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 1jce_1_A DATA FIRST_RESID 4 DATA SEQUENCE KDIGIDLGTA NTLVFLRGKG IVVNEPSVIA IDSTTGEILK VGLEAKNXIG DATA SEQUENCE KTPATIKAIR PXRDGVIADY TVALVXLRYF INKAKGGXNL FKPRVVIGVP DATA SEQUENCE IGITDVERRA ILDAGLEAGA SKVFLIEEPX AAAIGSNLNV EEPSGNXVVD DATA SEQUENCE IGGGTTEVAV ISLGSIVTWE SIRIAGDEXD EAIVQYVRET YRVAIGERTA DATA SEQUENCE ERVKIEIGNV FPSKENDELE TTVSGIDLST GLPRKLTLKG GEVREALRSV DATA SEQUENCE VVAIVESVRT TLEKTPPELV SDIIERGIFL TGGGSLLRGL DTLLQKETGI DATA SEQUENCE SVIRSEEPLT AVAKGAGXVL DKVNILKKLQ GAG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.011 0.000 0.988 4 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 4 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 5 D N 4.433 124.833 120.400 -0.001 0.000 2.498 5 D HA 0.526 5.165 4.640 -0.001 0.000 0.247 5 D C -0.379 175.947 176.300 0.044 0.000 1.070 5 D CA -0.282 53.743 54.000 0.041 0.000 0.842 5 D CB 1.744 42.581 40.800 0.061 0.000 1.361 5 D HN 0.546 nan 8.370 nan 0.000 0.484 6 I N -2.035 118.579 120.570 0.074 0.000 2.730 6 I HA 0.835 5.004 4.170 -0.001 0.000 0.298 6 I C -0.065 176.132 176.117 0.134 0.000 1.089 6 I CA -1.097 60.255 61.300 0.087 0.000 1.041 6 I CB 2.456 40.488 38.000 0.052 0.000 1.235 6 I HN 0.294 nan 8.210 nan 0.000 0.423 7 G N 5.661 114.573 108.800 0.187 0.000 2.379 7 G HA2 0.741 4.700 3.960 -0.001 0.000 0.327 7 G HA3 0.741 4.700 3.960 -0.001 0.000 0.327 7 G C -0.938 174.031 174.900 0.115 0.000 1.145 7 G CA -0.727 44.466 45.100 0.155 0.000 0.905 7 G HN 0.623 nan 8.290 nan 0.000 0.466 8 I N 1.599 122.214 120.570 0.074 0.000 2.466 8 I HA 0.216 4.386 4.170 -0.001 0.000 0.289 8 I C -1.323 174.806 176.117 0.021 0.000 1.026 8 I CA -0.788 60.538 61.300 0.043 0.000 1.078 8 I CB 2.523 40.553 38.000 0.049 0.000 1.249 8 I HN 0.361 nan 8.210 nan 0.000 0.429 9 D N 7.695 128.092 120.400 -0.005 0.000 2.473 9 D HA 0.221 4.861 4.640 -0.001 0.000 0.226 9 D C -0.515 175.767 176.300 -0.030 0.000 1.089 9 D CA -0.168 53.823 54.000 -0.014 0.000 0.883 9 D CB 0.976 41.764 40.800 -0.020 0.000 1.029 9 D HN 0.432 nan 8.370 nan 0.000 0.517 10 L N 4.019 125.239 121.223 -0.005 0.000 2.480 10 L HA 0.386 4.725 4.340 -0.001 0.000 0.243 10 L C 0.964 177.842 176.870 0.014 0.000 1.315 10 L CA -0.544 54.302 54.840 0.009 0.000 1.231 10 L CB -0.007 42.079 42.059 0.044 0.000 1.444 10 L HN 0.397 nan 8.230 nan 0.000 0.409 11 G N -0.214 108.584 108.800 -0.003 0.000 2.636 11 G HA2 0.094 4.054 3.960 -0.001 0.000 0.246 11 G HA3 0.094 4.054 3.960 -0.001 0.000 0.246 11 G C 1.204 176.116 174.900 0.020 0.000 1.216 11 G CA 0.225 45.329 45.100 0.005 0.000 0.854 11 G HN 0.564 nan 8.290 nan 0.000 0.572 12 T N -2.070 112.497 114.554 0.021 0.000 2.915 12 T HA 0.097 4.446 4.350 -0.001 0.000 0.269 12 T C 2.103 176.820 174.700 0.027 0.000 1.071 12 T CA 1.760 63.877 62.100 0.027 0.000 1.132 12 T CB 0.004 68.887 68.868 0.025 0.000 0.878 12 T HN 0.642 nan 8.240 nan 0.000 0.479 13 A N 1.756 124.587 122.820 0.020 0.000 1.938 13 A HA 0.462 