078 0.000 1.086 161 F HN 0.311 nan 8.300 nan 0.000 0.587 162 G N 1.012 109.844 108.800 0.054 0.000 2.760 162 G HA2 -0.291 3.671 3.960 0.004 0.000 0.246 162 G HA3 -0.291 3.671 3.960 0.004 0.000 0.246 162 G C 0.351 175.244 174.900 -0.011 0.000 1.359 162 G CA -0.136 44.963 45.100 -0.001 0.000 0.861 162 G HN 0.108 nan 8.290 nan 0.000 0.541 163 N N 0.215 118.893 118.700 -0.037 0.000 2.039 163 N HA -0.068 4.674 4.740 0.004 0.000 0.193 163 N C 1.809 177.298 175.510 -0.035 0.000 1.044 163 N CA 1.943 54.961 53.050 -0.053 0.000 0.847 163 N CB -0.699 37.761 38.487 -0.045 0.000 1.030 163 N HN 0.672 nan 8.380 nan 0.000 0.422 164 D N 0.284 120.674 120.400 -0.016 0.000 2.126 164 D HA -0.146 4.496 4.640 0.004 0.000 0.190 164 D C 1.864 178.150 176.300 -0.022 0.000 1.001 164 D CA 1.087 55.080 54.000 -0.012 0.000 0.841 164 D CB -0.178 40.621 40.800 -0.001 0.000 0.949 164 D HN 0.112 nan 8.370 nan 0.000 0.446 165 I N 0.035 120.595 120.570 -0.017 0.000 2.099 165 I HA -0.226 3.946 4.170 0.004 0.000 0.239 165 I C 2.458 178.503 176.117 -0.121 0.000 1.066 165 I CA 0.808 62.068 61.300 -0.067 0.000 1.324 165 I CB -0.908 37.066 38.000 -0.042 0.000 1.037 165 I HN -0.024 nan 8.210 nan 0.000 0.401 166 V N 0.140 119.997 119.914 -0.095 0.000 2.282 166 V HA -0.385 3.737 4.120 0.004 0.000 0.249 166 V C 2.547 178.575 176.094 -0.111 0.000 1.057 166 V CA 2.387 64.609 62.300 -0.130 0.000 1.032 166 V CB -0.647 31.102 31.823 -0.123 0.000 0.645 166 V HN 0.485 nan 8.190 nan 0.000 0.447 167 M N -0.259 119.299 119.600 -0.069 0.000 2.073 167 M HA -0.281 4.201 4.480 0.004 0.000 0.258 167 M C 2.261 178.546 176.300 -0.024 0.000 1.070 167 M CA 2.080 57.358 55.300 -0.035 0.000 1.103 167 M CB -0.244 32.344 32.600 -0.020 0.000 1.321 167 M HN 0.217 nan 8.290 nan 0.000 0.405 168 K N -0.114 120.269 120.400 -0.028 0.000 2.283 168 K HA -0.047 4.275 4.320 0.004 0.000 0.202 168 K C 1.735 178.340 176.600 0.008 0.000 1.048 168 K CA 1.073 57.362 56.287 0.003 0.000 0.948 168 K CB -0.138 32.367 32.500 0.009 0.000 0.742 168 K HN 0.452 nan 8.250 nan 0.000 0.458 169 I N 0.535 121.049 120.570 -0.094 0.000 2.500 169 I HA -0.207 3.965 4.170 0.004 0.000 0.252 169 I C 2.450 178.512 176.117 -0.092 0.000 1.142 169 I CA 0.972 62.131 61.300 -0.235 0.000 1.451 169 I CB 0.083 37.768 38.000 -0.526 0.000 1.093 169 I HN 0.205 nan 8.210 nan 0.000 0.430 170 Q N 0.719 120.491 119.800 -0.046 0.000 2.245 170 Q HA -0.164 4.179 4.340 0.004 0.000 0.201 170 Q C 2.136 178.225 176.000 0.148 0.000 0.955 170 Q CA 1.105 56.929 55.803 0.035 0.000 0.870 170 Q CB 0.226 28.954 28.738 -0.017 0.000 0.945 170 Q HN 0.253 nan 8.270 nan 0.000 0.461 171 K N 0.057 120.520 120.400 0.106 0.000 2.103 171 K HA -0.080 4.243 4.320 0.004 0.000 0.204 171 K C 1.827 178.500 176.600 0.122 0.000 1.052 171 K CA 0.913 57.255 56.287 0.092 0.000 0.945 171 K CB 0.046 32.575 32.500 0.050 0.000 0.722 171 K HN 0.240 nan 8.250 nan 0.000 0.443 172 I N 0.049 120.744 120.570 0.208 0.000 2.202 172 I HA -0.303 3.869 4.170 0.004 0.000 0.242 172 I C 2.216 178.485 176.117 0.254 0.000 1.091 172 I CA 1.179 62.618 61.300 0.232 0.000 1.368 172 I CB -0.309 37.971 38.000 0.466 0.000 1.058 172 I HN 0.211 nan 8.210 nan 0.000 0.410 173 Y N 2.177 122.677 120.300 0.333 0.000 2.128 173 Y HA -0.330 4.222 4.550 0.004 0.000 0.284 173 Y C 2.407 178.376 175.900 0.114 0.000 1.154 173 Y CA 1.903 60.166 58.100 0.271 0.000 1.149 173 Y CB -0.223 38.457 38.460 0.367 0.000 0.976 173 Y HN 0.194 nan 8.280 nan 0.000 0.505 174 N N 0.418 119.279 118.700 0.270 0.000 2.142 174 N HA -0.185 4.557 4.740 0.004 0.000 0.186 174 N C 1.852 177.395 175.510 0.054 0.000 1.023 174 N CA 1.599 54.736 53.050 0.145 0.000 0.852 174 N CB -0.466 38.096 38.487 0.125 0.000 0.998 174 N HN 0.643 nan 8.380 nan 0.000 0.424 175 E N 0.418 120.604 120.200 -0.023 0.000 2.107 175 E HA -0.036 4.317 4.350 0.004 0.000 0.191 175 E C 1.525 177.970 176.600 -0.259 0.000 0.982 175 E CA 0.787 57.088 56.400 -0.164 0.000 0.809 175 E CB 0.169 29.681 29.700 -0.313 0.000 0.756 175 E HN 0.119 nan 8.360 nan 0.000 0.459 176 S N 0.577 116.163 115.700 -0.190 0.000 2.338 176 S HA -0.097 4.376 4.470 0.004 0.000 0.218 176 S C 1.952 176.520 174.600 -0.054 0.000 1.032 176 S CA 1.263 59.363 58.200 -0.166 0.000 0.999 176 S CB -0.177 62.924 63.200 -0.165 0.000 0.905 176 S HN 0.317 nan 8.310 nan 0.000 0.439 177 I N 0.285 120.789 120.570 -0.110 0.000 2.439 177 I HA -0.091 4.082 4.170 0.004 0.000 0.251 177 I C 2.078 178.216 176.117 0.034 0.000 1.139 177 I CA 0.786 62.016 61.300 -0.116 0.000 1.438 177 I CB -0.374 37.461 38.000 -0.276 0.000 1.085 177 I HN 0.175 nan 8.210 nan 0.000 0.427 178 F N 1.791 121.742 119.950 0.003 0.000 2.126 178 F HA -0.264 4.264 4.527 0.002 0.000 0.299 178 F C 2.095 178.017 175.800 0.204 0.000 1.096 178 F CA 1.721 59.783 58.000 0.104 0.000 1.255 178 F CB -0.319 38.783 39.000 0.171 0.000 0.997 178 F HN -0.088 nan 8.300 nan 0.000 0.479 179 F N 0.183 120.107 119.950 -0.043 0.000 2.206 179 F HA -0.088 4.441 4.527 0.004 0.000 0.298 179 F C 2.567 178.293 175.800 -0.124 0.000 1.090 179 F CA 1.558 59.492 58.000 -0.110 0.000 1.323 179 F CB -1.475 37.499 39.000 -0.044 0.000 1.028 179 F HN -0.136 nan 8.300 nan 0.000 0.492 180 T N -0.453 114.157 114.554 0.093 0.000 2.777 180 T HA -0.120 4.232 4.350 0.004 0.000 0.266 180 T C 2.365 177.027 174.700 -0.064 0.000 1.040 180 T CA 1.282 63.392 62.100 0.016 0.000 1.141 180 T CB -0.626 68.206 68.868 -0.060 0.000 0.868 180 T HN 0.016 nan 8.240 nan 0.000 0.444 181 V N 1.634 121.478 119.914 -0.117 0.000 2.261 181 V HA -0.136 3.986 4.120 0.004 0.000 0.246 181 V C 2.492 178.490 176.094 -0.160 0.000 1.047 181 V CA 1.586 63.798 62.300 -0.146 0.000 1.015 181 V CB -0.677 31.037 31.823 -0.182 0.000 0.642 181 V HN 0.437 nan 8.190 nan 0.000 0.446 182 L N 0.275 121.333 121.223 -0.276 0.000 2.083 182 L HA -0.080 4.262 4.340 0.004 0.000 0.209 182 L C 2.619 179.425 176.870 -0.106 0.000 1.083 182 L CA 1.643 56.335 54.840 -0.246 0.000 0.752 182 L CB -1.150 40.650 42.059 -0.432 0.000 0.899 182 L HN 0.467 nan 8.230 nan 0.000 0.433 183 G N -1.075 107.668 108.800 -0.096 0.000 2.418 183 G HA2 -0.224 3.739 3.960 0.004 0.000 0.217 183 G HA3 -0.224 3.739 3.960 0.004 0.000 0.217 183 G C 1.566 176.448 174.900 -0.031 0.000 1.158 183 G CA 0.205 45.278 45.100 -0.045 0.000 0.771 183 G HN 0.255 nan 8.290 nan 0.000 0.545 184 Q N -0.283 119.501 119.800 -0.026 0.000 2.167 184 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 184 Q C 2.136 178.127 176.000 -0.014 0.000 0.970 184 Q CA 0.867 56.657 55.803 -0.021 0.000 0.855 184 Q CB -0.501 28.220 28.738 -0.028 0.000 0.911 184 Q HN 0.743 nan 8.270 nan 0.000 0.438 185 H N 0.487 119.495 119.070 -0.105 0.000 2.387 185 H HA -0.057 4.501 4.556 0.004 0.000 0.299 185 H C 1.929 177.195 175.328 -0.103 0.000 1.090 185 H CA 0.980 56.965 56.048 -0.105 0.000 1.332 185 H CB 0.205 29.896 29.762 -0.118 0.000 1.386 185 H HN 0.174 nan 8.280 nan 0.000 0.516 186 L N 0.152 121.287 121.223 -0.147 0.000 2.217 186 L HA -0.119 4.223 4.340 0.004 0.000 0.211 186 L C 2.191 178.957 176.870 -0.172 0.000 1.107 186 L CA 1.148 55.880 54.840 -0.180 