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 1y8q_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRGLPRELAE AVAGGRVLVV GAGGIGCELL KNLVLTGFSH IDLIDLDTID DATA SEQUENCE VSNLNRQFLF QKKHVGRSKA QVAKESVLQF YPKANIVAYH DSIMNPDYNV DATA SEQUENCE EFFRQFILVM NALDNRAARN HVNRMCLAAD VPLIESGTAG YLGQVTTIKK DATA SEQUENCE GVTECYECHP KPTQRTFPGA TIRNTPSEPI HCIVWAKYLF NQLFGEEDAD DATA SEQUENCE QEVSPDRADP EAAWEXXXXX XXXXXXXXXX XXXXISTKEW AKSTGYDPVK DATA SEQUENCE LFTKLFKDDI RYLLTMDKLW RKRKPPVPLD WAEVQSQXXX XXXXXXXXXX DATA SEQUENCE XLGLKDQQVL DVKSYARLFS KSIETLRVHL AEKGDGAELI WDKDDPSAMD DATA SEQUENCE FVTSAANLRM HIFSMNMKSR FDIKSMAGNI IPAIATTNAV IAGLIVLEGL DATA SEQUENCE KILSGKIDQC RTIFLNKQPN PRKKLLVPCA LDPPNPNCYV CASKPEVTVR DATA SEQUENCE LNVHKVTVLT LQDKIVKEKF AMVAPDVQIE DGKGTILISS EEGETEANNH DATA SEQUENCE KKLSEFGIRN GSRLQADDFL QDYTLLINIL HSEDLGKDVE FEVVGDA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.030 0.000 1.055 4 S CA 0.000 58.234 58.200 0.057 0.000 1.107 4 S CB 0.000 63.251 63.200 0.086 0.000 0.593 5 R N 1.848 122.368 120.500 0.033 0.000 2.328 5 R HA 0.258 4.583 4.340 -0.025 0.000 0.206 5 R C 1.318 177.626 176.300 0.014 0.000 0.990 5 R CA 0.888 56.999 56.100 0.019 0.000 1.085 5 R CB -0.717 29.596 30.300 0.021 0.000 0.998 5 R HN 0.472 nan 8.270 nan 0.000 0.484 6 G N 1.408 110.218 108.800 0.017 0.000 2.396 6 G HA2 0.006 3.951 3.960 -0.025 0.000 0.214 6 G HA3 0.006 3.951 3.960 -0.025 0.000 0.214 6 G C 0.696 175.601 174.900 0.009 0.000 1.166 6 G CA -0.103 45.005 45.100 0.014 0.000 0.793 6 G HN 0.057 nan 8.290 nan 0.000 0.533 7 L N 1.798 123.024 121.223 0.006 0.000 2.482 7 L HA 0.188 4.513 4.340 -0.025 0.000 0.273 7 L C -1.538 175.330 176.870 -0.003 0.000 1.228 7 L CA -1.123 53.718 54.840 0.001 0.000 0.827 7 L CB -0.363 41.692 42.059 -0.007 0.000 1.099 7 L HN 0.114 nan 8.230 nan 0.000 0.494 8 P HA 0.041 nan 4.420 nan 0.000 0.268 8 P C 0.604 177.898 177.300 -0.009 0.000 1.205 8 P CA -0.289 62.809 63.100 -0.004 0.000 0.771 8 P CB 0.596 32.295 31.700 -0.002 0.000 0.858 9 R N 2.288 122.783 120.500 -0.008 0.000 2.140 9 R HA -0.221 4.104 4.340 -0.025 0.000 0.250 9 R C 1.743 178.034 176.300 -0.015 0.000 1.150 9 R CA 1.753 57.846 56.100 -0.010 0.000 0.966 9 R CB -0.131 30.165 30.300 -0.007 0.000 0.869 9 R HN 0.466 nan 8.270 nan 0.000 0.445 10 E N 0.523 120.716 120.200 -0.012 0.000 2.049 10 E HA -0.250 4.085 4.350 -0.025 0.000 0.198 10 E C 1.985 178.573 176.600 -0.020 0.000 1.007 10 E CA 1.404 57.796 56.400 -0.013 0.000 0.809 10 E CB -0.412 29.284 29.700 -0.007 0.000 0.749 10 E HN 0.299 nan 8.360 nan 0.000 0.450 11 L N 0.738 121.948 121.223 -0.022 0.000 2.068 11 L HA 0.069 4.394 4.340 -0.025 0.000 0.204 11 L C 2.279 179.109 176.870 -0.066 0.000 1.076 11 L CA 1.965 56.784 54.840 -0.035 0.000 0.753 11 L CB -0.943 41.102 42.059 -0.023 0.000 0.910 11 L HN 0.055 nan 8.230 nan 0.000 0.439 12 A N -0.671 122.115 122.820 -0.057 0.000 1.997 12 A HA -0.285 4.020 4.320 -0.025 0.000 0.221 12 A C 2.161 179.699 177.584 -0.077 0.000 1.172 12 A CA 2.219 54.214 52.037 -0.070 0.000 0.645 12 A CB -0.643 18.335 19.000 -0.037 0.000 0.813 12 A HN 0.673 nan 8.150 nan 0.000 0.454 13 E N -0.755 119.412 120.200 -0.056 0.000 2.076 13 E HA 0.005 4.340 4.350 -0.025 0.000 0.190 13 E C 2.437 178.998 176.600 -0.065 0.000 0.979 13 E CA 0.704 57.075 56.400 -0.048 0.000 0.807 13 E CB -0.269 29.413 29.700 -0.030 0.000 0.761 13 E HN 0.619 nan 8.360 nan 0.000 0.454 14 A N 1.195 123.974 122.820 -0.069 0.000 1.908 14 A HA -0.158 4.147 4.320 -0.025 0.000 0.218 14 A C 2.500 180.009 177.584 -0.125 0.000 1.181 14 A CA 1.262 53.257 52.037 -0.069 0.000 0.627 14 A CB -0.725 18.247 19.000 -0.046 0.000 0.818 14 A HN 0.107 nan 8.150 nan 0.000 0.445 15 V N -0.307 119.467 119.914 -0.233 0.000 2.358 15 V HA -0.222 3.883 4.120 -0.025 0.000 0.246 15 V C 3.031 178.906 176.094 -0.366 0.000 1.047 15 V CA 1.905 63.881 62.300 -0.539 0.000 1.035 15 V CB -1.132 30.259 31.823 -0.719 0.000 0.658 15 V HN 0.622 nan 8.190 nan 0.000 0.452 16 A N 0.173 122.889 122.820 -0.173 0.000 1.930 16 A HA -0.011 4.294 4.320 -0.025 0.000 0.217 16 A C 2.199 179.819 177.584 0.061 0.000 1.175 16 A CA 1.805 53.825 52.037 -0.027 0.000 0.627 16 A CB -0.743 18.254 19.000 -0.006 0.000 0.815 16 A HN 0.563 nan 8.150 nan 0.000 0.443 17 G N -0.991 107.794 108.800 -0.025 0.000 3.126 17 G HA2 0.422 4.367 3.960 -0.025 0.000 0.224 17 G HA3 0.422 4.367 3.960 -0.025 0.000 0.224 17 G C 0.639 175.465 174.900 -0.124 0.000 1.142 17 G CA 0.539 45.582 45.100 -0.095 0.000 0.759 17 G HN 0.713 nan 8.290 nan 0.000 0.550 18 G N -0.099 108.683 108.800 -0.030 0.000 2.420 18 G HA2 0.498 4.443 3.960 -0.025 0.000 0.284 18 G HA3 0.498 4.443 3.960 -0.025 0.000 0.284 18 G C -0.528 174.448 174.900 0.127 0.000 1.177 18 G CA -0.756 44.363 45.100 0.031 0.000 0.841 18 G HN 0.271 nan 8.290 nan 0.000 0.527 19 R N 0.657 121.239 120.500 0.136 0.000 2.343 19 R HA 0.520 4.845 4.340 -0.025 0.000 0.320 19 R C -0.243 176.298 176.300 0.402 0.000 0.956 19 R CA -0.552 55.699 56.100 0.251 0.000 0.836 19 R CB 1.347 31.710 30.300 0.105 0.000 1.151 19 R HN 0.499 nan 8.270 nan 0.000 0.450 20 V N 2.380 122.515 119.914 0.367 0.000 2.881 20 V HA 0.681 4.786 4.120 -0.025 0.000 0.316 20 V C -1.156 174.863 176.094 -0.126 0.000 1.070 20 V CA -1.144 61.264 62.300 0.180 0.000 0.976 20 V CB 1.748 33.611 31.823 0.065 0.000 1.038 20 V HN 0.650 nan 8.190 nan 0.000 0.446 21 L N 3.609 124.508 121.223 -0.539 0.000 2.333 21 L HA 0.795 5.120 4.340 -0.025 0.000 0.280 21 L C -0.713 175.907 176.870 -0.416 0.000 1.004 21 L CA -0.229 54.119 54.840 -0.820 0.000 0.820 21 L CB 1.794 42.855 42.059 -1.663 0.000 1.247 21 L HN 0.645 nan 8.230 nan 0.000 0.416 22 V N 6.012 125.758 119.914 -0.281 0.000 2.378 22 V HA 0.394 4.499 4.120 -0.025 0.000 0.288 22 V C -0.362 175.640 176.094 -0.155 0.000 1.016 22 V CA -0.680 61.510 62.300 -0.183 0.000 0.840 22 V CB 1.689 33.436 31.823 -0.128 0.000 0.994 22 V HN 0.512 nan 8.190 nan 0.000 0.431 23 V N 4.612 124.443 119.914 -0.138 0.000 2.304 23 V HA 0.824 4.929 4.120 -0.025 0.000 0.262 23 V C 0.696 176.749 176.094 -0.068 0.000 1.061 23 V CA 0.356 62.592 62.300 -0.107 0.000 0.872 23 V CB 0.297 32.071 31.823 -0.081 0.000 1.077 23 V HN 1.222 nan 8.190 nan 0.000 0.480 24 G N 3.881 112.652 108.800 -0.048 0.000 2.931 24 G HA2 0.374 4.319 3.960 -0.025 0.000 0.675 24 G HA3 0.374 4.319 3.960 -0.025 0.000 0.675 24 G C -0.356 174.542 174.900 -0.004 0.000 1.339 24 G CA -0.288 44.800 45.100 -0.020 0.000 0.866 24 G HN 1.271 nan 8.290 nan 0.000 0.616 25 A N 1.297 124.138 122.820 0.034 0.000 2.855 25 A HA 0.810 5.115 4.320 -0.025 0.000 0.301 25 A C 1.243 178.907 177.584 0.133 0.000 1.076 25 A CA 1.094 53.176 52.037 0.076 0.000 1.004 25 A CB -0.123 18.956 19.000 0.131 0.000 1.152 25 A HN 2.025 nan 8.150 nan 0.000 0.531 26 G N -0.211 108.632 108.800 0.073 0.000 3.022 26 G HA2 0.426 4.371 3.960 -0.025 0.000 0.157 26 G HA3 0.426 4.371 3.960 -0.025 0.000 0.157 26 G C 1.180 176.094 174.900 0.023 0.000 1.468 26 G CA 0.396 45.546 45.100 0.084 0.000 1.058 26 G HN 0.527 nan 8.290 nan 0.000 0.581 27 G N -0.034 108.779 108.800 0.022 0.000 2.480 27 G HA2 -0.172 3.773 3.960 -0.025 0.000 0.216 27 G HA3 -0.172 3.773 3.960 -0.025 0.000 0.216 27 G C 1.752 176.654 174.900 0.003 0.000 1.200 27 G CA 1.052 46.158 45.100 0.009 0.000 0.782 27 G HN 0.406 nan 8.290 nan 0.000 0.554 28 I N 1.297 121.865 120.570 -0.004 0.000 2.252 28 I HA -0.056 4.099 4.170 -0.025 0.000 0.245 28 I C 3.096 179.202 176.117 -0.018 0.000 1.102 28 I CA 0.845 62.136 61.300 -0.014 0.000 1.385 28 I CB -0.501 37.485 38.000 -0.024 0.000 1.064 28 I HN 0.269 nan 8.210 nan 0.000 0.414 29 G N 0.319 109.106 108.800 -0.022 0.000 2.491 29 G HA2 -0.281 3.664 3.960 -0.025 0.000 0.218 29 G HA3 -0.281 3.664 3.960 -0.025 0.000 0.218 29 G C 1.715 176.592 174.900 -0.038 0.000 1.180 29 G CA 1.177 46.259 45.100 -0.031 0.000 0.774 29 G HN 0.409 nan 8.290 nan 0.000 0.562 30 C N 0.195 119.456 119.300 -0.065 0.000 2.429 30 C HA 0.017 4.462 4.460 -0.025 0.000 0.277 30 C C 2.839 177.908 174.990 0.132 0.000 1.262 30 C CA 0.909 59.861 59.018 -0.110 0.000 1.733 30 C CB -0.592 26.960 27.740 -0.313 0.000 2.010 30 C HN 0.455 nan 8.230 nan 0.000 0.483 31 E N 0.527 120.819 120.200 0.154 0.000 2.077 31 E HA -0.140 4.195 4.350 -0.025 0.000 0.193 31 E C 2.163 178.802 176.600 0.064 0.000 0.989 31 E CA 0.777 57.262 56.400 0.142 0.000 0.800 31 E CB -0.618 29.099 29.700 0.029 0.000 0.746 31 E HN 0.631 nan 8.360 nan 0.000 0.452 32 L N 0.417 121.645 121.223 0.009 0.000 2.017 32 L HA -0.201 4.125 4.340 -0.025 0.000 0.208 32 L C 2.541 179.385 176.870 -0.043 0.000 1.073 32 L CA 0.846 55.660 54.840 -0.044 0.000 0.745 32 L CB -0.240 41.775 42.059 -0.074 0.000 0.894 32 L HN 0.168 nan 8.230 nan 0.000 0.432 33 L N 0.552 121.764 121.223 -0.017 0.000 2.012 33 L HA -0.292 4.033 4.340 -0.025 0.000 0.210 33 L C 2.612 179.518 176.870 0.060 0.000 1.073 33 L CA 2.064 56.897 54.840 -0.012 0.000 0.748 33 L CB -0.683 41.361 42.059 -0.025 0.000 0.891 33 L HN 0.224 nan 8.230 nan 0.000 0.431 34 K N -0.990 119.514 120.400 0.172 0.000 2.026 34 K HA -0.198 4.107 4.320 -0.025 0.000 0.208 34 K C 1.870 178.533 176.600 0.105 0.000 1.048 34 K CA 1.680 58.138 56.287 0.286 0.000 0.929 34 K CB -0.175 32.581 32.500 0.427 0.000 0.713 34 K HN 0.382 nan 8.250 nan 0.000 0.439 35 N N 1.117 119.836 118.700 0.030 0.000 2.223 35 N HA -0.132 4.593 4.740 -0.025 0.000 0.185 35 N C 1.921 177.417 175.510 -0.023 0.000 1.016 35 N CA 1.017 54.056 53.050 -0.017 0.000 0.863 35 N CB -0.202 38.260 38.487 -0.042 0.000 0.983 35 N HN 0.234 nan 8.380 nan 0.000 0.429 36 L N 0.640 121.818 121.223 -0.076 0.000 2.027 36 L HA -0.116 4.209 4.340 -0.025 0.000 0.206 36 L C 2.366 179.277 176.870 0.067 0.000 1.074 36 L CA 0.928 55.697 54.840 -0.118 0.000 0.745 36 L CB -0.600 41.285 42.059 -0.290 0.000 0.898 36 L HN 0.063 nan 8.230 nan 0.000 0.433 37 V N -2.863 117.016 119.914 -0.058 0.000 2.548 37 V HA -0.182 3.923 4.120 -0.025 0.000 0.249 37 V C 2.148 177.990 176.094 -0.420 0.000 1.055 37 V CA 1.228 63.335 62.300 -0.321 0.000 1.065 37 V CB -0.679 30.863 31.823 -0.468 0.000 0.681 37 V HN 0.345 nan 8.190 nan 0.000 0.462 38 L N 0.426 121.562 121.223 -0.146 0.000 2.291 38 L HA -0.040 4.285 4.340 -0.025 0.000 0.214 38 L C 2.510 179.384 176.870 0.006 0.000 1.120 38 L CA 1.641 56.443 54.840 -0.063 0.000 0.799 38 L CB -0.740 41.306 42.059 -0.022 0.000 0.925 38 L HN 0.369 nan 8.230 nan 0.000 0.446 39 T N -1.053 113.539 114.554 0.063 0.000 3.081 39 T HA 0.165 4.501 4.350 -0.025 0.000 0.255 39 T C 1.329 176.092 174.700 0.104 0.000 1.113 39 T CA 0.930 63.105 62.100 0.124 0.000 1.082 39 T CB 0.509 69.516 68.868 0.232 0.000 0.939 39 T HN 0.580 nan 8.240 nan 0.000 0.506 40 G N 0.926 109.777 108.800 0.084 0.000 2.227 40 G HA2 -0.133 3.813 3.960 -0.025 0.000 0.168 40 G HA3 -0.133 3.813 3.960 -0.025 0.000 0.168 40 G C -0.097 174.792 174.900 -0.017 0.000 1.006 40 G CA -0.903 44.209 45.100 0.021 0.000 0.684 40 G HN 0.398 nan 8.290 nan 0.000 0.489 41 F N 2.479 122.419 119.950 -0.016 0.000 2.467 41 F HA 0.470 4.976 4.527 -0.035 0.000 0.362 41 F C 1.639 177.444 175.800 0.009 0.000 1.090 41 F CA 0.562 58.575 58.000 0.023 0.000 1.202 41 F CB 1.717 40.724 39.000 0.011 0.000 1.113 41 F HN 0.123 nan 8.300 nan 0.000 0.541 42 S N 0.407 116.221 115.700 0.190 0.000 2.526 42 S HA 0.143 4.598 4.470 -0.025 0.000 0.220 42 S C -0.100 174.392 174.600 -0.179 0.000 1.017 42 S CA -0.168 58.056 58.200 0.040 0.000 0.930 42 S CB -0.306 62.892 63.200 -0.004 0.000 0.856 42 S HN 0.599 nan 8.310 nan 0.000 0.497 43 H N 1.245 120.411 119.070 0.160 0.000 2.683 43 H HA 0.623 5.164 4.556 -0.026 0.000 0.270 43 H C -0.870 174.562 175.328 0.174 0.000 1.201 43 H CA -0.452 55.683 56.048 0.146 0.000 1.277 43 H CB 0.385 30.221 29.762 0.124 0.000 1.400 43 H HN 0.287 nan 8.280 nan 0.000 0.504 44 I N 1.890 122.570 120.570 0.184 0.000 2.509 44 I HA 0.290 4.445 4.170 -0.025 0.000 0.293 44 I C -0.583 175.624 176.117 0.150 0.000 1.020 44 I CA -0.818 60.568 61.300 0.143 0.000 1.088 44 I CB 2.178 40.213 38.000 0.058 0.000 1.267 44 I HN 0.381 nan 8.210 nan 0.000 0.430 45 D N 5.617 126.111 120.400 0.156 0.000 2.278 45 D HA 0.597 5.223 4.640 -0.025 0.000 0.245 45 D C -1.036 175.328 176.300 0.106 0.000 1.052 45 D CA -0.186 53.961 54.000 0.244 0.000 0.834 45 D CB 2.290 43.353 40.800 0.438 0.000 1.194 45 D HN 0.270 nan 8.370 nan 0.000 0.481 46 L N 3.647 124.978 121.223 0.180 0.000 2.381 46 L HA 0.619 4.944 4.340 -0.025 0.000 0.274 46 L C -1.389 175.588 176.870 0.178 0.000 0.988 46 L CA -0.797 54.099 54.840 0.093 0.000 0.824 46 L CB 1.462 43.547 42.059 0.043 0.000 1.263 46 L HN 0.399 nan 8.230 nan 0.000 0.410 47 I N 4.449 125.047 120.570 0.046 0.000 2.545 47 I HA 0.507 4.663 4.170 -0.025 0.000 0.292 47 I C -1.756 174.356 176.117 -0.009 0.000 1.040 47 I CA -0.147 61.162 61.300 0.015 0.000 1.068 47 I CB 1.825 39.684 38.000 -0.235 0.000 1.251 47 I HN 0.577 nan 8.210 nan 0.000 0.424 48 D N 6.224 126.645 120.400 0.035 0.000 2.886 48 D HA 0.203 4.828 4.640 -0.025 0.000 0.216 48 D C -0.292 176.070 176.300 0.103 0.000 1.256 48 D CA -0.413 53.606 54.000 0.033 0.000 0.844 48 D CB 2.126 42.935 40.800 0.015 0.000 1.669 48 D HN 0.478 nan 8.370 nan 0.000 0.513 49 L N 0.462 121.743 121.223 0.097 0.000 2.592 49 L HA 0.488 4.813 4.340 -0.025 0.000 0.227 49 L C 0.457 177.454 176.870 0.211 0.000 1.127 49 L CA 0.084 55.032 54.840 0.179 0.000 0.884 49 L CB -0.703 41.404 42.059 0.081 0.000 1.065 49 L HN 0.107 nan 8.230 nan 0.000 0.457 50 D N 0.037 120.475 120.400 0.064 0.000 2.442 50 D HA 0.591 5.217 4.640 -0.025 0.000 0.254 50 D C -0.178 176.019 176.300 -0.172 0.000 1.069 50 D CA 0.104 54.099 54.000 -0.008 0.000 1.017 50 D CB 2.117 42.898 40.800 -0.032 0.000 1.172 50 D HN 0.260 nan 8.370 nan 0.000 0.561 51 T N -1.662 112.796 114.554 -0.160 0.000 2.952 51 T HA 0.595 4.931 4.350 -0.025 0.000 0.286 51 T C 0.702 175.252 174.700 -0.250 0.000 1.024 51 T CA -0.822 61.131 62.100 -0.245 0.000 1.029 51 T CB 0.603 69.376 68.868 -0.158 0.000 1.094 51 T HN 0.266 nan 8.240 nan 0.000 0.515 52 I N 1.591 121.968 120.570 -0.323 0.000 2.533 52 I HA 0.245 4.400 4.170 -0.025 0.000 0.284 52 I C 0.218 176.246 176.117 -0.149 0.000 1.109 52 I CA -0.052 61.061 61.300 -0.312 0.000 1.412 52 I CB 0.380 38.131 38.000 -0.415 0.000 1.396 52 I HN 0.777 nan 8.210 nan 0.000 0.543 53 D N 4.312 124.658 120.400 -0.089 0.000 2.252 53 D HA 0.183 4.808 4.640 -0.025 0.000 0.245 53 D C 0.701 176.995 176.300 -0.010 0.000 1.009 53 D CA -0.650 53.320 54.000 -0.051 0.000 0.870 53 D CB 2.235 43.003 40.800 -0.053 0.000 1.251 53 D HN 0.257 nan 8.370 nan 0.000 0.460 54 V N 2.929 122.838 119.914 -0.008 0.000 2.380 54 V HA -0.226 3.879 4.120 -0.025 0.000 0.251 54 V C 1.760 177.871 176.094 0.027 0.000 1.063 54 V CA 2.908 65.216 62.300 0.013 0.000 1.055 54 V CB -0.628 31.199 31.823 0.006 0.000 0.657 54 V HN 0.743 nan 8.190 nan 0.000 0.455 55 S N -0.406 115.304 115.700 0.016 0.000 2.555 55 S HA -0.077 4.379 4.470 -0.025 0.000 0.230 55 S C 1.535 176.159 174.600 0.040 0.000 0.978 55 S CA 0.994 59.208 58.200 0.023 0.000 0.934 55 S CB -0.642 62.560 63.200 0.004 0.000 0.766 55 S HN 0.721 nan 8.310 nan 0.000 0.533 56 N N 2.022 120.759 118.700 0.061 0.000 2.354 56 N HA 0.168 4.893 4.740 -0.025 0.000 0.179 56 N C 1.438 177.022 175.510 0.123 0.000 1.021 56 N CA 0.642 53.756 53.050 0.106 0.000 0.887 56 N CB -0.525 38.072 38.487 0.183 0.000 0.974 56 N HN 0.442 nan 8.380 nan 0.000 0.437 57 L N 1.639 122.929 121.223 0.111 0.000 2.551 57 L HA -0.115 4.210 4.340 -0.025 0.000 0.230 57 L C 1.563 178.480 176.870 0.078 0.000 1.163 57 L CA 0.698 55.602 54.840 0.107 0.000 0.826 57 L CB -0.540 41.572 42.059 0.090 0.000 0.943 57 L HN 0.279 nan 8.230 nan 0.000 0.452 58 N N 1.168 119.904 118.700 0.061 0.000 2.336 58 N HA -0.110 4.615 4.740 -0.025 0.000 0.189 58 N C 1.256 176.790 175.510 0.041 0.000 1.113 58 N CA 0.288 53.365 53.050 0.045 0.000 0.858 58 N CB 0.240 38.747 38.487 0.033 0.000 0.970 58 N HN 0.543 nan 8.380 nan 0.000 0.471 59 R N -1.389 119.140 120.500 0.050 0.000 2.468 59 R HA 0.190 4.515 4.340 -0.025 0.000 0.352 59 R C -0.597 175.734 176.300 0.052 0.000 0.858 59 R CA -0.299 55.826 56.100 0.042 0.000 1.108 59 R CB -0.371 29.941 30.300 0.020 0.000 1.741 59 R HN -0.009 nan 8.270 nan 0.000 0.504 60 Q N 1.632 121.451 119.800 0.031 0.000 2.849 60 Q HA 0.202 4.527 4.340 -0.025 0.000 0.289 60 Q C -0.068 175.790 176.000 -0.237 0.000 1.012 60 Q CA -0.598 55.129 55.803 -0.127 0.000 0.899 60 Q CB 0.636 29.296 28.738 -0.129 0.000 1.235 60 Q HN 0.405 nan 8.270 nan 0.000 0.457 61 F N -0.894 118.933 119.950 -0.204 0.000 2.481 61 F HA -0.155 4.366 4.527 -0.010 0.000 0.297 61 F C 0.564 176.279 175.800 -0.141 0.000 1.095 61 F CA 0.958 58.878 58.000 -0.132 0.000 1.465 61 F CB -0.058 38.891 39.000 -0.085 0.000 1.098 61 F HN 0.295 nan 8.300 nan 0.000 0.585 62 L N -0.526 120.065 121.223 -1.054 0.000 2.558 62 L HA 0.176 4.501 4.340 -0.025 0.000 0.225 62 L C -0.095 176.621 176.870 -0.256 0.000 1.128 62 L CA -0.055 54.293 54.840 -0.819 0.000 0.868 62 L CB -0.379 41.144 42.059 -0.893 0.000 1.006 62 L HN 0.079 nan 8.230 nan 0.000 0.454 63 F N -0.675 119.234 119.950 -0.070 0.000 2.469 63 F HA 0.494 5.011 4.527 -0.017 0.000 0.332 63 F C 0.240 176.134 175.800 0.156 0.000 1.103 63 F CA -1.189 56.863 58.000 0.086 0.000 0.979 63 F CB 1.450 40.462 39.000 0.019 0.000 1.137 63 F HN -0.149 nan 8.300 nan 0.000 0.463 64 Q N 1.091 121.171 119.800 0.467 0.000 2.378 64 Q HA 0.301 4.626 4.340 -0.025 0.000 0.276 64 Q C 0.870 176.886 176.000 0.027 0.000 1.083 64 Q CA -0.859 55.016 55.803 0.119 0.000 0.856 64 Q CB 1.624 30.332 28.738 -0.050 0.000 1.383 64 Q HN 0.467 nan 8.270 nan 0.000 0.458 65 K N 1.136 121.526 120.400 -0.016 0.000 2.044 65 K HA -0.222 4.083 4.320 -0.025 0.000 0.210 65 K C 1.212 177.771 176.600 -0.068 0.000 1.049 65 K CA 2.125 58.399 56.287 -0.022 0.000 0.927 65 K CB -0.019 32.468 32.500 -0.021 0.000 0.713 65 K HN 