4.781 4.320 -0.001 0.000 0.207 13 A C 0.700 178.294 177.584 0.017 0.000 1.292 13 A CA -0.024 52.024 52.037 0.019 0.000 0.700 13 A CB 0.055 19.063 19.000 0.012 0.000 0.947 13 A HN 0.574 nan 8.150 nan 0.000 0.476 14 N N -1.237 117.464 118.700 0.002 0.000 2.229 14 N HA 0.542 5.282 4.740 -0.001 0.000 0.298 14 N C -1.449 174.025 175.510 -0.059 0.000 1.114 14 N CA -0.295 52.743 53.050 -0.019 0.000 0.776 14 N CB 2.047 40.521 38.487 -0.022 0.000 1.501 14 N HN 0.021 nan 8.380 nan 0.000 0.474 15 T N 1.839 116.308 114.554 -0.142 0.000 2.797 15 T HA 0.484 4.834 4.350 -0.001 0.000 0.279 15 T C -0.959 173.568 174.700 -0.289 0.000 0.991 15 T CA -0.528 61.413 62.100 -0.265 0.000 0.979 15 T CB 0.471 69.007 68.868 -0.552 0.000 0.943 15 T HN 0.087 nan 8.240 nan 0.000 0.444 16 L N 3.667 124.780 121.223 -0.184 0.000 2.386 16 L HA 0.685 5.025 4.340 -0.001 0.000 0.271 16 L C -0.654 176.171 176.870 -0.076 0.000 0.993 16 L CA -0.874 53.897 54.840 -0.115 0.000 0.819 16 L CB 2.037 44.070 42.059 -0.043 0.000 1.294 16 L HN 0.398 nan 8.230 nan 0.000 0.414 17 V N 3.415 123.302 119.914 -0.045 0.000 2.531 17 V HA 0.408 4.528 4.120 -0.001 0.000 0.301 17 V C -0.712 175.431 176.094 0.083 0.000 1.034 17 V CA -0.647 61.661 62.300 0.013 0.000 0.865 17 V CB 2.199 34.011 31.823 -0.019 0.000 0.995 17 V HN 0.527 nan 8.190 nan 0.000 0.424 18 F N 6.097 126.031 119.950 -0.026 0.000 2.415 18 F HA 0.640 5.167 4.527 0.001 0.000 0.348 18 F C -0.545 175.248 175.800 -0.012 0.000 1.119 18 F CA -0.748 57.240 58.000 -0.018 0.000 1.069 18 F CB 1.235 40.226 39.000 -0.016 0.000 1.124 18 F HN 0.375 nan 8.300 nan 0.000 0.472 19 L N 7.880 128.742 121.223 -0.603 0.000 2.280 19 L HA 0.484 4.823 4.340 -0.001 0.000 0.287 19 L C -0.349 176.138 176.870 -0.639 0.000 1.023 19 L CA -0.611 53.974 54.840 -0.424 0.000 0.819 19 L CB 1.054 42.953 42.059 -0.267 0.000 1.212 19 L HN 0.711 nan 8.230 nan 0.000 0.420 20 R N 4.365 124.672 120.500 -0.322 0.000 2.507 20 R HA 0.283 4.622 4.340 -0.001 0.000 0.341 20 R C 0.883 177.077 176.300 -0.177 0.000 0.960 20 R CA 0.896 56.890 56.100 -0.176 0.000 1.032 20 R CB 0.055 30.361 30.300 0.010 0.000 0.933 20 R HN 1.023 nan 8.270 nan 0.000 0.418 21 G N 2.698 111.380 108.800 -0.197 0.000 2.797 21 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.195 21 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.195 21 G C 0.588 175.400 174.900 -0.145 0.000 1.026 21 G CA 0.059 45.080 45.100 -0.131 0.000 0.759 21 G HN 0.574 nan 8.290 nan 0.000 0.475 22 K N -0.099 120.160 120.400 -0.235 0.000 2.562 22 K HA 0.571 4.891 4.320 -0.001 0.000 0.218 22 K C 1.148 177.616 176.600 -0.220 0.000 1.374 22 K CA 0.754 56.933 56.287 -0.181 0.000 0.996 22 K CB 1.954 34.371 32.500 -0.138 0.000 1.127 22 K HN 1.793 nan 8.250 nan 0.000 0.603 23 G N 2.192 110.699 108.800 -0.489 0.000 2.445 23 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.212 23 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.212 23 G C -1.059 173.658 174.900 -0.305 0.000 1.217 23 G CA -0.500 44.347 45.100 -0.422 0.000 1.002 23 G HN 0.049 nan 8.290 nan 0.000 0.574 24 I N 2.584 123.171 120.570 0.029 0.000 2.483 24 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 24 I C 1.953 178.057 176.117 -0.021 0.000 1.112 24 I CA 0.775 62.109 61.300 0.056 0.000 1.350 24 I CB 0.190 38.245 38.000 0.092 0.000 1.419 24 I HN 0.992 nan 8.210 nan 0.000 0.523 25 V N 5.136 125.021 119.914 -0.047 0.000 3.644 25 V HA 0.276 4.395 4.120 -0.001 0.000 0.267 25 V C 0.471 176.553 176.094 -0.020 0.000 1.277 25 V CA 0.158 62.431 62.300 -0.045 0.000 1.096 25 V CB 0.545 32.326 31.823 -0.069 0.000 0.828 25 V HN 0.360 nan 8.190 nan 0.000 0.446 26 V N 1.852 121.752 119.914 -0.024 0.000 2.668 26 V HA 0.492 4.612 4.120 -0.001 0.000 0.304 26 V C -1.037 175.014 176.094 -0.071 0.000 1.071 26 V CA -0.430 61.849 62.300 -0.036 0.000 0.894 26 V CB 1.581 33.365 31.823 -0.065 0.000 1.008 26 V HN 0.558 nan 8.190 nan 0.000 0.425 27 N N 3.430 122.099 118.700 -0.052 0.000 2.653 27 N HA 0.376 5.115 4.740 -0.001 0.000 0.261 27 N C -1.418 174.073 175.510 -0.032 0.000 1.216 27 N CA -0.288 52.728 53.050 -0.056 0.000 0.784 27 N CB 1.004 39.481 38.487 -0.017 0.000 1.327 27 N HN 0.682 nan 8.380 nan 0.000 0.539 28 E N 1.838 121.993 120.200 -0.074 0.000 2.356 28 E HA 0.374 4.724 4.350 -0.001 0.000 0.275 28 E C -2.812 173.804 176.600 0.027 0.000 0.904 28 E CA -1.773 54.642 56.400 0.026 0.000 0.757 28 E CB 2.325 32.136 29.700 0.185 0.000 1.232 28 E HN 0.351 nan 8.360 nan 0.000 0.442 29 P HA 0.014 nan 4.420 nan 0.000 0.267 29 P C -0.285 177.098 177.300 0.138 0.000 1.200 29 P CA 0.221 63.362 63.100 0.068 0.000 0.772 29 P CB 0.421 32.155 31.700 0.057 0.000 0.855 30 S N 1.323 117.091 115.700 0.113 0.000 4.183 30 S HA 0.226 4.695 4.470 -0.001 0.000 0.195 30 S C 0.050 174.721 174.600 0.118 0.000 1.421 30 S CA -0.224 58.082 58.200 0.176 0.000 0.920 30 S CB -0.798 62.471 63.200 0.115 0.000 1.525 30 S HN 0.140 nan 8.310 nan 0.000 0.447 31 V N 2.524 122.499 119.914 0.101 0.000 2.789 31 V HA 0.602 4.722 4.120 -0.001 0.000 0.311 31 V C -0.318 175.748 176.094 -0.046 0.000 1.073 31 V CA -0.893 61.420 62.300 0.022 0.000 0.921 31 V CB 2.169 34.001 31.823 0.015 0.000 1.009 31 V HN 0.574 nan 8.190 nan 0.000 0.426 32 I N 2.534 123.057 120.570 -0.078 0.000 2.619 32 I HA 0.865 5.035 4.170 -0.001 0.000 0.292 32 I C -0.479 175.575 176.117 -0.104 0.000 1.100 32 I CA -0.566 60.647 61.300 -0.145 0.000 1.043 32 I CB 1.863 39.757 38.000 -0.176 0.000 1.239 32 I HN 0.790 nan 8.210 nan 0.000 0.420 33 A N 8.277 131.029 122.820 -0.114 0.000 2.342 33 A HA 0.838 5.157 4.320 -0.001 0.000 0.323 33 A C -0.788 176.750 177.584 -0.077 0.000 1.125 33 A CA -0.609 51.381 52.037 -0.077 0.000 0.785 33 A CB 1.010 19.972 19.000 -0.064 0.000 1.221 33 A HN 0.756 nan 8.150 nan 0.000 0.463 34 I N -1.013 119.524 120.570 -0.056 0.000 3.042 34 I HA 0.535 4.704 4.170 -0.001 0.000 0.310 34 I C -0.732 175.365 176.117 -0.033 0.000 1.117 34 I CA -0.953 60.319 61.300 -0.048 0.000 1.003 34 I CB 2.038 