0.000 0.783 186 L CB -0.232 41.774 42.059 -0.089 0.000 0.919 186 L HN 0.244 nan 8.230 nan 0.000 0.442 187 D N 0.017 120.336 120.400 -0.134 0.000 2.224 187 D HA -0.121 4.522 4.640 0.004 0.000 0.205 187 D C 2.196 178.379 176.300 -0.195 0.000 0.965 187 D CA 0.924 54.858 54.000 -0.109 0.000 0.852 187 D CB 0.233 41.002 40.800 -0.052 0.000 0.947 187 D HN 0.196 nan 8.370 nan 0.000 0.494 188 L N -0.403 120.667 121.223 -0.256 0.000 2.202 188 L HA 0.139 4.481 4.340 0.004 0.000 0.205 188 L C 0.695 177.237 176.870 -0.546 0.000 1.083 188 L CA 0.142 54.775 54.840 -0.345 0.000 0.790 188 L CB -0.047 41.885 42.059 -0.212 0.000 0.942 188 L HN -0.162 nan 8.230 nan 0.000 0.452 189 S N 0.245 115.662 115.700 -0.471 0.000 2.466 189 S HA 0.118 4.590 4.470 0.004 0.000 0.286 189 S C -0.575 173.845 174.600 -0.299 0.000 1.221 189 S CA -0.252 57.718 58.200 -0.382 0.000 1.091 189 S CB -0.387 62.580 63.200 -0.387 0.000 0.956 189 S HN 0.015 nan 8.310 nan 0.000 0.501 190 Y N 1.683 121.931 120.300 -0.087 0.000 2.425 190 Y HA 0.398 4.950 4.550 0.003 0.000 0.331 190 Y C 1.165 177.047 175.900 -0.030 0.000 1.157 190 Y CA -0.097 57.971 58.100 -0.052 0.000 1.372 190 Y CB 0.010 38.348 38.460 -0.204 0.000 1.253 190 Y HN 0.663 nan 8.280 nan 0.000 0.536 191 F N 0.844 120.906 119.950 0.186 0.000 2.291 191 F HA 0.402 4.932 4.527 0.004 0.000 0.305 191 F C 0.182 176.044 175.800 0.104 0.000 1.171 191 F CA -0.972 57.086 58.000 0.096 0.000 1.090 191 F CB 0.304 39.328 39.000 0.040 0.000 1.436 191 F HN 0.502 nan 8.300 nan 0.000 0.509 192 D N 0.671 121.093 120.400 0.037 0.000 2.454 192 D HA 0.496 5.138 4.640 0.004 0.000 0.225 192 D C 1.138 177.426 176.300 -0.021 0.000 1.081 192 D CA 0.452 54.469 54.000 0.028 0.000 0.864 192 D CB 0.758 41.566 40.800 0.014 0.000 1.040 192 D HN 0.795 nan 8.370 nan 0.000 0.517 193 L N 3.067 124.286 121.223 -0.007 0.000 2.079 193 L HA -0.081 4.261 4.340 0.004 0.000 0.210 193 L C 2.549 179.398 176.870 -0.036 0.000 1.081 193 L CA 2.541 57.280 54.840 -0.168 0.000 0.752 193 L CB -1.920 40.085 42.059 -0.090 0.000 0.896 193 L HN 0.630 nan 8.230 nan 0.000 0.433 194 S N 0.076 115.816 115.700 0.068 0.000 2.382 194 S HA 0.087 4.559 4.470 0.004 0.000 0.228 194 S C 1.850 176.503 174.600 0.088 0.000 1.027 194 S CA 1.587 59.853 58.200 0.111 0.000 0.991 194 S CB -0.607 62.639 63.200 0.076 0.000 0.823 194 S HN 1.125 nan 8.310 nan 0.000 0.469 195 K N 1.048 121.470 120.400 0.036 0.000 2.333 195 K HA 0.767 5.089 4.320 0.004 0.000 0.241 195 K C 0.208 176.804 176.600 -0.006 0.000 1.193 195 K CA 0.100 56.401 56.287 0.023 0.000 1.142 195 K CB -0.512 31.996 32.500 0.013 0.000 1.731 195 K HN 0.750 nan 8.250 nan 0.000 0.344 196 A N 0.675 123.507 122.820 0.020 0.000 3.012 196 A HA 0.258 4.580 4.320 0.004 0.000 0.295 196 A C 1.060 178.664 177.584 0.034 0.000 1.338 196 A CA 0.002 52.024 52.037 -0.025 0.000 0.981 196 A CB -0.106 18.866 19.000 -0.047 0.000 1.091 196 A HN 0.610 nan 8.150 nan 0.000 0.602 197 D N 0.586 121.001 120.400 0.026 0.000 2.149 197 D HA 0.014 4.657 4.640 0.004 0.000 0.201 197 D C 1.466 177.781 176.300 0.025 0.000 0.972 197 D CA 1.909 55.927 54.000 0.030 0.000 0.835 197 D CB 0.369 41.184 40.800 0.025 0.000 0.966 197 D HN 0.457 nan 8.370 nan 0.000 0.476 198 K N -0.532 119.877 120.400 0.015 0.000 2.761 198 K HA 0.245 4.567 4.320 0.004 0.000 0.196 198 K C 0.967 177.574 176.600 0.012 0.000 1.134 198 K CA -0.189 56.115 56.287 0.029 0.000 1.082 198 K CB -0.817 31.707 32.500 0.040 0.000 0.768 198 K HN 0.017 nan 8.250 nan 0.000 0.475 199 I N 1.605 122.153 120.570 -0.037 0.000 2.657 199 I HA -0.207 3.965 4.170 0.004 0.000 0.261 199 I C 2.443 178.514 176.117 -0.077 0.000 1.212 199 I CA 2.138 63.387 61.300 -0.084 0.000 1.453 199 I CB 0.139 38.024 38.000 -0.193 0.000 1.092 199 I HN 0.530 nan 8.210 nan 0.000 0.452 200 S N -0.808 114.866 115.700 -0.043 0.000 2.395 200 S HA -0.185 4.288 4.470 0.004 0.000 0.225 200 S C 2.034 176.719 174.600 0.140 0.000 1.027 200 S CA 0.919 59.102 58.200 -0.029 0.000 0.965 200 S CB -0.586 62.652 63.200 0.063 0.000 0.812 200 S HN 0.613 nan 8.310 nan 0.000 0.482 201 E N 1.334 121.640 120.200 0.176 0.000 2.204 201 E HA -0.133 4.219 4.350 0.004 0.000 0.195 201 E C 2.292 178.984 176.600 0.154 0.000 0.990 201 E CA 0.773 57.303 56.400 0.217 0.000 0.821 201 E CB -0.108 29.673 29.700 0.136 0.000 0.750 201 E HN 0.590 nan 8.360 nan 0.000 0.477 202 R N -1.011 119.535 120.500 0.077 0.000 2.153 202 R HA -0.117 4.225 4.340 0.004 0.000 0.218 202 R C 2.011 178.327 176.300 0.026 0.000 1.072 202 R CA 0.917 57.040 56.100 0.039 0.000 0.990 202 R CB -0.168 30.136 30.300 0.007 0.000 0.889 202 R HN 0.275 nan 8.270 nan 0.000 0.452 203 Y N 0.312 120.518 120.300 -0.156 0.000 2.092 203 Y HA -0.194 4.358 4.550 0.004 0.000 0.282 203 Y C 1.534 177.324 175.900 -0.183 0.000 1.126 203 Y CA 1.693 59.628 58.100 -0.275 0.000 1.111 203 Y CB -0.599 37.518 38.460 -0.570 0.000 0.987 203 Y HN -0.074 nan 8.280 nan 0.000 0.489 204 F N 0.064 120.014 119.950 -0.000 0.000 2.171 204 F HA -0.201 4.328 4.527 0.004 0.000 0.300 204 F C 2.652 178.458 175.800 0.009 0.000 1.090 204 F CA 1.609 59.589 58.000 -0.034 0.000 1.293 204 F CB -1.216 37.893 39.000 0.182 0.000 1.013 204 F HN -0.014 nan 8.300 nan 0.000 0.486 205 S N 0.244 116.068 115.700 0.207 0.000 2.348 205 S HA -0.255 4.217 4.470 0.004 0.000 0.221 205 S C 2.147 176.780 174.600 0.055 0.000 1.033 205 S CA 1.433 59.722 58.200 0.149 0.000 1.010 205 S CB -0.543 62.717 63.200 0.101 0.000 0.891 205 S HN 0.388 nan 8.310 nan 0.000 0.442 206 M N 1.424 121.009 119.600 -0.024 0.000 2.073 206 M HA -0.160 4.323 4.480 0.004 0.000 0.258 206 M C 2.019 178.273 176.300 -0.075 0.000 1.070 206 M CA 1.723 56.983 55.300 -0.066 0.000 1.103 206 M CB -0.479 32.062 32.600 -0.098 0.000 1.321 206 M HN 0.185 nan 8.290 nan 0.000 0.405 207 V N 0.825 120.633 119.914 -0.177 0.000 2.332 207 V HA -0.315 3.808 4.120 0.004 0.000 0.248 207 V C 2.300 178.399 176.094 0.008 0.000 1.055 207 V CA 2.466 64.677 62.300 -0.148 0.000 1.038 207 V CB -1.056 30.576 31.823 -0.319 0.000 0.651 207 V HN 0.640 nan 8.190 nan 0.000 0.450 208 E N -0.604 119.640 120.200 0.073 0.000 2.118 208 E HA -0.254 4.099 4.350 0.004 0.000 0.195 208 E C 2.255 178.946 176.600 0.153 0.000 0.992 208 E CA 1.537 58.047 56.400 0.184 0.000 0.804 208 E CB -0.066 29.886 29.700 0.419 0.000 0.741 208 E HN 0.403 nan 8.360 nan 0.000 0.458 209 M N 1.294 120.954 119.600 0.101 0.000 2.073 209 M HA -0.116 4.367 4.480 0.004 0.000 0.259 209 M C 2.488 178.851 176.300 0.105 0.000 1.079 209 M CA 2.085 57.434 55.300 0.080 0.000 1.131 209 M CB -1.109 31.473 32.600 -0.031 0.000 1.316 209 M HN 0.161 nan 8.290 nan 0.000 0.415 210 K N -1.321 119.125 120.400 0.076 0.000 2.103 210 K HA -0.030 4.292 4.320 0.004 0.000 0.204 210 K C 1.565 178.302 176.600 0.229 0.000 1.052 210 K CA 1.744 58.096 56.287 0.107 0.000 0.945 210 K CB -0.201 32.335 32.500 0.060 0.000 0.722 210 K HN 0.179 nan 8.250 nan 0.000 0.443 211 T N -0.033 114.627 114.554 0.177 0.000 3.111 211 T HA 0.069 4.421 4.350 0.004 0.000 0.236 211 T C 1.995 176.718 174.700 0.038 0.000 0.984 211 T CA 0.565 62.753 62.100 0.147 