0.562 nan 8.250 nan 0.000 0.443 66 K N -1.225 119.078 120.400 -0.161 0.000 2.519 66 K HA -0.153 4.152 4.320 -0.025 0.000 0.196 66 K C 0.858 177.367 176.600 -0.152 0.000 1.041 66 K CA 1.665 57.845 56.287 -0.178 0.000 0.954 66 K CB -0.338 32.023 32.500 -0.232 0.000 0.774 66 K HN 0.461 nan 8.250 nan 0.000 0.480 67 H N 0.083 119.142 119.070 -0.019 0.000 2.592 67 H HA 0.163 4.703 4.556 -0.026 0.000 0.265 67 H C -0.088 175.178 175.328 -0.103 0.000 0.955 67 H CA -0.623 55.391 56.048 -0.057 0.000 1.175 67 H CB 0.690 30.425 29.762 -0.045 0.000 1.433 67 H HN -0.103 nan 8.280 nan 0.000 0.537 68 V N 1.361 121.289 119.914 0.024 0.000 2.681 68 V HA -0.076 4.029 4.120 -0.025 0.000 0.306 68 V C 1.523 177.586 176.094 -0.051 0.000 1.077 68 V CA 1.774 64.055 62.300 -0.033 0.000 1.224 68 V CB 0.239 32.047 31.823 -0.025 0.000 0.879 68 V HN 0.870 nan 8.190 nan 0.000 0.494 69 G N 4.203 112.951 108.800 -0.087 0.000 2.258 69 G HA2 -0.215 3.730 3.960 -0.025 0.000 0.233 69 G HA3 -0.215 3.730 3.960 -0.025 0.000 0.233 69 G C 0.349 175.187 174.900 -0.104 0.000 1.006 69 G CA 0.179 45.230 45.100 -0.082 0.000 0.620 69 G HN 0.641 nan 8.290 nan 0.000 0.511 70 R N 0.663 121.084 120.500 -0.132 0.000 2.553 70 R HA 0.602 4.927 4.340 -0.025 0.000 0.263 70 R C 0.662 176.780 176.300 -0.303 0.000 1.066 70 R CA 0.220 56.218 56.100 -0.169 0.000 1.135 70 R CB 0.857 31.075 30.300 -0.137 0.000 1.148 70 R HN 0.298 nan 8.270 nan 0.000 0.558 71 S N 0.622 116.112 115.700 -0.350 0.000 2.525 71 S HA -0.003 4.453 4.470 -0.025 0.000 0.285 71 S C 0.928 175.240 174.600 -0.481 0.000 1.283 71 S CA -0.172 57.699 58.200 -0.548 0.000 1.072 71 S CB 0.501 63.356 63.200 -0.574 0.000 0.867 71 S HN 0.510 nan 8.310 nan 0.000 0.492 72 K N 4.026 124.119 120.400 -0.513 0.000 2.032 72 K HA -0.165 4.141 4.320 -0.025 0.000 0.209 72 K C 2.395 178.909 176.600 -0.144 0.000 1.048 72 K CA 1.602 57.585 56.287 -0.508 0.000 0.927 72 K CB -0.529 31.814 32.500 -0.262 0.000 0.712 72 K HN 0.775 nan 8.250 nan 0.000 0.441 73 A N 1.607 124.353 122.820 -0.123 0.000 1.865 73 A HA -0.226 4.080 4.320 -0.025 0.000 0.217 73 A C 2.188 179.737 177.584 -0.059 0.000 1.191 73 A CA 1.449 53.464 52.037 -0.037 0.000 0.623 73 A CB -0.426 18.575 19.000 0.000 0.000 0.826 73 A HN 0.224 nan 8.150 nan 0.000 0.444 74 Q N -0.339 119.393 119.800 -0.114 0.000 2.050 74 Q HA -0.104 4.221 4.340 -0.025 0.000 0.202 74 Q C 2.383 178.310 176.000 -0.123 0.000 0.980 74 Q CA 1.688 57.426 55.803 -0.108 0.000 0.840 74 Q CB -0.936 27.734 28.738 -0.114 0.000 0.898 74 Q HN 0.482 nan 8.270 nan 0.000 0.424 75 V N 1.373 121.181 119.914 -0.175 0.000 2.358 75 V HA -0.232 3.873 4.120 -0.025 0.000 0.246 75 V C 2.436 178.491 176.094 -0.065 0.000 1.047 75 V CA 1.600 63.771 62.300 -0.215 0.000 1.035 75 V CB -1.178 30.407 31.823 -0.395 0.000 0.658 75 V HN 0.321 nan 8.190 nan 0.000 0.452 76 A N 0.183 123.065 122.820 0.104 0.000 1.873 76 A HA -0.338 3.967 4.320 -0.025 0.000 0.218 76 A C 2.343 179.883 177.584 -0.073 0.000 1.193 76 A CA 2.552 54.619 52.037 0.050 0.000 0.629 76 A CB -0.606 18.445 19.000 0.085 0.000 0.826 76 A HN 0.550 nan 8.150 nan 0.000 0.447 77 K N -0.264 120.096 120.400 -0.065 0.000 2.044 77 K HA -0.240 4.065 4.320 -0.025 0.000 0.210 77 K C 1.940 178.473 176.600 -0.112 0.000 1.049 77 K CA 1.944 58.179 56.287 -0.087 0.000 0.927 77 K CB -0.246 32.210 32.500 -0.073 0.000 0.713 77 K HN 0.639 nan 8.250 nan 0.000 0.443 78 E N -0.028 120.107 120.200 -0.108 0.000 2.077 78 E HA -0.139 4.196 4.350 -0.025 0.000 0.193 78 E C 2.092 178.621 176.600 -0.117 0.000 0.989 78 E CA 1.594 57.931 56.400 -0.104 0.000 0.800 78 E CB 0.039 29.681 29.700 -0.097 0.000 0.746 78 E HN 0.278 nan 8.360 nan 0.000 0.452 79 S N 0.292 115.916 115.700 -0.127 0.000 2.383 79 S HA -0.113 4.342 4.470 -0.025 0.000 0.227 79 S C 2.183 176.631 174.600 -0.253 0.000 1.026 79 S CA 0.803 58.933 58.200 -0.116 0.000 0.981 79 S CB -0.077 63.056 63.200 -0.111 0.000 0.818 79 S HN 0.055 nan 8.310 nan 0.000 0.472 80 V N 1.662 121.370 119.914 -0.344 0.000 2.358 80 V HA -0.087 4.018 4.120 -0.025 0.000 0.246 80 V C 2.097 177.757 176.094 -0.722 0.000 1.047 80 V CA 1.156 63.041 62.300 -0.692 0.000 1.035 80 V CB -0.610 31.000 31.823 -0.354 0.000 0.658 80 V HN 0.331 nan 8.190 nan 0.000 0.452 81 L N -0.189 120.828 121.223 -0.344 0.000 2.450 81 L HA -0.142 4.183 4.340 -0.025 0.000 0.224 81 L C 2.361 179.114 176.870 -0.194 0.000 1.149 81 L CA 1.604 56.315 54.840 -0.217 0.000 0.816 81 L CB -0.906 41.077 42.059 -0.126 0.000 0.932 81 L HN 0.415 nan 8.230 nan 0.000 0.449 82 Q N -1.548 118.118 119.800 -0.223 0.000 2.245 82 Q HA -0.106 4.219 4.340 -0.025 0.000 0.201 82 Q C 1.375 177.393 176.000 0.029 0.000 0.955 82 Q CA 1.235 56.997 55.803 -0.068 0.000 0.870 82 Q CB 0.071 28.818 28.738 0.016 0.000 0.945 82 Q HN 0.679 nan 8.270 nan 0.000 0.461 83 F N -4.178 115.830 119.950 0.096 0.000 2.682 83 F HA 0.314 4.831 4.527 -0.015 0.000 0.308 83 F C -0.190 175.731 175.800 0.201 0.000 1.093 83 F CA -0.762 57.311 58.000 0.122 0.000 1.244 83 F CB 0.215 39.292 39.000 0.129 0.000 1.052 83 F HN -0.183 nan 8.300 nan 0.000 0.573 84 Y N 1.843 122.059 120.300 -0.140 0.000 2.517 84 Y HA 0.401 4.941 4.550 -0.016 0.000 0.328 84 Y C -2.454 173.377 175.900 -0.115 0.000 1.130 84 Y CA -2.521 55.546 58.100 -0.055 0.000 1.280 84 Y CB 0.977 39.415 38.460 -0.036 0.000 1.101 84 Y HN -0.162 nan 8.280 nan 0.000 0.610 85 P HA -0.090 nan 4.420 nan 0.000 0.220 85 P C 0.781 178.000 177.300 -0.135 0.000 1.148 85 P CA 1.445 64.471 63.100 -0.122 0.000 0.803 85 P CB 0.316 31.954 31.700 -0.104 0.000 0.782 86 K N -0.537 119.713 120.400 -0.249 0.000 2.555 86 K HA 0.169 4.474 4.320 -0.025 0.000 0.193 86 K C 0.818 177.379 176.600 -0.065 0.000 1.032 86 K CA -0.173 56.001 56.287 -0.190 0.000 1.004 86 K CB -0.202 32.129 32.500 -0.281 0.000 0.804 86 K HN 0.111 nan 8.250 nan 0.000 0.496 87 A N 1.891 124.739 122.820 0.047 0.000 2.407 87 A HA 0.146 4.451 4.320 -0.025 0.000 0.248 87 A C -0.239 177.328 177.584 -0.027 0.000 1.082 87 A CA -0.368 51.734 52.037 0.107 0.000 0.785 87 A CB 0.227 19.343 19.000 0.193 0.000 1.020 87 A HN 0.218 nan 8.150 nan 0.000 0.489 88 N N 2.206 120.849 118.700 -0.095 0.000 2.816 88 N HA 0.336 5.061 4.740 -0.025 0.000 0.236 88 N C -1.199 174.291 175.510 -0.034 0.000 1.076 88 N CA 0.128 53.117 53.050 -0.102 0.000 0.902 88 N CB 0.896 39.245 38.487 -0.230 0.000 1.149 88 N HN 0.555 nan 8.380 nan 0.000 0.506 89 I N 1.067 121.626 120.570 -0.018 0.000 2.412 89 I HA 0.386 4.541 4.170 -0.025 0.000 0.296 89 I C -0.058 176.050 176.117 -0.015 0.000 0.987 89 I CA -1.054 60.246 61.300 -0.000 0.000 1.180 89 I CB 2.071 40.057 38.000 -0.024 0.000 1.340 89 I HN -0.121 nan 8.210 nan 0.000 0.455 90 V N 5.064 124.978 119.914 -0.001 0.000 2.409 90 V HA 0.639 4.744 4.120 -0.025 0.000 0.291 90 V C 0.122 176.104 176.094 -0.188 0.000 1.020 90 V CA -0.555 61.677 62.300 -0.113 0.000 0.848 90 V CB 1.457 33.236 31.823 -0.073 0.000 0.990 90 V HN 0.831 nan 8.190 nan 0.000 0.430 91 A N 4.837 127.500 122.820 -0.261 0.000 2.317 91 A HA 0.887 5.193 4.320 -0.025 0.000 0.327 91 A C -1.417 176.012 177.584 -0.258 0.000 1.178 91 A CA -0.406 51.535 52.037 -0.159 0.000 0.817 91 A CB 0.717 19.672 19.000 -0.076 0.000 1.189 91 A HN 0.740 nan 8.150 nan 0.000 0.489 92 Y N 1.126 121.454 120.300 0.047 0.000 2.338 92 Y HA 0.388 4.922 4.550 -0.026 0.000 0.333 92 Y C 0.082 176.038 175.900 0.092 0.000 0.968 92 Y CA -0.681 57.462 58.100 0.072 0.000 1.123 92 Y CB 1.513 40.002 38.460 0.048 0.000 1.165 92 Y HN 0.786 nan 8.280 nan 0.000 0.452 93 H N 3.621 122.765 119.070 0.124 0.000 2.821 93 H HA 0.459 5.000 4.556 -0.024 0.000 0.262 93 H C -1.226 174.146 175.328 0.074 0.000 1.402 93 H CA -0.448 55.632 56.048 0.055 0.000 1.293 93 H CB -0.036 29.733 29.762 0.012 0.000 1.533 93 H HN 0.807 nan 8.280 nan 0.000 0.528 94 D N 1.164 121.682 120.400 0.197 0.000 2.792 94 D HA 0.141 4.766 4.640 -0.025 0.000 0.335 94 D C -1.113 175.220 176.300 0.054 0.000 1.353 94 D CA -0.447 53.603 54.000 0.083 0.000 0.839 94 D CB 1.647 42.553 40.800 0.176 0.000 1.396 94 D HN 0.364 nan 8.370 nan 0.000 0.479 95 S N -0.101 115.628 115.700 0.048 0.000 2.525 95 S HA 0.416 4.871 4.470 -0.025 0.000 0.290 95 S C 1.397 176.000 174.600 0.005 0.000 1.152 95 S CA -0.574 57.636 58.200 0.018 0.000 1.072 95 S CB 0.516 63.730 63.200 0.023 0.000 1.027 95 S HN 0.350 nan 8.310 nan 0.000 0.500 96 I N 3.450 123.992 120.570 -0.047 0.000 3.176 96 I HA 0.112 4.267 4.170 -0.025 0.000 0.275 96 I C 1.674 177.909 176.117 0.197 0.000 1.298 96 I CA 0.995 62.283 61.300 -0.020 0.000 1.445 96 I CB -0.605 37.439 38.000 0.074 0.000 1.075 96 I HN 0.583 nan 8.210 nan 0.000 0.482 97 M N 0.688 120.308 119.600 0.033 0.000 2.618 97 M HA 0.066 4.531 4.480 -0.025 0.000 0.240 97 M C 0.636 176.905 176.300 -0.051 0.000 1.123 97 M CA 0.091 55.263 55.300 -0.215 0.000 1.060 97 M CB -0.459 31.982 32.600 -0.265 0.000 1.535 97 M HN 0.268 nan 8.290 nan 0.000 0.507 98 N N 1.930 120.704 118.700 0.123 0.000 2.475 98 N HA 0.042 4.767 4.740 -0.025 0.000 0.267 98 N C -2.056 173.492 175.510 0.063 0.000 1.169 98 N CA -1.233 51.873 53.050 0.092 0.000 0.947 98 N CB 1.276 39.848 38.487 0.142 0.000 1.061 98 N HN -0.116 nan 8.380 nan 0.000 0.466 99 P HA -0.127 nan 4.420 nan 0.000 0.219 99 P C 0.310 177.568 177.300 -0.070 0.000 1.144 99 P CA 1.136 64.245 63.100 0.014 0.000 0.806 99 P CB 0.308 32.009 31.700 0.002 0.000 0.771 100 D N -2.168 118.071 120.400 -0.268 0.000 2.182 100 D HA -0.144 4.481 4.640 -0.025 0.000 0.201 100 D C 0.265 176.208 176.300 -0.595 0.000 0.986 100 D CA 1.041 54.749 54.000 -0.488 0.000 0.847 100 D CB -0.651 39.677 40.800 -0.787 0.000 0.942 100 D HN 0.348 nan 8.370 nan 0.000 0.467 101 Y N 1.277 121.492 120.300 -0.141 0.000 2.724 101 Y HA 0.197 4.733 4.550 -0.023 0.000 0.332 101 Y C 0.554 176.668 175.900 0.358 0.000 1.276 101 Y CA -1.245 56.754 58.100 -0.168 0.000 1.597 101 Y CB -0.642 37.620 38.460 -0.329 0.000 1.584 101 Y HN -0.079 nan 8.280 nan 0.000 0.478 102 N N -1.476 117.466 118.700 0.403 0.000 2.476 102 N HA 0.135 4.860 4.740 -0.025 0.000 0.287 102 N C 0.940 176.743 175.510 0.488 0.000 1.262 102 N CA -0.738 52.537 53.050 0.375 0.000 0.980 102 N CB 0.073 38.689 38.487 0.214 0.000 1.163 102 N HN 0.117 nan 8.380 nan 0.000 0.592 103 V N -0.372 119.711 119.914 0.281 0.000 2.324 103 V HA -0.271 3.835 4.120 -0.025 0.000 0.250 103 V C 2.389 178.638 176.094 0.260 0.000 1.060 103 V CA 2.391 64.825 62.300 0.224 0.000 1.042 103 V CB -1.016 30.877 31.823 0.116 0.000 0.650 103 V HN 0.847 nan 8.190 nan 0.000 0.450 104 E N -0.429 119.903 120.200 0.220 0.000 2.110 104 E HA -0.267 4.068 4.350 -0.025 0.000 0.193 104 E C 2.066 178.779 176.600 0.188 0.000 0.988 104 E CA 1.529 58.027 56.400 0.163 0.000 0.804 104 E CB -0.201 29.576 29.700 0.128 0.000 0.745 104 E HN 0.610 nan 8.360 nan 0.000 0.458 105 F N 0.182 120.233 119.950 0.168 0.000 2.113 105 F HA -0.118 4.394 4.527 -0.025 0.000 0.297 105 F C 1.592 177.485 175.800 0.155 0.000 1.103 105 F CA 1.319 59.404 58.000 0.142 0.000 1.248 105 F CB -0.414 38.713 39.000 0.210 0.000 0.999 105 F HN -0.004 nan 8.300 nan 0.000 0.475 106 F N 0.692 120.689 119.950 0.079 0.000 2.234 106 F HA -0.011 4.501 4.527 -0.026 0.000 0.299 106 F C 2.495 178.298 175.800 0.006 0.000 1.087 106 F CA 1.224 59.269 58.000 0.075 0.000 1.340 106 F CB -0.650 38.443 39.000 0.154 0.000 1.031 106 F HN -0.162 nan 8.300 nan 0.000 0.500 107 R N 0.201 120.769 120.500 0.114 0.000 2.293 107 R HA -0.141 4.184 4.340 -0.025 0.000 0.219 107 R C 1.776 177.990 176.300 -0.143 0.000 1.091 107 R CA 0.751 56.861 56.100 0.016 0.000 1.004 107 R CB -0.214 30.102 30.300 0.026 0.000 0.865 107 R HN 0.455 nan 8.270 nan 0.000 0.469 108 Q N -0.935 118.618 119.800 -0.412 0.000 2.378 108 Q HA -0.028 4.297 4.340 -0.025 0.000 0.205 108 Q C -0.302 175.296 176.000 -0.670 0.000 0.954 108 Q CA 0.569 55.997 55.803 -0.624 0.000 0.901 108 Q CB 0.232 28.390 28.738 -0.967 0.000 0.981 108 Q HN 0.168 nan 8.270 nan 0.000 0.483 109 F N 0.021 119.893 119.950 -0.130 0.000 2.397 109 F HA 0.230 4.742 4.527 -0.024 0.000 0.331 109 F C 1.341 177.125 175.800 -0.027 0.000 1.090 109 F CA -1.025 56.923 58.000 -0.086 0.000 1.065 109 F CB 0.774 39.694 39.000 -0.134 0.000 1.184 109 F HN -0.136 nan 8.300 nan 0.000 0.499 110 I N -0.635 120.046 120.570 0.184 0.000 3.228 110 I HA 0.296 4.451 4.170 -0.025 0.000 0.279 110 I C -0.409 175.788 176.117 0.133 0.000 1.221 110 I CA 0.549 61.923 61.300 0.123 0.000 1.458 110 I CB 0.542 38.605 38.000 0.106 0.000 1.105 110 I HN 0.366 nan 8.210 nan 0.000 0.445 111 L N 1.144 122.461 121.223 0.157 0.000 2.482 111 L HA 0.649 4.974 4.340 -0.025 0.000 0.263 111 L C -1.236 175.641 176.870 0.012 0.000 0.957 111 L CA -0.607 54.286 54.840 0.087 0.000 0.836 111 L CB 2.285 44.395 42.059 0.085 0.000 1.324 111 L HN -0.154 nan 8.230 nan 0.000 0.406 112 V N 5.216 125.118 119.914 -0.020 0.000 2.555 112 V HA 0.624 4.729 4.120 -0.025 0.000 0.302 112 V C -0.350 175.689 176.094 -0.092 0.000 1.038 112 V CA -0.407 61.833 62.300 -0.100 0.000 0.887 112 V CB 1.885 33.701 31.823 -0.013 0.000 0.991 112 V HN 0.788 nan 8.190 nan 0.000 0.434 113 M N 3.972 123.491 119.600 -0.135 0.000 2.142 113 M HA 0.472 4.937 4.480 -0.025 0.000 0.299 113 M C -0.762 175.471 176.300 -0.110 0.000 0.960 113 M CA -0.476 54.754 55.300 -0.116 0.000 0.920 113 M CB 1.744 34.262 32.600 -0.136 0.000 1.541 113 M HN 0.481 nan 8.290 nan 0.000 0.429 114 N N 2.081 120.722 118.700 -0.098 0.000 2.488 114 N HA 0.565 5.290 4.740 -0.025 0.000 0.274 114 N C -0.549 174.909 175.510 -0.087 0.000 1.111 114 N CA 0.035 53.025 53.050 -0.100 0.000 0.974 114 N CB 1.397 39.804 38.487 -0.133 0.000 1.089 114 N HN 0.782 nan 8.380 nan 0.000 0.465 115 A N 3.361 126.137 122.820 -0.073 0.000 2.992 115 A HA 0.341 4.646 4.320 -0.025 0.000 0.263 115 A C -0.399 177.162 177.584 -0.038 0.000 0.928 115 A CA -0.385 51.621 52.037 -0.053 0.000 1.061 115 A CB -0.271 18.701 19.000 -0.048 0.000 1.173 115 A HN 0.524 nan 8.150 nan 0.000 0.482 116 L N -0.226 120.968 121.223 -0.048 0.000 2.365 116 L HA 0.533 4.858 4.340 -0.025 0.000 0.267 116 L C 0.636 177.496 176.870 -0.017 0.000 1.033 116 L CA -0.708 54.112 54.840 -0.032 0.000 0.802 116 L CB 1.506 43.537 42.059 -0.047 0.000 1.267 116 L HN 0.493 nan 8.230 nan 0.000 0.457 117 D N -1.914 118.487 120.400 0.002 0.000 2.527 117 D HA 0.026 4.651 4.640 -0.025 0.000 0.224 117 D C -0.106 176.214 176.300 0.033 0.000 1.217 117 D CA -0.169 53.842 54.000 0.019 0.000 0.819 117 D CB 0.114 40.927 40.800 0.021 0.000 1.061 117 D HN 0.316 nan 8.370 nan 0.000 0.515 118 N N 1.019 119.736 118.700 0.028 0.000 2.407 118 N HA 0.175 4.900 4.740 -0.025 0.000 0.277 118 N C 0.713 176.258 175.510 0.058 0.000 0.995 118 N CA -0.312 52.765 53.050 0.045 0.000 0.903 118 N CB 2.176 40.687 38.487 0.039 0.000 1.218 118 N HN -0.175 nan 8.380 nan 0.000 0.487 119 R N 4.061 124.617 120.500 0.093 0.000 2.083 119 R HA -0.058 4.267 4.340 -0.025 0.000 0.237 119 R C 1.834 178.217 176.300 0.138 0.000 1.137 119 R CA 2.396 58.584 56.100 0.146 0.000 0.951 119 R CB -0.755 29.633 30.300 0.147 0.000 0.851 119 R HN 0.709 nan 8.270 nan 0.000 0.434 120 A N 0.058 122.942 122.820 0.107 0.000 1.908 120 A HA -0.105 4.200 4.320 -0.025 0.000 0.218 120 A C 2.376 180.022 177.584 0.104 0.000 1.181 120 A CA 2.019 54.119 52.037 0.104 0.000 0.627 120 A CB -1.102 17.944 19.000 0.077 0.000 0.818 120 A HN 0.519 nan 8.150 nan 0.000 0.445 121 A N -0.617 122.248 122.820 0.075 0.000 1.930 121 A HA -0.092 4.213 4.320 -0.025 0.000 0.217 121 A C 2.228 179.847 177.584 0.058 0.000 1.175 121 A CA 1.430 53.515 52.037 0.080 0.000 0.627 121 A CB -0.391 18.635 19.000 0.043 0.000 0.815 121 A HN 0.541 nan 8.150 nan 0.000 0.443 122 R N -0.140 120.346 120.500 -0.023 0.000 2.073 122 R HA -0.101 4.224 4.340 -0.025 0.000 0.234 122 R C 1.878 178.108 176.300 -0.117 0.000 1.134 122 R CA 1.512 57.484 56.100 -0.213 0.000 0.952 122 R CB -0.317 29.689 30.300 -0.490 0.000 0.850 122 R HN 0.498 nan 8.270 nan 0.000 0.433 123 N N -0.015 118.736 118.700 0.085 0.000 2.149 123 N HA -0.199 4.526 4.740 -0.025 0.000 0.188 123 N C 1.649 177.193 175.510 0.056 0.000 1.019 123 N CA 1.401 54.535 53.050 0.139 0.000 0.857 123 N CB -0.426 38.166 38.487 0.175 0.000 0.997 123 N HN 0.355 nan 8.380 nan 0.000 0.426 124 H N 0.753 119.818 119.070 -0.008 0.000 2.299 124 H HA 0.056 4.597 4.556 -0.025 0.000 0.302 124 H C 1.925 177.200 175.328 -0.088 0.000 1.078 124 H CA 1.395 57.426 56.048 -0.027 0.000 1.323 124 H CB -0.258 29.513 29.762 0.015 0.000 1.381 124 H HN -0.103 nan 8.280 nan 0.000 0.498 125 V N 1.011 120.864 119.914 -0.101 0.000 2.407 125 V HA -0.266 3.839 4.120 -0.025 0.000 0.248 125 V C 2.340 178.288 176.094 -0.243 0.000 1.055 125 V CA 2.001 64.199 62.300 -0.170 0.000 1.049 125 V CB -0.791 31.026 31.823 -0.010 0.000 0.662 125 V HN 0.548 nan 8.190 nan 0.000 0.455 126 N N 0.643 119.239 118.700 -0.175 0.000 2.069 126 N HA -0.214 4.511 4.740 -0.025 0.000 0.191 126 N C 1.960 177.351 175.510 -0.197 0.000 1.031 126 N CA 1.904 54.873 53.050 -0.136 0.000 0.852 126 N CB -0.199 38.270 38.487 -0.028 0.000 1.018 126 N HN 0.436 nan 8.380 nan 0.000 0.423 127 R N -0.760 119.588 120.500 -0.254 0.000 2.075 127 R HA -0.023 4.302 4.340 -0.025 0.000 0.232 127 R C 2.174 178.273 176.300 -0.336 0.000 1.126 127 R CA 1.430 57.356 56.100 -0.290 0.000 0.963 127 R CB -0.273 29.846 30.300 -0.301 0.000 0.858 127 R HN 0.312 nan 8.270 nan 0.000 0.435 128 M N 0.238 119.516 119.600 -0.537 0.000 2.149 128 M HA -0.193 4.272 4.480 -0.025 0.000 0.261 128 M C 2.391 178.358 176.300 -0.555 0.000 1.064 128 M CA 1.380 56.237 55.300 -0.738 0.000 1.102 128 M CB -1.093 30.602 32.600 -1.507 0.000 1.369 128 M HN 0.261 nan 8.290 nan 0.000 0.408 129 C N 0.011 119.070 119.300 -0.400 0.000 2.457 129 C HA -0.054 4.391 4.460 -0.025 0.000 0.278 129 C C 2.935 177.867 174.990 -0.097 0.000 1.309 129 C CA 0.319 59.244 59.018 -0.154 0.000 1.735 129 C CB -1.088 26.610 27.740 -0.069 0.000 1.992 129 C HN 