40.012 38.000 -0.044 0.000 1.228 34 I HN 0.510 nan 8.210 nan 0.000 0.443 35 D N 2.628 123.011 120.400 -0.028 0.000 2.358 35 D HA 0.043 4.682 4.640 -0.001 0.000 0.258 35 D C 1.224 177.514 176.300 -0.016 0.000 1.223 35 D CA 0.239 54.227 54.000 -0.020 0.000 0.886 35 D CB 1.490 42.280 40.800 -0.017 0.000 1.120 35 D HN 0.734 nan 8.370 nan 0.000 0.482 36 S N 2.181 117.872 115.700 -0.014 0.000 2.493 36 S HA -0.139 4.331 4.470 -0.001 0.000 0.243 36 S C 1.470 176.065 174.600 -0.008 0.000 0.991 36 S CA 1.033 59.227 58.200 -0.011 0.000 0.957 36 S CB 0.066 63.261 63.200 -0.009 0.000 0.756 36 S HN 0.507 nan 8.310 nan 0.000 0.521 37 T N 1.778 116.328 114.554 -0.008 0.000 3.045 37 T HA 0.057 4.406 4.350 -0.001 0.000 0.239 37 T C 2.167 176.864 174.700 -0.006 0.000 1.008 37 T CA 1.284 63.381 62.100 -0.006 0.000 1.143 37 T CB -0.410 68.455 68.868 -0.005 0.000 0.894 37 T HN 0.767 nan 8.240 nan 0.000 0.451 38 T N -0.815 113.735 114.554 -0.008 0.000 3.067 38 T HA 0.335 4.684 4.350 -0.001 0.000 0.257 38 T C 1.933 176.627 174.700 -0.009 0.000 1.105 38 T CA 1.113 63.208 62.100 -0.007 0.000 1.104 38 T CB -0.213 68.651 68.868 -0.008 0.000 0.925 38 T HN 0.537 nan 8.240 nan 0.000 0.498 39 G N 1.282 110.075 108.800 -0.012 0.000 2.179 39 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 39 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 39 G C -0.119 174.768 174.900 -0.022 0.000 0.977 39 G CA 0.287 45.377 45.100 -0.016 0.000 0.641 39 G HN 0.864 nan 8.290 nan 0.000 0.533 40 E N 0.591 120.779 120.200 -0.020 0.000 2.415 40 E HA 0.322 4.671 4.350 -0.001 0.000 0.263 40 E C 0.766 177.345 176.600 -0.035 0.000 0.995 40 E CA -0.564 55.822 56.400 -0.023 0.000 0.915 40 E CB 0.132 29.822 29.700 -0.017 0.000 0.951 40 E HN 0.403 nan 8.360 nan 0.000 0.449 41 I N 6.196 126.740 120.570 -0.043 0.000 2.598 41 I HA -0.114 4.055 4.170 -0.001 0.000 0.284 41 I C 1.114 177.193 176.117 -0.064 0.000 1.140 41 I CA 0.085 61.343 61.300 -0.070 0.000 1.420 41 I CB 0.505 38.451 38.000 -0.090 0.000 1.387 41 I HN 0.666 nan 8.210 nan 0.000 0.553 42 L N 5.024 126.202 121.223 -0.075 0.000 2.262 42 L HA 0.211 4.550 4.340 -0.001 0.000 0.197 42 L C 0.458 177.281 176.870 -0.079 0.000 1.073 42 L CA 0.700 55.504 54.840 -0.059 0.000 0.800 42 L CB -0.135 41.895 42.059 -0.048 0.000 0.987 42 L HN 0.480 nan 8.230 nan 0.000 0.470 43 K N -0.871 119.456 120.400 -0.121 0.000 2.532 43 K HA 0.631 4.951 4.320 -0.001 0.000 0.265 43 K C -1.531 174.903 176.600 -0.278 0.000 0.948 43 K CA -0.352 55.840 56.287 -0.158 0.000 0.842 43 K CB 3.115 35.561 32.500 -0.090 0.000 1.392 43 K HN -0.318 nan 8.250 nan 0.000 0.436 44 V N 1.618 121.280 119.914 -0.420 0.000 2.760 44 V HA 0.888 5.008 4.120 -0.001 0.000 0.309 44 V C 0.300 176.233 176.094 -0.268 0.000 1.077 44 V CA 0.113 62.069 62.300 -0.572 0.000 0.910 44 V CB 1.201 32.160 31.823 -1.441 0.000 1.008 44 V HN 0.957 nan 8.190 nan 0.000 0.424 45 G N 2.215 110.982 108.800 -0.054 0.000 2.445 45 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.212 