0.000 1.195 211 T CB -0.081 68.871 68.868 0.140 0.000 0.929 211 T HN 0.154 nan 8.240 nan 0.000 0.431 212 S N 1.408 117.196 115.700 0.147 0.000 2.392 212 S HA -0.152 4.321 4.470 0.004 0.000 0.232 212 S C 2.070 176.883 174.600 0.355 0.000 1.041 212 S CA 1.445 59.822 58.200 0.295 0.000 1.026 212 S CB -0.171 63.214 63.200 0.309 0.000 0.845 212 S HN 0.274 nan 8.310 nan 0.000 0.465 213 R N 0.183 120.777 120.500 0.158 0.000 2.070 213 R HA -0.105 4.238 4.340 0.004 0.000 0.227 213 R C 2.406 178.759 176.300 0.088 0.000 1.147 213 R CA 1.938 58.064 56.100 0.043 0.000 0.924 213 R CB -0.659 29.591 30.300 -0.084 0.000 0.827 213 R HN 0.655 nan 8.270 nan 0.000 0.431 214 Y N -0.461 119.807 120.300 -0.053 0.000 2.293 214 Y HA -0.035 4.518 4.550 0.005 0.000 0.291 214 Y C 1.862 177.642 175.900 -0.199 0.000 1.137 214 Y CA 1.501 59.517 58.100 -0.140 0.000 1.202 214 Y CB -0.903 37.469 38.460 -0.146 0.000 0.990 214 Y HN -0.047 nan 8.280 nan 0.000 0.537 215 T N 0.399 114.369 114.554 -0.975 0.000 2.737 215 T HA -0.045 4.308 4.350 0.004 0.000 0.265 215 T C 1.036 175.143 174.700 -0.989 0.000 1.038 215 T CA 1.946 63.325 62.100 -1.203 0.000 1.144 215 T CB -0.346 67.645 68.868 -1.461 0.000 0.866 215 T HN 0.372 nan 8.240 nan 0.000 0.434 216 F N -1.365 118.479 119.950 -0.176 0.000 2.536 216 F HA 0.356 4.886 4.527 0.004 0.000 0.278 216 F C 1.953 177.766 175.800 0.021 0.000 0.945 216 F CA -0.612 57.337 58.000 -0.085 0.000 1.244 216 F CB -0.723 38.242 39.000 -0.059 0.000 1.118 216 F HN 0.028 nan 8.300 nan 0.000 0.725 217 Y N 0.061 120.467 120.300 0.176 0.000 2.114 217 Y HA -0.345 4.208 4.550 0.005 0.000 0.282 217 Y C 2.747 178.709 175.900 0.105 0.000 1.165 217 Y CA 2.005 60.213 58.100 0.180 0.000 1.148 217 Y CB -0.444 38.028 38.460 0.019 0.000 0.972 217 Y HN 0.039 nan 8.280 nan 0.000 0.504 218 M N 0.020 119.655 119.600 0.058 0.000 2.059 218 M HA -0.139 4.343 4.480 0.004 0.000 0.259 218 M C -0.973 175.098 176.300 -0.381 0.000 1.072 218 M CA 1.935 57.068 55.300 -0.278 0.000 1.117 218 M CB -1.102 31.255 32.600 -0.404 0.000 1.320 218 M HN 0.017 nan 8.290 nan 0.000 0.408 219 P HA -0.107 nan 4.420 nan 0.000 0.216 219 P C 1.683 178.980 177.300 -0.006 0.000 1.153 219 P CA 1.251 64.263 63.100 -0.147 0.000 0.848 219 P CB -0.162 31.444 31.700 -0.156 0.000 0.787 220 V N -1.004 118.926 119.914 0.027 0.000 2.233 220 V HA -0.248 3.874 4.120 0.004 0.000 0.247 220 V C 2.242 178.378 176.094 0.071 0.000 1.050 220 V CA 1.902 64.217 62.300 0.026 0.000 1.010 220 V CB -1.481 30.369 31.823 0.044 0.000 0.637 220 V HN -0.026 nan 8.190 nan 0.000 0.444 221 F N -1.202 118.796 119.950 0.080 0.000 2.269 221 F HA -0.155 4.375 4.527 0.005 0.000 0.301 221 F C 2.170 178.112 175.800 0.237 0.000 1.082 221 F CA 1.398 59.482 58.000 0.141 0.000 1.360 221 F CB -0.407 38.682 39.000 0.149 0.000 1.041 221 F HN 0.090 nan 8.300 nan 0.000 0.512 222 F N 0.154 120.190 119.950 0.144 0.000 2.171 222 F HA -0.068 4.461 4.527 0.004 0.000 0.300 222 F C 2.510 178.277 175.800 -0.055 0.000 1.090 222 F CA 1.043 59.063 58.000 0.033 0.000 1.293 222 F CB -1.540 37.476 39.000 0.027 0.000 1.013 222 F HN -0.071 nan 8.300 nan 0.000 0.486 223 G N -0.254 108.627 108.800 0.134 0.000 2.394 223 G HA2 -0.153 3.810 3.960 0.004 0.000 0.215 223 G HA3 -0.153 3.810 3.960 0.004 0.000 0.215 223 G C 1.871 176.750 174.900 -0.035 0.000 1.165 223 G CA 0.399 45.500 45.100 0.003 0.000 0.784 223 G HN 0.312 nan 8.290 nan 0.000 0.535 224 L N 0.742 121.939 121.223 -0.043 0.000 2.127 224 L HA -0.110 4.232 4.340 0.004 0.000 0.211 224 L C 3.150 179.988 176.870 -0.052 0.000 1.089 224 L CA 1.521 56.313 54.840 -0.081 0.000 0.757 224 L CB -0.606 41.329 42.059 -0.207 0.000 0.899 224 L HN 0.195 nan 8.230 nan 0.000 0.434 225 T N 0.043 114.580 114.554 -0.029 0.000 2.698 225 T HA -0.116 4.236 4.350 0.004 0.000 0.260 225 T C 1.951 176.574 174.700 -0.128 0.000 1.044 225 T CA 1.078 63.144 62.100 -0.056 0.000 1.149 225 T CB -0.342 68.489 68.868 -0.062 0.000 0.864 225 T HN 0.164 nan 8.240 nan 0.000 0.419 226 L N 1.791 122.884 121.223 -0.216 0.000 2.051 226 L HA -0.197 4.145 4.340 0.004 0.000 0.214 226 L C 2.939 179.760 176.870 -0.082 0.000 1.076 226 L CA 1.706 56.367 54.840 -0.298 0.000 0.758 226 L CB -0.955 40.907 42.059 -0.328 0.000 0.890 226 L HN 0.409 nan 8.230 nan 0.000 0.433 227 S N -0.739 114.926 115.700 -0.059 0.000 2.371 227 S HA -0.215 4.258 4.470 0.004 0.000 0.224 227 S C 1.170 175.764 174.600 -0.011 0.000 1.029 227 S CA 0.765 58.952 58.200 -0.022 0.000 0.978 227 S CB -0.153 63.029 63.200 -0.029 0.000 0.833 227 S HN 0.529 nan 8.310 nan 0.000 0.466 228 E N 0.012 120.199 120.200 -0.021 0.000 2.759 228 E HA -0.183 4.170 4.350 0.004 0.000 0.280 228 E C -0.150 176.443 176.600 -0.012 0.000 1.009 228 E CA 0.285 56.678 56.400 -0.011 0.000 0.849 228 E CB -1.909 27.793 29.700 0.004 0.000 1.415 228 E HN 0.781 nan 8.360 nan 0.000 0.412 229 I N 0.353 120.911 120.570 -0.020 0.000 2.932 229 I HA -0.047 4.125 4.170 0.004 0.000 0.295 229 I C 0.664 176.770 176.117 -0.019 0.000 1.227 229 I CA 1.984 63.272 61.300 -0.020 0.000 1.429 229 I CB 0.252 38.236 38.000 -0.027 0.000 1.339 229 I HN 0.363 nan 8.210 nan 0.000 0.589 230 Q N 6.033 125.823 119.800 -0.017 0.000 2.965 230 Q HA 0.576 4.919 4.340 0.004 0.000 0.288 230 Q C -0.123 175.866 176.000 -0.017 0.000 0.974 230 Q CA 0.237 56.032 55.803 -0.014 0.000 0.849 230 Q CB 0.940 29.672 28.738 -0.010 0.000 1.280 230 Q HN 1.045 nan 8.270 nan 0.000 0.441 231 V N -2.404 117.497 119.914 -0.022 0.000 3.112 231 V HA 0.335 4.458 4.120 0.004 0.000 0.233 231 V C 1.047 177.122 176.094 -0.031 0.000 1.716 231 V CA 0.669 62.956 62.300 -0.022 0.000 1.002 231 V CB -0.659 31.156 31.823 -0.012 0.000 0.998 231 V HN 0.762 nan 8.190 nan 0.000 0.423 232 S N 1.596 117.278 115.700 -0.031 0.000 3.405 232 S HA -0.181 4.292 4.470 0.004 0.000 0.373 232 S C 1.396 175.977 174.600 -0.033 0.000 0.939 232 S CA 0.840 59.017 58.200 -0.039 0.000 1.295 232 S CB -0.959 62.204 63.200 -0.061 0.000 0.919 232 S HN 1.083 nan 8.310 nan 0.000 0.535 233 S N 1.283 116.975 115.700 -0.013 0.000 2.345 233 S HA -0.020 4.452 4.470 0.004 0.000 0.219 233 S C 2.308 176.915 174.600 0.011 0.000 1.031 233 S CA 0.900 59.104 58.200 0.008 0.000 0.984 233 S CB -0.273 62.939 63.200 0.020 0.000 0.874 233 S HN 0.961 nan 8.310 nan 0.000 0.451 234 A N 0.686 123.507 122.820 0.001 0.000 2.024 234 A HA -0.091 4.231 4.320 0.004 0.000 0.220 234 A C 1.610 179.185 177.584 -0.015 0.000 1.164 234 A CA 1.289 53.325 52.037 -0.001 0.000 0.643 234 A CB -0.407 18.590 19.000 -0.006 0.000 0.806 234 A HN 0.484 nan 8.150 nan 0.000 0.451 235 Q N -0.533 119.248 119.800 -0.031 0.000 3.207 235 Q HA 0.545 4.887 4.340 0.004 0.000 0.335 235 Q C 0.177 176.133 176.000 -0.072 0.000 1.374 235 Q CA 0.636 56.404 55.803 -0.059 0.000 1.023 235 Q CB -0.013 28.681 28.738 -0.074 0.000 1.576 235 Q HN 0.502 nan 8.270 nan 0.000 0.515 236 L N 0.282 121.483 121.223 -0.037 0.000 3.066 236 L HA 0.321 4.664 4.340 0.004 0.000 0.272 236 L C 1.362 178.253 176.870 0.035 0.000 1.101 236 L CA 0.715 55.549 54.840 -0.010 0.000 1.022 236 L CB -0.566 41.532 42.059 0.064 0.000 1.600 