0.500 nan 8.230 nan 0.000 0.493 130 L N 1.075 122.225 121.223 -0.121 0.000 2.046 130 L HA -0.139 4.186 4.340 -0.025 0.000 0.208 130 L C 2.876 179.709 176.870 -0.062 0.000 1.077 130 L CA 1.668 56.459 54.840 -0.080 0.000 0.747 130 L CB -0.765 41.236 42.059 -0.097 0.000 0.896 130 L HN 0.323 nan 8.230 nan 0.000 0.432 131 A N -0.119 122.649 122.820 -0.087 0.000 1.930 131 A HA -0.055 4.250 4.320 -0.025 0.000 0.217 131 A C 2.341 179.915 177.584 -0.017 0.000 1.175 131 A CA 1.558 53.567 52.037 -0.048 0.000 0.627 131 A CB -0.514 18.449 19.000 -0.062 0.000 0.815 131 A HN 0.388 nan 8.150 nan 0.000 0.443 132 A N -1.404 121.403 122.820 -0.021 0.000 2.218 132 A HA 0.303 4.608 4.320 -0.025 0.000 0.209 132 A C 0.733 178.340 177.584 0.039 0.000 1.168 132 A CA 0.992 53.053 52.037 0.040 0.000 0.804 132 A CB -0.339 18.729 19.000 0.114 0.000 0.834 132 A HN 0.546 nan 8.150 nan 0.000 0.482 133 D N -1.052 119.357 120.400 0.015 0.000 2.697 133 D HA -0.125 4.500 4.640 -0.025 0.000 0.238 133 D C -0.792 175.529 176.300 0.035 0.000 1.152 133 D CA 0.854 54.864 54.000 0.017 0.000 0.666 133 D CB -1.452 39.358 40.800 0.017 0.000 1.037 133 D HN 0.186 nan 8.370 nan 0.000 0.423 134 V N 2.013 121.956 119.914 0.048 0.000 2.540 134 V HA 0.544 4.649 4.120 -0.025 0.000 0.302 134 V C -1.743 174.383 176.094 0.053 0.000 1.035 134 V CA -1.404 60.939 62.300 0.073 0.000 0.873 134 V CB 2.061 33.967 31.823 0.137 0.000 0.992 134 V HN 0.148 nan 8.190 nan 0.000 0.428 135 P HA 0.118 nan 4.420 nan 0.000 0.264 135 P C -0.955 176.360 177.300 0.025 0.000 1.193 135 P CA -0.085 63.033 63.100 0.030 0.000 0.763 135 P CB 1.229 32.949 31.700 0.032 0.000 0.810 136 L N 5.005 126.233 121.223 0.008 0.000 2.333 136 L HA 0.483 4.808 4.340 -0.025 0.000 0.280 136 L C -0.634 176.223 176.870 -0.022 0.000 1.004 136 L CA -0.720 54.115 54.840 -0.008 0.000 0.820 136 L CB 1.070 43.119 42.059 -0.017 0.000 1.247 136 L HN 0.237 nan 8.230 nan 0.000 0.416 137 I N 4.213 124.761 120.570 -0.037 0.000 2.307 137 I HA 0.341 4.496 4.170 -0.025 0.000 0.289 137 I C -0.271 175.809 176.117 -0.061 0.000 1.021 137 I CA -0.533 60.739 61.300 -0.045 0.000 1.224 137 I CB 1.397 39.365 38.000 -0.053 0.000 1.376 137 I HN 0.616 nan 8.210 nan 0.000 0.470 138 E N 5.102 125.270 120.200 -0.053 0.000 2.216 138 E HA 0.575 4.910 4.350 -0.025 0.000 0.279 138 E C -1.197 175.371 176.600 -0.053 0.000 0.997 138 E CA -0.169 56.190 56.400 -0.068 0.000 0.817 138 E CB 1.335 31.017 29.700 -0.030 0.000 1.096 138 E HN 0.550 nan 8.360 nan 0.000 0.393 139 S N 1.298 116.963 115.700 -0.059 0.000 2.638 139 S HA 0.961 5.416 4.470 -0.025 0.000 0.274 139 S C -0.820 173.766 174.600 -0.023 0.000 1.157 139 S CA -0.448 57.725 58.200 -0.043 0.000 0.826 139 S CB 1.912 65.081 63.200 -0.052 0.000 1.139 139 S HN 0.709 nan 8.310 nan 0.000 0.474 140 G N 0.713 109.508 108.800 -0.009 0.000 2.655 140 G HA2 0.599 4.544 3.960 -0.025 0.000 0.296 140 G HA3 0.599 4.544 3.960 -0.025 0.000 0.296 140 G C -1.172 173.738 174.900 0.018 0.000 1.485 140 G CA -0.332 44.775 45.100 0.012 0.000 0.869 140 G HN 0.876 nan 8.290 nan 0.000 0.540 141 T N -2.073 112.493 114.554 0.019 0.000 2.906 141 T HA 0.927 5.262 4.350 -0.025 0.000 0.295 141 T C -0.414 174.300 174.700 0.023 0.000 1.075 141 T CA -0.442 61.671 62.100 0.021 0.000 1.005 141 T CB 2.253 71.125 68.868 0.006 0.000 1.136 141 T HN 2.259 nan 8.240 nan 0.000 0.498 142 A N 0.511 123.345 122.820 0.024 0.000 2.522 142 A HA 0.752 5.057 4.320 -0.025 0.000 0.290 142 A C 0.675 178.263 177.584 0.006 0.000 1.047 142 A CA 0.172 52.219 52.037 0.018 0.000 0.935 142 A CB 0.265 19.288 19.000 0.039 0.000 1.451 142 A HN 2.387 nan 8.150 nan 0.000 0.398 143 G N 1.464 110.233 108.800 -0.052 0.000 2.565 143 G HA2 -0.362 3.583 3.960 -0.025 0.000 0.295 143 G HA3 -0.362 3.583 3.960 -0.025 0.000 0.295 143 G C 0.639 175.424 174.900 -0.193 0.000 1.165 143 G CA 1.234 46.246 45.100 -0.147 0.000 0.977 143 G HN 1.319 nan 8.290 nan 0.000 0.546 144 Y N 1.128 121.446 120.300 0.030 0.000 2.482 144 Y HA 0.489 5.022 4.550 -0.029 0.000 0.270 144 Y C 1.671 177.591 175.900 0.033 0.000 1.152 144 Y CA -0.011 58.105 58.100 0.027 0.000 1.292 144 Y CB 0.165 38.639 38.460 0.024 0.000 1.070 144 Y HN 0.245 nan 8.280 nan 0.000 0.528 145 L N -0.465 120.853 121.223 0.158 0.000 2.375 145 L HA 0.755 5.080 4.340 -0.025 0.000 0.268 145 L C 0.522 177.449 176.870 0.095 0.000 1.058 145 L CA -0.512 54.405 54.840 0.129 0.000 0.803 145 L CB 1.378 43.510 42.059 0.122 0.000 1.212 145 L HN 0.109 nan 8.230 nan 0.000 0.451 146 G N 0.865 109.727 108.800 0.103 0.000 2.506 146 G HA2 0.573 4.519 3.960 -0.025 0.000 0.292 146 G HA3 0.573 4.519 3.960 -0.025 0.000 0.292 146 G C -2.208 172.724 174.900 0.054 0.000 1.425 146 G CA -0.485 44.655 45.100 0.067 0.000 0.788 146 G HN 0.613 nan 8.290 nan 0.000 0.490 147 Q N -1.583 118.206 119.800 -0.018 0.000 2.578 147 Q HA 0.715 5.040 4.340 -0.025 0.000 0.284 147 Q C -1.962 173.954 176.000 -0.139 0.000 0.960 147 Q CA -1.083 54.635 55.803 -0.143 0.000 0.809 147 Q CB 2.316 30.874 28.738 -0.300 0.000 1.462 147 Q HN 0.680 nan 8.270 nan 0.000 0.392 148 V N 0.612 120.411 119.914 -0.192 0.000 2.876 148 V HA 0.868 4.973 4.120 -0.025 0.000 0.312 148 V C -0.745 175.254 176.094 -0.158 0.000 1.085 148 V CA -0.357 61.864 62.300 -0.132 0.000 0.945 148 V CB 2.010 33.777 31.823 -0.094 0.000 1.017 148 V HN 0.940 nan 8.190 nan 0.000 0.428 149 T N 1.694 116.188 114.554 -0.100 0.000 2.840 149 T HA 0.527 4.862 4.350 -0.025 0.000 0.317 149 T C -1.002 173.674 174.700 -0.039 0.000 1.401 149 T CA -0.179 61.873 62.100 -0.079 0.000 1.028 149 T CB 2.065 70.886 68.868 -0.078 0.000 1.317 149 T HN 0.721 nan 8.240 nan 0.000 0.495 150 T N 3.063 117.603 114.554 -0.024 0.000 2.855 150 T HA 0.721 5.056 4.350 -0.025 0.000 0.281 150 T C -0.551 174.149 174.700 0.001 0.000 1.007 150 T CA -0.475 61.619 62.100 -0.011 0.000 1.009 150 T CB 0.601 69.464 68.868 -0.007 0.000 0.983 150 T HN 0.461 nan 8.240 nan 0.000 0.455 151 I N 2.703 123.274 120.570 0.002 0.000 2.466 151 I HA 0.519 4.674 4.170 -0.025 0.000 0.289 151 I C -0.285 175.833 176.117 0.001 0.000 1.026 151 I CA -0.720 60.584 61.300 0.005 0.000 1.078 151 I CB 1.870 39.876 38.000 0.010 0.000 1.249 151 I HN 0.346 nan 8.210 nan 0.000 0.429 152 K N 6.527 126.927 120.400 0.000 0.000 2.581 152 K HA 0.289 4.594 4.320 -0.025 0.000 0.249 152 K C -0.809 175.788 176.600 -0.003 0.000 0.966 152 K CA -0.808 55.480 56.287 0.001 0.000 0.811 152 K CB 1.889 34.394 32.500 0.007 0.000 1.223 152 K HN 0.472 nan 8.250 nan 0.000 0.438 153 K N 1.973 122.369 120.400 -0.008 0.000 2.530 153 K HA -0.069 4.236 4.320 -0.025 0.000 0.280 153 K C 0.724 177.321 176.600 -0.005 0.000 1.004 153 K CA 1.988 58.269 56.287 -0.011 0.000 1.071 153 K CB 0.031 32.525 32.500 -0.011 0.000 0.876 153 K HN 0.881 nan 8.250 nan 0.000 0.487 154 G N 1.985 110.781 108.800 -0.007 0.000 2.186 154 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.266 154 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.266 154 G C 0.439 175.340 174.900 0.001 0.000 0.982 154 G CA 0.551 45.650 45.100 -0.003 0.000 0.670 154 G HN 0.471 nan 8.290 nan 0.000 0.533 155 V N -0.661 119.253 119.914 0.001 0.000 3.103 155 V HA 0.347 4.452 4.120 -0.025 0.000 0.229 155 V C 1.369 177.467 176.094 0.006 0.000 1.304 155 V CA 1.971 64.275 62.300 0.005 0.000 1.298 155 V CB 0.648 32.475 31.823 0.007 0.000 1.093 155 V HN 0.997 nan 8.190 nan 0.000 0.489 156 T N -0.677 113.880 114.554 0.004 0.000 2.888 156 T HA 0.567 4.902 4.350 -0.025 0.000 0.288 156 T C -0.475 174.226 174.700 0.001 0.000 1.063 156 T CA -0.604 61.501 62.100 0.008 0.000 1.010 156 T CB 2.131 71.005 68.868 0.011 0.000 1.214 156 T HN 0.492 nan 8.240 nan 0.000 0.533 157 E N -0.211 119.994 120.200 0.009 0.000 2.392 157 E HA 0.433 4.768 4.350 -0.025 0.000 0.259 157 E C 0.435 177.027 176.600 -0.013 0.000 1.108 157 E CA -1.150 55.244 56.400 -0.010 0.000 0.916 157 E CB 0.335 30.044 29.700 0.015 0.000 0.989 157 E HN 0.921 nan 8.360 nan 0.000 0.432 158 C N 0.880 120.154 119.300 -0.043 0.000 2.365 158 C HA 0.272 4.717 4.460 -0.025 0.000 0.374 158 C C 1.498 176.493 174.990 0.008 0.000 1.318 158 C CA -0.804 58.202 59.018 -0.021 0.000 2.239 158 C CB -0.259 27.445 27.740 -0.060 0.000 2.144 158 C HN 0.931 nan 8.230 nan 0.000 0.581 159 Y N 0.723 120.973 120.300 -0.082 0.000 2.384 159 Y HA -0.030 4.505 4.550 -0.025 0.000 0.289 159 Y C 2.188 178.042 175.900 -0.076 0.000 1.152 159 Y CA 2.270 60.332 58.100 -0.063 0.000 1.258 159 Y CB -0.211 38.215 38.460 -0.056 0.000 0.979 159 Y HN 0.805 nan 8.280 nan 0.000 0.549 160 E N -2.250 117.856 120.200 -0.158 0.000 2.481 160 E HA 0.017 4.352 4.350 -0.025 0.000 0.198 160 E C 1.916 178.309 176.600 -0.345 0.000 1.027 160 E CA 0.122 56.355 56.400 -0.278 0.000 0.900 160 E CB -0.155 29.398 29.700 -0.246 0.000 0.993 160 E HN 0.384 nan 8.360 nan 0.000 0.482 161 C N 0.249 119.363 119.300 -0.309 0.000 2.413 161 C HA -0.120 4.325 4.460 -0.025 0.000 0.277 161 C C 0.839 175.437 174.990 -0.653 0.000 1.265 161 C CA 1.020 59.776 59.018 -0.438 0.000 1.752 161 C CB -0.756 26.773 27.740 -0.352 0.000 1.998 161 C HN 0.421 nan 8.230 nan 0.000 0.489 162 H N -0.834 118.147 119.070 -0.149 0.000 2.538 162 H HA 0.261 4.802 4.556 -0.025 0.000 0.239 162 H C -2.301 172.931 175.328 -0.161 0.000 1.401 162 H CA -1.086 54.893 56.048 -0.115 0.000 1.499 162 H CB 0.232 29.952 29.762 -0.070 0.000 1.624 162 H HN 0.337 nan 8.280 nan 0.000 0.524 163 P HA 0.094 nan 4.420 nan 0.000 0.272 163 P C -0.378 176.881 177.300 -0.069 0.000 1.223 163 P CA -0.412 62.595 63.100 -0.156 0.000 0.784 163 P CB 1.724 33.360 31.700 -0.106 0.000 0.923 164 K N 2.012 122.364 120.400 -0.080 0.000 2.154 164 K HA 0.345 4.650 4.320 -0.025 0.000 0.264 164 K C -1.998 174.603 176.600 0.001 0.000 1.008 164 K CA -1.493 54.782 56.287 -0.020 0.000 0.937 164 K CB -0.488 32.011 32.500 -0.001 0.000 1.002 164 K HN 0.381 nan 8.250 nan 0.000 0.469 165 P HA -0.124 nan 4.420 nan 0.000 0.264 165 P C -0.280 177.025 177.300 0.009 0.000 1.173 165 P CA 0.324 63.428 63.100 0.008 0.000 0.761 165 P CB 0.424 32.126 31.700 0.004 0.000 0.794 166 T N 2.512 117.068 114.554 0.004 0.000 2.868 166 T HA 0.067 4.402 4.350 -0.025 0.000 0.292 166 T C 0.191 174.883 174.700 -0.014 0.000 1.028 166 T CA -0.720 61.382 62.100 0.003 0.000 1.059 166 T CB 0.163 69.030 68.868 -0.001 0.000 0.991 166 T HN 0.219 nan 8.240 nan 0.000 0.531 167 Q N 2.275 122.071 119.800 -0.007 0.000 2.369 167 Q HA 0.011 4.336 4.340 -0.025 0.000 0.295 167 Q C 0.667 176.619 176.000 -0.080 0.000 1.075 167 Q CA 0.079 55.869 55.803 -0.021 0.000 0.941 167 Q CB 0.294 29.034 28.738 0.003 0.000 1.260 167 Q HN 0.636 nan 8.270 nan 0.000 0.417 168 R N 0.905 121.333 120.500 -0.119 0.000 2.623 168 R HA 0.155 4.480 4.340 -0.025 0.000 0.271 168 R C -0.275 175.760 176.300 -0.442 0.000 1.043 168 R CA 0.123 56.056 56.100 -0.279 0.000 1.083 168 R CB 0.145 30.270 30.300 -0.291 0.000 0.974 168 R HN 0.510 nan 8.270 nan 0.000 0.436 169 T N 1.821 116.032 114.554 -0.572 0.000 2.924 169 T HA 0.716 5.051 4.350 -0.025 0.000 0.291 169 T C -1.422 172.825 174.700 -0.755 0.000 1.045 169 T CA -0.619 61.188 62.100 -0.489 0.000 1.015 169 T CB 0.598 69.341 68.868 -0.209 0.000 1.103 169 T HN 0.433 nan 8.240 nan 0.000 0.496 170 F N 2.590 122.575 119.950 0.057 0.000 2.562 170 F HA 0.446 4.958 4.527 -0.025 0.000 0.319 170 F C -2.100 173.721 175.800 0.035 0.000 1.154 170 F CA -1.959 56.070 58.000 0.049 0.000 0.931 170 F CB 1.633 40.681 39.000 0.079 0.000 1.198 170 F HN 0.402 nan 8.300 nan 0.000 0.444 171 P HA 0.055 nan 4.420 nan 0.000 0.265 171 P C 0.907 178.264 177.300 0.095 0.000 1.187 171 P CA 0.388 63.536 63.100 0.081 0.000 0.766 171 P CB 0.856 32.575 31.700 0.031 0.000 0.820 172 G N 2.818 111.668 108.800 0.084 0.000 2.586 172 G HA2 -0.351 3.594 3.960 -0.025 0.000 0.218 172 G HA3 -0.351 3.594 3.960 -0.025 0.000 0.218 172 G C 1.539 176.480 174.900 0.068 0.000 1.216 172 G CA 0.997 46.157 45.100 0.099 0.000 0.786 172 G HN 0.588 nan 8.290 nan 0.000 0.583 173 A N -0.148 122.685 122.820 0.021 0.000 2.009 173 A HA -0.153 4.152 4.320 -0.025 0.000 0.222 173 A C 2.511 180.073 177.584 -0.038 0.000 1.175 173 A CA 2.824 54.853 52.037 -0.013 0.000 0.651 173 A CB -1.038 17.933 19.000 -0.049 0.000 0.815 173 A HN 0.393 nan 8.150 nan 0.000 0.459 174 T N 0.114 114.631 114.554 -0.063 0.000 2.732 174 T HA -0.052 4.283 4.350 -0.025 0.000 0.261 174 T C 1.811 176.388 174.700 -0.205 0.000 1.040 174 T CA 1.333 63.329 62.100 -0.173 0.000 1.145 174 T CB -0.240 68.472 68.868 -0.260 0.000 0.866 174 T HN 0.351 nan 8.240 nan 0.000 0.427 175 I N 1.373 121.887 120.570 -0.093 0.000 2.252 175 I HA -0.067 4.088 4.170 -0.025 0.000 0.245 175 I C 2.560 178.724 176.117 0.078 0.000 1.102 175 I CA 1.257 62.551 61.300 -0.010 0.000 1.385 175 I CB -1.034 37.072 38.000 0.176 0.000 1.064 175 I HN 0.189 nan 8.210 nan 0.000 0.414 176 R N 1.140 121.723 120.500 0.139 0.000 2.070 176 R HA -0.089 4.236 4.340 -0.025 0.000 0.227 176 R C 1.890 178.264 176.300 0.123 0.000 1.147 176 R CA 1.344 57.553 56.100 0.182 0.000 0.924 176 R CB -0.737 29.656 30.300 0.155 0.000 0.827 176 R HN 0.469 nan 8.270 nan 0.000 0.431 177 N N 0.013 118.758 118.700 0.075 0.000 2.420 177 N HA -0.042 4.683 4.740 -0.025 0.000 0.185 177 N C 0.607 176.217 175.510 0.168 0.000 1.033 177 N CA 1.272 54.388 53.050 0.110 0.000 0.879 177 N CB 0.040 38.524 38.487 -0.004 0.000 1.071 177 N HN 0.261 nan 8.380 nan 0.000 0.437 178 T N 1.031 115.598 114.554 0.023 0.000 3.378 178 T HA 0.359 4.694 4.350 -0.025 0.000 0.359 178 T C -2.878 171.769 174.700 -0.087 0.000 1.815 178 T CA -1.741 60.395 62.100 0.059 0.000 1.509 178 T CB 1.291 70.141 68.868 -0.031 0.000 1.049 178 T HN -0.017 nan 8.240 nan 0.000 0.705 179 P HA 0.295 nan 4.420 nan 0.000 0.285 179 P C 0.342 177.559 177.300 -0.138 0.000 1.259 179 P CA -0.491 62.400 63.100 -0.348 0.000 0.794 179 P CB 1.522 32.856 31.700 -0.610 0.000 0.940 180 S N 0.412 116.179 115.700 0.112 0.000 2.733 180 S HA 0.253 4.708 4.470 -0.025 0.000 0.247 180 S C 0.256 174.901 174.600 0.075 0.000 1.043 180 S CA -0.326 57.942 58.200 0.114 0.000 1.066 180 S CB 0.268 63.538 63.200 0.115 0.000 1.045 180 S HN 0.337 nan 8.310 nan 0.000 0.586 181 E N 1.119 121.347 120.200 0.047 0.000 2.367 181 E HA 0.395 4.730 4.350 -0.025 0.000 0.273 181 E C -2.550 173.860 176.600 -0.315 0.000 0.903 181 E CA -2.118 54.114 56.400 -0.281 0.000 0.764 181 E CB 1.987 31.292 29.700 -0.658 0.000 1.252 181 E HN -0.185 nan 8.360 nan 0.000 0.446 182 P HA -0.134 nan 4.420 nan 0.000 0.216 182 P C 1.495 178.659 177.300 -0.227 0.000 1.153 182 P CA 0.799 63.793 63.100 -0.177 0.000 0.858 182 P CB 0.222 31.852 31.700 -0.117 0.000 0.789 183 I N -1.041 119.330 120.570 -0.332 0.000 2.335 183 I HA -0.262 3.893 4.170 -0.025 0.000 0.251 183 I C 1.955 177.808 176.117 -0.440 0.000 1.129 183 I CA 1.785 62.871 61.300 -0.358 0.000 1.402 183 I CB -0.771 36.993 38.000 -0.395 0.000 1.069 183 I HN 0.061 nan 8.210 nan 0.000 0.424 184 H N -1.438 117.354 119.070 -0.464 0.000 2.389 184 H HA -0.127 4.414 4.556 -0.025 0.000 0.299 184 H C 2.367 177.527 175.328 -0.281 0.000 1.081 184 H CA 1.377 57.137 56.048 -0.479 0.000 1.345 184 H CB -0.230 29.275 29.762 -0.428 0.000 1.393 184 H HN 0.400 nan 8.280 nan 0.000 0.520 185 C N 0.440 119.667 119.300 -0.122 0.000 2.466 185 C HA -0.077 4.368 4.460 -0.025 0.000 0.278 185 C C 2.702 177.725 174.990 0.054 0.000 1.288 185 C CA 0.423 59.398 59.018 -0.070 0.000 1.722 185 C CB -0.703 26.966 27.740 -0.118 0.000 2.017 185 C HN 0.504 nan 8.230 nan 0.000 0.488 186 I N 0.880 121.424 120.570 -0.043 0.000 2.163 186 I HA -0.196 3.960 4.170 -0.025 0.000 0.243 186 I C 2.431 178.484 176.117 -0.106 0.000 1.085 186 I CA 1.518 62.788 61.300 -0.051 0.000 1.347 186 I CB -0.655 37.293 38.000 -0.087 0.000 1.044 186 I HN 0.140 nan 8.210 nan 0.000 0.408 187 V N -0.122 119.685 119.914 -0.178 0.000 2.392 187 V HA -0.294 3.812 4.120 -0.025 0.000 0.249 187 V C 2.104 177.902 176.094 -0.493 0.000 1.059 187 V CA 1.997 64.077 62.300 -0.366 0.000 1.051 187 V CB -0.739 30.878 31.823 -0.344 0.000 0.658 187 V HN 0.624 nan 8.190 nan 0.000 0.455 188 W N 0.989 122.080 121.300 -0.348 0.000 2.379 188 W HA -0.152 4.493 4.660 -0.025 0.000 0.307 188 W C 2.471 178.988 176.519 -0.003 0.000 1.200 188 W CA 2.008 59.266 57.345 -0.145 0.000 1.297 188 W CB -0.371 29.048 29.460 -0.068 0.000 1.140 188 W HN 0.176 nan 8.180 nan 0.000 0.507 189 A N 0.723 123.671 122.820 0.212 0.000 1.908 189 A HA -0.250 4.055 4.320 -0.025 0.000 0.218 189 A C 1.952 179.578 177.584 0.071 0.000 1.181 189 A CA 2.216 54.333 52.037 0.133 0.000 0.627 189 A CB -0.786 18.326 19.000 0.187 0.000 0.818 189 A HN 0.408 nan 8.150 nan 0.000 0.445 190 K N -1.329 119.007 120.400 -0.108 0.000 2.057 190 K HA -0.134 4.171 4.320 -0.025 0.000 0.207 190 K C 1.917 178.563 176.600 0.077 0.000 1.049 190 K CA 1.658 57.817 56.287 -0.213 0.000 0.931 190 K CB -0.395 31.845 32.500 -0.433 0.000 0.714 190 K HN 0.735 nan 8.250 nan 0.000 0.440 191 Y N 0.638 120.898 120.300 -0.067 0.000 2.145 191 Y HA -0.244 4.291 4.550 -0.025 0.000 0.286 191 Y C 2.451 178.304 175.900 -0.078 0.000 1.145 191 Y CA 0.077 58.135 58.100 -0.070 0.000 1.148 191 Y CB -0.117 38.272 38.460 -0.118 0.000 0.981 191 Y HN 0.031 nan 8.280 nan 0.000 0.507 192 L N -0.117 121.095 121.223 -0.019 0.000 2.042 192 L HA -0.273 4.053 4.340 -0.025 0.000 0.210 192 L C 2.152 179.155 176.870 0.222 0.000 1.076 192 L CA 1.582 56.405 54.840 -0.029 0.000 0.749 192 L CB -1.006 40.938 42.059 -0.192 0.000 0.893 192 L HN 0.184 nan 8.230 nan 0.000 0.432 193 F N 0.493 120.587 119.950 0.241 0.000 2.069 193 F HA -0.287 4.226 4.527 -0.024 0.000 0.298 193 F C 2.165 178.029 175.800 0.107 0.000 1.113 193 F CA 2.228 60.297 58.000 0.114 0.000 1.214 193 F CB -0.408 38.672 39.000 0.133 0.000 0.978 193 F HN 0.258 nan 8.300 nan 0.000 0.474 194 N N 0.071 118.950 118.700 0.298 0.000 2.084 194 N HA -0.187 4.538 4.740 -0.025 0.000 0.190 194 N C 1.734 177.255 175.510 0.018 0.000 