45 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.212 45 G C 0.445 175.386 174.900 0.067 0.000 1.217 45 G CA 0.054 45.230 45.100 0.127 0.000 1.002 45 G HN 0.790 nan 8.290 nan 0.000 0.574 46 L N 0.872 122.140 121.223 0.075 0.000 2.012 46 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 46 L C 2.869 179.754 176.870 0.024 0.000 1.073 46 L CA 2.880 57.748 54.840 0.046 0.000 0.748 46 L CB -0.567 41.520 42.059 0.047 0.000 0.891 46 L HN 0.815 nan 8.230 nan 0.000 0.431 47 E N -0.481 119.730 120.200 0.019 0.000 2.209 47 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 47 E C 2.024 178.617 176.600 -0.012 0.000 0.993 47 E CA 1.056 57.458 56.400 0.003 0.000 0.819 47 E CB -0.068 29.633 29.700 0.001 0.000 0.745 47 E HN 0.623 nan 8.360 nan 0.000 0.477 48 A N 1.595 124.402 122.820 -0.023 0.000 1.898 48 A HA -0.149 4.171 4.320 -0.001 0.000 0.214 48 A C 2.052 179.628 177.584 -0.014 0.000 1.183 48 A CA 1.207 53.223 52.037 -0.035 0.000 0.622 48 A CB -0.252 18.709 19.000 -0.065 0.000 0.824 48 A HN 0.050 nan 8.150 nan 0.000 0.444 49 K N 0.476 120.877 120.400 0.001 0.000 2.103 49 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 49 K C 0.643 177.246 176.600 0.005 0.000 1.048 49 K CA 1.061 57.353 56.287 0.008 0.000 0.930 49 K CB -0.325 32.187 32.500 0.019 0.000 0.716 49 K HN 0.678 nan 8.250 nan 0.000 0.444 53 G N 4.354 113.155 108.800 0.001 0.000 2.168 53 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.263 53 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.263 53 G C 0.420 175.320 174.900 0.001 0.000 0.977 53 G CA 0.767 45.868 45.100 0.002 0.000 0.659 53 G HN 0.661 nan 8.290 nan 0.000 0.533 54 K N 0.187 120.587 120.400 -0.001 0.000 2.589 54 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 54 K C 0.678 177.276 176.600 -0.003 0.000 1.114 54 K CA 0.459 56.745 56.287 -0.002 0.000 1.070 54 K CB 0.958 33.457 32.500 -0.001 0.000 0.860 54 K HN 0.476 nan 8.250 nan 0.000 0.536 55 T N -0.018 114.534 114.554 -0.004 0.000 2.909 55 T HA 0.464 4.813 4.350 -0.001 0.000 0.289 55 T C -2.158 172.539 174.700 -0.005 0.000 1.005 55 T CA -1.464 60.633 62.100 -0.006 0.000 1.084 55 T CB 1.225 70.089 68.868 -0.008 0.000 0.975 55 T HN -0.197 nan 8.240 nan 0.000 0.509 56 P HA 0.477 nan 4.420 nan 0.000 0.279 56 P C 0.828 178.125 177.300 -0.005 0.000 1.276 56 P CA -0.804 62.294 63.100 -0.004 0.000 0.801 56 P CB 0.217 31.914 31.700 -0.005 0.000 1.127 57 A N -0.005 122.812 122.820 -0.004 0.000 2.070 57 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 57 A C 1.754 179.335 177.584 -0.005 0.000 1.159 57 A CA 2.016 54.050 52.037 -0.004 0.000 0.656 57 A CB -1.763 17.236 19.000 -0.003 0.000 0.800 57 A HN 0.693 nan 8.150 nan 0.000 0.453 58 T N -2.466 112.085 114.554 -0.006 0.000 3.118 58 T HA 0.345 4.694 4.350 -0.001 0.000 0.260 58 T C 0.485 175.179 174.700 -0.010 0.000 1.139 58 T CA 0.399 62.494 62.100 -0.007 0.000 1.085 58 T CB -0.441 68.423 68.868 -0.007 0.000 0.934 58 T HN 0.304 nan 8.240 nan 0.000 0.518 