236 L HN 0.474 nan 8.230 nan 0.000 0.559 237 N N 0.301 119.017 118.700 0.027 0.000 2.216 237 N HA -0.065 4.677 4.740 0.004 0.000 0.183 237 N C 1.686 177.196 175.510 -0.001 0.000 1.017 237 N CA 1.262 54.337 53.050 0.040 0.000 0.861 237 N CB 0.002 38.507 38.487 0.031 0.000 0.986 237 N HN 0.529 nan 8.380 nan 0.000 0.428 238 L N 1.601 122.792 121.223 -0.052 0.000 1.956 238 L HA -0.125 4.218 4.340 0.004 0.000 0.216 238 L C 1.809 178.600 176.870 -0.132 0.000 1.073 238 L CA 1.562 56.344 54.840 -0.096 0.000 0.762 238 L CB -0.699 41.278 42.059 -0.137 0.000 0.889 238 L HN 0.351 nan 8.230 nan 0.000 0.433 239 I N -3.065 117.378 120.570 -0.212 0.000 2.916 239 I HA -0.161 4.011 4.170 0.004 0.000 0.267 239 I C 2.179 178.240 176.117 -0.094 0.000 1.263 239 I CA 1.516 62.634 61.300 -0.303 0.000 1.471 239 I CB -0.687 36.917 38.000 -0.660 0.000 1.089 239 I HN 0.475 nan 8.210 nan 0.000 0.468 240 E N 1.857 122.049 120.200 -0.013 0.000 2.072 240 E HA -0.116 4.236 4.350 0.004 0.000 0.190 240 E C 2.353 178.981 176.600 0.047 0.000 0.982 240 E CA 1.030 57.456 56.400 0.043 0.000 0.803 240 E CB -0.069 29.735 29.700 0.174 0.000 0.755 240 E HN 0.626 nan 8.360 nan 0.000 0.453 241 A N 0.615 123.471 122.820 0.060 0.000 2.067 241 A HA -0.110 4.212 4.320 0.004 0.000 0.219 241 A C 2.002 179.666 177.584 0.133 0.000 1.158 241 A CA 0.796 52.903 52.037 0.117 0.000 0.661 241 A CB -0.441 18.600 19.000 0.069 0.000 0.801 241 A HN 0.295 nan 8.150 nan 0.000 0.452 242 I N -0.517 120.068 120.570 0.026 0.000 2.233 242 I HA -0.200 3.973 4.170 0.004 0.000 0.243 242 I C 2.162 178.276 176.117 -0.005 0.000 1.093 242 I CA 0.957 62.263 61.300 0.009 0.000 1.380 242 I CB -0.224 37.774 38.000 -0.004 0.000 1.067 242 I HN 0.267 nan 8.210 nan 0.000 0.413 243 L N -0.666 120.522 121.223 -0.058 0.000 2.201 243 L HA -0.217 4.126 4.340 0.004 0.000 0.212 243 L C 2.610 179.471 176.870 -0.015 0.000 1.105 243 L CA 1.137 55.868 54.840 -0.181 0.000 0.775 243 L CB -0.743 41.062 42.059 -0.424 0.000 0.913 243 L HN 0.282 nan 8.230 nan 0.000 0.440 244 Y N 1.419 121.749 120.300 0.051 0.000 2.293 244 Y HA -0.281 4.271 4.550 0.004 0.000 0.291 244 Y C 2.584 178.600 175.900 0.192 0.000 1.137 244 Y CA 1.858 60.115 58.100 0.263 0.000 1.202 244 Y CB 0.071 38.698 38.460 0.278 0.000 0.990 244 Y HN 0.005 nan 8.280 nan 0.000 0.537 245 K N 0.134 120.604 120.400 0.116 0.000 2.128 245 K HA 0.021 4.344 4.320 0.004 0.000 0.202 245 K C 1.928 178.549 176.600 0.036 0.000 1.050 245 K CA 1.220 57.553 56.287 0.077 0.000 0.966 245 K CB -0.518 32.102 32.500 0.201 0.000 0.759 245 K HN 0.395 nan 8.250 nan 0.000 0.454 246 L N 0.220 121.367 121.223 -0.125 0.000 2.051 246 L HA -0.186 4.156 4.340 0.004 0.000 0.214 246 L C 2.381 179.032 176.870 -0.365 0.000 1.076 246 L CA 1.760 56.362 54.840 -0.397 0.000 0.758 246 L CB -0.813 40.619 42.059 -1.045 0.000 0.890 246 L HN 0.525 nan 8.230 nan 0.000 0.433 247 G N -1.301 107.365 108.800 -0.225 0.000 2.394 247 G HA2 -0.232 3.730 3.960 0.004 0.000 0.215 247 G HA3 -0.232 3.730 3.960 0.004 0.000 0.215 247 G C 1.437 176.503 174.900 0.276 0.000 1.165 247 G CA 0.506 45.786 45.100 0.300 0.000 0.784 247 G HN 0.388 nan 8.290 nan 0.000 0.535 248 E N -0.378 119.901 120.200 0.132 0.000 2.038 248 E HA -0.190 4.163 4.350 0.004 0.000 0.195 248 E C 2.128 179.000 176.600 0.454 0.000 1.000 248 E CA 0.919 57.450 56.400 0.219 0.000 0.803 248 E CB -0.296 29.477 29.700 0.122 0.000 0.750 248 E HN 0.272 nan 8.360 nan 0.000 0.448 249 F N 0.754 120.876 119.950 0.287 0.000 2.120 249 F HA -0.257 4.272 4.527 0.004 0.000 0.300 249 F C 2.078 178.074 175.800 0.327 0.000 1.095 249 F CA 1.559 59.767 58.000 0.346 0.000 1.249 249 F CB -1.059 38.037 39.000 0.161 0.000 0.995 249 F HN 0.160 nan 8.300 nan 0.000 0.480 250 Y N 0.521 120.942 120.300 0.203 0.000 2.114 250 Y HA -0.284 4.269 4.550 0.004 0.000 0.284 250 Y C 2.772 178.758 175.900 0.143 0.000 1.143 250 Y CA 2.437 60.609 58.100 0.120 0.000 1.135 250 Y CB -0.616 38.016 38.460 0.286 0.000 0.980 250 Y HN 0.162 nan 8.280 nan 0.000 0.499 251 Q N -0.225 119.789 119.800 0.357 0.000 2.119 251 Q HA -0.113 4.229 4.340 0.004 0.000 0.201 251 Q C 2.173 178.286 176.000 0.188 0.000 0.972 251 Q CA 1.802 57.752 55.803 0.244 0.000 0.847 251 Q CB -0.582 28.288 28.738 0.219 0.000 0.903 251 Q HN 0.401 nan 8.270 nan 0.000 0.433 252 V N 0.255 120.308 119.914 0.232 0.000 2.332 252 V HA -0.283 3.839 4.120 0.004 0.000 0.248 252 V C 2.222 178.225 176.094 -0.152 0.000 1.055 252 V CA 2.311 64.645 62.300 0.057 0.000 1.038 252 V CB -0.693 31.063 31.823 -0.112 0.000 0.651 252 V HN 0.585 nan 8.190 nan 0.000 0.450 253 H N 0.217 119.186 119.070 -0.169 0.000 2.395 253 H HA -0.082 4.476 4.556 0.004 0.000 0.299 253 H C 2.245 177.400 175.328 -0.287 0.000 1.070 253 H CA 1.726 57.560 56.048 -0.356 0.000 1.356 253 H CB -0.244 29.374 29.762 -0.240 0.000 1.401 253 H HN 0.336 nan 8.280 nan 0.000 0.524 254 N N 0.546 119.041 118.700 -0.342 0.000 2.094 254 N HA -0.179 4.563 4.740 0.004 0.000 0.191 254 N C 0.965 176.373 175.510 -0.169 0.000 1.023 254 N CA 1.864 54.752 53.050 -0.271 0.000 0.857 254 N CB -0.239 38.194 38.487 -0.091 0.000 1.013 254 N HN 0.458 nan 8.380 nan 0.000 0.426 255 D N -0.292 120.052 120.400 -0.093 0.000 2.149 255 D HA -0.041 4.601 4.640 0.004 0.000 0.201 255 D C 2.061 178.344 176.300 -0.028 0.000 0.972 255 D CA 0.496 54.495 54.000 -0.002 0.000 0.835 255 D CB -0.053 40.805 40.800 0.097 0.000 0.966 255 D HN 0.077 nan 8.370 nan 0.000 0.476 256 V N 0.340 120.154 119.914 -0.166 0.000 2.379 256 V HA -0.164 3.959 4.120 0.004 0.000 0.245 256 V C 2.349 178.409 176.094 -0.056 0.000 1.044 256 V CA 1.369 63.607 62.300 -0.104 0.000 1.036 256 V CB -0.456 31.096 31.823 -0.452 0.000 0.664 256 V HN 0.133 nan 8.190 nan 0.000 0.453 257 S N 0.161 115.748 115.700 -0.188 0.000 2.359 257 S HA -0.318 4.154 4.470 0.004 0.000 0.223 257 S C 1.784 176.450 174.600 0.110 0.000 1.039 257 S CA 2.166 60.362 58.200 -0.007 0.000 1.042 257 S CB -0.496 62.558 63.200 -0.243 0.000 0.915 257 S HN 0.750 nan 8.310 nan 0.000 0.439 258 D N 0.100 120.523 120.400 0.038 0.000 2.106 258 D HA -0.200 4.443 4.640 0.004 0.000 0.191 258 D C 1.882 178.245 176.300 0.105 0.000 0.997 258 D CA 1.502 55.553 54.000 0.085 0.000 0.834 258 D CB -0.291 40.559 40.800 0.083 0.000 0.956 258 D HN 0.502 nan 8.370 nan 0.000 0.448 259 Y N 0.281 120.586 120.300 0.009 0.000 2.207 259 Y HA -0.141 4.411 4.550 0.004 0.000 0.287 259 Y C 1.743 177.613 175.900 -0.050 0.000 1.156 259 Y CA 1.121 59.231 58.100 0.018 0.000 1.182 259 Y CB -0.539 37.925 38.460 0.006 0.000 0.979 259 Y HN 0.128 nan 8.280 nan 0.000 0.521 260 L N -1.233 119.666 121.223 -0.540 0.000 2.270 260 L HA 0.070 4.413 4.340 0.004 0.000 0.210 260 L C 0.928 177.203 176.870 -0.992 0.000 1.104 260 L CA 1.614 55.863 54.840 -0.986 0.000 0.804 260 L CB -0.428 41.062 42.059 -0.949 0.000 0.937 260 L HN 0.258 nan 8.230 nan 0.000 0.450 261 F N -2.723 117.130 119.950 -0.163 0.000 2.817 261 F HA 0.296 4.825 4.527 0.004 0.000 0.333 261 F C 0.782 176.546 175.800 -0.061 0.000 1.085 261 F CA -0.609 57.329 58.000 -0.104 0.000 1.170 261 F CB 0.035 38.979 39.000 -0.092 