1.030 194 N CA 1.501 54.656 53.050 0.175 0.000 0.849 194 N CB -0.539 38.062 38.487 0.190 0.000 1.012 194 N HN 0.314 nan 8.380 nan 0.000 0.423 195 Q N -0.294 119.507 119.800 0.002 0.000 2.226 195 Q HA -0.061 4.264 4.340 -0.025 0.000 0.204 195 Q C 1.648 177.582 176.000 -0.109 0.000 0.975 195 Q CA 0.862 56.640 55.803 -0.042 0.000 0.866 195 Q CB -0.176 28.542 28.738 -0.034 0.000 0.915 195 Q HN 0.325 nan 8.270 nan 0.000 0.440 196 L N -1.721 119.365 121.223 -0.230 0.000 2.121 196 L HA 0.018 4.343 4.340 -0.025 0.000 0.200 196 L C 1.662 178.104 176.870 -0.714 0.000 1.077 196 L CA 1.535 56.062 54.840 -0.522 0.000 0.766 196 L CB -0.306 41.247 42.059 -0.843 0.000 0.931 196 L HN 0.085 nan 8.230 nan 0.000 0.452 197 F N -1.855 117.842 119.950 -0.422 0.000 2.637 197 F HA 0.412 4.924 4.527 -0.025 0.000 0.284 197 F C 1.548 177.179 175.800 -0.282 0.000 1.105 197 F CA 0.069 57.802 58.000 -0.445 0.000 1.356 197 F CB -0.923 37.610 39.000 -0.778 0.000 1.096 197 F HN -0.019 nan 8.300 nan 0.000 0.616 198 G N -0.100 108.661 108.800 -0.064 0.000 2.543 198 G HA2 0.211 4.156 3.960 -0.025 0.000 0.267 198 G HA3 0.211 4.156 3.960 -0.025 0.000 0.267 198 G C -0.822 174.109 174.900 0.051 0.000 1.406 198 G CA -0.507 44.631 45.100 0.063 0.000 1.048 198 G HN 0.112 nan 8.290 nan 0.000 0.548 199 E N 0.333 120.581 120.200 0.079 0.000 2.417 199 E HA 0.043 4.378 4.350 -0.025 0.000 0.261 199 E C -0.341 176.279 176.600 0.033 0.000 1.000 199 E CA 0.141 56.572 56.400 0.052 0.000 0.919 199 E CB 0.221 29.957 29.700 0.060 0.000 0.955 199 E HN 0.346 nan 8.360 nan 0.000 0.455 200 E N 4.393 124.600 120.200 0.011 0.000 2.070 200 E HA 0.029 4.364 4.350 -0.025 0.000 0.282 200 E C -0.605 175.985 176.600 -0.017 0.000 1.104 200 E CA -0.163 56.233 56.400 -0.008 0.000 0.876 200 E CB 0.654 30.347 29.700 -0.010 0.000 1.055 200 E HN 0.386 nan 8.360 nan 0.000 0.401 201 D N 1.947 122.325 120.400 -0.037 0.000 2.210 201 D HA 0.184 4.809 4.640 -0.025 0.000 0.249 201 D C 0.564 176.814 176.300 -0.083 0.000 1.062 201 D CA -0.282 53.684 54.000 -0.056 0.000 0.891 201 D CB 1.739 42.497 40.800 -0.070 0.000 1.186 201 D HN 0.428 nan 8.370 nan 0.000 0.432 202 A N 3.432 126.213 122.820 -0.065 0.000 2.015 202 A HA -0.147 4.159 4.320 -0.025 0.000 0.219 202 A C 1.310 178.844 177.584 -0.084 0.000 1.163 202 A CA 1.160 53.161 52.037 -0.059 0.000 0.646 202 A CB -0.014 18.961 19.000 -0.042 0.000 0.806 202 A HN 0.539 nan 8.150 nan 0.000 0.448 203 D N -0.303 120.029 120.400 -0.115 0.000 2.347 203 D HA 0.000 4.625 4.640 -0.025 0.000 0.213 203 D C 0.934 177.039 176.300 -0.324 0.000 0.985 203 D CA 0.613 54.527 54.000 -0.143 0.000 0.879 203 D CB -0.109 40.633 40.800 -0.096 0.000 0.919 203 D HN 0.591 nan 8.370 nan 0.000 0.526 204 Q N 0.591 120.120 119.800 -0.452 0.000 2.286 204 Q HA 0.099 4.424 4.340 -0.025 0.000 0.281 204 Q C 0.012 175.763 176.000 -0.414 0.000 0.897 204 Q CA -0.270 54.996 55.803 -0.894 0.000 1.023 204 Q CB 0.791 28.978 28.738 -0.918 0.000 1.151 204 Q HN 0.075 nan 8.270 nan 0.000 0.445 205 E N 0.728 120.810 120.200 -0.197 0.000 2.415 205 E HA -0.009 4.326 4.350 -0.025 0.000 0.262 205 E C 0.545 177.158 176.600 0.021 0.000 1.038 205 E CA 0.200 56.566 56.400 -0.056 0.000 0.921 205 E CB 1.521 31.219 29.700 -0.003 0.000 0.950 205 E HN 0.051 nan 8.360 nan 0.000 0.438 206 V N 1.739 121.678 119.914 0.042 0.000 2.908 206 V HA -0.017 4.088 4.120 -0.025 0.000 0.240 206 V C 0.733 176.990 176.094 0.271 0.000 1.117 206 V CA 0.294 62.653 62.300 0.099 0.000 1.133 206 V CB 0.068 31.828 31.823 -0.105 0.000 0.857 206 V HN 0.440 nan 8.190 nan 0.000 0.478 207 S N 1.515 117.314 115.700 0.165 0.000 2.569 207 S HA 0.166 4.621 4.470 -0.025 0.000 0.274 207 S C -2.249 172.470 174.600 0.198 0.000 1.353 207 S CA -0.455 57.841 58.200 0.159 0.000 1.023 207 S CB 0.153 63.388 63.200 0.059 0.000 0.876 207 S HN 0.234 nan 8.310 nan 0.000 0.540 208 P HA 0.017 nan 4.420 nan 0.000 0.264 208 P C -0.684 176.739 177.300 0.204 0.000 1.179 208 P CA 0.153 63.400 63.100 0.245 0.000 0.763 208 P CB 0.329 32.239 31.700 0.350 0.000 0.806 209 D N 2.089 122.576 120.400 0.145 0.000 2.249 209 D HA 0.128 4.753 4.640 -0.025 0.000 0.246 209 D C 0.964 177.297 176.300 0.054 0.000 1.114 209 D CA -0.277 53.781 54.000 0.097 0.000 0.854 209 D CB 0.739 41.573 40.800 0.056 0.000 1.132 209 D HN 0.155 nan 8.370 nan 0.000 0.461 210 R N 2.678 123.225 120.500 0.079 0.000 2.128 210 R HA 0.139 4.464 4.340 -0.025 0.000 0.211 210 R C 1.136 177.267 176.300 -0.282 0.000 1.067 210 R CA 0.360 56.447 56.100 -0.021 0.000 1.010 210 R CB -0.081 30.394 30.300 0.291 0.000 0.922 210 R HN 0.406 nan 8.270 nan 0.000 0.457 211 A N 2.347 125.091 122.820 -0.127 0.000 2.233 211 A HA -0.054 4.251 4.320 -0.025 0.000 0.230 211 A C -0.217 177.247 177.584 -0.200 0.000 1.347 211 A CA 0.057 51.973 52.037 -0.201 0.000 1.087 211 A CB -0.696 18.302 19.000 -0.003 0.000 0.871 211 A HN 0.042 nan 8.150 nan 0.000 0.519 212 D N 0.700 120.961 120.400 -0.232 0.000 2.380 212 D HA 0.312 4.937 4.640 -0.025 0.000 0.230 212 D C -2.635 173.531 176.300 -0.223 0.000 1.154 212 D CA -2.264 51.625 54.000 -0.185 0.000 0.859 212 D CB 0.920 41.622 40.800 -0.162 0.000 1.045 212 D HN -0.005 nan 8.370 nan 0.000 0.495 213 P HA 0.093 nan 4.420 nan 0.000 0.245 213 P C -0.310 176.896 177.300 -0.157 0.000 1.670 213 P CA 0.506 63.505 63.100 -0.167 0.000 1.146 213 P CB -0.037 31.590 31.700 -0.121 0.000 1.954 214 E N 0.466 120.553 120.200 -0.189 0.000 2.448 214 E HA 0.300 4.635 4.350 -0.025 0.000 0.124 214 E C -1.039 175.428 176.600 -0.223 0.000 0.823 214 E CA -0.094 56.195 56.400 -0.185 0.000 1.382 214 E CB 0.219 29.808 29.700 -0.185 0.000 1.148 214 E HN 0.237 nan 8.360 nan 0.000 0.513 215 A N 0.593 123.270 122.820 -0.238 0.000 2.534 215 A HA 0.702 5.007 4.320 -0.025 0.000 0.300 215 A C -0.560 176.861 177.584 -0.272 0.000 1.054 215 A CA -0.047 51.843 52.037 -0.246 0.000 0.858 215 A CB 0.847 19.673 19.000 -0.289 0.000 1.333 215 A HN 0.229 nan 8.150 nan 0.000 0.391 216 A N 2.462 125.158 122.820 -0.207 0.000 2.280 216 A HA 0.642 4.947 4.320 -0.025 0.000 0.268 216 A C 0.307 177.799 177.584 -0.153 0.000 1.111 216 A CA -0.347 51.569 52.037 -0.201 0.000 0.814 216 A CB 0.151 19.113 19.000 -0.063 0.000 1.093 216 A HN 0.932 nan 8.150 nan 0.000 0.498 217 W N 0.129 121.412 121.300 -0.028 0.000 1.975 217 W HA 0.266 4.911 4.660 -0.025 0.000 0.359 217 W C 0.585 177.091 176.519 -0.021 0.000 1.363 217 W CA 0.461 57.797 57.345 -0.015 0.000 1.376 217 W CB -0.099 29.365 29.460 0.006 0.000 1.231 217 W HN 0.862 nan 8.180 nan 0.000 0.641 239 S N 1.199 116.919 115.700 0.033 0.000 2.580 239 S HA 0.213 4.668 4.470 -0.025 0.000 0.274 239 S C 1.283 175.933 174.600 0.083 0.000 1.329 239 S CA 0.398 58.621 58.200 0.038 0.000 1.036 239 S CB 1.273 64.487 63.200 0.023 0.000 0.919 239 S HN 0.235 nan 8.310 nan 0.000 0.515 240 T N 4.219 118.823 114.554 0.083 0.000 2.699 240 T HA -0.142 4.193 4.350 -0.025 0.000 0.268 240 T C 1.737 176.516 174.700 0.132 0.000 1.036 240 T CA 1.654 63.852 62.100 0.163 0.000 1.147 240 T CB -0.257 68.674 68.868 0.106 0.000 0.862 240 T HN 0.696 nan 8.240 nan 0.000 0.446 241 K N 0.643 121.058 120.400 0.025 0.000 2.211 241 K HA -0.069 4.236 4.320 -0.025 0.000 0.203 241 K C 2.195 178.739 176.600 -0.092 0.000 1.050 241 K CA 0.989 57.245 56.287 -0.053 0.000 0.945 241 K CB 0.075 32.547 32.500 -0.046 0.000 0.732 241 K HN 0.446 nan 8.250 nan 0.000 0.451 242 E N -0.476 119.710 120.200 -0.023 0.000 2.028 242 E HA -0.209 4.126 4.350 -0.025 0.000 0.190 242 E C 1.633 178.203 176.600 -0.050 0.000 0.984 242 E CA 1.315 57.693 56.400 -0.036 0.000 0.800 242 E CB -0.274 29.435 29.700 0.015 0.000 0.758 242 E HN 0.434 nan 8.360 nan 0.000 0.448 243 W N 1.992 123.219 121.300 -0.122 0.000 2.358 243 W HA -0.169 4.476 4.660 -0.025 0.000 0.303 243 W C 2.236 178.650 176.519 -0.174 0.000 1.208 243 W CA 1.911 59.185 57.345 -0.119 0.000 1.274 243 W CB -0.410 29.002 29.460 -0.080 0.000 1.138 243 W HN 0.022 nan 8.180 nan 0.000 0.515 244 A N 0.717 123.153 122.820 -0.640 0.000 1.908 244 A HA -0.226 4.079 4.320 -0.025 0.000 0.218 244 A C 2.101 179.013 177.584 -1.120 0.000 1.181 244 A CA 2.027 53.469 52.037 -0.992 0.000 0.627 244 A CB -0.804 17.864 19.000 -0.553 0.000 0.818 244 A HN 0.192 nan 8.150 nan 0.000 0.445 245 K N 0.425 120.238 120.400 -0.979 0.000 2.228 245 K HA -0.041 4.264 4.320 -0.025 0.000 0.202 245 K C 2.268 178.549 176.600 -0.532 0.000 1.051 245 K CA 1.342 57.056 56.287 -0.954 0.000 0.960 245 K CB -0.375 31.769 32.500 -0.594 0.000 0.743 245 K HN 0.629 nan 8.250 nan 0.000 0.458 246 S N -0.209 115.244 115.700 -0.412 0.000 2.442 246 S HA -0.101 4.354 4.470 -0.025 0.000 0.236 246 S C 1.657 176.108 174.600 -0.248 0.000 1.007 246 S CA 1.608 59.662 58.200 -0.244 0.000 0.965 246 S CB -0.532 62.593 63.200 -0.125 0.000 0.773 246 S HN 0.345 nan 8.310 nan 0.000 0.504 247 T N -3.184 111.134 114.554 -0.394 0.000 3.069 247 T HA 0.520 4.855 4.350 -0.025 0.000 0.252 247 T C 1.389 175.941 174.700 -0.247 0.000 1.053 247 T CA 0.371 62.293 62.100 -0.297 0.000 0.964 247 T CB -0.120 68.516 68.868 -0.388 0.000 1.005 247 T HN 1.178 nan 8.240 nan 0.000 0.532 248 G N 1.322 109.943 108.800 -0.298 0.000 2.176 248 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.252 248 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.252 248 G C 0.141 174.999 174.900 -0.070 0.000 1.024 248 G CA -0.199 44.797 45.100 -0.174 0.000 0.755 248 G HN 0.622 nan 8.290 nan 0.000 0.507 249 Y N -1.796 118.374 120.300 -0.217 0.000 3.057 249 Y HA -0.174 4.361 4.550 -0.024 0.000 0.192 249 Y C 0.830 176.645 175.900 -0.141 0.000 1.448 249 Y CA 0.780 58.757 58.100 -0.205 0.000 1.065 249 Y CB -1.756 36.645 38.460 -0.099 0.000 1.369 249 Y HN 0.640 nan 8.280 nan 0.000 0.460 250 D N 0.915 121.272 120.400 -0.071 0.000 2.317 250 D HA 0.207 4.832 4.640 -0.025 0.000 0.252 250 D C -1.300 174.999 176.300 -0.002 0.000 1.174 250 D CA -1.858 52.116 54.000 -0.044 0.000 0.866 250 D CB 1.125 41.884 40.800 -0.069 0.000 1.127 250 D HN 0.004 nan 8.370 nan 0.000 0.467 251 P HA -0.222 nan 4.420 nan 0.000 0.215 251 P C 1.352 178.670 177.300 0.030 0.000 1.163 251 P CA 0.772 63.874 63.100 0.005 0.000 0.894 251 P CB 0.198 31.828 31.700 -0.116 0.000 0.791 252 V N -0.578 119.191 119.914 -0.240 0.000 2.295 252 V HA -0.256 3.849 4.120 -0.025 0.000 0.246 252 V C 2.293 178.470 176.094 0.139 0.000 1.049 252 V CA 1.943 64.082 62.300 -0.268 0.000 1.024 252 V CB -1.070 30.494 31.823 -0.432 0.000 0.648 252 V HN 0.025 nan 8.190 nan 0.000 0.447 253 K N 0.216 120.696 120.400 0.134 0.000 2.009 253 K HA -0.117 4.188 4.320 -0.025 0.000 0.210 253 K C 1.987 178.867 176.600 0.467 0.000 1.049 253 K CA 1.578 58.029 56.287 0.272 0.000 0.929 253 K CB -0.752 31.853 32.500 0.176 0.000 0.714 253 K HN 0.339 nan 8.250 nan 0.000 0.440 254 L N -0.700 120.755 121.223 0.386 0.000 2.012 254 L HA -0.180 4.145 4.340 -0.025 0.000 0.210 254 L C 2.229 179.486 176.870 0.645 0.000 1.073 254 L CA 1.284 56.455 54.840 0.551 0.000 0.748 254 L CB -0.439 41.882 42.059 0.436 0.000 0.891 254 L HN 0.128 nan 8.230 nan 0.000 0.431 255 F N 0.794 121.097 119.950 0.589 0.000 2.069 255 F HA -0.285 4.227 4.527 -0.025 0.000 0.298 255 F C 2.528 178.628 175.800 0.500 0.000 1.113 255 F CA 2.280 60.660 58.000 0.632 0.000 1.214 255 F CB -0.454 38.900 39.000 0.590 0.000 0.978 255 F HN -0.038 nan 8.300 nan 0.000 0.474 256 T N 0.905 115.787 114.554 0.546 0.000 2.684 256 T HA -0.237 4.098 4.350 -0.025 0.000 0.267 256 T C 2.102 176.910 174.700 0.180 0.000 1.036 256 T CA 1.632 63.949 62.100 0.360 0.000 1.148 256 T CB -0.369 68.700 68.868 0.335 0.000 0.863 256 T HN 0.130 nan 8.240 nan 0.000 0.436 257 K N 1.034 121.555 120.400 0.201 0.000 2.026 257 K HA -0.007 4.298 4.320 -0.025 0.000 0.208 257 K C 2.245 178.824 176.600 -0.035 0.000 1.048 257 K CA 1.311 57.618 56.287 0.034 0.000 0.929 257 K CB -0.476 31.983 32.500 -0.068 0.000 0.713 257 K HN 0.359 nan 8.250 nan 0.000 0.439 258 L N -0.676 120.514 121.223 -0.054 0.000 2.179 258 L HA -0.021 4.304 4.340 -0.025 0.000 0.208 258 L C 1.545 178.085 176.870 -0.549 0.000 1.096 258 L CA 0.732 55.405 54.840 -0.278 0.000 0.779 258 L CB -0.116 41.701 42.059 -0.404 0.000 0.922 258 L HN 0.026 nan 8.230 nan 0.000 0.443 259 F N -1.047 118.794 119.950 -0.181 0.000 2.639 259 F HA 0.185 4.697 4.527 -0.025 0.000 0.302 259 F C 1.739 177.417 175.800 -0.205 0.000 1.097 259 F CA -0.066 57.745 58.000 -0.316 0.000 1.294 259 F CB 0.312 38.854 39.000 -0.763 0.000 1.027 259 F HN -0.107 nan 8.300 nan 0.000 0.550 260 K N -0.166 120.235 120.400 0.003 0.000 2.924 260 K HA 0.043 4.348 4.320 -0.025 0.000 0.232 260 K C 1.038 177.654 176.600 0.027 0.000 1.932 260 K CA 0.239 56.546 56.287 0.034 0.000 1.209 260 K CB -0.179 32.375 32.500 0.090 0.000 2.242 260 K HN -0.217 nan 8.250 nan 0.000 0.463 261 D N 1.866 122.283 120.400 0.027 0.000 2.190 261 D HA -0.177 4.448 4.640 -0.025 0.000 0.200 261 D C 1.085 177.404 176.300 0.030 0.000 0.992 261 D CA 1.375 55.383 54.000 0.014 0.000 0.854 261 D CB -0.069 40.711 40.800 -0.035 0.000 0.936 261 D HN 0.288 nan 8.370 nan 0.000 0.462 262 D N -0.393 120.019 120.400 0.019 0.000 2.240 262 D HA -0.015 4.610 4.640 -0.025 0.000 0.206 262 D C 2.173 178.543 176.300 0.116 0.000 0.963 262 D CA 0.073 54.120 54.000 0.078 0.000 0.863 262 D CB 0.258 41.091 40.800 0.055 0.000 0.973 262 D HN 0.157 nan 8.370 nan 0.000 0.501 263 I N 1.232 121.825 120.570 0.038 0.000 2.353 263 I HA -0.136 4.019 4.170 -0.025 0.000 0.248 263 I C 2.334 178.440 176.117 -0.018 0.000 1.119 263 I CA 0.738 62.024 61.300 -0.023 0.000 1.417 263 I CB -0.624 37.316 38.000 -0.100 0.000 1.078 263 I HN -0.038 nan 8.210 nan 0.000 0.421 264 R N 0.317 120.829 120.500 0.021 0.000 2.080 264 R HA -0.219 4.106 4.340 -0.025 0.000 0.236 264 R C 2.259 178.614 176.300 0.092 0.000 1.137 264 R CA 1.432 57.551 56.100 0.032 0.000 0.943 264 R CB -1.333 28.999 30.300 0.054 0.000 0.846 264 R HN 0.339 nan 8.270 nan 0.000 0.431 265 Y N 1.138 121.450 120.300 0.019 0.000 2.403 265 Y HA -0.152 4.383 4.550 -0.025 0.000 0.291 265 Y C 1.895 177.853 175.900 0.096 0.000 1.143 265 Y CA 0.835 58.964 58.100 0.048 0.000 1.257 265 Y CB -0.134 38.347 38.460 0.035 0.000 0.984 265 Y HN -0.040 nan 8.280 nan 0.000 0.550 266 L N -0.321 120.982 121.223 0.133 0.000 2.552 266 L HA 0.017 4.342 4.340 -0.025 0.000 0.227 266 L C 1.261 178.339 176.870 0.346 0.000 1.146 266 L CA 1.174 56.132 54.840 0.197 0.000 0.858 266 L CB -0.268 41.956 42.059 0.275 0.000 0.969 266 L HN 0.261 nan 8.230 nan 0.000 0.451 267 L N -1.769 119.552 121.223 0.163 0.000 2.607 267 L HA 0.088 4.413 4.340 -0.025 0.000 0.228 267 L C 1.359 178.316 176.870 0.144 0.000 1.123 267 L CA 0.112 55.074 54.840 0.204 0.000 0.890 267 L CB -0.346 41.684 42.059 -0.047 0.000 1.103 267 L HN 0.053 nan 8.230 nan 0.000 0.468 268 T N 0.313 114.860 114.554 -0.011 0.000 3.215 268 T HA 0.142 4.477 4.350 -0.025 0.000 0.254 268 T C 0.771 175.421 174.700 -0.083 0.000 1.149 268 T CA 0.742 62.787 62.100 -0.092 0.000 1.042 268 T CB -0.265 68.439 68.868 -0.273 0.000 0.966 268 T HN 0.183 nan 8.240 nan 0.000 0.534 269 M N 1.755 121.332 119.600 -0.038 0.000 2.488 269 M HA 0.229 4.694 4.480 -0.025 0.000 0.204 269 M C 0.371 176.566 176.300 -0.174 0.000 0.969 269 M CA -0.498 54.714 55.300 -0.146 0.000 0.720 269 M CB 0.968 33.412 32.600 -0.260 0.000 1.427 269 M HN 0.009 nan 8.290 nan 0.000 0.427 270 D N -0.144 120.251 120.400 -0.009 0.000 2.311 270 D HA -0.201 4.424 4.640 -0.025 0.000 0.212 270 D C 1.240 177.495 176.300 -0.075 0.000 0.972 270 D CA 1.374 55.418 54.000 0.073 0.000 0.887 270 D CB 0.174 41.018 40.800 0.073 0.000 0.915 270 D HN 0.238 nan 8.370 nan 0.000 0.497 271 K N 0.389 120.685 120.400 -0.173 0.000 2.032 271 K HA 0.009 4.314 4.320 -0.025 0.000 0.209 271 K C 2.004 178.431 176.600 -0.287 0.000 1.048 271 K CA 0.917 57.092 56.287 -0.187 0.000 0.927 271 K CB -0.463 31.925 32.500 -0.186 0.000 0.712 271 K HN 0.231 nan 8.250 nan 0.000 0.441 272 L N -1.188 119.700 121.223 -0.558 0.000 2.362 272 L HA -0.089 4.236 4.340 -0.025 0.000 0.219 272 L C 1.182 177.636 176.870 -0.692 0.000 1.134 272 L CA 0.864 55.231 54.840 -0.788 0.000 0.807 272 L CB -0.203 41.094 42.059 -1.270 0.000 0.927 272 L HN 0.337 nan 8.230 nan 0.000 0.447 273 W N -1.819 119.455 121.300 -0.043 0.000 3.132 273 W HA 0.183 4.828 4.660 -0.025 0.000 0.364 273 W C 2.110 178.606 176.519 -0.038 0.000 1.129 273 W CA -0.967 56.352 57.345 -0.043 0.000 1.815 273 W CB 0.247 29.672 29.460 -0.060 0.000 1.099 273 W HN -0.171 nan 8.180 nan 0.000 0.605 274 R N 1.646 122.196 120.500 0.084 0.000 2.276 274 R HA -0.033 4.292 4.340 -0.025 0.000 0.203 274 R C 1.637 177.963 176.300 0.044 0.000 1.017 274 R CA 1.024 57.152 56.100 0.048 0.000 1.010 274 R CB 0.081 30.378 30.300 -0.005 0.000 0.900 274 R HN 0.408 nan 8.270 nan 0.000 0.469 275 K N -1.522 118.910 120.400 0.053 0.000 2.474 275 K HA 0.188 4.493 4.320 -0.025 0.000 0.202 275 K C 0.513 177.161 176.600 0.080 0.000 1.248 275 K CA -0.184 56.130 56.287 0.046 0.000 0.946 275 K CB 0.816 33.326 32.500 0.016 0.000 1.102 275 K HN -0.175 nan 8.250 nan 0.000 0.541 276 R N 1.400 121.989 120.500 0.148 0.000 2.873 276 R HA 0.299 4.624 4.340 -0.025 0.000 0.264 276 R C -0.981 175.434 176.300 0.192 0.000 1.026 276 R CA -0.977 55.234 56.100 0.184 0.000 1.002 276 R CB 1.673 32.129 30.300 0.260 0.000 1.174 276 R HN -0.053 nan 8.270 nan 0.000 0.488 277 K N 2.563 123.019 120.400 0.094 0.000 2.383 277 K HA 0.148 4.453 4.320 -0.025 0.000 0.286 277 K C -2.188 174.301 176.600 -0.184 0.000 1.051 277 K CA -1.323 54.947 56.287 -0.027 0.000 0.974 277 K CB 0.463 32.930 32.500 -0.055 0.000 0.968 277 K HN 0.182 nan 8.250 nan 0.000 0.475 278 P HA 0.036 nan 4.420 nan 0.000 0.266 278 P C -2.506 174.267 177.300 -0.878 0.000 1.195 278 P CA -0.905 61.641 63.100 -0.924 0.000 0.768 278 P CB 0.221 31.493 31.700 -0.712 0.000 0.838 279 P HA 0.025 nan 4.420 nan 0.000 0.276 279 P C -0.836 176.055 177.300 -0.682 0.000 1.230 279 P CA 0.146 62.584 63.100 -1.103 0.000 0.776 279 P CB 0.561 31.269 31.700 -1.654 0.000 0.888 280 V N 6.178 125.793 119.914 -0.498 0.000 2.334 280 V HA 0.189 4.294 4.120 -0.025 0.000 0.267 280 V C -1.793 174.169 176.094 -0.220 0.000 1.040 280 V CA -1.768 60.345 62.300 -0.311 0.000 0.866 280 V CB 0.457 32.131 31.823 -0.247 0.000 1.019 280 V HN 0.536 nan 8.190 nan 0.000 0.468 281 P HA 0.171 nan 4.420 nan 0.000 0.272 281 P C -0.595 176.703 177.300 -0.004 0.000 1.243 281 P CA 0.061 63.117 63.100 -0.073 0.000 0.803 281 P CB 0.564 32.236 31.700 -0.046 0.000 0.974 282 L N 0.041 121.298 121.223 0.057 0.000 2.371 282 L HA 0.498 4.823 4.340 -0.025 0.000 0.262 282 L C -0.410 176.609 176.870 0.248 0.000 1.006 282 L CA -0.627 54.297 54.840 0.139 0.000 0.818 282 L CB 2.247 44.394 42.059 0.145 0.000 1.354 282 L HN 0.311 nan 8.230 nan 0.000 0.415 283 D N 0.715 121.297 120.400 0.304 0.000 2.593 283 D HA 0.045 4.671 4.640 -0.025 0.000 0.251 283 D C 0.272 176.813 176.300 0.401 0.000 1.140 283 D CA -0.490 53.725 54.000 0.359 0.000 0.855 283 D CB 1.803 42.725 40.800 0.205 0.000 1.267 283 D HN 0.617 nan 8.370 nan 0.000 0.532 284 W N 4.431 125.935 121.300 0.340 0.000 2.315 284 W HA -0.301 4.344 4.660 -0.025 0.000 0.323 284 W C 1.334 177.835 176.519 -0.030 0.000 1.233 284 W CA 2.373 59.699 57.345 -0.032 0.000 1.267 284 W CB -0.359 29.065 29.460 -0.060 0.000 1.160 284 W HN 0.577 nan 8.180 nan 0.000 0.474 285 A N 0.159 123.093 122.820 0.190 0.000 1.933 285 A HA -0.273 4.032 4.320 -0.025 0.000 0.218 285 A C 1.976 179.541 177.584 -0.032 0.000 1.175 285 A CA 2.074 54.155 52.037 0.073 0.000 0.628 285 A CB -1.020 18.078 19.000 0.163 0.000 0.814 285 A HN 0.576 nan 8.150 nan 0.000 0.444 286 E N -0.348 119.858 120.200 0.009 0.000 2.046 286 E HA -0.099 4.236 4.350 -0.025 0.000 0.190 286 E C 1.782 178.339 176.600 -0.071 0.000 0.982 286 E CA 1.266 57.661 56.400 -0.009 0.000 0.800 286 E CB -0.080 29.642 29.700 0.036 0.000 0.756 286 E HN 0.278 nan 8.360 nan 0.000 0.449 287 V N 1.132 120.987 119.914 -0.098 0.000 2.594 287 V HA -0.197 3.908 4.120 -0.025 0.000 0.253 287 V C 2.018 177.937 176.094 -0.290 0.000 1.069 287 V CA 1.555 63.757 62.300 -0.163 0.000 1.082 287 V CB -0.438 31.299 31.823 -0.143 0.000 0.680 287 V HN 0.269 nan 8.190 nan 0.000 0.469 288 Q N 0.597 120.152 119.800 -0.407 0.000 2.362 288 Q HA 0.063 4.388 4.340 -0.025 0.000 0.215 288 Q C -0.062 175.797 176.000 -0.234 0.000 0.944 288 Q CA 0.159 55.699 55.803 -0.440 0.000 0.964 288 Q CB -0.258 28.130 28.738 -0.582 0.000 0.998 288 Q HN 0.575 nan 8.270 nan 0.000 0.488 289 S N -0.098 115.500 115.700 -0.171 0.000 2.775 289 S HA 0.781 5.236 4.470 -0.025 0.000 0.277 289 S C -0.827 173.719 174.600 -0.091 0.000 1.156 289 S CA 0.078 58.213 58.200 -0.108 0.000 1.081 289 S CB 1.358 64.514 63.200 -0.074 0.000 1.054 289 S HN 0.385 nan 8.310 nan 0.000 0.482 306 G N 0.817 109.588 108.800 -0.048 0.000 3.356 306 G HA2 0.506 4.451 3.960 -0.025 0.000 0.178 306 G HA3 0.506 4.451 3.960 -0.025 0.000 0.178 306 G C -0.728 174.132 174.900 -0.068 0.000 1.130 306 G CA -0.491 44.566 45.100 -0.072 0.000 0.800 306 G HN 0.083 nan 8.290 nan 0.000 0.669 307 L N 0.448 121.609 121.223 -0.103 0.000 2.418 307 L HA 0.313 4.639 4.340 -0.025 0.000 0.265 307 L C 1.552 178.406 176.870 -0.028 0.000 1.143 307 L CA -0.818 53.981 54.840 -0.067 0.000 0.809 307 L CB 1.356 43.355 42.059 -0.100 0.000 1.124 307 L HN 0.334 nan 8.230 nan 0.000 0.456 308 K N 0.691 121.095 120.400 0.008 0.000 2.020 308 K HA -0.178 4.127 4.320 -0.025 0.000 0.212 308 K C 1.359 177.993 176.600 0.057 0.000 1.050 308 K CA 1.572 57.875 56.287 0.027 0.000 0.929 308 K CB -0.223 32.297 32.500 0.035 0.000 0.714 308 K HN 0.513 nan 8.250 nan 0.000 0.443 309 D N 0.454 120.913 120.400 0.097 0.000 2.351 309 D HA -0.122 4.503 4.640 -0.025 0.000 0.216 309 D C 1.185 177.594 176.300 0.181 0.000 0.968 309 D CA 0.775 54.875 54.000 0.168 0.000 0.899 309 D CB 0.110 41.056 40.800 0.244 0.000 0.907 309 D HN 0.390 nan 8.370 nan 0.000 0.514 310 Q N -0.228 119.609 119.800 0.061 0.000 2.360 310 Q HA 0.030 4.355 4.340 -0.025 0.000 0.202 310 Q C 0.122 176.141 176.000 0.031 0.000 0.915 310 Q CA 0.128 55.931 55.803 -0.001 0.000 0.943 310 Q CB 0.550 29.161 28.738 -0.213 0.000 1.064 310 Q HN 0.172 nan 8.270 nan 0.000 0.511 311 Q N 0.819 120.648 119.800 0.048 0.000 2.261 311 Q HA 0.247 4.573 4.340 -0.025 0.000 0.252 311 Q C -0.501 175.553 176.000 0.089 0.000 0.915 311 Q CA -0.215 55.614 55.803 0.043 0.000 0.915 311 Q CB 1.843 30.592 28.738 0.018 0.000 1.204 311 Q HN -0.038 nan 8.270 nan 0.000 0.421 312 V N 4.439 124.405 119.914 0.088 0.000 2.432 312 V HA 0.260 4.365 4.120 -0.025 0.000 0.275 312 V C 0.612 176.750 176.094 0.074 0.000 1.043 312 V CA -0.306 62.085 62.300 0.152 0.000 0.925 312 V CB 0.535 32.438 31.823 0.133 0.000 0.985 312 V HN 0.567 nan 8.190 nan 0.000 0.466 313 L N 3.761 124.989 121.223 0.008 0.000 2.469 313 L HA 0.493 4.818 4.340 -0.025 0.000 0.253 313 L C 0.334 177.057 176.870 -0.245 0.000 1.143 313 L CA -0.845 53.803 54.840 -0.321 0.000 0.804 313 L CB 0.828 42.381 42.059 -0.843 0.000 1.214 313 L HN 0.770 nan 8.230 nan 0.000 0.476 314 D N -1.131 119.106 120.400 -0.271 0.000 2.387 314 D HA 0.191 4.816 4.640 -0.025 0.000 0.251 314 D C 0.844 177.031 176.300 -0.189 0.000 1.141 314 D CA -0.733 53.163 54.000 -0.173 0.000 0.987 314 D CB 0.970 41.680 40.800 -0.150 0.000 1.116 314 D HN 0.146 nan 8.370 nan 0.000 0.491 315 V N 0.117 119.920 119.914 -0.185 0.000 2.324 315 V HA -0.287 3.818 4.120 -0.025 0.000 0.250 315 V C 2.438 178.438 176.094 -0.156 0.000 1.060 315 V CA 2.100 64.279 62.300 -0.202 0.000 1.042 315 V CB -0.941 30.633 31.823 -0.414 0.000 0.650 315 V HN 0.725 nan 8.190 nan 0.000 0.450 316 K N 0.573 120.855 120.400 -0.196 0.000 2.026 316 K HA -0.178 4.127 4.320 -0.025 0.000 0.208 316 K C 2.256 178.732 176.600 -0.207 0.000 1.048 316 K CA 2.232 58.382 56.287 -0.229 0.000 0.929 316 K CB -0.463 31.907 32.500 -0.216 0.000 0.713 316 K HN 0.501 nan 8.250 nan 0.000 0.439 317 S N 0.382 115.946 115.700 -0.226 0.000 2.359 317 S HA -0.134 4.321 4.470 -0.025 0.000 0.224 317 S C 1.960 176.466 174.600 -0.158 0.000 1.035 317 S CA 1.453 59.508 58.200 -0.241 0.000 1.018 317 S CB -0.514 62.458 63.200 -0.381 0.000 0.876 317 S HN 0.415 nan 8.310 nan 0.000 0.448 318 Y N 1.279 121.568 120.300 -0.019 0.000 2.421 318 Y HA -0.036 4.499 4.550 -0.025 0.000 0.292 318 Y C 2.548 178.504 175.900 0.092 0.000 1.136 318 Y CA 0.292 58.414 58.100 0.037 0.000 1.255 318 Y CB -0.249 38.212 38.460 0.002 0.000 0.991 318 Y HN 0.299 nan 8.280 nan 0.000 0.552 319 A N 0.617 123.520 122.820 0.137 0.000 1.897 319 A HA -0.145 4.160 4.320 -0.025 0.000 0.215 319 A C 2.122 179.865 177.584 0.265 0.000 1.181 319 A CA 1.208 53.312 52.037 0.113 0.000 0.620 319 A CB -0.387 18.436 19.000 -0.295 0.000 0.821 319 A HN 0.354 nan 8.150 nan 0.000 0.443 320 R N -1.107 119.456 120.500 0.105 0.000 2.115 320 R HA -0.023 4.302 4.340 -0.025 0.000 0.230 320 R C 2.003 178.454 176.300 0.252 0.000 1.111 320 R CA 1.172 57.387 56.100 0.191 0.000 0.976 320 R CB -0.426 29.904 30.300 0.050 0.000 0.870 320 R HN 0.452 nan 8.270 nan 0.000 0.445 321 L N 0.197 121.566 121.223 0.243 0.000 2.093 321 L HA -0.098 4.227 4.340 -0.025 0.000 0.208 321 L C 1.913 178.983 176.870 0.334 0.000 1.085 321 L CA 1.474 56.470 54.840 0.260 0.000 0.755 321 L CB -0.519 41.715 42.059 0.292 0.000 0.904 321 L HN 0.046 nan 8.230 nan 0.000 0.435 322 F N 0.067 120.179 119.950 0.269 0.000 2.126 322 F HA -0.271 4.240 4.527 -0.025 0.000 0.299 322 F C 2.708 178.719 175.800 0.351 0.000 1.096 322 F CA 1.891 60.077 58.000 0.310 0.000 1.255 322 F CB -0.636 38.585 39.000 0.368 0.000 0.997 322 F HN 0.315 nan 8.300 nan 0.000 0.479 323 S N -0.288 115.610 115.700 0.330 0.000 2.387 323 S HA -0.186 4.269 4.470 -0.025 0.000 0.226 323 S C 2.192 176.848 174.600 0.093 0.000 1.026 323 S CA 1.015 59.305 58.200 0.150 0.000 0.972 323 S CB -0.723 62.625 63.200 0.247 0.000 0.814 323 S HN 0.544 nan 8.310 nan 0.000 0.477 324 K N 1.633 122.118 120.400 0.141 0.000 2.057 324 K HA -0.121 4.184 4.320 -0.025 0.000 0.207 324 K C 2.370 179.014 176.600 0.072 0.000 1.049 324 K CA 1.697 58.043 56.287 0.098 0.000 0.931 324 K CB -0.443 32.124 32.500 0.111 0.000 0.714 324 K HN 0.606 nan 8.250 nan 0.000 0.440 325 S N 0.581 116.348 115.700 0.112 0.000 2.406 325 S HA -0.088 4.367 4.470 -0.025 0.000 0.228 325 S C 2.047 176.669 174.600 0.037 0.000 1.020 325 S CA 0.800 59.074 58.200 0.123 0.000 0.965 325 S CB -0.446 62.918 63.200 0.274 0.000 0.798 325 S HN 0.311 nan 8.310 nan 0.000 0.488 326 I N 1.932 122.519 120.570 0.028 0.000 2.252 326 I HA -0.147 4.008 4.170 -0.025 0.000 0.245 326 I C 2.831 178.910 176.117 -0.062 0.000 1.102 326 I CA 1.486 62.787 61.300 0.002 0.000 1.385 326 I CB -0.423 37.583 38.000 0.011 0.000 1.064 326 I HN 0.373 nan 8.210 nan 0.000 0.414 327 E N 0.316 120.491 120.200 -0.041 0.000 2.058 327 E HA -0.203 4.132 4.350 -0.025 0.000 0.194 327 E C 2.127 178.651 176.600 -0.127 0.000 0.997 327 E CA 1.979 58.345 56.400 -0.057 0.000 0.801 327 E CB -0.128 29.556 29.700 -0.026 0.000 0.746 327 E HN 0.456 nan 8.360 nan 0.000 0.450 328 T N 1.366 115.834 114.554 -0.144 0.000 2.770 328 T HA -0.076 4.259 4.350 -0.025 0.000 0.263 328 T C 1.994 176.457 174.700 -0.395 0.000 1.039 328 T CA 0.680 62.624 62.100 -0.260 0.000 1.142 328 T CB -0.186 68.597 68.868 -0.142 0.000 0.868 328 T HN 0.058 nan 8.240 nan 0.000 0.435 329 L N 1.367 122.394 121.223 -0.326 0.000 2.042 329 L HA -0.146 4.179 4.340 -0.025 0.000 0.210 329 L C 2.879 179.451 176.870 -0.498 0.000 1.076 329 L CA 1.554 56.088 54.840 -0.510 0.000 0.749 329 L CB -0.601 40.811 42.059 -1.079 0.000 0.893 329 L HN 0.340 nan 8.230 nan 0.000 0.432 330 R N -0.323 119.954 120.500 -0.371 0.000 2.193 330 R HA -0.098 4.227 4.340 -0.025 0.000 0.229 330 R C 1.820 178.024 176.300 -0.159 0.000 1.110 330 R CA 1.329 57.281 56.100 -0.248 0.000 0.988 330 R CB -0.757 29.469 30.300 -0.123 0.000 0.871 330 R HN 0.196 nan 8.270 nan 0.000 0.458 331 V N 1.110 120.892 119.914 -0.220 0.000 2.346 331 V HA -0.147 3.958 4.120 -0.025 0.000 0.244 331 V C 2.190 178.193 176.094 -0.151 0.000 1.037 331 V CA 1.558 63.741 62.300 -0.196 0.000 1.029 331 V CB -0.705 30.949 31.823 -0.282 0.000 0.663 331 V HN 0.382 nan 8.190 nan 0.000 0.454 332 H N -0.483 118.520 119.070 -0.113 0.000 2.457 332 H HA -0.111 4.430 4.556 -0.024 0.000 0.297 332 H C 2.081 177.356 175.328 -0.089 0.000 1.092 332 H CA 1.652 57.640 56.048 -0.100 0.000 1.309 332 H CB -0.157 29.529 29.762 -0.126 0.000 1.382 332 H HN 0.297 nan 8.280 nan 0.000 0.535 333 L N 0.682 121.901 121.223 -0.006 0.000 2.044 333 L HA 0.059 4.384 4.340 -0.025 0.000 0.205 333 L C 2.498 179.380 176.870 0.020 0.000 1.075 333 L CA 1.713 56.551 54.840 -0.004 0.000 0.747 333 L CB -0.927 41.116 42.059 -0.025 0.000 0.903 333 L HN 0.141 nan 8.230 nan 0.000 0.435 334 A N -0.902 121.925 122.820 0.011 0.000 1.972 334 A HA -0.216 4.089 4.320 -0.025 0.000 0.219 334 A C 2.133 179.728 177.584 0.017 0.000 1.169 334 A CA 1.742 53.792 52.037 0.021 0.000 0.635 334 A CB -0.611 18.397 19.000 0.014 0.000 0.810 334 A HN 0.617 nan 8.150 nan 0.000 0.446 335 E N -0.355 119.856 120.200 0.019 0.000 2.274 335 E HA -0.113 4.222 4.350 -0.025 0.000 0.194 335 E C 1.728 178.342 176.600 0.023 0.000 0.996 335 E CA 0.842 57.256 56.400 0.025 0.000 0.840 335 E CB -0.038 29.690 29.700 0.046 0.000 0.772 335 E HN 0.572 nan 8.360 nan 0.000 0.491 336 K N -0.150 120.265 120.400 0.024 0.000 2.296 336 K HA 0.066 4.371 4.320 -0.025 0.000 0.200 336 K C 0.793 177.402 176.600 0.016 0.000 1.048 336 K CA 0.577 56.875 56.287 0.018 0.000 0.966 336 K CB 0.599 33.111 32.500 0.019 0.000 0.754 336 K HN 0.157 nan 8.250 nan 0.000 0.466 337 G N 1.368 110.179 108.800 0.018 0.000 2.343 337 G HA2 -0.171 3.774 3.960 -0.025 0.000 0.562 337 G HA3 -0.171 3.774 3.960 -0.025 0.000 0.562 337 G C -1.850 173.061 174.900 0.019 0.000 1.269 337 G CA -0.818 44.291 45.100 0.015 0.000 1.011 337 G HN 0.118 nan 8.290 nan 0.000 0.498 338 D N 0.318 120.728 120.400 0.015 0.000 2.350 338 D HA 0.535 5.160 4.640 -0.025 0.000 0.249 338 D C 1.316 177.627 176.300 0.017 0.000 1.119 338 D CA 1.726 55.736 54.000 0.016 0.000 0.886 338 D CB 0.659 41.465 40.800 0.010 0.000 1.195 338 D HN 2.019 nan 8.370 nan 0.000 0.437 339 G N 2.490 111.302 108.800 0.021 0.000 2.338 339 G HA2 -0.005 3.941 3.960 -0.025 0.000 0.296 339 G HA3 -0.005 3.941 3.960 -0.025 0.000 0.296 339 G C 0.171 175.085 174.900 0.024 0.000 1.040 339 G CA 0.432 45.544 45.100 0.021 0.000 1.004 339 G HN 0.723 nan 8.290 nan 0.000 0.509 340 A N -0.422 122.416 122.820 0.030 0.000 2.312 340 A HA 0.819 5.124 4.320 -0.025 0.000 0.328 340 A C 0.173 177.779 177.584 0.038 0.000 1.158 340 A CA -0.505 51.550 52.037 0.030 0.000 0.821 340 A CB 1.024 20.041 19.000 0.028 0.000 1.170 340 A HN 0.482 nan 8.150 nan 0.000 0.490 341 E N 1.236 121.460 120.200 0.039 0.000 2.199 341 E HA 0.505 4.840 4.350 -0.025 0.000 0.269 341 E C -1.105 175.533 176.600 0.063 0.000 0.899 341 E CA -0.489 55.941 56.400 0.050 0.000 0.772 341 E CB 1.967 31.698 29.700 0.052 0.000 1.155 341 E HN 0.590 nan 8.360 nan 0.000 0.408 342 L N 3.026 124.294 121.223 0.075 0.000 2.399 342 L HA 0.482 4.807 4.340 -0.025 0.000 0.266 342 L C -0.116 176.890 176.870 0.226 0.000 1.114 342 L CA -0.637 54.271 54.840 0.114 0.000 0.804 342 L CB 0.653 42.759 42.059 0.080 0.000 1.146 342 L HN 0.409 nan 8.230 nan 0.000 0.451 343 I N 0.560 121.263 120.570 0.223 0.000 2.389 343 I HA 0.146 4.301 4.170 -0.025 0.000 0.288 343 I C -0.726 175.540 176.117 0.248 0.000 0.999 343 I CA -0.462 60.986 61.300 0.246 0.000 1.129 343 I CB 1.443 39.520 38.000 0.128 0.000 1.288 343 I HN 0.572 nan 8.210 nan 0.000 0.444 344 W N 7.249 128.604 121.300 0.092 0.000 2.322 344 W HA 0.097 4.742 4.660 -0.025 0.000 0.328 344 W C -0.127 176.285 176.519 -0.177 0.000 1.395 344 W CA 0.428 57.595 57.345 -0.297 0.000 1.267 344 W CB 0.431 29.584 29.460 -0.513 0.000 1.259 344 W HN 0.459 nan 8.180 nan 0.000 0.560 345 D N 4.442 124.261 120.400 -0.967 0.000 2.629 345 D HA 0.135 4.760 4.640 -0.025 0.000 0.250 345 D C 0.997 176.540 176.300 -1.262 0.000 1.126 345 D CA -0.587 52.919 54.000 -0.823 0.000 0.852 345 D CB 1.494 42.036 40.800 -0.431 0.000 1.335 345 D HN 0.494 nan 8.370 nan 0.000 0.518 346 K N 2.120 121.870 120.400 -1.083 0.000 2.211 346 K HA -0.148 4.157 4.320 -0.025 0.000 0.204 346 K C 0.201 176.542 176.600 -0.431 0.000 1.047 346 K CA 1.169 56.996 56.287 -0.766 0.000 0.935 346 K CB 0.101 32.435 32.500 -0.276 0.000 0.728 346 K HN 0.325 nan 8.250 nan 0.000 0.452 347 D N 1.187 121.372 120.400 -0.357 0.000 2.348 347 D HA -0.051 4.574 4.640 -0.025 0.000 0.211 347 D C -0.123 176.046 176.300 -0.218 0.000 0.998 347 D CA 0.434 54.299 54.000 -0.225 0.000 0.873 347 D CB -0.027 40.674 40.800 -0.164 0.000 0.925 347 D HN 0.350 nan 8.370 nan 0.000 0.524 348 D N 1.178 121.395 120.400 -0.304 0.000 2.317 348 D HA 0.038 4.663 4.640 -0.025 0.000 0.252 348 D C -1.682 174.515 176.300 -0.172 0.000 1.174 348 D CA -1.904 51.953 54.000 -0.240 0.000 0.866 348 D CB 2.550 43.178 40.800 -0.288 0.000 1.127 348 D HN -0.182 nan 8.370 nan 0.000 0.467 349 P HA -0.220 nan 4.420 nan 0.000 0.214 349 P C 1.554 178.873 177.300 0.031 0.000 1.169 349 P CA 1.814 64.905 63.100 -0.014 0.000 0.908 349 P CB 0.106 31.811 31.700 0.007 0.000 0.791 350 S N -0.704 115.021 115.700 0.043 0.000 2.368 350 S HA -0.094 4.362 4.470 -0.025 0.000 0.224 350 S C 2.156 176.842 174.600 0.144 0.000 1.029 350 S CA 1.144 59.406 58.200 0.102 0.000 0.988 350 S CB -1.569 61.694 63.200 0.106 0.000 0.838 350 S HN 0.134 nan 8.310 nan 0.000 0.462 351 A N 1.518 124.354 122.820 0.026 0.000 1.940 351 A HA 0.006 4.311 4.320 -0.025 0.000 0.219 351 A C 2.248 179.931 177.584 0.164 0.000 1.176 351 A CA 1.973 53.990 52.037 -0.034 0.000 0.631 351 A CB -0.722 17.951 19.000 -0.545 0.000 0.814 351 A HN 0.554 nan 8.150 nan 0.000 0.446 352 M N -0.445 119.188 119.600 0.055 0.000 2.288 352 M HA -0.016 4.449 4.480 -0.025 0.000 0.266 352 M C 1.097 177.557 176.300 0.266 0.000 1.072 352 M CA 1.558 56.974 55.300 0.193 0.000 1.132 352 M CB -0.279 32.346 32.600 0.042 0.000 1.386 352 M HN 0.309 nan 8.290 nan 0.000 0.432 353 D N -0.563 119.979 120.400 0.237 0.000 2.144 353 D HA -0.169 4.456 4.640 -0.025 0.000 0.199 353 D C 1.778 178.288 176.300 0.350 0.000 0.984 353 D CA 1.206 55.362 54.000 0.260 0.000 0.834 353 D CB -0.385 40.547 40.800 0.221 0.000 0.955 353 D HN 0.388 nan 8.370 nan 0.000 0.465 354 F N 1.603 121.719 119.950 0.278 0.000 2.026 354 F HA -0.248 4.264 4.527 -0.025 0.000 0.296 354 F C 2.349 178.392 175.800 0.406 0.000 1.133 354 F CA 1.254 59.476 58.000 0.370 0.000 1.188 354 F CB -0.536 38.736 39.000 0.453 0.000 0.968 354 F HN -0.231 nan 8.300 nan 0.000 0.476 355 V N -0.025 120.207 119.914 0.530 0.000 2.392 355 V HA -0.351 3.754 4.120 -0.025 0.000 0.249 355 V C 2.293 178.484 176.094 0.161 0.000 1.059 355 V CA 2.388 64.866 62.300 0.296 0.000 1.051 355 V CB -1.145 30.829 31.823 0.250 0.000 0.658 355 V HN 0.498 nan 8.190 nan 0.000 0.455 356 T N 0.369 115.030 114.554 0.177 0.000 2.643 356 T HA -0.200 4.135 4.350 -0.025 0.000 0.264 356 T C 2.135 176.808 174.700 -0.046 0.000 1.045 356 T CA 2.109 64.248 62.100 0.066 0.000 1.155 356 T CB -0.398 68.542 68.868 0.119 0.000 0.863 356 T HN 0.748 nan 8.240 nan 0.000 0.420 357 S N 2.223 117.975 115.700 0.087 0.000 2.345 357 S HA 0.010 4.465 4.470 -0.025 0.000 0.220 357 S C 2.480 177.130 174.600 0.083 0.000 1.031 357 S CA 1.027 59.299 58.200 0.120 0.000 0.996 357 S CB -0.856 62.566 63.200 0.370 0.000 0.882 357 S HN 0.495 nan 8.310 nan 0.000 0.445 358 A N 2.186 125.103 122.820 0.162 0.000 1.940 358 A HA 0.237 4.542 4.320 -0.025 0.000 0.219 358 A C 2.513 180.286 177.584 0.315 0.000 1.176 358 A CA 1.934 54.132 52.037 0.268 0.000 0.631 358 A CB -1.448 17.628 19.000 0.127 0.000 0.814 358 A HN 0.896 nan 8.150 nan 0.000 0.446 359 A N -0.147 122.775 122.820 0.171 0.000 1.897 359 A HA -0.137 4.168 4.320 -0.025 0.000 0.215 359 A C 1.978 179.561 177.584 -0.002 0.000 1.181 359 A CA 1.596 53.709 52.037 0.126 0.000 0.620 359 A CB -0.516 18.518 19.000 0.056 0.000 0.821 359 A HN 0.518 nan 8.150 nan 0.000 0.443 360 N N 0.278 118.904 118.700 -0.124 0.000 2.142 360 N HA -0.072 4.653 4.740 -0.025 0.000 0.186 360 N C 1.716 177.177 175.510 -0.081 0.000 1.023 360 N CA 1.267 54.202 53.050 -0.192 0.000 0.852 360 N CB -0.497 37.659 38.487 -0.551 0.000 0.998 360 N HN 0.490 nan 8.380 nan 0.000 0.424 361 L N 0.757 121.910 121.223 -0.117 0.000 2.013 361 L HA -0.187 4.139 4.340 -0.025 0.000 0.212 361 L C 2.654 179.511 176.870 -0.021 0.000 1.073 361 L CA 1.180 55.909 54.840 -0.184 0.000 0.753 361 L CB -0.354 41.264 42.059 -0.735 0.000 0.890 361 L HN 0.144 nan 8.230 nan 0.000 0.432 362 R N 0.002 120.530 120.500 0.047 0.000 2.082 362 R HA -0.180 4.145 4.340 -0.025 0.000 0.234 362 R C 2.275 178.608 176.300 0.056 0.000 1.136 362 R CA 1.933 58.027 56.100 -0.010 0.000 0.935 362 R CB -0.601 29.541 30.300 -0.262 0.000 0.842 362 R HN 0.376 nan 8.270 nan 0.000 0.430 363 M N -1.180 118.423 119.600 0.005 0.000 2.082 363 M HA -0.261 4.204 4.480 -0.025 0.000 0.258 363 M C 2.274 178.639 176.300 0.108 0.000 1.069 363 M CA 2.050 57.367 55.300 0.028 0.000 1.102 363 M CB -0.718 31.880 32.600 -0.003 0.000 1.336 363 M HN 0.263 nan 8.290 nan 0.000 0.404 364 H N 0.611 119.689 119.070 0.013 0.000 2.352 364 H HA -0.115 4.426 4.556 -0.025 0.000 0.299 364 H C 1.736 177.069 175.328 0.009 0.000 1.097 364 H CA 2.140 58.193 56.048 0.009 0.000 1.311 364 H CB -0.208 29.550 29.762 -0.007 0.000 1.377 364 H HN 0.315 nan 8.280 nan 0.000 0.504 365 I N -0.591 119.993 120.570 0.024 0.000 2.194 365 I HA -0.291 3.864 4.170 -0.025 0.000 0.246 365 I C 0.991 176.960 176.117 -0.246 0.000 1.093 365 I CA 1.214 62.447 61.300 -0.112 0.000 1.355 365 I CB -0.259 37.733 38.000 -0.013 0.000 1.046 365 I HN 0.194 nan 8.210 nan 0.000 0.413 366 F N 0.739 120.582 119.950 -0.179 0.000 2.696 366 F HA 0.173 4.685 4.527 -0.024 0.000 0.296 366 F C 1.385 177.097 175.800 -0.147 0.000 1.181 366 F CA -0.045 57.856 58.000 -0.164 0.000 1.411 366 F CB -0.663 38.267 39.000 -0.115 0.000 1.014 366 F HN -0.093 nan 8.300 nan 0.000 0.512 367 S N 1.096 116.746 115.700 -0.084 0.000 3.608 367 S HA -0.218 4.237 4.470 -0.025 0.000 0.382 367 S C -0.074 174.514 174.600 -0.021 0.000 0.945 367 S CA 0.242 58.377 58.200 -0.108 0.000 1.256 367 S CB -1.104 62.030 63.200 -0.109 0.000 0.913 367 S HN 0.392 nan 8.310 nan 0.000 0.518 368 M N 2.002 121.609 119.600 0.011 0.000 2.602 368 M HA 0.420 4.885 4.480 -0.025 0.000 0.312 368 M C 0.114 176.444 176.300 0.050 0.000 1.181 368 M CA -0.828 54.489 55.300 0.027 0.000 0.910 368 M CB 1.368 33.980 32.600 0.021 0.000 1.723 368 M HN 0.223 nan 8.290 nan 0.000 0.459 369 N N 2.520 121.245 118.700 0.041 0.000 2.470 369 N HA 0.272 4.998 4.740 -0.025 0.000 0.268 369 N C -0.831 174.709 175.510 0.051 0.000 1.136 369 N CA 0.276 53.360 53.050 0.058 0.000 0.961 369 N CB 0.844 39.356 38.487 0.042 0.000 1.067 369 N HN 0.559 nan 8.380 nan 0.000 0.468 370 M N 1.859 121.503 119.600 0.074 0.000 2.228 370 M HA 0.112 4.577 4.480 -0.025 0.000 0.351 370 M C 0.709 177.031 176.300 0.037 0.000 1.233 370 M CA 0.438 55.760 55.300 0.037 0.000 1.129 370 M CB 0.656 33.298 32.600 0.070 0.000 1.604 370 M HN 0.083 nan 8.290 nan 0.000 0.457 371 K N 1.149 121.545 120.400 -0.008 0.000 2.095 371 K HA 0.367 4.672 4.320 -0.025 0.000 0.252 371 K C 0.103 176.733 176.600 0.051 0.000 0.977 371 K CA -0.590 55.713 56.287 0.027 0.000 0.900 371 K CB 1.344 33.851 32.500 0.013 0.000 1.060 371 K HN 0.803 nan 8.250 nan 0.000 0.449 372 S N 0.623 116.392 115.700 0.114 0.000 2.589 372 S HA 0.052 4.507 4.470 -0.025 0.000 0.265 372 S C 1.156 175.856 174.600 0.166 0.000 1.342 372 S CA -0.365 57.940 58.200 0.174 0.000 1.005 372 S CB 1.260 64.569 63.200 0.182 0.000 0.909 372 S HN 0.761 nan 8.310 nan 0.000 0.555 373 R N 0.082 120.707 120.500 0.209 0.000 2.081 373 R HA -0.101 4.224 4.340 -0.025 0.000 0.235 373 R C 2.100 178.506 176.300 0.177 0.000 1.131 373 R CA 1.609 57.817 56.100 0.180 0.000 0.960 373 R CB -0.552 29.872 30.300 0.207 0.000 0.856 373 R HN 0.784 nan 8.270 nan 0.000 0.436 374 F N 1.728 121.721 119.950 0.073 0.000 2.065 374 F HA -0.272 4.240 4.527 -0.026 0.000 0.298 374 F C 1.585 177.416 175.800 0.052 0.000 1.112 374 F CA 2.318 60.352 58.000 0.058 0.000 1.212 374 F CB -0.277 38.753 39.000 0.049 0.000 0.975 374 F HN 0.101 nan 8.300 nan 0.000 0.476 375 D N 0.251 120.813 120.400 0.270 0.000 2.144 375 D HA -0.148 4.477 4.640 -0.025 0.000 0.200 375 D C 2.326 178.648 176.300 0.037 0.000 0.978 375 D CA 1.603 55.691 54.000 0.147 0.000 0.833 375 D CB -0.240 40.657 40.800 0.162 0.000 0.961 375 D HN 0.360 nan 8.370 nan 0.000 0.470 376 I N 0.369 120.966 120.570 0.044 0.000 2.315 376 I HA -0.196 3.960 4.170 -0.025 0.000 0.248 376 I C 2.320 178.456 176.117 0.032 0.000 1.117 376 I CA 0.779 62.095 61.300 0.027 0.000 1.404 376 I CB -0.125 37.893 38.000 0.030 0.000 1.071 376 I HN -0.029 nan 8.210 nan 0.000 0.419 377 K N 0.852 121.257 120.400 0.010 0.000 2.063 377 K HA -0.173 4.132 4.320 -0.025 0.000 0.208 377 K C 2.257 178.846 176.600 -0.017 0.000 1.048 377 K CA 1.688 57.981 56.287 0.010 0.000 0.928 377 K CB 0.043 32.498 32.500 -0.075 0.000 0.713 377 K HN 0.179 nan 8.250 nan 0.000 0.442 378 S N 0.891 116.534 115.700 -0.095 0.000 2.356 378 S HA -0.133 4.322 4.470 -0.025 0.000 0.223 378 S C 1.904 176.501 174.600 -0.005 0.000 1.032 378 S CA 1.577 59.732 58.200 -0.076 0.000 1.005 378 S CB -0.123 63.017 63.200 -0.100 0.000 0.867 378 S HN 0.312 nan 8.310 nan 0.000 0.449 379 M N 0.816 120.419 119.600 0.005 0.000 2.156 379 M HA -0.005 4.460 4.480 -0.025 0.000 0.264 379 M C 2.508 178.823 176.300 0.024 0.000 1.067 379 M CA 1.325 56.634 55.300 0.015 0.000 1.131 379 M CB -0.473 32.125 32.600 -0.002 0.000 1.368 379 M HN 0.381 nan 8.290 nan 0.000 0.416 380 A N 0.233 123.074 122.820 0.036 0.000 1.898 380 A HA -0.012 4.293 4.320 -0.025 0.000 0.216 380 A C 2.223 179.901 177.584 0.156 0.000 1.181 380 A CA 1.803 53.847 52.037 0.012 0.000 0.620 380 A CB -1.300 17.726 19.000 0.043 0.000 0.819 380 A HN 0.548 nan 8.150 nan 0.000 0.442 381 G N -1.286 107.670 108.800 0.261 0.000 2.985 381 G HA2 0.125 4.070 3.960 -0.025 0.000 0.209 381 G HA3 0.125 4.070 3.960 -0.025 0.000 0.209 381 G C 0.339 175.319 174.900 0.134 0.000 1.165 381 G CA 0.313 45.576 45.100 0.271 0.000 0.776 381 G HN 0.466 nan 8.290 nan 0.000 0.541 382 N N 0.160 118.913 118.700 0.088 0.000 2.714 382 N HA -0.152 4.573 4.740 -0.025 0.000 0.252 382 N C 0.124 175.658 175.510 0.040 0.000 1.014 382 N CA 0.653 53.739 53.050 0.059 0.000 0.735 382 N CB -1.169 37.359 38.487 0.068 0.000 0.924 382 N HN 0.406 nan 8.380 nan 0.000 0.540 383 I N 1.054 121.634 120.570 0.018 0.000 2.618 383 I HA 0.045 4.200 4.170 -0.025 0.000 0.284 383 I C 1.131 177.245 176.117 -0.006 0.000 1.146 383 I CA 0.257 61.553 61.300 -0.007 0.000 1.425 383 I CB 0.429 38.400 38.000 -0.049 0.000 1.383 383 I HN 0.036 nan 8.210 nan 0.000 0.562 384 I N 8.190 128.759 120.570 -0.002 0.000 2.330 384 I HA 0.276 4.431 4.170 -0.025 0.000 0.289 384 I C -2.018 174.092 176.117 -0.011 0.000 1.001 384 I CA -1.894 59.407 61.300 0.001 0.000 1.193 384 I CB 1.078 39.086 38.000 0.012 0.000 1.345 384 I HN 0.304 nan 8.210 nan 0.000 0.461 385 P HA 0.156 nan 4.420 nan 0.000 0.264 385 P C -0.809 176.460 177.300 -0.051 0.000 1.183 385 P CA 0.098 63.181 63.100 -0.029 0.000 0.763 385 P CB 0.624 32.309 31.700 -0.025 0.000 0.807 386 A N 3.041 125.827 122.820 -0.056 0.000 2.549 386 A HA 0.822 5.127 4.320 -0.025 0.000 0.297 386 A C -0.713 176.827 177.584 -0.073 0.000 1.061 386 A CA -0.639 51.360 52.037 -0.064 0.000 0.690 386 A CB 1.170 20.152 19.000 -0.029 0.000 1.287 386 A HN 0.568 nan 8.150 nan 0.000 0.402 387 I N -2.125 118.392 120.570 -0.089 0.000 3.174 387 I HA 0.802 4.957 4.170 -0.025 0.000 0.313 387 I C 0.756 176.846 176.117 -0.046 0.000 1.155 387 I CA -0.776 60.479 61.300 -0.076 0.000 0.977 387 I CB 1.895 39.817 38.000 -0.130 0.000 1.248 387 I HN 0.651 nan 8.210 nan 0.000 0.453 388 A N 1.641 124.444 122.820 -0.029 0.000 1.873 388 A HA -0.079 4.226 4.320 -0.025 0.000 0.215 388 A C 2.192 179.757 177.584 -0.030 0.000 1.186 388 A CA 2.534 54.558 52.037 -0.022 0.000 0.616 388 A CB -1.498 17.491 19.000 -0.019 0.000 0.823 388 A HN 0.976 nan 8.150 nan 0.000 0.442 389 T N -2.271 112.269 114.554 -0.024 0.000 2.665 389 T HA -0.203 4.132 4.350 -0.025 0.000 0.268 389 T C 1.811 176.509 174.700 -0.002 0.000 1.035 389 T CA 2.299 64.392 62.100 -0.011 0.000 1.151 389 T CB -1.303 67.578 68.868 0.021 0.000 0.862 389 T HN 0.351 nan 8.240 nan 0.000 0.438 390 T N 2.346 116.899 114.554 -0.001 0.000 2.708 390 T HA -0.093 4.242 4.350 -0.025 0.000 0.266 390 T C 2.089 176.788 174.700 -0.002 0.000 1.037 390 T CA 1.357 63.464 62.100 0.011 0.000 1.146 390 T CB -0.497 68.368 68.868 -0.005 0.000 0.865 390 T HN 0.428 nan 8.240 nan 0.000 0.435 391 N N 1.391 120.083 118.700 -0.014 0.000 2.166 391 N HA -0.011 4.714 4.740 -0.025 0.000 0.186 391 N C 2.128 177.625 175.510 -0.022 0.000 1.019 391 N CA 1.254 54.295 53.050 -0.015 0.000 0.856 391 N CB -0.424 38.057 38.487 -0.010 0.000 0.993 391 N HN 0.433 nan 8.380 nan 0.000 0.426 392 A N 0.772 123.573 122.820 -0.033 0.000 1.930 392 A HA -0.044 4.261 4.320 -0.025 0.000 0.217 392 A C 2.539 180.098 177.584 -0.041 0.000 1.175 392 A CA 1.023 53.028 52.037 -0.053 0.000 0.627 392 A CB -0.626 18.325 19.000 -0.081 0.000 0.815 392 A HN 0.088 nan 8.150 nan 0.000 0.443 393 V N -0.101 119.799 119.914 -0.024 0.000 2.261 393 V HA -0.253 3.852 4.120 -0.025 0.000 0.246 393 V C 2.381 178.465 176.094 -0.017 0.000 1.047 393 V CA 2.095 64.387 62.300 -0.014 0.000 1.015 393 V CB -0.713 31.114 31.823 0.006 0.000 0.642 393 V HN 0.504 nan 8.190 nan 0.000 0.446 394 I N 0.817 121.378 120.570 -0.015 0.000 2.208 394 I HA -0.220 3.936 4.170 -0.025 0.000 0.245 394 I C 2.540 178.636 176.117 -0.034 0.000 1.097 394 I CA 1.754 63.040 61.300 -0.022 0.000 1.363 394 I CB -0.924 37.064 38.000 -0.020 0.000 1.051 394 I HN 0.220 nan 8.210 nan 0.000 0.413 395 A N 0.183 122.982 122.820 -0.035 0.000 1.933 395 A HA -0.101 4.204 4.320 -0.025 0.000 0.218 395 A C 2.496 180.051 177.584 -0.048 0.000 1.175 395 A CA 1.802 53.812 52.037 -0.044 0.000 0.628 395 A CB -1.482 17.495 19.000 -0.037 0.000 0.814 395 A HN 0.449 nan 8.150 nan 0.000 0.444 396 G N -0.194 108.582 108.800 -0.041 0.000 2.402 396 G HA2 -0.130 3.815 3.960 -0.025 0.000 0.216 396 G HA3 -0.130 3.815 3.960 -0.025 0.000 0.216 396 G C 1.526 176.408 174.900 -0.030 0.000 1.162 396 G CA 0.968 46.046 45.100 -0.036 0.000 0.777 396 G HN 0.436 nan 8.290 nan 0.000 0.539 397 L N 0.104 121.310 121.223 -0.028 0.000 2.131 397 L HA 0.011 4.336 4.340 -0.025 0.000 0.210 397 L C 2.798 179.648 176.870 -0.033 0.000 1.092 397 L CA 0.489 55.314 54.840 -0.026 0.000 0.759 397 L CB -0.325 41.718 42.059 -0.026 0.000 0.903 397 L HN 0.196 nan 8.230 nan 0.000 0.435 398 I N -0.865 119.677 120.570 -0.047 0.000 2.226 398 I HA -0.259 3.896 4.170 -0.025 0.000 0.245 398 I C 2.388 178.468 176.117 -0.062 0.000 1.100 398 I CA 1.060 62.324 61.300 -0.059 0.000 1.374 398 I CB -0.218 37.736 38.000 -0.076 0.000 1.057 398 I HN 0.020 nan 8.210 nan 0.000 0.413 399 V N 0.853 120.728 119.914 -0.065 0.000 2.427 399 V HA -0.237 3.868 4.120 -0.025 0.000 0.248 399 V C 2.346 178.447 176.094 0.012 0.000 1.051 399 V CA 1.450 63.717 62.300 -0.055 0.000 1.048 399 V CB -0.453 31.340 31.823 -0.051 0.000 0.666 399 V HN 0.361 nan 8.190 nan 0.000 0.456 400 L N -0.420 120.807 121.223 0.008 0.000 2.046 400 L HA -0.147 4.178 4.340 -0.025 0.000 0.208 400 L C 2.763 179.646 176.870 0.023 0.000 1.077 400 L CA 1.351 56.205 54.840 0.022 0.000 0.747 400 L CB -0.571 41.494 42.059 0.010 0.000 0.896 400 L HN 0.314 nan 8.230 nan 0.000 0.432 401 E N 0.137 120.341 120.200 0.006 0.000 2.072 401 E HA -0.142 4.194 4.350 -0.025 0.000 0.191 401 E C 2.205 178.818 176.600 0.022 0.000 0.985 401 E CA 1.287 57.690 56.400 0.005 0.000 0.801 401 E CB -0.401 29.291 29.700 -0.014 0.000 0.750 401 E HN 0.503 nan 8.360 nan 0.000 0.452 402 G N 1.146 109.961 108.800 0.024 0.000 2.432 402 G HA2 -0.208 3.737 3.960 -0.025 0.000 0.219 402 G HA3 -0.208 3.737 3.960 -0.025 0.000 0.219 402 G C 1.725 176.701 174.900 0.126 0.000 1.135 402 G CA 0.398 45.534 45.100 0.060 0.000 0.767 402 G HN 0.174 nan 8.290 nan 0.000 0.550 403 L N -0.011 121.289 121.223 0.128 0.000 2.141 403 L HA -0.037 4.288 4.340 -0.025 0.000 0.209 403 L C 2.951 179.863 176.870 0.071 0.000 1.094 403 L CA 0.891 55.804 54.840 0.122 0.000 0.763 403 L CB -0.240 41.881 42.059 0.103 0.000 0.908 403 L HN 0.128 nan 8.230 nan 0.000 0.437 404 K N 0.524 120.956 120.400 0.053 0.000 1.985 404 K HA -0.140 4.165 4.320 -0.025 0.000 0.210 404 K C 2.062 178.685 176.600 0.038 0.000 1.047 404 K CA 1.416 57.725 56.287 0.036 0.000 0.932 404 K CB -0.514 32.002 32.500 0.027 0.000 0.716 404 K HN 0.268 nan 8.250 nan 0.000 0.439 405 I N 1.660 122.255 120.570 0.042 0.000 2.185 405 I HA -0.299 3.856 4.170 -0.025 0.000 0.246 405 I C 2.272 178.418 176.117 0.048 0.000 1.088 405 I CA 1.354 62.679 61.300 0.042 0.000 1.347 405 I CB -0.372 37.655 38.000 0.045 0.000 1.041 405 I HN 0.096 nan 8.210 nan 0.000 0.415 406 L N -0.527 120.736 121.223 0.065 0.000 2.465 406 L HA -0.064 4.262 4.340 -0.025 0.000 0.224 406 L C 1.953 178.842 176.870 0.031 0.000 1.145 406 L CA 0.562 55.436 54.840 0.057 0.000 0.834 406 L CB -0.358 41.748 42.059 0.078 0.000 0.944 406 L HN 0.118 nan 8.230 nan 0.000 0.451 407 S N -0.344 115.374 115.700 0.030 0.000 2.556 407 S HA 0.205 4.660 4.470 -0.025 0.000 0.216 407 S C 1.375 175.985 174.600 0.017 0.000 0.970 407 S CA 0.548 58.759 58.200 0.019 0.000 0.912 407 S CB 0.505 63.717 63.200 0.019 0.000 0.790 407 S HN 0.608 nan 8.310 nan 0.000 0.504 408 G N 2.417 111.229 108.800 0.020 0.000 2.198 408 G HA2 -0.271 3.674 3.960 -0.025 0.000 0.260 408 G HA3 -0.271 3.674 3.960 -0.025 0.000 0.260 408 G C 0.073 174.982 174.900 0.016 0.000 1.025 408 G CA 0.147 45.258 45.100 0.017 0.000 0.769 408 G HN 0.512 nan 8.290 nan 0.000 0.507 409 K N 0.260 120.671 120.400 0.018 0.000 3.010 409 K HA 0.358 4.663 4.320 -0.025 0.000 0.211 409 K C 1.805 178.414 176.600 0.016 0.000 1.146 409 K CA -0.800 55.496 56.287 0.016 0.000 1.070 409 K CB 0.277 32.787 32.500 0.016 0.000 0.908 409 K HN 0.238 nan 8.250 nan 0.000 0.463 410 I N 2.000 122.580 120.570 0.016 0.000 2.399 410 I HA -0.310 3.845 4.170 -0.025 0.000 0.254 410 I C 1.712 177.837 176.117 0.013 0.000 1.146 410 I CA 1.657 62.966 61.300 0.015 0.000 1.412 410 I CB -0.910 37.098 38.000 0.014 0.000 1.076 410 I HN 0.456 nan 8.210 nan 0.000 0.432 411 D N 0.801 121.209 120.400 0.013 0.000 2.263 411 D HA -0.232 4.393 4.640 -0.025 0.000 0.208 411 D C 1.558 177.866 176.300 0.013 0.000 0.971 411 D CA 0.876 54.884 54.000 0.012 0.000 0.867 411 D CB -0.349 40.458 40.800 0.012 0.000 0.929 411 D HN 0.526 nan 8.370 nan 0.000 0.492 412 Q N -0.342 119.466 119.800 0.013 0.000 2.319 412 Q HA 0.131 4.456 4.340 -0.025 0.000 0.202 412 Q C 0.466 176.474 176.000 0.012 0.000 0.896 412 Q CA -0.233 55.578 55.803 0.013 0.000 0.942 412 Q CB 0.796 29.542 28.738 0.013 0.000 1.083 412 Q HN 0.226 nan 8.270 nan 0.000 0.510 413 C N 2.013 121.320 119.300 0.011 0.000 2.595 413 C HA 0.392 4.837 4.460 -0.025 0.000 0.384 413 C C 0.617 175.610 174.990 0.004 0.000 1.289 413 C CA -0.256 58.766 59.018 0.006 0.000 2.372 413 C CB -0.058 27.685 27.740 0.005 0.000 2.593 413 C HN 0.453 nan 8.230 nan 0.000 0.639 414 R N 0.405 120.902 120.500 -0.005 0.000 2.733 414 R HA 0.455 4.780 4.340 -0.025 0.000 0.272 414 R C -1.614 174.664 176.300 -0.036 0.000 1.029 414 R CA -0.640 55.456 56.100 -0.006 0.000 0.888 414 R CB 0.617 30.923 30.300 0.010 0.000 1.251 414 R HN 0.494 nan 8.270 nan 0.000 0.464 415 T N 2.126 116.651 114.554 -0.048 0.000 2.729 415 T HA 0.414 4.749 4.350 -0.025 0.000 0.296 415 T C 0.162 174.758 174.700 -0.172 0.000 0.928 415 T CA -0.206 61.800 62.100 -0.156 0.000 1.045 415 T CB 0.086 68.852 68.868 -0.171 0.000 0.902 415 T HN 0.234 nan 8.240 nan 0.000 0.500 416 I N 3.952 124.388 120.570 -0.224 0.000 2.404 416 I HA 0.447 4.602 4.170 -0.025 0.000 0.293 416 I C -0.679 175.306 176.117 -0.220 0.000 0.992 416 I CA -0.795 60.435 61.300 -0.116 0.000 1.149 416 I CB 1.248 39.219 38.000 -0.050 0.000 1.315 416 I HN 0.482 nan 8.210 nan 0.000 0.446 417 F N 6.084 126.042 119.950 0.013 0.000 2.443 417 F HA 0.456 4.969 4.527 -0.024 0.000 0.335 417 F C -0.208 175.602 175.800 0.017 0.000 1.104 417 F CA -0.851 57.158 58.000 0.016 0.000 1.013 417 F CB 1.668 40.676 39.000 0.014 0.000 1.136 417 F HN 0.224 nan 8.300 nan 0.000 0.470 418 L N 5.139 126.484 121.223 0.203 0.000 2.276 418 L HA 0.502 4.827 4.340 -0.025 0.000 0.286 418 L C -0.683 176.268 176.870 0.135 0.000 1.024 418 L CA -0.310 54.609 54.840 0.131 0.000 0.826 418 L CB 0.011 42.124 42.059 0.091 0.000 1.211 418 L HN 0.465 nan 8.230 nan 0.000 0.422 419 N N 3.633 122.393 118.700 0.100 0.000 2.478 419 N HA 0.239 4.964 4.740 -0.025 0.000 0.275 419 N C 0.379 175.921 175.510 0.054 0.000 1.221 419 N CA -0.477 52.615 53.050 0.070 0.000 0.979 419 N CB 1.387 39.895 38.487 0.034 0.000 1.202 419 N HN 0.606 nan 8.380 nan 0.000 0.564 420 K N -0.119 120.300 120.400 0.031 0.000 2.137 420 K HA 0.019 4.324 4.320 -0.025 0.000 0.202 420 K C -0.155 176.405 176.600 -0.068 0.000 1.052 420 K CA 1.116 57.389 56.287 -0.024 0.000 0.961 420 K CB 0.290 32.766 32.500 -0.041 0.000 0.741 420 K HN 0.396 nan 8.250 nan 0.000 0.452 421 Q N 0.241 120.016 119.800 -0.042 0.000 2.413 421 Q HA 0.363 4.688 4.340 -0.025 0.000 0.276 421 Q C -2.656 173.330 176.000 -0.023 0.000 1.099 421 Q CA -2.441 53.336 55.803 -0.043 0.000 0.814 421 Q CB 2.238 30.948 28.738 -0.047 0.000 1.379 421 Q HN 0.041 nan 8.270 nan 0.000 0.436 422 P HA 0.035 nan 4.420 nan 0.000 0.271 422 P C -0.961 176.329 177.300 -0.016 0.000 1.218 422 P CA -0.286 62.806 63.100 -0.013 