59 I N 0.230 120.793 120.570 -0.011 0.000 2.647 59 I HA 0.495 4.664 4.170 -0.001 0.000 0.295 59 I C -0.624 175.484 176.117 -0.014 0.000 1.078 59 I CA -1.206 60.085 61.300 -0.015 0.000 1.048 59 I CB 2.744 40.735 38.000 -0.016 0.000 1.239 59 I HN -0.108 nan 8.210 nan 0.000 0.421 60 K N 4.426 124.815 120.400 -0.019 0.000 2.502 60 K HA 0.756 5.075 4.320 -0.001 0.000 0.254 60 K C -1.136 175.450 176.600 -0.023 0.000 0.947 60 K CA -0.459 55.817 56.287 -0.017 0.000 0.834 60 K CB 1.816 34.307 32.500 -0.015 0.000 1.112 60 K HN 0.750 nan 8.250 nan 0.000 0.427 61 A N 5.737 128.545 122.820 -0.019 0.000 2.274 61 A HA 0.586 4.905 4.320 -0.001 0.000 0.309 61 A C -0.591 176.983 177.584 -0.018 0.000 1.226 61 A CA -0.643 51.380 52.037 -0.023 0.000 0.853 61 A CB 0.066 19.056 19.000 -0.017 0.000 1.146 61 A HN 0.743 nan 8.150 nan 0.000 0.518 62 I N 1.825 122.381 120.570 -0.023 0.000 2.608 62 I HA 0.446 4.615 4.170 -0.001 0.000 0.295 62 I C 0.095 176.208 176.117 -0.008 0.000 1.049 62 I CA -0.551 60.740 61.300 -0.015 0.000 1.063 62 I CB 2.324 40.312 38.000 -0.020 0.000 1.248 62 I HN 0.620 nan 8.210 nan 0.000 0.424 63 R N 5.591 126.093 120.500 0.004 0.000 2.332 63 R HA 0.374 4.714 4.340 -0.001 0.000 0.306 63 R C -2.296 174.014 176.300 0.017 0.000 1.117 63 R CA -1.473 54.636 56.100 0.016 0.000 1.108 63 R CB 0.738 31.050 30.300 0.020 0.000 1.126 63 R HN 0.418 nan 8.270 nan 0.000 0.548 67 D N 2.732 123.150 120.400 0.030 0.000 2.837 67 D HA -0.176 4.463 4.640 -0.001 0.000 0.230 67 D C 0.798 177.116 176.300 0.029 0.000 1.152 67 D CA 2.419 56.437 54.000 0.030 0.000 0.736 67 D CB -1.061 39.759 40.800 0.033 0.000 1.084 67 D HN 1.088 nan 8.370 nan 0.000 0.429 68 G N -2.310 106.506 108.800 0.027 0.000 2.184 68 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.264 68 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.264 68 G C 0.499 175.415 174.900 0.026 0.000 0.975 68 G CA 1.310 46.423 45.100 0.023 0.000 0.642 68 G HN 1.346 nan 8.290 nan 0.000 0.536 69 V N -2.511 117.422 119.914 0.033 0.000 3.164 69 V HA 0.823 4.942 4.120 -0.001 0.000 0.313 69 V C 0.779 176.902 176.094 0.048 0.000 1.188 69 V CA -1.862 60.462 62.300 0.040 0.000 1.058 69 V CB 1.631 33.478 31.823 0.041 0.000 1.110 69 V HN 0.319 nan 8.190 nan 0.000 0.453 70 I N 1.583 122.191 120.570 0.064 0.000 2.533 70 I HA 0.442 4.612 4.170 -0.001 0.000 0.284 70 I C 1.142 177.306 176.117 0.078 0.000 1.109 70 I CA 0.607 61.952 61.300 0.075 0.000 1.412 70 I CB 1.429 39.501 38.000 0.121 0.000 1.396 70 I HN 0.907 nan 8.210 nan 0.000 0.543 71 A N 4.396 127.254 122.820 0.063 0.000 2.192 71 A HA 0.120 4.440 4.320 -0.001 0.000 0.208 71 A C 0.525 178.148 177.584 0.064 0.000 1.220 71 A CA 0.260 52.332 52.037 0.058 0.000 0.900 71 A CB 0.290 19.315 19.000 0.042 0.000 0.937 71 A HN 0.662 nan 8.150 nan 0.000 0.487 72 D N -1.252 119.186 120.400 0.063 0.000 2.346 72 D HA 0.249 4.889 4.640 -0.001 0.000 0.255 72 D C 0.146 176.486 176.300 0.067 0.000 1.276 72 D CA -0.617 53.421 54.000 0.063 