0.000 1.066 261 F HN -0.130 nan 8.300 nan 0.000 0.564 262 N N 1.740 120.494 118.700 0.091 0.000 2.422 262 N HA 0.117 4.859 4.740 0.004 0.000 0.266 262 N C -1.496 174.043 175.510 0.049 0.000 1.007 262 N CA 0.178 53.275 53.050 0.080 0.000 0.941 262 N CB 0.847 39.387 38.487 0.089 0.000 1.115 262 N HN -0.014 nan 8.380 nan 0.000 0.492 263 D N 1.830 122.258 120.400 0.046 0.000 2.464 263 D HA 0.388 5.030 4.640 0.004 0.000 0.243 263 D C -0.587 175.739 176.300 0.043 0.000 1.104 263 D CA -0.113 53.907 54.000 0.034 0.000 0.883 263 D CB 0.739 41.551 40.800 0.021 0.000 1.050 263 D HN 0.445 nan 8.370 nan 0.000 0.524 264 S N -1.000 114.726 115.700 0.044 0.000 2.643 264 S HA 0.481 4.954 4.470 0.004 0.000 0.266 264 S C 0.426 175.049 174.600 0.039 0.000 1.130 264 S CA -0.946 57.282 58.200 0.047 0.000 0.817 264 S CB 0.434 63.673 63.200 0.065 0.000 1.107 264 S HN 0.245 nan 8.310 nan 0.000 0.471 265 N N -1.205 117.518 118.700 0.038 0.000 2.313 265 N HA 0.580 5.322 4.740 0.004 0.000 0.207 265 N C 0.555 176.091 175.510 0.042 0.000 1.141 265 N CA 0.147 53.215 53.050 0.030 0.000 0.830 265 N CB 0.147 38.650 38.487 0.026 0.000 1.008 265 N HN 1.236 nan 8.380 nan 0.000 0.481 266 A N 0.668 123.522 122.820 0.056 0.000 2.610 266 A HA 0.342 4.665 4.320 0.004 0.000 0.290 266 A C -0.173 177.457 177.584 0.077 0.000 1.001 266 A CA -0.195 51.885 52.037 0.071 0.000 1.004 266 A CB -0.089 18.962 19.000 0.085 0.000 1.220 266 A HN 0.558 nan 8.150 nan 0.000 0.507 267 D N -1.234 119.204 120.400 0.063 0.000 2.385 267 D HA 0.196 4.838 4.640 0.004 0.000 0.254 267 D C -0.182 176.155 176.300 0.063 0.000 1.053 267 D CA -0.418 53.624 54.000 0.070 0.000 0.992 267 D CB 0.563 41.404 40.800 0.070 0.000 1.145 267 D HN -0.113 nan 8.370 nan 0.000 0.523 268 D N 0.143 120.594 120.400 0.085 0.000 2.157 268 D HA -0.177 4.465 4.640 0.004 0.000 0.191 268 D C 1.872 178.199 176.300 0.044 0.000 1.004 268 D CA 1.467 55.527 54.000 0.100 0.000 0.854 268 D CB -0.147 40.733 40.800 0.134 0.000 0.936 268 D HN 0.469 nan 8.370 nan 0.000 0.446 269 I N -0.256 120.295 120.570 -0.033 0.000 2.163 269 I HA -0.226 3.947 4.170 0.004 0.000 0.240 269 I C 2.552 178.395 176.117 -0.455 0.000 1.081 269 I CA 0.628 61.702 61.300 -0.377 0.000 1.353 269 I CB -0.176 37.706 38.000 -0.196 0.000 1.054 269 I HN 0.102 nan 8.210 nan 0.000 0.407 270 C N 0.951 120.147 119.300 -0.173 0.000 2.437 270 C HA -0.038 4.425 4.460 0.004 0.000 0.283 270 C C 2.645 177.627 174.990 -0.012 0.000 1.424 270 C CA 0.781 59.741 59.018 -0.096 0.000 1.782 270 C CB -1.360 26.364 27.740 -0.027 0.000 1.833 270 C HN 0.334 nan 8.230 nan 0.000 0.532 271 R N -1.529 118.987 120.500 0.027 0.000 2.362 271 R HA 0.174 4.516 4.340 0.004 0.000 0.227 271 R C 0.184 176.672 176.300 0.314 0.000 0.905 271 R CA -0.279 55.907 56.100 0.143 0.000 1.067 271 R CB -0.114 30.261 30.300 0.126 0.000 1.078 271 R HN 0.476 nan 8.270 nan 0.000 0.516 272 F N 1.544 121.526 119.950 0.053 0.000 2.457 272 F HA -0.338 4.192 4.527 0.005 0.000 0.290 272 F C -0.754 175.274 175.800 0.380 0.000 1.058 272 F CA 0.742 58.914 58.000 0.286 0.000 1.051 272 F CB -0.237 38.961 39.000 0.329 0.000 1.331 272 F HN -0.071 nan 8.300 nan 0.000 0.814 273 K N 3.526 124.178 120.400 0.421 0.000 2.371 273 K HA 0.579 4.902 4.320 0.004 0.000 0.251 273 K C -1.047 175.664 176.600 0.186 0.000 0.934 273 K CA -1.310 55.140 56.287 0.272 0.000 0.798 273 K CB 2.195 34.803 32.500 0.179 0.000 1.204 273 K HN 0.233 nan 8.250 nan 0.000 0.427 274 L N 2.249 123.543 121.223 0.119 0.000 2.325 274 L HA 0.246 4.588 4.340 0.004 0.000 0.284 274 L C -0.332 176.588 176.870 0.083 0.000 1.089 274 L CA 0.942 55.805 54.840 0.038 0.000 0.836 274 L CB 0.827 42.919 42.059 0.054 0.000 1.184 274 L HN 0.630 nan 8.230 nan 0.000 0.444 275 T N 2.702 117.193 114.554 -0.105 0.000 2.883 275 T HA 0.138 4.491 4.350 0.004 0.000 0.301 275 T C 0.346 174.701 174.700 -0.575 0.000 1.158 275 T CA -0.473 61.528 62.100 -0.165 0.000 1.007 275 T CB 0.503 69.370 68.868 -0.001 0.000 1.186 275 T HN 0.679 nan 8.240 nan 0.000 0.499 276 W N 3.221 124.010 121.300 -0.852 0.000 2.302 276 W HA -0.045 4.617 4.660 0.004 0.000 0.320 276 W C -1.370 174.819 176.519 -0.551 0.000 1.241 276 W CA 2.414 59.267 57.345 -0.820 0.000 1.264 276 W CB -1.150 28.048 29.460 -0.437 0.000 1.154 276 W HN 0.654 nan 8.180 nan 0.000 0.483 277 P HA -0.236 nan 4.420 nan 0.000 0.216 277 P C 1.989 178.893 177.300 -0.659 0.000 1.153 277 P CA 3.258 65.987 63.100 -0.619 0.000 0.858 277 P CB -0.691 30.376 31.700 -1.055 0.000 0.789 278 L N -0.074 120.895 121.223 -0.424 0.000 2.156 278 L HA -0.118 4.224 4.340 0.004 0.000 0.208 278 L C 2.680 179.374 176.870 -0.294 0.000 1.095 278 L CA 2.081 56.803 54.840 -0.196 0.000 0.770 278 L CB -2.323 39.594 42.059 -0.235 0.000 0.914 278 L HN 0.040 nan 8.230 nan 0.000 0.439 279 Q N -0.034 119.468 119.800 -0.497 0.000 2.030 279 Q HA -0.323 4.019 4.340 0.004 0.000 0.204 279 Q C 2.482 178.215 176.000 -0.445 0.000 0.986 279 Q CA 2.558 58.039 55.803 -0.537 0.000 0.843 279 Q CB -0.043 28.193 28.738 -0.837 0.000 0.904 279 Q HN 0.723 nan 8.270 nan 0.000 0.420 280 K N 0.608 120.625 120.400 -0.638 0.000 2.057 280 K HA -0.092 4.231 4.320 0.004 0.000 0.206 280 K C 2.230 178.648 176.600 -0.303 0.000 1.050 280 K CA 1.676 57.612 56.287 -0.585 0.000 0.935 280 K CB -0.544 31.387 32.500 -0.948 0.000 0.715 280 K HN 0.340 nan 8.250 nan 0.000 0.439 281 S N -0.264 115.317 115.700 -0.198 0.000 2.359 281 S HA -0.221 4.251 4.470 0.004 0.000 0.223 281 S C 2.059 176.653 174.600 -0.009 0.000 1.039 281 S CA 1.504 59.693 58.200 -0.018 0.000 1.042 281 S CB -1.039 62.278 63.200 0.196 0.000 0.915 281 S HN 0.333 nan 8.310 nan 0.000 0.439 282 F N 2.089 121.943 119.950 -0.161 0.000 2.333 282 F HA 0.029 4.559 4.527 0.005 0.000 0.300 282 F C 2.741 178.459 175.800 -0.136 0.000 1.083 282 F CA 1.461 59.377 58.000 -0.139 0.000 1.395 282 F CB -0.121 38.788 39.000 -0.152 0.000 1.056 282 F HN 0.414 nan 8.300 nan 0.000 0.529 283 E N -0.033 120.152 120.200 -0.025 0.000 2.170 283 E HA -0.130 4.222 4.350 0.004 0.000 0.191 283 E C 1.802 178.332 176.600 -0.117 0.000 0.981 283 E CA 0.916 57.266 56.400 -0.083 0.000 0.830 283 E CB 0.218 29.831 29.700 -0.144 0.000 0.775 283 E HN 0.245 nan 8.360 nan 0.000 0.470 284 I N 0.473 120.957 120.570 -0.145 0.000 3.939 284 I HA 0.227 4.399 4.170 0.004 0.000 0.313 284 I C 1.035 177.089 176.117 -0.104 0.000 1.274 284 I CA 0.111 61.322 61.300 -0.148 0.000 1.301 284 I CB -0.655 37.210 38.000 -0.226 0.000 1.105 284 I HN -0.042 nan 8.210 nan 0.000 0.427 285 A N 1.376 124.124 122.820 -0.121 0.000 2.340 285 A HA 0.278 4.600 4.320 0.004 0.000 0.268 285 A C 0.138 177.634 177.584 -0.147 0.000 1.100 285 A CA -0.323 51.636 52.037 -0.130 0.000 0.803 285 A CB 0.283 19.174 19.000 -0.181 0.000 1.043 285 A HN 0.118 nan 8.150 nan 0.000 0.488 286 D N 0.515 120.847 120.400 -0.115 0.000 2.352 286 D HA 0.107 4.749 4.640 0.004 0.000 0.238 286 D C 0.720 176.935 176.300 -0.142 0.000 1.286 286 D CA 0.222 54.160 54.000 -0.104 0.000 0.923 286 D CB 0.510 41.267 40.800 -0.072 0.000 1.146 286 D HN 0.567 nan 8.370 nan 0.000 0.471 287 E N 0.134 120.265 