0.000 0.780 422 P CB 0.562 32.255 31.700 -0.012 0.000 0.901 423 N N 2.592 121.283 118.700 -0.015 0.000 2.364 423 N HA 0.166 4.891 4.740 -0.025 0.000 0.264 423 N C -2.016 173.484 175.510 -0.017 0.000 1.263 423 N CA -2.105 50.932 53.050 -0.021 0.000 0.959 423 N CB -1.559 36.912 38.487 -0.026 0.000 1.204 423 N HN 0.126 nan 8.380 nan 0.000 0.550 424 P HA -0.085 nan 4.420 nan 0.000 0.220 424 P C 0.573 177.865 177.300 -0.012 0.000 1.144 424 P CA 1.189 64.279 63.100 -0.016 0.000 0.800 424 P CB 0.192 31.881 31.700 -0.018 0.000 0.772 425 R N -0.777 119.716 120.500 -0.012 0.000 2.356 425 R HA 0.166 4.491 4.340 -0.025 0.000 0.234 425 R C 0.497 176.794 176.300 -0.005 0.000 0.929 425 R CA -0.038 56.058 56.100 -0.007 0.000 1.084 425 R CB -0.372 29.925 30.300 -0.006 0.000 1.105 425 R HN 0.216 nan 8.270 nan 0.000 0.515 426 K N 0.383 120.779 120.400 -0.006 0.000 3.281 426 K HA -0.180 4.125 4.320 -0.025 0.000 0.295 426 K C -0.548 176.051 176.600 -0.001 0.000 1.233 426 K CA 0.965 57.249 56.287 -0.005 0.000 0.866 426 K CB -0.970 31.528 32.500 -0.004 0.000 1.265 426 K HN 0.158 nan 8.250 nan 0.000 0.482 427 K N 0.975 121.376 120.400 0.001 0.000 2.263 427 K HA 0.197 4.502 4.320 -0.025 0.000 0.272 427 K C 0.770 177.377 176.600 0.013 0.000 1.033 427 K CA -0.432 55.861 56.287 0.009 0.000 0.884 427 K CB 1.231 33.740 32.500 0.015 0.000 1.107 427 K HN -0.022 nan 8.250 nan 0.000 0.460 428 L N 4.235 125.468 121.223 0.017 0.000 2.202 428 L HA 0.169 4.494 4.340 -0.025 0.000 0.205 428 L C 0.007 176.903 176.870 0.043 0.000 1.083 428 L CA 1.212 56.065 54.840 0.021 0.000 0.790 428 L CB 0.377 42.444 42.059 0.014 0.000 0.942 428 L HN 0.493 nan 8.230 nan 0.000 0.452 429 L N 0.692 121.942 121.223 0.045 0.000 2.280 429 L HA 0.379 4.704 4.340 -0.025 0.000 0.287 429 L C -1.087 175.827 176.870 0.074 0.000 1.023 429 L CA -0.684 54.195 54.840 0.064 0.000 0.819 429 L CB 1.639 43.725 42.059 0.045 0.000 1.212 429 L HN -0.306 nan 8.230 nan 0.000 0.420 430 V N 5.230 125.217 119.914 0.121 0.000 2.311 430 V HA 0.319 4.424 4.120 -0.025 0.000 0.275 430 V C -2.020 174.177 176.094 0.172 0.000 1.022 430 V CA -1.567 60.812 62.300 0.131 0.000 0.830 430 V CB 0.960 32.858 31.823 0.126 0.000 1.012 430 V HN 0.562 nan 8.190 nan 0.000 0.452 431 P HA 0.395 nan 4.420 nan 0.000 0.285 431 P C -0.822 176.541 177.300 0.104 0.000 1.259 431 P CA -0.272 62.881 63.100 0.089 0.000 0.794 431 P CB 1.385 33.114 31.700 0.049 0.000 0.940 432 C N 2.148 121.515 119.300 0.113 0.000 2.634 432 C HA 0.718 5.163 4.460 -0.025 0.000 0.313 432 C C 0.718 175.749 174.990 0.068 0.000 1.198 432 C CA -0.489 58.597 59.018 0.114 0.000 1.605 432 C CB 1.563 29.427 27.740 0.206 0.000 2.196 432 C HN 0.680 nan 8.230 nan 0.000 0.486 433 A N 2.299 125.152 122.820 0.055 0.000 2.445 433 A HA 0.509 4.814 4.320 -0.025 0.000 0.242 433 A C -0.183 177.424 177.584 0.038 0.000 1.075 433 A CA -0.068 51.992 52.037 0.038 0.000 0.777 433 A CB 0.086 19.105 19.000 0.031 0.000 1.013 433 A HN 0.877 nan 8.150 nan 0.000 0.493 434 L N 2.462 123.702 121.223 0.027 0.000 2.410 434 L HA 0.115 4.440 4.340 -0.025 0.000 0.273 434 L C -0.088 176.801 176.870 0.031 0.000 1.152 434 L CA -0.390 54.466 54.840 0.026 0.000 0.855 434 L CB 0.253 42.322 42.059 0.017 0.000 1.129 434 L HN 0.635 nan 8.230 nan 0.000 0.463 435 D N 4.740 125.164 120.400 0.040 0.000 2.341 435 D HA 0.246 4.871 4.640 -0.025 0.000 0.245 435 D C -2.030 174.294 176.300 0.040 0.000 1.106 435 D CA -1.040 52.988 54.000 0.045 0.000 0.905 435 D CB 1.003 41.842 40.800 0.065 0.000 1.202 435 D HN 0.284 nan 8.370 nan 0.000 0.426 436 P HA 0.256 nan 4.420 nan 0.000 0.276 436 P C -2.705 174.610 177.300 0.025 0.000 1.261 436 P CA -1.460 61.656 63.100 0.026 0.000 0.800 436 P CB -0.302 31.411 31.700 0.023 0.000 1.066 437 P HA 0.018 nan 4.420 nan 0.000 0.264 437 P C 0.054 177.344 177.300 -0.017 0.000 1.183 437 P CA 0.454 63.545 63.100 -0.014 0.000 0.763 437 P CB -0.174 31.515 31.700 -0.018 0.000 0.807 438 N N 4.844 123.508 118.700 -0.059 0.000 2.411 438 N HA 0.068 4.793 4.740 -0.025 0.000 0.259 438 N C -1.137 174.332 175.510 -0.067 0.000 1.103 438 N CA -1.659 51.346 53.050 -0.075 0.000 0.954 438 N CB 0.613 38.947 38.487 -0.254 0.000 1.085 438 N HN 0.272 nan 8.380 nan 0.000 0.485 439 P HA -0.105 nan 4.420 nan 0.000 0.225 439 P C -0.076 177.215 177.300 -0.015 0.000 1.148 439 P CA 1.046 64.137 63.100 -0.015 0.000 0.779 439 P CB 0.280 31.981 31.700 0.002 0.000 0.780 440 N N -0.872 117.813 118.700 -0.025 0.000 2.270 440 N HA 0.013 4.738 4.740 -0.025 0.000 0.198 440 N C 0.250 175.742 175.510 -0.031 0.000 1.117 440 N CA -0.070 52.976 53.050 -0.008 0.000 0.845 440 N CB -0.387 38.106 38.487 0.010 0.000 0.980 440 N HN 0.163 nan 8.380 nan 0.000 0.486 441 C N 2.431 121.674 119.300 -0.096 0.000 2.629 441 C HA 0.063 4.508 4.460 -0.025 0.000 0.410 441 C C 1.603 176.542 174.990 -0.084 0.000 1.339 441 C CA -0.553 58.355 59.018 -0.183 0.000 1.810 441 C CB -1.345 26.257 27.740 -0.230 0.000 2.549 441 C HN 0.552 nan 8.230 nan 0.000 0.589 442 Y N 4.709 125.007 120.300 -0.004 0.000 2.470 442 Y HA 0.391 4.926 4.550 -0.024 0.000 0.302 442 Y C 0.772 176.726 175.900 0.091 0.000 1.194 442 Y CA -0.020 58.098 58.100 0.029 0.000 1.271 442 Y CB -0.714 37.762 38.460 0.027 0.000 1.092 442 Y HN 0.371 nan 8.280 nan 0.000 0.513 443 V N -0.619 119.256 119.914 -0.066 0.000 3.054 443 V HA -0.094 4.011 4.120 -0.025 0.000 0.227 443 V C 2.078 178.120 176.094 -0.086 0.000 1.252 443 V CA 0.898 63.126 62.300 -0.121 0.000 1.279 443 V CB -0.098 31.507 31.823 -0.363 0.000 1.118 443 V HN 0.601 nan 8.190 nan 0.000 0.504 444 C N 1.301 120.532 119.300 -0.115 0.000 2.697 444 C HA 0.707 5.152 4.460 -0.025 0.000 0.267 444 C C 1.295 176.268 174.990 -0.027 0.000 1.278 444 C CA -0.696 58.279 59.018 -0.072 0.000 1.708 444 C CB -1.578 26.108 27.740 -0.089 0.000 1.860 444 C HN 0.374 nan 8.230 nan 0.000 0.589 445 A N 2.045 124.859 122.820 -0.010 0.000 2.332 445 A HA 0.556 4.861 4.320 -0.025 0.000 0.258 445 A C 0.642 178.240 177.584 0.023 0.000 1.087 445 A CA 0.461 52.500 52.037 0.004 0.000 0.802 445 A CB 0.136 19.141 19.000 0.009 0.000 1.042 445 A HN 0.982 nan 8.150 nan 0.000 0.489 446 S N 1.637 117.346 115.700 0.015 0.000 2.528 446 S HA 0.391 4.847 4.470 -0.025 0.000 0.277 446 S C -0.218 174.390 174.600 0.014 0.000 1.297 446 S CA -0.510 57.699 58.200 0.015 0.000 1.052 446 S CB 0.437 63.642 63.200 0.009 0.000 0.917 446 S HN 0.654 nan 8.310 nan 0.000 0.492 447 K N 0.345 120.751 120.400 0.010 0.000 3.393 447 K HA -0.091 4.214 4.320 -0.025 0.000 0.272 447 K C -2.375 174.224 176.600 -0.002 0.000 1.004 447 K CA 0.383 56.665 56.287 -0.008 0.000 0.764 447 K CB -2.468 30.026 32.500 -0.011 0.000 1.373 447 K HN 0.720 nan 8.250 nan 0.000 0.458 448 P HA 0.138 nan 4.420 nan 0.000 0.268 448 P C -0.268 177.023 177.300 -0.015 0.000 1.205 448 P CA 0.429 63.558 63.100 0.048 0.000 0.771 448 P CB 0.933 32.726 31.700 0.155 0.000 0.858 449 E N 0.979 121.177 120.200 -0.004 0.000 2.331 449 E HA 0.468 4.803 4.350 -0.025 0.000 0.275 449 E C -1.123 175.449 176.600 -0.048 0.000 0.895 449 E CA -0.936 55.432 56.400 -0.055 0.000 0.753 449 E CB 2.167 31.845 29.700 -0.037 0.000 1.216 449 E HN 0.318 nan 8.360 nan 0.000 0.434 450 V N -0.423 119.420 119.914 -0.118 0.000 3.167 450 V HA 0.793 4.898 4.120 -0.025 0.000 0.310 450 V C -0.714 175.345 176.094 -0.059 0.000 1.207 450 V CA -0.586 61.655 62.300 -0.099 0.000 1.059 450 V CB 2.004 33.678 31.823 -0.248 0.000 1.079 450 V HN 0.637 nan 8.190 nan 0.000 0.446 451 T N 0.885 115.441 114.554 0.003 0.000 2.886 451 T HA 0.760 5.095 4.350 -0.025 0.000 0.292 451 T C -0.923 173.823 174.700 0.077 0.000 1.012 451 T CA -0.433 61.685 62.100 0.029 0.000 0.982 451 T CB 1.677 70.565 68.868 0.033 0.000 1.018 451 T HN 0.826 nan 8.240 nan 0.000 0.451 452 V N 3.139 123.105 119.914 0.086 0.000 2.789 452 V HA 0.561 4.666 4.120 -0.025 0.000 0.311 452 V C -0.303 175.857 176.094 0.111 0.000 1.073 452 V CA -1.103 61.274 62.300 0.128 0.000 0.921 452 V CB 2.211 34.128 31.823 0.156 0.000 1.009 452 V HN 0.724 nan 8.190 nan 0.000 0.426 453 R N 4.617 125.188 120.500 0.119 0.000 2.346 453 R HA 0.892 5.217 4.340 -0.025 0.000 0.311 453 R C -1.005 175.368 176.300 0.122 0.000 0.983 453 R CA -0.519 55.638 56.100 0.096 0.000 0.880 453 R CB 1.627 31.961 30.300 0.058 0.000 1.100 453 R HN 0.760 nan 8.270 nan 0.000 0.453 454 L N -1.003 120.292 121.223 0.119 0.000 2.869 454 L HA 0.402 4.728 4.340 -0.025 0.000 0.265 454 L C -1.258 175.711 176.870 0.164 0.000 1.011 454 L CA -1.077 53.845 54.840 0.137 0.000 0.913 454 L CB 2.221 44.380 42.059 0.166 0.000 1.490 454 L HN 0.518 nan 8.230 nan 0.000 0.410 455 N N 0.889 119.684 118.700 0.158 0.000 2.508 455 N HA 0.139 4.864 4.740 -0.025 0.000 0.253 455 N C 0.851 176.548 175.510 0.311 0.000 1.145 455 N CA -0.244 52.952 53.050 0.244 0.000 0.973 455 N CB 1.511 40.094 38.487 0.160 0.000 1.305 455 N HN 0.645 nan 8.380 nan 0.000 0.506 456 V N 3.884 124.037 119.914 0.399 0.000 2.568 456 V HA -0.224 3.881 4.120 -0.025 0.000 0.253 456 V C 0.614 176.744 176.094 0.060 0.000 1.072 456 V CA 1.811 64.204 62.300 0.156 0.000 1.084 456 V CB -0.640 31.197 31.823 0.023 0.000 0.676 456 V HN 0.700 nan 8.190 nan 0.000 0.469 457 H N -0.690 118.453 119.070 0.123 0.000 2.660 457 H HA 0.352 4.894 4.556 -0.025 0.000 0.310 457 H C 1.277 176.674 175.328 0.114 0.000 1.080 457 H CA 0.485 56.590 56.048 0.095 0.000 1.145 457 H CB 0.259 30.070 29.762 0.082 0.000 1.432 457 H HN 0.390 nan 8.280 nan 0.000 0.542 458 K N -0.991 119.524 120.400 0.193 0.000 2.614 458 K HA 0.144 4.450 4.320 -0.025 0.000 0.183 458 K C -0.737 175.936 176.600 0.122 0.000 1.792 458 K CA 0.222 56.602 56.287 0.155 0.000 1.211 458 K CB 0.875 33.466 32.500 0.151 0.000 1.735 458 K HN 0.003 nan 8.250 nan 0.000 0.587 459 V N 3.195 123.176 119.914 0.112 0.000 2.498 459 V HA 0.321 4.426 4.120 -0.025 0.000 0.279 459 V C 0.408 176.539 176.094 0.062 0.000 1.048 459 V CA -0.259 62.088 62.300 0.079 0.000 0.967 459 V CB 0.982 32.849 31.823 0.074 0.000 0.988 459 V HN 0.452 nan 8.190 nan 0.000 0.473 460 T N 1.622 116.201 114.554 0.041 0.000 2.847 460 T HA 0.358 4.693 4.350 -0.025 0.000 0.279 460 T C 1.104 175.795 174.700 -0.016 0.000 0.984 460 T CA -0.558 61.572 62.100 0.049 0.000 0.988 460 T CB 1.495 70.384 68.868 0.036 0.000 1.040 460 T HN 0.176 nan 8.240 nan 0.000 0.528 461 V N 1.257 121.152 119.914 -0.031 0.000 2.626 461 V HA -0.059 4.046 4.120 -0.025 0.000 0.252 461 V C 2.405 178.445 176.094 -0.090 0.000 1.067 461 V CA 1.348 63.573 62.300 -0.126 0.000 1.081 461 V CB -1.179 30.517 31.823 -0.212 0.000 0.686 461 V HN 0.806 nan 8.190 nan 0.000 0.468 462 L N 0.411 121.601 121.223 -0.055 0.000 1.994 462 L HA -0.142 4.183 4.340 -0.025 0.000 0.208 462 L C 2.496 179.323 176.870 -0.072 0.000 1.071 462 L CA 2.566 57.371 54.840 -0.058 0.000 0.745 462 L CB -1.080 40.941 42.059 -0.064 0.000 0.892 462 L HN 0.327 nan 8.230 nan 0.000 0.431 463 T N 0.221 114.730 114.554 -0.075 0.000 2.720 463 T HA -0.224 4.111 4.350 -0.025 0.000 0.268 463 T C 1.824 176.448 174.700 -0.126 0.000 1.037 463 T CA 1.762 63.818 62.100 -0.074 0.000 1.144 463 T CB -0.563 68.282 68.868 -0.038 0.000 0.864 463 T HN 0.344 nan 8.240 nan 0.000 0.444 464 L N 1.054 122.200 121.223 -0.129 0.000 2.079 464 L HA -0.111 4.214 4.340 -0.025 0.000 0.210 464 L C 2.450 179.232 176.870 -0.146 0.000 1.081 464 L CA 1.850 56.591 54.840 -0.165 0.000 0.752 464 L CB -0.732 41.245 42.059 -0.137 0.000 0.896 464 L HN 0.280 nan 8.230 nan 0.000 0.433 465 Q N -1.043 118.693 119.800 -0.108 0.000 2.008 465 Q HA -0.171 4.155 4.340 -0.025 0.000 0.196 465 Q C 1.706 177.666 176.000 -0.065 0.000 0.973 465 Q CA 1.806 57.564 55.803 -0.076 0.000 0.826 465 Q CB -0.000 28.703 28.738 -0.058 0.000 0.894 465 Q HN 0.543 nan 8.270 nan 0.000 0.439 466 D N 0.119 120.481 120.400 -0.062 0.000 2.123 466 D HA -0.089 4.537 4.640 -0.025 0.000 0.200 466 D C 1.536 177.805 176.300 -0.052 0.000 0.976 466 D CA 1.314 55.289 54.000 -0.043 0.000 0.831 466 D CB 0.201 40.983 40.800 -0.030 0.000 0.974 466 D HN 0.222 nan 8.370 nan 0.000 0.469 467 K N -0.583 119.762 120.400 -0.091 0.000 2.276 467 K HA 0.250 4.555 4.320 -0.025 0.000 0.198 467 K C 1.893 178.318 176.600 -0.291 0.000 1.052 467 K CA 0.240 56.473 56.287 -0.089 0.000 0.984 467 K CB 0.719 33.232 32.500 0.022 0.000 0.836 467 K HN 0.093 nan 8.250 nan 0.000 0.490 468 I N 0.354 120.633 120.570 -0.485 0.000 2.364 468 I HA -0.143 4.012 4.170 -0.025 0.000 0.241 468 I C 2.063 177.977 176.117 -0.340 0.000 1.082 468 I CA 0.696 61.570 61.300 -0.710 0.000 1.401 468 I CB -0.007 37.556 38.000 -0.728 0.000 1.126 468 I HN -0.150 nan 8.210 nan 0.000 0.429 469 V N 0.983 120.839 119.914 -0.096 0.000 2.488 469 V HA -0.153 3.952 4.120 -0.025 0.000 0.246 469 V C 2.252 178.397 176.094 0.085 0.000 1.046 469 V CA 1.665 64.026 62.300 0.101 0.000 1.053 469 V CB -0.565 31.284 31.823 0.043 0.000 0.679 469 V HN 0.338 nan 8.190 nan 0.000 0.458 470 K N -0.397 120.010 120.400 0.012 0.000 2.128 470 K HA 0.024 4.330 4.320 -0.025 0.000 0.202 470 K C 2.099 178.718 176.600 0.031 0.000 1.050 470 K CA 0.884 57.192 56.287 0.035 0.000 0.966 470 K CB 0.065 32.575 32.500 0.016 0.000 0.759 470 K HN 0.475 nan 8.250 nan 0.000 0.454 471 E N 0.685 120.879 120.200 -0.010 0.000 2.075 471 E HA -0.099 4.236 4.350 -0.025 0.000 0.190 471 E C 1.885 178.476 176.600 -0.016 0.000 0.969 471 E CA 0.710 57.113 56.400 0.006 0.000 0.815 471 E CB 0.203 29.912 29.700 0.015 0.000 0.776 471 E HN -0.033 nan 8.360 nan 0.000 0.457 472 K N 0.871 121.193 120.400 -0.130 0.000 2.007 472 K HA -0.045 4.260 4.320 -0.025 0.000 0.206 472 K C 1.272 177.718 176.600 -0.257 0.000 1.047 472 K CA 1.331 57.460 56.287 -0.263 0.000 0.937 472 K CB -0.244 31.930 32.500 -0.544 0.000 0.718 472 K HN 0.027 nan 8.250 nan 0.000 0.438 473 F N 0.458 120.429 119.950 0.034 0.000 2.731 473 F HA 0.298 4.810 4.527 -0.025 0.000 0.304 473 F C 0.715 176.614 175.800 0.165 0.000 1.133 473 F CA 0.015 58.067 58.000 0.088 0.000 1.380 473 F CB 0.117 39.125 39.000 0.013 0.000 1.079 473 F HN 0.126 nan 8.300 nan 0.000 0.550 474 A N 0.649 123.613 122.820 0.240 0.000 2.783 474 A HA -0.276 4.029 4.320 -0.025 0.000 0.292 474 A C 0.414 178.125 177.584 0.212 0.000 1.495 474 A CA 0.629 52.787 52.037 0.201 0.000 0.787 474 A CB -2.233 16.890 19.000 0.204 0.000 1.017 474 A HN 0.436 nan 8.150 nan 0.000 0.516 475 M N -1.124 118.597 119.600 0.202 0.000 2.314 475 M HA 0.339 4.804 4.480 -0.025 0.000 0.342 475 M C 1.484 177.855 176.300 0.118 0.000 1.171 475 M CA -0.233 55.178 55.300 0.184 0.000 1.098 475 M CB 1.405 34.098 32.600 0.155 0.000 1.559 475 M HN 0.125 nan 8.290 nan 0.000 0.459 476 V N 1.329 121.311 119.914 0.114 0.000 2.403 476 V HA 0.137 4.242 4.120 -0.025 0.000 0.239 476 V C 0.677 176.804 176.094 0.054 0.000 1.041 476 V CA 1.131 63.463 62.300 0.053 0.000 1.051 476 V CB 0.359 32.189 31.823 0.012 0.000 0.704 476 V HN 0.900 nan 8.190 nan 0.000 0.472 477 A N 2.153 125.020 122.820 0.078 0.000 2.978 477 A HA 0.603 4.908 4.320 -0.025 0.000 0.341 477 A C -2.716 174.915 177.584 0.077 0.000 1.105 477 A CA -1.268 50.815 52.037 0.077 0.000 0.819 477 A CB 0.144 19.202 19.000 0.096 0.000 1.080 477 A HN 0.294 nan 8.150 nan 0.000 0.476 478 P HA 0.277 nan 4.420 nan 0.000 0.275 478 P C -1.108 176.203 177.300 0.018 0.000 1.228 478 P CA 0.166 63.270 63.100 0.007 0.000 0.786 478 P CB 1.411 33.109 31.700 -0.004 0.000 0.927 479 D N 1.878 122.271 120.400 -0.013 0.000 2.421 479 D HA 0.256 4.881 4.640 -0.025 0.000 0.254 479 D C -0.721 175.556 176.300 -0.038 0.000 1.238 479 D CA -0.235 53.788 54.000 0.039 0.000 0.919 479 D CB 1.893 42.825 40.800 0.221 0.000 1.152 479 D HN 0.028 nan 8.370 nan 0.000 0.552 480 V N 3.494 123.379 119.914 -0.048 0.000 2.398 480 V HA 0.334 4.439 4.120 -0.025 0.000 0.286 480 V C 0.314 176.368 176.094 -0.066 0.000 1.026 480 V CA -0.595 61.657 62.300 -0.080 0.000 0.868 480 V CB 1.594 33.356 31.823 -0.101 0.000 0.982 480 V HN 0.432 nan 8.190 nan 0.000 0.443 481 Q N 4.652 124.416 119.800 -0.060 0.000 2.445 481 Q HA 0.808 5.133 4.340 -0.025 0.000 0.281 481 Q C -1.265 174.706 176.000 -0.048 0.000 1.101 481 Q CA -1.013 54.767 55.803 -0.039 0.000 0.833 481 Q CB 2.696 31.428 28.738 -0.011 0.000 1.416 481 Q HN 0.588 nan 8.270 nan 0.000 0.451 482 I N 0.914 121.468 120.570 -0.028 0.000 2.392 482 I HA 0.245 4.400 4.170 -0.025 0.000 0.295 482 I C -0.211 175.897 176.117 -0.014 0.000 0.985 482 I CA -0.726 60.560 61.300 -0.023 0.000 1.221 482 I CB 1.666 39.664 38.000 -0.003 0.000 1.366 482 I HN 0.618 nan 8.210 nan 0.000 0.467 483 E N 5.199 125.387 120.200 -0.020 0.000 2.070 483 E HA 0.117 4.452 4.350 -0.025 0.000 0.282 483 E C -0.876 175.720 176.600 -0.006 0.000 1.104 483 E CA 0.112 56.503 56.400 -0.015 0.000 0.876 483 E CB 0.468 30.154 29.700 -0.023 0.000 1.055 483 E HN 0.676 nan 8.360 nan 0.000 0.401 484 D N 2.005 122.405 120.400 -0.001 0.000 2.912 484 D HA 0.119 4.744 4.640 -0.025 0.000 0.297 484 D C 0.909 177.211 176.300 0.004 0.000 1.636 484 D CA 0.194 54.196 54.000 0.003 0.000 0.868 484 D CB -0.114 40.691 40.800 0.008 0.000 1.484 484 D HN 0.563 nan 8.370 nan 0.000 0.423 485 G N 1.495 110.297 108.800 0.003 0.000 2.900 485 G HA2 -0.512 3.434 3.960 -0.025 0.000 0.223 485 G HA3 -0.512 3.434 3.960 -0.025 0.000 0.223 485 G C 1.256 176.160 174.900 0.007 0.000 1.293 485 G CA 0.770 45.872 45.100 0.004 0.000 0.792 485 G HN 0.556 nan 8.290 nan 0.000 0.527 486 K N 1.565 121.971 120.400 0.009 0.000 2.032 486 K HA 0.241 4.546 4.320 -0.025 0.000 0.209 486 K C 1.784 178.393 176.600 0.015 0.000 1.048 486 K CA 2.378 58.672 56.287 0.012 0.000 0.927 486 K CB -1.006 31.503 32.500 0.015 0.000 0.712 486 K HN 2.196 nan 8.250 nan 0.000 0.441 487 G N 0.682 109.491 108.800 0.015 0.000 2.303 487 G HA2 -0.206 3.739 3.960 -0.025 0.000 0.260 487 G HA3 -0.206 3.739 3.960 -0.025 0.000 0.260 487 G C -0.222 174.691 174.900 0.022 0.000 1.106 487 G CA 0.248 45.357 45.100 0.015 0.000 0.900 487 G HN 0.395 nan 8.290 nan 0.000 0.495 