0.000 0.941 72 D CB 0.300 41.118 40.800 0.030 0.000 1.199 72 D HN 0.164 nan 8.370 nan 0.000 0.537 73 Y N 2.590 122.896 120.300 0.011 0.000 2.014 73 Y HA -0.323 4.226 4.550 -0.001 0.000 0.272 73 Y C 2.035 177.940 175.900 0.009 0.000 1.164 73 Y CA 2.555 60.662 58.100 0.011 0.000 1.114 73 Y CB -0.375 38.091 38.460 0.009 0.000 0.961 73 Y HN 0.286 nan 8.280 nan 0.000 0.489 74 T N -0.342 114.232 114.554 0.034 0.000 2.720 74 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 74 T C 2.062 176.692 174.700 -0.116 0.000 1.037 74 T CA 1.689 63.758 62.100 -0.051 0.000 1.144 74 T CB -0.779 68.126 68.868 0.063 0.000 0.864 74 T HN 0.225 nan 8.240 nan 0.000 0.444 75 V N 1.694 121.563 119.914 -0.074 0.000 2.295 75 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 75 V C 2.905 178.933 176.094 -0.109 0.000 1.049 75 V CA 1.672 63.926 62.300 -0.076 0.000 1.024 75 V CB -1.243 30.552 31.823 -0.046 0.000 0.648 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 A N -0.328 122.415 122.820 -0.127 0.000 1.940 76 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 76 A C 2.276 179.756 177.584 -0.173 0.000 1.176 76 A CA 2.148 54.111 52.037 -0.123 0.000 0.631 76 A CB -0.572 18.357 19.000 -0.119 0.000 0.814 76 A HN 0.515 nan 8.150 nan 0.000 0.446 77 L N 0.373 121.412 121.223 -0.307 0.000 1.989 77 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 77 L C 1.622 178.409 176.870 -0.139 0.000 1.071 77 L CA 1.670 56.338 54.840 -0.287 0.000 0.749 77 L CB -0.535 41.285 42.059 -0.398 0.000 0.890 77 L HN 0.421 nan 8.230 nan 0.000 0.431 81 R N -0.799 119.720 120.500 0.032 0.000 2.081 81 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 81 R C 2.177 178.496 176.300 0.033 0.000 1.131 81 R CA 2.265 58.383 56.100 0.029 0.000 0.960 81 R CB -0.594 29.710 30.300 0.007 0.000 0.856 81 R HN 0.535 nan 8.270 nan 0.000 0.436 82 Y N 0.349 120.565 120.300 -0.140 0.000 2.128 82 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 82 Y C 1.648 177.491 175.900 -0.095 0.000 1.154 82 Y CA 2.089 60.077 58.100 -0.187 0.000 1.149 82 Y CB -0.455 37.779 38.460 -0.376 0.000 0.976 82 Y HN 0.052 nan 8.280 nan 0.000 0.505 83 F N -0.396 119.642 119.950 0.146 0.000 2.146 83 F HA -0.218 4.309 4.527 0.000 0.000 0.298 83 F C 2.308 178.087 175.800 -0.034 0.000 1.096 83 F CA 1.009 59.042 58.000 0.054 0.000 1.275 83 F CB -0.268 38.800 39.000 0.115 0.000 1.008 83 F HN 0.036 nan 8.300 nan 0.000 0.480 84 I N 0.235 120.908 120.570 0.173 0.000 2.179 84 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 84 I C 1.913 178.042 176.117 0.020 0.000 1.088 84 I CA 1.553 62.904 61.300 0.085 0.000 1.357 84 I CB -0.640 37.403 38.000 0.072 0.000 1.051 84 I HN 0.208 nan 8.210 nan 0.000 0.409 85 N N 0.729 119.412 118.700 -0.029 0.000 2.069 85 N HA -0.272 4.468 4.740 -0.001 0.000 0.191 85 N C 1.918 177.362 175.510 -0.110 0.000 1.031 85 N CA 1.306 54.311 53.050 -0.075 0.000 0.852 85 N CB -0.103 38.309 38.487 -0.125 0.000 1.018 85 N HN 0.283 nan 8.380 nan 0.000 0.423 86 K N 1.079 