120.200 -0.115 0.000 2.478 287 E HA -0.094 4.258 4.350 0.004 0.000 0.198 287 E C 1.075 177.606 176.600 -0.115 0.000 1.046 287 E CA 0.691 57.017 56.400 -0.123 0.000 0.870 287 E CB 0.114 29.766 29.700 -0.081 0.000 0.818 287 E HN 0.335 nan 8.360 nan 0.000 0.527 288 E N -0.898 119.241 120.200 -0.102 0.000 2.307 288 E HA 0.161 4.513 4.350 0.004 0.000 0.195 288 E C 1.570 178.112 176.600 -0.097 0.000 0.975 288 E CA 0.296 56.646 56.400 -0.083 0.000 0.878 288 E CB 0.148 29.812 29.700 -0.059 0.000 0.845 288 E HN 0.180 nan 8.360 nan 0.000 0.488 289 M N -0.102 119.422 119.600 -0.127 0.000 2.447 289 M HA 0.023 4.505 4.480 0.004 0.000 0.266 289 M C 1.328 177.508 176.300 -0.200 0.000 1.120 289 M CA 0.979 56.199 55.300 -0.134 0.000 1.166 289 M CB 0.344 32.875 32.600 -0.114 0.000 1.349 289 M HN -0.139 nan 8.290 nan 0.000 0.463 290 K N 0.385 120.587 120.400 -0.329 0.000 2.280 290 K HA -0.136 4.187 4.320 0.004 0.000 0.202 290 K C 1.746 178.172 176.600 -0.290 0.000 1.047 290 K CA 0.907 56.847 56.287 -0.577 0.000 0.942 290 K CB -0.135 31.752 32.500 -1.022 0.000 0.739 290 K HN 0.360 nan 8.250 nan 0.000 0.457 291 L N 0.803 121.924 121.223 -0.170 0.000 2.131 291 L HA -0.141 4.202 4.340 0.004 0.000 0.206 291 L C 2.230 179.076 176.870 -0.041 0.000 1.087 291 L CA 1.243 56.038 54.840 -0.073 0.000 0.767 291 L CB 0.002 42.025 42.059 -0.059 0.000 0.917 291 L HN -0.056 nan 8.230 nan 0.000 0.441 292 K N 0.174 120.537 120.400 -0.060 0.000 2.211 292 K HA -0.082 4.241 4.320 0.004 0.000 0.203 292 K C 1.693 178.277 176.600 -0.027 0.000 1.050 292 K CA 1.344 57.606 56.287 -0.041 0.000 0.945 292 K CB -0.121 32.346 32.500 -0.054 0.000 0.732 292 K HN 0.393 nan 8.250 nan 0.000 0.451 293 I N -0.407 120.145 120.570 -0.030 0.000 2.400 293 I HA -0.144 4.029 4.170 0.004 0.000 0.248 293 I C 1.750 177.924 176.117 0.095 0.000 1.109 293 I CA 0.648 61.957 61.300 0.015 0.000 1.425 293 I CB -0.126 37.883 38.000 0.015 0.000 1.094 293 I HN 0.026 nan 8.210 nan 0.000 0.425 294 S N 0.824 116.595 115.700 0.117 0.000 2.419 294 S HA -0.192 4.280 4.470 0.004 0.000 0.233 294 S C 2.260 176.942 174.600 0.137 0.000 1.016 294 S CA 1.642 59.933 58.200 0.151 0.000 0.974 294 S CB -0.539 62.767 63.200 0.177 0.000 0.786 294 S HN 0.646 nan 8.310 nan 0.000 0.492 295 E N 2.371 122.626 120.200 0.091 0.000 2.072 295 E HA -0.019 4.334 4.350 0.004 0.000 0.190 295 E C 1.590 178.241 176.600 0.084 0.000 0.982 295 E CA 1.074 57.519 56.400 0.075 0.000 0.803 295 E CB -0.684 29.039 29.700 0.038 0.000 0.755 295 E HN 0.554 nan 8.360 nan 0.000 0.453 296 N N -1.137 117.607 118.700 0.074 0.000 2.336 296 N HA 0.053 4.796 4.740 0.004 0.000 0.189 296 N C -0.719 174.824 175.510 0.056 0.000 1.113 296 N CA -0.096 52.983 53.050 0.047 0.000 0.858 296 N CB 0.379 38.870 38.487 0.007 0.000 0.970 296 N HN 0.389 nan 8.380 nan 0.000 0.471 297 Y N 1.018 121.302 120.300 -0.026 0.000 2.383 297 Y HA 0.378 4.930 4.550 0.004 0.000 0.344 297 Y C 0.516 176.478 175.900 0.103 0.000 0.986 297 Y CA -0.521 57.520 58.100 -0.099 0.000 1.175 297 Y CB 1.067 39.341 38.460 -0.310 0.000 1.152 297 Y HN -0.106 nan 8.280 nan 0.000 0.511 298 G N 5.274 114.154 108.800 0.133 0.000 2.938 298 G HA2 0.321 4.283 3.960 0.004 0.000 0.308 298 G HA3 0.321 4.283 3.960 0.004 0.000 0.308 298 G C -0.130 174.736 174.900 -0.057 0.000 1.422 298 G CA -0.526 44.448 45.100 -0.211 0.000 1.071 298 G HN 0.670 nan 8.290 nan 0.000 0.530 299 K N 1.387 121.766 120.400 -0.036 0.000 2.354 299 K HA 0.177 4.499 4.320 0.004 0.000 0.210 299 K C 0.697 177.279 176.600 -0.030 0.000 1.184 299 K CA -0.087 56.190 56.287 -0.017 0.000 0.880 299 K CB 0.386 32.889 32.500 0.006 0.000 1.328 299 K HN 0.349 nan 8.250 nan 0.000 0.466 300 N N 1.114 119.796 118.700 -0.031 0.000 2.558 300 N HA 0.006 4.748 4.740 0.004 0.000 0.233 300 N C 0.021 175.498 175.510 -0.055 0.000 1.038 300 N CA 0.121 53.152 53.050 -0.033 0.000 0.934 300 N CB 1.350 39.824 38.487 -0.021 0.000 1.175 300 N HN 0.166 nan 8.380 nan 0.000 0.512 301 S N 1.887 117.552 115.700 -0.058 0.000 2.474 301 S HA -0.062 4.411 4.470 0.004 0.000 0.235 301 S C 1.655 176.236 174.600 -0.030 0.000 0.997 301 S CA 0.996 59.159 58.200 -0.061 0.000 0.949 301 S CB 0.217 63.395 63.200 -0.037 0.000 0.766 301 S HN 0.521 nan 8.310 nan 0.000 0.517 302 S N 1.645 117.331 115.700 -0.023 0.000 2.351 302 S HA -0.012 4.461 4.470 0.004 0.000 0.220 302 S C 1.717 176.300 174.600 -0.028 0.000 1.035 302 S CA 1.636 59.828 58.200 -0.014 0.000 1.031 302 S CB -0.531 62.662 63.200 -0.012 0.000 0.928 302 S HN 0.520 nan 8.310 nan 0.000 0.433 303 L N 1.139 122.336 121.223 -0.043 0.000 2.141 303 L HA -0.054 4.288 4.340 0.004 0.000 0.209 303 L C 2.278 179.081 176.870 -0.111 0.000 1.094 303 L CA 0.592 55.398 54.840 -0.057 0.000 0.763 303 L CB -0.582 41.451 42.059 -0.044 0.000 0.908 303 L HN 0.196 nan 8.230 nan 0.000 0.437 304 V N 0.014 119.842 119.914 -0.144 0.000 2.295 304 V HA -0.302 3.821 4.120 0.004 0.000 0.246 304 V C 2.418 178.172 176.094 -0.567 0.000 1.049 304 V CA 1.814 63.928 62.300 -0.309 0.000 1.024 304 V CB -0.562 31.133 31.823 -0.214 0.000 0.648 304 V HN 0.435 nan 8.190 nan 0.000 0.447 305 K N -0.285 119.978 120.400 -0.229 0.000 2.097 305 K HA -0.150 4.172 4.320 0.004 0.000 0.205 305 K C 1.929 178.568 176.600 0.065 0.000 1.050 305 K CA 1.437 57.757 56.287 0.055 0.000 0.938 305 K CB -0.346 32.300 32.500 0.243 0.000 0.718 305 K HN 0.423 nan 8.250 nan 0.000 0.442 306 D N 0.961 121.356 120.400 -0.008 0.000 2.133 306 D HA -0.199 4.444 4.640 0.004 0.000 0.192 306 D C 1.997 178.302 176.300 0.008 0.000 1.001 306 D CA 1.191 55.195 54.000 0.007 0.000 0.844 306 D CB -0.541 40.249 40.800 -0.017 0.000 0.944 306 D HN 0.235 nan 8.370 nan 0.000 0.447 307 C N 0.324 119.585 119.300 -0.066 0.000 2.436 307 C HA -0.156 4.306 4.460 0.004 0.000 0.277 307 C C 2.531 177.558 174.990 0.062 0.000 1.241 307 C CA 0.008 58.995 59.018 -0.053 0.000 1.721 307 C CB -1.345 26.309 27.740 -0.145 0.000 2.043 307 C HN 0.319 nan 8.230 nan 0.000 0.472 308 Y N 2.473 122.781 120.300 0.013 0.000 2.228 308 Y HA -0.177 4.375 4.550 0.004 0.000 0.285 308 Y C 2.321 178.273 175.900 0.086 0.000 1.178 308 Y CA 1.247 59.335 58.100 -0.020 0.000 1.202 308 Y CB -1.112 37.231 38.460 -0.195 0.000 0.974 308 Y HN 0.467 nan 8.280 nan 0.000 0.527 309 N N -0.306 118.557 118.700 0.270 0.000 2.250 309 N HA -0.057 4.685 4.740 0.004 0.000 0.181 309 N C 1.786 177.366 175.510 0.117 0.000 1.017 309 N CA 0.885 54.047 53.050 0.186 0.000 0.866 309 N CB -0.574 37.994 38.487 0.136 0.000 0.985 309 N HN 0.335 nan 8.380 nan 0.000 0.429 310 L N 0.163 121.443 121.223 0.095 0.000 2.492 310 L HA 0.139 4.481 4.340 0.004 0.000 0.223 310 L C 1.834 178.753 176.870 0.082 0.000 1.132 310 L CA 0.221 55.101 54.840 0.066 0.000 0.850 310 L CB 0.014 42.096 42.059 0.039 0.000 0.966 310 L HN 0.075 nan 8.230 nan 0.000 0.454 311 L N -0.327 120.968 121.223 0.121 0.000 2.554 311 L HA 0.116 4.459 4.340 0.004 0.000 0.225 311 L C 0.582 177.586 176.870 0.223 0.000 1.104 311 L CA 0.263 55.202 54.840 0.165 0.000 0.866 311 L CB 0.133 42.294 42.059 0.170 0.000 1.047 311 L HN 0.093 nan 8.230 nan 0.000 0.468 312 K N 