488 T N 0.674 115.246 114.554 0.030 0.000 2.908 488 T HA 0.294 4.629 4.350 -0.025 0.000 0.301 488 T C 1.213 175.935 174.700 0.037 0.000 1.019 488 T CA 0.473 62.602 62.100 0.050 0.000 1.152 488 T CB 0.762 69.678 68.868 0.080 0.000 0.966 488 T HN 0.372 nan 8.240 nan 0.000 0.540 489 I N 4.641 125.238 120.570 0.044 0.000 2.301 489 I HA 0.156 4.311 4.170 -0.025 0.000 0.292 489 I C 1.125 177.240 176.117 -0.004 0.000 1.046 489 I CA -0.266 61.047 61.300 0.021 0.000 1.282 489 I CB 0.912 38.931 38.000 0.031 0.000 1.409 489 I HN 0.625 nan 8.210 nan 0.000 0.484 490 L N 6.775 127.947 121.223 -0.086 0.000 2.168 490 L HA 0.284 4.609 4.340 -0.025 0.000 0.203 490 L C 0.451 177.222 176.870 -0.165 0.000 1.078 490 L CA 0.956 55.656 54.840 -0.234 0.000 0.780 490 L CB 0.204 42.070 42.059 -0.320 0.000 0.939 490 L HN 0.473 nan 8.230 nan 0.000 0.451 491 I N -1.609 118.905 120.570 -0.094 0.000 2.769 491 I HA 0.278 4.434 4.170 -0.025 0.000 0.298 491 I C -0.658 175.454 176.117 -0.009 0.000 1.128 491 I CA -0.334 60.933 61.300 -0.055 0.000 1.031 491 I CB 2.430 40.390 38.000 -0.067 0.000 1.235 491 I HN -0.209 nan 8.210 nan 0.000 0.423 492 S N 1.399 117.105 115.700 0.010 0.000 2.536 492 S HA 0.363 4.818 4.470 -0.025 0.000 0.287 492 S C 0.691 175.317 174.600 0.044 0.000 1.101 492 S CA -0.248 57.975 58.200 0.038 0.000 0.950 492 S CB 1.747 64.967 63.200 0.034 0.000 1.056 492 S HN 0.742 nan 8.310 nan 0.000 0.481 493 S N 2.481 118.224 115.700 0.072 0.000 2.453 493 S HA 0.087 4.542 4.470 -0.025 0.000 0.231 493 S C 0.297 174.923 174.600 0.045 0.000 1.005 493 S CA 0.320 58.561 58.200 0.070 0.000 0.949 493 S CB -0.494 62.777 63.200 0.117 0.000 0.774 493 S HN 0.796 nan 8.310 nan 0.000 0.510 494 E N 2.574 122.795 120.200 0.034 0.000 2.029 494 E HA 0.121 4.456 4.350 -0.025 0.000 0.276 494 E C -0.275 176.335 176.600 0.017 0.000 1.163 494 E CA -0.199 56.211 56.400 0.018 0.000 0.909 494 E CB 0.315 30.019 29.700 0.007 0.000 1.046 494 E HN 0.517 nan 8.360 nan 0.000 0.406 495 E N 2.068 122.277 120.200 0.015 0.000 2.652 495 E HA -0.101 4.234 4.350 -0.025 0.000 0.255 495 E C 0.886 177.493 176.600 0.013 0.000 0.952 495 E CA 1.018 57.426 56.400 0.014 0.000 0.947 495 E CB 0.157 29.863 29.700 0.011 0.000 0.912 495 E HN 0.748 nan 8.360 nan 0.000 0.489 496 G N 4.344 113.153 108.800 0.015 0.000 2.792 496 G HA2 -0.328 3.617 3.960 -0.025 0.000 0.201 496 G HA3 -0.328 3.617 3.960 -0.025 0.000 0.201 496 G C 0.477 175.389 174.900 0.020 0.000 1.322 496 G CA 0.120 45.230 45.100 0.016 0.000 0.910 496 G HN 0.701 nan 8.290 nan 0.000 0.535 497 E N 1.393 121.604 120.200 0.019 0.000 2.428 497 E HA 0.248 4.584 4.350 -0.025 0.000 0.199 497 E C 1.067 177.685 176.600 0.030 0.000 1.172 497 E CA 1.422 57.836 56.400 0.023 0.000 0.941 497 E CB -0.471 29.240 29.700 0.019 0.000 1.001 497 E HN 0.757 nan 8.360 nan 0.000 0.501 498 T N -3.609 110.964 114.554 0.031 0.000 3.328 498 T HA 0.076 4.411 4.350 -0.025 0.000 0.297 498 T C 0.931 175.655 174.700 0.040 0.000 0.882 498 T CA -0.547 61.574 62.100 0.035 0.000 0.906 498 T CB 0.128 69.006 68.868 0.018 0.000 1.210 498 T HN -0.032 nan 8.240 nan 0.000 0.631 499 E N 2.169 122.392 120.200 0.038 0.000 2.268 499 E HA 0.111 4.446 4.350 -0.025 0.000 0.195 499 E C 2.161 178.795 176.600 0.058 0.000 0.995 499 E CA 1.125 57.550 56.400 0.042 0.000 0.836 499 E CB -0.296 29.423 29.700 0.033 0.000 0.763 499 E HN 0.725 nan 8.360 nan 0.000 0.491 500 A N 1.421 124.279 122.820 0.064 0.000 2.119 500 A HA -0.088 4.217 4.320 -0.025 0.000 0.217 500 A C 1.680 179.337 177.584 0.122 0.000 1.153 500 A CA 0.812 52.894 52.037 0.076 0.000 0.692 500 A CB -0.072 18.965 19.000 0.062 0.000 0.799 500 A HN 0.090 nan 8.150 nan 0.000 0.458 501 N N -0.208 118.583 118.700 0.152 0.000 2.356 501 N HA -0.033 4.692 4.740 -0.025 0.000 0.178 501 N C 0.998 176.607 175.510 0.165 0.000 1.075 501 N CA 0.419 53.621 53.050 0.254 0.000 0.889 501 N CB -0.405 38.230 38.487 0.246 0.000 0.999 501 N HN 0.381 nan 8.380 nan 0.000 0.464 502 N N 0.948 119.709 118.700 0.101 0.000 2.096 502 N HA -0.240 4.486 4.740 -0.025 0.000 0.198 502 N C 0.603 176.190 175.510 0.128 0.000 1.017 502 N CA 1.520 54.617 53.050 0.078 0.000 0.889 502 N CB -0.540 37.990 38.487 0.072 0.000 1.081 502 N HN 0.446 nan 8.380 nan 0.000 0.549 503 H N 0.251 119.352 119.070 0.052 0.000 2.726 503 H HA 0.322 4.863 4.556 -0.025 0.000 0.244 503 H C -0.751 174.625 175.328 0.079 0.000 1.669 503 H CA -0.411 55.669 56.048 0.053 0.000 1.293 503 H CB -0.170 29.616 29.762 0.039 0.000 1.640 503 H HN -0.004 nan 8.280 nan 0.000 0.553 504 K N 3.733 124.317 120.400 0.307 0.000 2.651 504 K HA 0.134 4.439 4.320 -0.025 0.000 0.259 504 K C -0.917 175.864 176.600 0.303 0.000 1.017 504 K CA -0.952 55.497 56.287 0.271 0.000 0.897 504 K CB 0.916 33.605 32.500 0.314 0.000 1.262 504 K HN 0.242 nan 8.250 nan 0.000 0.460 505 K N 2.757 123.284 120.400 0.212 0.000 2.600 505 K HA -0.102 4.203 4.320 -0.025 0.000 0.280 505 K C 1.026 177.761 176.600 0.225 0.000 0.971 505 K CA 0.459 56.844 56.287 0.163 0.000 1.053 505 K CB 0.243 32.798 32.500 0.092 0.000 0.856 505 K HN 0.569 nan 8.250 nan 0.000 0.495 506 L N 1.468 122.768 121.223 0.128 0.000 2.275 506 L HA -0.197 4.128 4.340 -0.025 0.000 0.215 506 L C 1.966 178.903 176.870 0.112 0.000 1.119 506 L CA 1.294 56.201 54.840 0.111 0.000 0.790 506 L CB -0.444 41.618 42.059 0.005 0.000 0.919 506 L HN 0.763 nan 8.230 nan 0.000 0.443 507 S N -0.602 115.072 115.700 -0.043 0.000 2.387 507 S HA -0.165 4.290 4.470 -0.025 0.000 0.226 507 S C 1.595 176.147 174.600 -0.080 0.000 1.026 507 S CA 0.678 58.750 58.200 -0.213 0.000 0.972 507 S CB -0.357 62.454 63.200 -0.647 0.000 0.814 507 S HN 0.486 nan 8.310 nan 0.000 0.477 508 E N 0.342 120.527 120.200 -0.026 0.000 2.455 508 E HA -0.052 4.283 4.350 -0.025 0.000 0.202 508 E C 0.183 176.598 176.600 -0.309 0.000 1.045 508 E CA 0.789 57.093 56.400 -0.159 0.000 0.872 508 E CB -0.313 29.257 29.700 -0.216 0.000 0.792 508 E HN 0.692 nan 8.360 nan 0.000 0.542 509 F N -0.604 119.310 119.950 -0.060 0.000 2.654 509 F HA 0.307 4.819 4.527 -0.024 0.000 0.303 509 F C 1.392 177.164 175.800 -0.047 0.000 1.099 509 F CA 0.130 58.104 58.000 -0.044 0.000 1.270 509 F CB 1.095 40.074 39.000 -0.035 0.000 1.024 509 F HN -0.026 nan 8.300 nan 0.000 0.548 510 G N 1.245 110.084 108.800 0.064 0.000 2.137 510 G HA2 -0.300 3.645 3.960 -0.025 0.000 0.237 510 G HA3 -0.300 3.645 3.960 -0.025 0.000 0.237 510 G C 0.200 175.111 174.900 0.019 0.000 1.002 510 G CA -0.314 44.799 45.100 0.022 0.000 0.702 510 G HN 0.323 nan 8.290 nan 0.000 0.515 511 I N 2.187 122.770 120.570 0.021 0.000 2.406 511 I HA 0.284 4.439 4.170 -0.025 0.000 0.293 511 I C 1.107 177.202 176.117 -0.038 0.000 1.101 511 I CA -0.483 60.816 61.300 -0.002 0.000 1.334 511 I CB 0.255 38.255 38.000 -0.000 0.000 1.421 511 I HN 0.338 nan 8.210 nan 0.000 0.513 512 R N 5.391 125.883 120.500 -0.015 0.000 2.923 512 R HA 0.343 4.668 4.340 -0.025 0.000 0.252 512 R C -0.670 175.642 176.300 0.020 0.000 1.130 512 R CA -1.004 55.088 56.100 -0.012 0.000 1.043 512 R CB 0.390 30.691 30.300 0.001 0.000 1.205 512 R HN 0.411 nan 8.270 nan 0.000 0.495 513 N N -0.592 118.134 118.700 0.042 0.000 2.414 513 N HA 0.194 4.919 4.740 -0.025 0.000 0.268 513 N C 0.765 176.306 175.510 0.052 0.000 1.286 513 N CA 2.069 55.168 53.050 0.082 0.000 0.896 513 N CB 0.095 38.653 38.487 0.117 0.000 1.093 513 N HN 0.833 nan 8.380 nan 0.000 0.480 514 G N 1.496 110.324 108.800 0.046 0.000 2.218 514 G HA2 -0.263 3.682 3.960 -0.025 0.000 0.216 514 G HA3 -0.263 3.682 3.960 -0.025 0.000 0.216 514 G C 0.066 174.976 174.900 0.017 0.000 0.994 514 G CA 0.100 45.218 45.100 0.029 0.000 0.637 514 G HN 0.947 nan 8.290 nan 0.000 0.505 515 S N 0.227 115.936 115.700 0.016 0.000 2.568 515 S HA 0.614 5.069 4.470 -0.025 0.000 0.282 515 S C 0.212 174.808 174.600 -0.006 0.000 1.338 515 S CA 0.030 58.233 58.200 0.004 0.000 1.045 515 S CB 1.370 64.573 63.200 0.004 0.000 0.873 515 S HN 0.583 nan 8.310 nan 0.000 0.516 516 R N 1.328 121.819 120.500 -0.016 0.000 2.343 516 R HA 0.530 4.855 4.340 -0.025 0.000 0.320 516 R C -0.932 175.341 176.300 -0.045 0.000 0.956 516 R CA -0.418 55.663 56.100 -0.032 0.000 0.836 516 R CB 1.141 31.422 30.300 -0.032 0.000 1.151 516 R HN 0.588 nan 8.270 nan 0.000 0.450 517 L N 2.420 123.605 121.223 -0.064 0.000 2.317 517 L HA 0.419 4.744 4.340 -0.025 0.000 0.281 517 L C -0.056 176.748 176.870 -0.110 0.000 1.024 517 L CA -0.662 54.129 54.840 -0.081 0.000 0.810 517 L CB 1.745 43.751 42.059 -0.088 0.000 1.240 517 L HN 0.470 nan 8.230 nan 0.000 0.427 518 Q N 2.498 122.232 119.800 -0.109 0.000 2.372 518 Q HA 0.595 4.921 4.340 -0.025 0.000 0.259 518 Q C -0.955 174.945 176.000 -0.168 0.000 0.993 518 Q CA -0.602 55.117 55.803 -0.141 0.000 0.854 518 Q CB 1.784 30.455 28.738 -0.111 0.000 1.231 518 Q HN 0.768 nan 8.270 nan 0.000 0.462 519 A N 4.592 127.274 122.820 -0.230 0.000 2.276 519 A HA 0.471 4.776 4.320 -0.025 0.000 0.316 519 A C -0.862 176.521 177.584 -0.336 0.000 1.229 519 A CA -0.498 51.392 52.037 -0.244 0.000 0.851 519 A CB 0.803 19.658 19.000 -0.242 0.000 1.165 519 A HN 0.787 nan 8.150 nan 0.000 0.513 520 D N 1.058 121.254 120.400 -0.340 0.000 2.457 520 D HA 0.385 5.010 4.640 -0.025 0.000 0.240 520 D C -1.585 174.423 176.300 -0.486 0.000 1.041 520 D CA -0.077 53.602 54.000 -0.535 0.000 0.861 520 D CB 2.270 42.584 40.800 -0.810 0.000 1.394 520 D HN 0.554 nan 8.370 nan 0.000 0.473 521 D N 2.395 122.523 120.400 -0.453 0.000 2.346 521 D HA 0.102 4.727 4.640 -0.025 0.000 0.255 521 D C 0.441 176.646 176.300 -0.158 0.000 1.276 521 D CA -0.480 53.411 54.000 -0.183 0.000 0.941 521 D CB 0.186 41.002 40.800 0.027 0.000 1.199 521 D HN 0.184 nan 8.370 nan 0.000 0.537 522 F N 1.521 121.499 119.950 0.046 0.000 2.333 522 F HA -0.117 4.395 4.527 -0.025 0.000 0.300 522 F C 2.136 177.974 175.800 0.064 0.000 1.083 522 F CA 0.261 58.288 58.000 0.046 0.000 1.395 522 F CB -0.120 38.898 39.000 0.030 0.000 1.056 522 F HN 0.348 nan 8.300 nan 0.000 0.529 523 L N 0.589 121.957 121.223 0.242 0.000 2.027 523 L HA -0.187 4.138 4.340 -0.025 0.000 0.206 523 L C 1.999 178.958 176.870 0.148 0.000 1.074 523 L CA 1.928 56.887 54.840 0.199 0.000 0.745 523 L CB -0.882 41.304 42.059 0.211 0.000 0.898 523 L HN 0.174 nan 8.230 nan 0.000 0.433 524 Q N -0.808 119.069 119.800 0.129 0.000 2.444 524 Q HA -0.041 4.284 4.340 -0.025 0.000 0.206 524 Q C 0.031 176.064 176.000 0.055 0.000 0.948 524 Q CA 0.553 56.384 55.803 0.048 0.000 0.946 524 Q CB -0.064 28.729 28.738 0.092 0.000 1.027 524 Q HN 0.545 nan 8.270 nan 0.000 0.513 525 D N 0.018 120.467 120.400 0.082 0.000 2.686 525 D HA -0.248 4.378 4.640 -0.025 0.000 0.235 525 D C -1.619 174.740 176.300 0.098 0.000 1.160 525 D CA 0.581 54.625 54.000 0.073 0.000 0.645 525 D CB -1.068 39.770 40.800 0.065 0.000 1.039 525 D HN 0.354 nan 8.370 nan 0.000 0.423 526 Y N 0.260 120.503 120.300 -0.095 0.000 2.338 526 Y HA 0.560 5.096 4.550 -0.024 0.000 0.333 526 Y C -0.770 175.043 175.900 -0.145 0.000 0.968 526 Y CA -0.841 57.202 58.100 -0.095 0.000 1.123 526 Y CB 1.550 39.974 38.460 -0.061 0.000 1.165 526 Y HN -0.042 nan 8.280 nan 0.000 0.452 527 T N 7.734 122.051 114.554 -0.394 0.000 2.797 527 T HA 0.574 4.909 4.350 -0.025 0.000 0.279 527 T C -1.612 172.707 174.700 -0.635 0.000 0.991 527 T CA -0.501 61.304 62.100 -0.491 0.000 0.979 527 T CB 1.223 69.938 68.868 -0.256 0.000 0.943 527 T HN 0.552 nan 8.240 nan 0.000 0.444 528 L N 4.307 125.153 121.223 -0.629 0.000 2.406 528 L HA 0.545 4.870 4.340 -0.025 0.000 0.270 528 L C -1.307 175.347 176.870 -0.359 0.000 0.982 528 L CA -0.584 53.938 54.840 -0.529 0.000 0.843 528 L CB 0.994 42.627 42.059 -0.711 0.000 1.225 528 L HN 0.604 nan 8.230 nan 0.000 0.412 529 L N 6.204 127.277 121.223 -0.250 0.000 2.319 529 L HA 0.404 4.729 4.340 -0.025 0.000 0.280 529 L C -0.369 176.382 176.870 -0.198 0.000 1.099 529 L CA 0.027 54.755 54.840 -0.186 0.000 0.828 529 L CB 0.695 42.681 42.059 -0.122 0.000 1.150 529 L HN 0.546 nan 8.230 nan 0.000 0.442 530 I N 3.981 124.444 120.570 -0.178 0.000 2.354 530 I HA 0.234 4.389 4.170 -0.025 0.000 0.286 530 I C -0.192 175.877 176.117 -0.080 0.000 1.007 530 I CA -0.500 60.707 61.300 -0.155 0.000 1.167 530 I CB 1.004 38.908 38.000 -0.160 0.000 1.320 530 I HN 0.587 nan 8.210 nan 0.000 0.458 531 N N 6.903 125.571 118.700 -0.053 0.000 2.529 531 N HA 0.402 5.127 4.740 -0.025 0.000 0.278 531 N C -0.566 174.947 175.510 0.005 0.000 1.146 531 N CA -0.224 52.815 53.050 -0.019 0.000 0.980 531 N CB 1.943 40.425 38.487 -0.009 0.000 1.124 531 N HN 0.329 nan 8.380 nan 0.000 0.458 532 I N 2.382 122.963 120.570 0.018 0.000 2.493 532 I HA 0.435 4.590 4.170 -0.025 0.000 0.298 532 I C 0.014 176.170 176.117 0.064 0.000 0.998 532 I CA -0.522 60.803 61.300 0.043 0.000 1.137 532 I CB 1.401 39.424 38.000 0.038 0.000 1.310 532 I HN 0.226 nan 8.210 nan 0.000 0.445 533 L N 4.831 126.106 121.223 0.086 0.000 2.376 533 L HA 0.350 4.675 4.340 -0.025 0.000 0.275 533 L C -0.551 176.406 176.870 0.145 0.000 0.987 533 L CA -0.803 54.097 54.840 0.100 0.000 0.828 533 L CB 2.040 44.141 42.059 0.070 0.000 1.249 533 L HN 0.530 nan 8.230 nan 0.000 0.409 534 H N 2.331 121.436 119.070 0.058 0.000 2.683 534 H HA 0.556 5.097 4.556 -0.025 0.000 0.339 534 H C -1.004 174.358 175.328 0.056 0.000 1.081 534 H CA 0.049 56.140 56.048 0.072 0.000 1.432 534 H CB 1.033 30.847 29.762 0.088 0.000 1.462 534 H HN 0.553 nan 8.280 nan 0.000 0.557 535 S N 3.477 118.901 115.700 -0.460 0.000 2.560 535 S HA 0.127 4.582 4.470 -0.025 0.000 0.283 535 S C -0.270 174.148 174.600 -0.304 0.000 1.141 535 S CA -0.836 57.150 58.200 -0.357 0.000 0.902 535 S CB 1.304 64.429 63.200 -0.124 0.000 1.104 535 S HN 0.769 nan 8.310 nan 0.000 0.454 536 E N 0.506 120.561 120.200 -0.242 0.000 2.526 536 E HA 0.119 4.454 4.350 -0.025 0.000 0.208 536 E C -0.686 175.877 176.600 -0.062 0.000 0.997 536 E CA -0.058 56.274 56.400 -0.114 0.000 0.961 536 E CB 0.192 29.842 29.700 -0.083 0.000 1.030 536 E HN 0.618 nan 8.360 nan 0.000 0.483 537 D N 0.425 120.783 120.400 -0.069 0.000 2.590 537 D HA 0.124 4.749 4.640 -0.025 0.000 0.280 537 D C 0.461 176.735 176.300 -0.043 0.000 1.197 537 D CA -0.259 53.713 54.000 -0.047 0.000 0.967 537 D CB 0.524 41.298 40.800 -0.044 0.000 0.987 537 D HN -0.109 nan 8.370 nan 0.000 0.508 538 L N 0.232 121.432 121.223 -0.038 0.000 2.515 538 L HA 0.593 4.918 4.340 -0.025 0.000 0.202 538 L C 1.142 177.985 176.870 -0.045 0.000 1.056 538 L CA 0.846 55.661 54.840 -0.042 0.000 0.847 538 L CB -0.715 41.320 42.059 -0.040 0.000 1.131 538 L HN 0.565 nan 8.230 nan 0.000 0.484 539 G N 0.045 108.821 108.800 -0.039 0.000 2.313 539 G HA2 0.110 4.055 3.960 -0.025 0.000 0.296 539 G HA3 0.110 4.055 3.960 -0.025 0.000 0.296 539 G C -0.169 174.713 174.900 -0.031 0.000 1.356 539 G CA 0.016 45.092 45.100 -0.040 0.000 0.833 539 G HN 0.089 nan 8.290 nan 0.000 0.552 540 K N -1.078 119.303 120.400 -0.032 0.000 2.525 540 K HA 0.142 4.447 4.320 -0.025 0.000 0.192 540 K C 0.579 177.169 176.600 -0.017 0.000 1.029 540 K CA 1.706 57.979 56.287 -0.024 0.000 1.029 540 K CB 0.220 32.701 32.500 -0.032 0.000 0.814 540 K HN 0.499 nan 8.250 nan 0.000 0.503 541 D N -0.330 120.053 120.400 -0.027 0.000 2.412 541 D HA -0.020 4.605 4.640 -0.025 0.000 0.326 541 D C -0.297 175.969 176.300 -0.058 0.000 1.209 541 D CA -0.308 53.676 54.000 -0.027 0.000 0.876 541 D CB 0.061 40.850 40.800 -0.019 0.000 1.344 541 D HN -0.030 nan 8.370 nan 0.000 0.503 542 V N 2.209 122.077 119.914 -0.077 0.000 2.387 542 V HA 0.153 4.258 4.120 -0.025 0.000 0.260 542 V C 1.134 177.174 176.094 -0.090 0.000 1.054 542 V CA 0.242 62.461 62.300 -0.134 0.000 0.967 542 V CB 1.057 32.803 31.823 -0.128 0.000 1.036 542 V HN 0.078 nan 8.190 nan 0.000 0.481 543 E N 4.039 124.185 120.200 -0.091 0.000 2.307 543 E HA 0.184 4.519 4.350 -0.025 0.000 0.195 543 E C -0.061 176.651 176.600 0.186 0.000 0.975 543 E CA 0.576 57.026 56.400 0.083 0.000 0.878 543 E CB 0.620 30.449 29.700 0.214 0.000 0.845 543 E HN 0.757 nan 8.360 nan 0.000 0.488 544 F N -0.617 119.321 119.950 -0.021 0.000 2.631 544 F HA 0.602 5.114 4.527 -0.025 0.000 0.308 544 F C -1.252 174.532 175.800 -0.028 0.000 1.097 544 F CA -1.185 56.803 58.000 -0.020 0.000 0.952 544 F CB 1.470 40.453 39.000 -0.030 0.000 1.307 544 F HN -0.369 nan 8.300 nan 0.000 0.450 545 E N 1.629 121.900 120.200 0.119 0.000 2.275 545 E HA 0.535 4.870 4.350 -0.025 0.000 0.270 545 E C -1.658 175.015 176.600 0.121 0.000 0.882 545 E CA -1.180 55.242 56.400 0.036 0.000 0.758 545 E CB 3.262 32.960 29.700 -0.003 0.000 1.195 545 E HN 0.531 nan 8.360 nan 0.000 0.419 546 V N 3.544 123.523 119.914 0.110 0.000 2.383 546 V HA 0.034 4.139 4.120 -0.025 0.000 0.275 546 V C 1.314 177.463 176.094 0.092 0.000 1.036 546 V CA -0.266 62.113 62.300 0.131 0.000 0.889 546 V CB 1.301 33.213 31.823 0.149 0.000 0.985 546 V HN 0.661 nan 8.190 nan 0.000 0.459 547 V N 4.534 124.499 119.914 0.085 0.000 2.392 547 V HA -0.185 3.920 4.120 -0.025 0.000 0.249 547 V C 2.330 178.469 176.094 0.075 0.000 1.059 547 V CA 2.631 64.971 62.300 0.066 0.000 1.051 547 V CB -1.166 30.692 31.823 0.057 0.000 0.658 547 V HN 1.051 nan 8.190 nan 0.000 0.455 548 G N -0.167 108.693 108.800 0.100 0.000 2.524 548 G HA2 -0.163 3.782 3.960 -0.025 0.000 0.215 548 G HA3 -0.163 3.782 3.960 -0.025 0.000 0.215 548 G C 0.426 175.396 174.900 0.117 0.000 1.239 548 G CA 0.574 45.749 45.100 0.124 0.000 0.798 548 G HN 0.497 nan 8.290 nan 0.000 0.557 549 D N 0.883 121.362 120.400 0.131 0.000 2.406 549 D HA 0.487 5.112 4.640 -0.025 0.000 0.234 549 D C 0.564 176.901 176.300 0.061 0.000 1.196 549 D CA 1.059 55.120 54.000 0.103 0.000 0.881 549 D CB 1.179 42.035 40.800 0.095 0.000 1.205 549 D HN 0.440 nan 8.370 nan 0.000 0.453 550 A N 0.000 122.847 122.820 0.045 0.000 2.254 550 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 550 A CA 0.000 52.052 52.037 0.025 0.000 0.836 550 A CB 0.000 19.018 19.000 0.029 0.000 0.831 550 A HN 0.000 nan 8.150 nan 0.000 0.486