0.366 120.837 120.400 0.119 0.000 3.451 312 K HA -0.229 4.094 4.320 0.004 0.000 0.273 312 K C 1.048 177.571 176.600 -0.129 0.000 0.944 312 K CA 0.063 56.343 56.287 -0.012 0.000 0.734 312 K CB -1.097 31.338 32.500 -0.109 0.000 1.437 312 K HN 0.297 nan 8.250 nan 0.000 0.454 313 I N 0.899 121.550 120.570 0.134 0.000 2.163 313 I HA -0.305 3.867 4.170 0.004 0.000 0.243 313 I C 1.829 178.118 176.117 0.287 0.000 1.085 313 I CA 2.192 63.628 61.300 0.227 0.000 1.347 313 I CB -0.851 37.104 38.000 -0.075 0.000 1.044 313 I HN 0.475 nan 8.210 nan 0.000 0.408 314 N N 1.051 119.912 118.700 0.269 0.000 2.060 314 N HA -0.284 4.458 4.740 0.004 0.000 0.195 314 N C 1.695 177.334 175.510 0.216 0.000 1.028 314 N CA 1.744 54.963 53.050 0.282 0.000 0.861 314 N CB -0.565 38.042 38.487 0.199 0.000 1.029 314 N HN 0.491 nan 8.380 nan 0.000 0.428 315 E N 0.154 120.373 120.200 0.032 0.000 2.038 315 E HA -0.262 4.091 4.350 0.004 0.000 0.195 315 E C 1.460 178.087 176.600 0.044 0.000 1.000 315 E CA 1.144 57.512 56.400 -0.053 0.000 0.803 315 E CB -0.079 29.472 29.700 -0.248 0.000 0.750 315 E HN 0.520 nan 8.360 nan 0.000 0.448 316 H N -1.083 118.151 119.070 0.272 0.000 2.456 316 H HA -0.151 4.407 4.556 0.004 0.000 0.296 316 H C 1.879 177.535 175.328 0.547 0.000 1.079 316 H CA 1.435 57.692 56.048 0.348 0.000 1.322 316 H CB -0.572 29.366 29.762 0.292 0.000 1.388 316 H HN 0.409 nan 8.280 nan 0.000 0.538 317 Y N 1.501 122.092 120.300 0.485 0.000 2.373 317 Y HA -0.073 4.479 4.550 0.004 0.000 0.293 317 Y C 2.181 178.187 175.900 0.176 0.000 1.129 317 Y CA 0.576 58.744 58.100 0.114 0.000 1.226 317 Y CB -0.479 37.895 38.460 -0.142 0.000 1.000 317 Y HN 0.012 nan 8.280 nan 0.000 0.549 318 L N 0.150 121.366 121.223 -0.013 0.000 2.109 318 L HA -0.148 4.194 4.340 0.004 0.000 0.207 318 L C 2.521 179.339 176.870 -0.087 0.000 1.086 318 L CA 1.819 56.587 54.840 -0.121 0.000 0.760 318 L CB -0.502 41.571 42.059 0.023 0.000 0.910 318 L HN 0.233 nan 8.230 nan 0.000 0.437 319 E N -0.639 119.586 120.200 0.042 0.000 2.204 319 E HA -0.257 4.096 4.350 0.004 0.000 0.194 319 E C 2.078 178.693 176.600 0.025 0.000 0.989 319 E CA 0.830 57.259 56.400 0.050 0.000 0.824 319 E CB -0.009 29.768 29.700 0.129 0.000 0.756 319 E HN 0.445 nan 8.360 nan 0.000 0.477 320 Y N 1.445 121.714 120.300 -0.053 0.000 2.092 320 Y HA -0.251 4.301 4.550 0.004 0.000 0.282 320 Y C 2.434 178.140 175.900 -0.323 0.000 1.126 320 Y CA 2.377 60.420 58.100 -0.096 0.000 1.111 320 Y CB -0.572 37.894 38.460 0.010 0.000 0.987 320 Y HN 0.033 nan 8.280 nan 0.000 0.489 321 Q N 0.318 119.839 119.800 -0.465 0.000 2.173 321 Q HA -0.279 4.064 4.340 0.004 0.000 0.208 321 Q C 2.241 177.962 176.000 -0.465 0.000 0.989 321 Q CA 2.195 57.687 55.803 -0.519 0.000 0.872 321 Q CB -0.161 28.330 28.738 -0.412 0.000 0.909 321 Q HN 0.514 nan 8.270 nan 0.000 0.420 322 R N -0.190 120.125 120.500 -0.308 0.000 2.062 322 R HA -0.068 4.275 4.340 0.004 0.000 0.231 322 R C 2.065 178.222 176.300 -0.238 0.000 1.136 322 R CA 1.441 57.419 56.100 -0.204 0.000 0.948 322 R CB -0.327 29.904 30.300 -0.115 0.000 0.845 322 R HN 0.379 nan 8.270 nan 0.000 0.430 323 N N 0.665 119.204 118.700 -0.268 0.000 2.309 323 N HA -0.074 4.668 4.740 0.004 0.000 0.182 323 N C 1.593 176.891 175.510 -0.352 0.000 1.018 323 N CA 1.095 53.999 53.050 -0.244 0.000 0.876 323 N CB -0.102 38.269 38.487 -0.194 0.000 0.972 323 N HN 0.221 nan 8.380 nan 0.000 0.434 324 A N 1.153 123.576 122.820 -0.661 0.000 1.902 324 A HA -0.100 4.222 4.320 0.004 0.000 0.217 324 A C 2.217 179.499 177.584 -0.504 0.000 1.181 324 A CA 0.883 52.416 52.037 -0.840 0.000 0.623 324 A CB -0.674 17.271 19.000 -1.759 0.000 0.818 324 A HN 0.206 nan 8.150 nan 0.000 0.443 325 L N 0.335 121.301 121.223 -0.429 0.000 1.970 325 L HA -0.189 4.154 4.340 0.004 0.000 0.212 325 L C 1.812 178.620 176.870 -0.103 0.000 1.071 325 L CA 2.567 57.294 54.840 -0.188 0.000 0.751 325 L CB -0.751 41.239 42.059 -0.114 0.000 0.889 325 L HN 0.411 nan 8.230 nan 0.000 0.432 326 D N -1.918 118.428 120.400 -0.090 0.000 2.178 326 D HA -0.230 4.413 4.640 0.004 0.000 0.202 326 D C 1.988 178.277 176.300 -0.018 0.000 0.974 326 D CA 1.298 55.270 54.000 -0.046 0.000 0.841 326 D CB -0.054 40.724 40.800 -0.037 0.000 0.953 326 D HN 0.457 nan 8.370 nan 0.000 0.478 327 Y N 1.636 121.855 120.300 -0.136 0.000 2.274 327 Y HA -0.122 4.431 4.550 0.004 0.000 0.290 327 Y C 2.156 178.002 175.900 -0.090 0.000 1.145 327 Y CA 0.954 58.987 58.100 -0.111 0.000 1.203 327 Y CB -0.317 38.064 38.460 -0.132 0.000 0.984 327 Y HN -0.106 nan 8.280 nan 0.000 0.533 328 L N -0.770 120.386 121.223 -0.113 0.000 2.109 328 L HA -0.185 4.157 4.340 0.004 0.000 0.207 328 L C 2.242 179.026 176.870 -0.144 0.000 1.086 328 L CA 1.133 55.886 54.840 -0.146 0.000 0.760 328 L CB -0.387 41.641 42.059 -0.052 0.000 0.910 328 L HN 0.207 nan 8.230 nan 0.000 0.437 329 I N -0.494 120.012 120.570 -0.107 0.000 2.286 329 I HA -0.260 3.913 4.170 0.004 0.000 0.245 329 I C 2.428 178.472 176.117 -0.122 0.000 1.104 329 I CA 1.126 62.373 61.300 -0.089 0.000 1.397 329 I CB -0.220 37.745 38.000 -0.058 0.000 1.072 329 I HN 0.122 nan 8.210 nan 0.000 0.417 330 K N 0.549 120.858 120.400 -0.151 0.000 2.015 330 K HA -0.232 4.090 4.320 0.004 0.000 0.216 330 K C 2.020 178.489 176.600 -0.217 0.000 1.052 330 K CA 1.632 57.817 56.287 -0.169 0.000 0.937 330 K CB -0.431 31.960 32.500 -0.180 0.000 0.719 330 K HN 0.051 nan 8.250 nan 0.000 0.446 331 L N 0.526 121.545 121.223 -0.340 0.000 2.013 331 L HA -0.207 4.135 4.340 0.004 0.000 0.212 331 L C 2.272 179.014 176.870 -0.213 0.000 1.073 331 L CA 1.395 56.045 54.840 -0.315 0.000 0.753 331 L CB -0.699 41.116 42.059 -0.406 0.000 0.890 331 L HN 0.040 nan 8.230 nan 0.000 0.432 332 V N -0.637 119.175 119.914 -0.170 0.000 2.332 332 V HA -0.323 3.799 4.120 0.004 0.000 0.248 332 V C 2.394 178.416 176.094 -0.119 0.000 1.055 332 V CA 1.690 63.916 62.300 -0.123 0.000 1.038 332 V CB -0.448 31.336 31.823 -0.065 0.000 0.651 332 V HN 0.451 nan 8.190 nan 0.000 0.450 333 K N -0.459 119.874 120.400 -0.111 0.000 2.442 333 K HA -0.173 4.149 4.320 0.004 0.000 0.198 333 K C 1.187 177.730 176.600 -0.096 0.000 1.044 333 K CA 1.351 57.583 56.287 -0.093 0.000 0.948 333 K CB -0.136 32.315 32.500 -0.082 0.000 0.762 333 K HN 0.488 nan 8.250 nan 0.000 0.472 334 D N -0.064 120.267 120.400 -0.116 0.000 2.360 334 D HA 0.107 4.749 4.640 0.004 0.000 0.210 334 D C -0.045 176.184 176.300 -0.119 0.000 1.047 334 D CA 0.097 54.031 54.000 -0.110 0.000 0.854 334 D CB 0.344 41.075 40.800 -0.116 0.000 0.936 334 D HN 0.050 nan 8.370 nan 0.000 0.514 335 I N 1.068 121.553 120.570 -0.142 0.000 2.598 335 I HA -0.035 4.137 4.170 0.004 0.000 0.284 335 I C 1.346 177.394 176.117 -0.116 0.000 1.140 335 I CA 0.255 61.459 61.300 -0.161 0.000 1.420 335 I CB 1.364 39.232 38.000 -0.220 0.000 1.387 335 I HN -0.095 nan 8.210 nan 0.000 0.553 336 T N 2.768 117.259 114.554 -0.105 0.000 2.896 336 T HA -0.091 4.262 4.350 0.004 0.000 0.263 336 T C 1.200 175.860 174.700 -0.066 0.000 1.050 336 T CA 0.936 62.989 62.100 -0.077 0.000 1.140 336 T CB -0.188 68.639 68.868 -0.068 0.000 0.877 336 T HN 0.605 nan 8.240 nan 0.000 0.457 337 D N 1.001 121.357 120.400 -0.074 0.000 2.182 337 D HA -0.096 4.546 4.640 0.004 0.000 0.201 337 D C 1.108 177.382 176.300 -0.043 0.000 0.986 337 D CA 0.969 54.936 54.000 -0.055 0.000 0.847 337 D CB -0.107 40.659 40.800 -0.057 0.000 0.942 337 D HN 0.181 nan 8.370 nan 0.000 0.467 338 D N -2.221 118.151 120.400 -0.048 0.000 2.758 338 D HA -0.202 4.441 4.640 0.004 0.000 0.191 338 D C 1.302 177.586 176.300 -0.025 0.000 1.036 338 D CA 1.623 55.600 54.000 -0.039 0.000 1.030 338 D CB -1.250 39.529 40.800 -0.036 0.000 1.109 338 D HN 0.429 nan 8.370 nan 0.000 0.430 339 S N -0.775 114.914 115.700 -0.018 0.000 2.499 339 S HA 0.102 4.574 4.470 0.004 0.000 0.225 339 S C 1.794 176.406 174.600 0.019 0.000 1.050 339 S CA 0.351 58.550 58.200 -0.002 0.000 0.928 339 S CB 0.233 63.431 63.200 -0.003 0.000 0.803 339 S HN 0.214 nan 8.310 nan 0.000 0.506 340 L N 1.780 123.011 121.223 0.013 0.000 2.217 340 L HA 0.165 4.507 4.340 0.004 0.000 0.211 340 L C 2.537 179.475 176.870 0.113 0.000 1.107 340 L CA 1.562 56.440 54.840 0.063 0.000 0.783 340 L CB -0.588 41.460 42.059 -0.018 0.000 0.919 340 L HN 0.355 nan 8.230 nan 0.000 0.442 341 Q N -0.734 119.075 119.800 0.015 0.000 2.297 341 Q HA -0.249 4.093 4.340 0.004 0.000 0.204 341 Q C 2.057 178.061 176.000 0.006 0.000 0.962 341 Q CA 1.245 57.050 55.803 0.004 0.000 0.879 341 Q CB 0.142 28.849 28.738 -0.053 0.000 0.947 341 Q HN 0.426 nan 8.270 nan 0.000 0.462 342 K N 0.086 120.480 120.400 -0.010 0.000 2.001 342 K HA -0.139 4.184 4.320 0.004 0.000 0.208 342 K C 1.860 178.371 176.600 -0.148 0.000 1.048 342 K CA 1.834 58.065 56.287 -0.093 0.000 0.932 342 K CB -0.434 32.058 32.500 -0.013 0.000 0.715 342 K HN 0.196 nan 8.250 nan 0.000 0.437 343 V N -1.476 118.475 119.914 0.062 0.000 2.626 343 V HA -0.054 4.068 4.120 0.004 0.000 0.252 343 V C 1.950 178.037 176.094 -0.011 0.000 1.067 343 V CA 1.414 63.794 62.300 0.133 0.000 1.081 343 V CB -0.916 30.941 31.823 0.056 0.000 0.686 343 V HN 0.169 nan 8.190 nan 0.000 0.468 344 F N -0.116 119.803 119.950 -0.051 0.000 2.558 344 F HA 0.270 4.799 4.527 0.004 0.000 0.298 344 F C 2.037 177.788 175.800 -0.080 0.000 1.119 344 F CA 1.175 59.141 58.000 -0.055 0.000 1.451 344 F CB -0.131 38.823 39.000 -0.076 0.000 1.091 344 F HN 0.091 nan 8.300 nan 0.000 0.563 345 I N -1.032 119.519 120.570 -0.031 0.000 2.333 345 I HA -0.268 3.904 4.170 0.004 0.000 0.246 345 I C 2.071 178.122 176.117 -0.110 0.000 1.106 345 I CA 1.236 62.458 61.300 -0.131 0.000 1.411 345 I CB -0.267 37.574 38.000 -0.265 0.000 1.082 345 I HN 0.136 nan 8.210 nan 0.000 0.420 346 H N -0.327 118.762 119.070 0.032 0.000 2.326 346 H HA -0.186 4.373 4.556 0.004 0.000 0.301 346 H C 2.012 177.389 175.328 0.083 0.000 1.081 346 H CA 1.337 57.420 56.048 0.058 0.000 1.334 346 H CB -0.099 29.665 29.762 0.003 0.000 1.385 346 H HN 0.140 nan 8.280 nan 0.000 0.504 347 L N 0.679 121.969 121.223 0.111 0.000 1.990 347 L HA -0.215 4.128 4.340 0.004 0.000 0.213 347 L C 1.907 178.821 176.870 0.072 0.000 1.072 347 L CA 1.513 56.370 54.840 0.028 0.000 0.755 347 L CB -0.439 41.507 42.059 -0.187 0.000 0.889 347 L HN 0.293 nan 8.230 nan 0.000 0.432 348 I N -0.995 119.624 120.570 0.081 0.000 2.286 348 I HA -0.307 3.865 4.170 0.004 0.000 0.248 348 I C 2.524 178.725 176.117 0.139 0.000 1.115 348 I CA 1.678 63.035 61.300 0.095 0.000 1.392 348 I CB -1.541 36.507 38.000 0.079 0.000 1.065 348 I HN 0.489 nan 8.210 nan 0.000 0.418 349 H N 1.522 120.627 119.070 0.058 0.000 2.293 349 H HA -0.149 4.409 4.556 0.004 0.000 0.300 349 H C 2.281 177.656 175.328 0.079 0.000 1.082 349 H CA 1.966 58.054 56.048 0.066 0.000 1.308 349 H CB -0.107 29.697 29.762 0.070 0.000 1.375 349 H HN 0.297 nan 8.280 nan 0.000 0.495 350 Q N -0.493 119.328 119.800 0.035 0.000 2.112 350 Q HA -0.143 4.199 4.340 0.004 0.000 0.206 350 Q C 2.168 178.160 176.000 -0.015 0.000 0.987 350 Q CA 1.505 57.298 55.803 -0.016 0.000 0.858 350 Q CB 0.067 28.870 28.738 0.109 0.000 0.905 350 Q HN 0.495 nan 8.270 nan 0.000 0.420 351 I N 0.557 121.158 120.570 0.052 0.000 2.333 351 I HA -0.179 3.993 4.170 0.004 0.000 0.246 351 I C 2.613 178.728 176.117 -0.003 0.000 1.106 351 I CA 1.410 62.763 61.300 0.089 0.000 1.411 351 I CB -1.518 36.582 38.000 0.167 0.000 1.082 351 I HN 0.195 nan 8.210 nan 0.000 0.420 352 S N 0.571 116.286 115.700 0.025 0.000 2.382 352 S HA -0.149 4.324 4.470 0.004 0.000 0.228 352 S C 1.738 176.295 174.600 -0.072 0.000 1.027 352 S CA 0.898 59.119 58.200 0.034 0.000 0.991 352 S CB -0.378 62.904 63.200 0.137 0.000 0.823 352 S HN 0.369 nan 8.310 nan 0.000 0.469 353 E N 1.296 121.406 120.200 -0.149 0.000 2.150 353 E HA 0.045 4.397 4.350 0.004 0.000 0.193 353 E C 1.995 178.518 176.600 -0.127 0.000 0.985 353 E CA 0.522 56.817 56.400 -0.174 0.000 0.814 353 E CB -0.477 29.033 29.700 -0.317 0.000 0.752 353 E HN 0.539 nan 8.360 nan 0.000 0.466 354 L N 0.328 121.483 121.223 -0.114 0.000 2.046 354 L HA -0.162 4.181 4.340 0.004 0.000 0.208 354 L C 2.176 178.943 176.870 -0.171 0.000 1.077 354 L CA 1.190 55.972 54.840 -0.097 0.000 0.747 354 L CB -0.064 41.977 42.059 -0.031 0.000 0.896 354 L HN 0.103 nan 8.230 nan 0.000 0.432 355 I N -1.497 118.904 120.570 -0.283 0.000 3.035 355 I HA -0.141 4.032 4.170 0.004 0.000 0.271 355 I C 1.868 177.738 176.117 -0.412 0.000 1.190 355 I CA 0.762 61.725 61.300 -0.561 0.000 1.472 355 I CB 0.101 37.590 38.000 -0.852 0.000 1.116 355 I HN 0.180 nan 8.210 nan 0.000 0.443 356 T N -0.528 113.911 114.554 -0.191 0.000 3.037 356 T HA 0.107 4.459 4.350 0.004 0.000 0.252 356 T C 1.056 175.729 174.700 -0.046 0.000 1.073 356 T CA 0.303 62.357 62.100 -0.076 0.000 1.091 356 T CB -0.069 68.789 68.868 -0.017 0.000 0.935 356 T HN 0.090 nan 8.240 nan 0.000 0.488 357 N N 2.135 120.797 118.700 -0.063 0.000 2.466 357 N HA 0.294 5.037 4.740 0.004 0.000 0.251 357 N C 0.094 175.579 175.510 -0.041 0.000 1.164 357 N CA -0.046 52.980 53.050 -0.040 0.000 0.888 357 N CB 0.134 38.596 38.487 -0.041 0.000 1.177 357 N HN 0.228 nan 8.380 nan 0.000 0.498 358 S N 0.255 115.934 115.700 -0.036 0.000 2.481 358 S HA 0.393 4.865 4.470 0.004 0.000 0.267 358 S C 1.169 175.739 174.600 -0.051 0.000 1.174 358 S CA -0.656 57.520 58.200 -0.041 0.000 1.027 358 S CB 0.220 63.418 63.200 -0.003 0.000 1.117 358 S HN 0.474 nan 8.310 nan 0.000 0.495 359 R N 1.227 121.662 120.500 -0.109 0.000 2.561 359 R HA 0.164 4.506 4.340 0.004 0.000 0.347 359 R C 1.039 177.341 176.300 0.004 0.000 0.916 359 R CA 0.799 56.828 56.100 -0.117 0.000 1.063 359 R CB -1.467 28.616 30.300 -0.361 0.000 0.916 359 R HN 0.614 nan 8.270 nan 0.000 0.410 360 S N 0.380 116.096 115.700 0.026 0.000 2.483 360 S HA 0.088 4.560 4.470 0.004 0.000 0.221 360 S C 0.499 175.146 174.600 0.078 0.000 1.030 360 S CA 0.745 58.982 58.200 0.061 0.000 0.925 360 S CB 0.110 63.333 63.200 0.038 0.000 0.795 360 S HN 0.916 nan 8.310 nan 0.000 0.511 361 N N 0.000 118.740 118.700 0.067 0.000 1.763 361 N HA 0.000 4.742 4.740 0.004 0.000 0.220 361 N CA 0.000 53.092 53.050 0.070 0.000 0.885 361 N CB 0.000 38.517 38.487 0.049 0.000 1.341 361 N HN 0.000 nan 8.380 nan 0.000 0.667