121.367 120.400 -0.186 0.000 2.097 86 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 86 K C 2.018 178.584 176.600 -0.057 0.000 1.049 86 K CA 1.147 57.335 56.287 -0.164 0.000 0.933 86 K CB -0.049 32.326 32.500 -0.207 0.000 0.717 86 K HN 0.114 nan 8.250 nan 0.000 0.442 87 A N 1.452 124.262 122.820 -0.016 0.000 1.933 87 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 87 A C 1.766 179.334 177.584 -0.028 0.000 1.175 87 A CA 1.540 53.569 52.037 -0.013 0.000 0.628 87 A CB -0.292 18.713 19.000 0.009 0.000 0.814 87 A HN 0.312 nan 8.150 nan 0.000 0.444 88 K N -1.375 119.013 120.400 -0.019 0.000 2.365 88 K HA 0.146 4.466 4.320 -0.001 0.000 0.199 88 K C 0.759 177.346 176.600 -0.021 0.000 1.045 88 K CA 0.488 56.766 56.287 -0.014 0.000 0.962 88 K CB -0.187 32.324 32.500 0.017 0.000 0.759 88 K HN 0.730 nan 8.250 nan 0.000 0.469 89 G N 1.142 109.923 108.800 -0.032 0.000 2.452 89 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.275 89 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.275 89 G C 0.251 175.137 174.900 -0.025 0.000 1.131 89 G CA -0.027 45.054 45.100 -0.032 0.000 1.031 89 G HN 0.628 nan 8.290 nan 0.000 0.511 93 L N -0.923 120.192 121.223 -0.179 0.000 2.653 93 L HA 0.461 4.800 4.340 -0.001 0.000 0.231 93 L C -0.568 176.123 176.870 -0.298 0.000 1.153 93 L CA 0.010 54.703 54.840 -0.245 0.000 0.933 93 L CB -0.399 41.474 42.059 -0.309 0.000 1.175 93 L HN 0.302 nan 8.230 nan 0.000 0.473 94 F N 0.911 120.857 119.950 -0.008 0.000 2.404 94 F HA 0.259 4.786 4.527 -0.001 0.000 0.358 94 F C 0.719 176.516 175.800 -0.004 0.000 1.120 94 F CA -0.643 57.354 58.000 -0.005 0.000 1.144 94 F CB 0.734 39.730 39.000 -0.007 0.000 1.133 94 F HN -0.170 nan 8.300 nan 0.000 0.495 95 K N 6.253 126.760 120.400 0.178 0.000 2.266 95 K HA 0.268 4.588 4.320 -0.001 0.000 0.274 95 K C -2.403 174.257 176.600 0.099 0.000 1.090 95 K CA -1.681 54.667 56.287 0.102 0.000 0.925 95 K CB 0.746 33.280 32.500 0.057 0.000 1.225 95 K HN 0.295 nan 8.250 nan 0.000 0.458 96 P HA 0.110 nan 4.420 nan 0.000 0.274 96 P C -0.680 176.655 177.300 0.058 0.000 1.246 96 P CA -0.529 62.609 63.100 0.063 0.000 0.795 96 P CB 0.868 32.597 31.700 0.049 0.000 1.006 97 R N 0.701 121.242 120.500 0.069 0.000 2.390 97 R HA 0.455 4.794 4.340 -0.001 0.000 0.291 97 R C -0.886 175.480 176.300 0.110 0.000 1.070 97 R CA -0.356 55.798 56.100 0.091 0.000 1.014 97 R CB 0.356 30.742 30.300 0.143 0.000 1.007 97 R HN 0.262 nan 8.270 nan 0.000 0.466 98 V N 4.769 124.749 119.914 0.109 0.000 2.656 98 V HA 0.425 4.545 4.120 -0.001 0.000 0.307 98 V C -0.865 175.339 176.094 0.184 0.000 1.051 98 V CA -0.848 61.525 62.300 0.122 0.000 0.893 98 V CB 2.169 34.037 31.823 0.075 0.000 0.999 98 V HN 0.506 nan 8.190 nan 0.000 0.426 99 V N 5.669 125.690 119.914 0.178 0.000 2.444 99 V HA 0.553 4.673 4.120 -0.001 0.000 0.294 99 V C -0.404 175.757 176.094 0.112 0.000 1.022 99 V CA -0.349 62.064 62.300 0.187 0.000 0.850 99 V CB 1.692 33.603 31.823 0.147 0.000 0.992 99 V HN 0.679 nan 8.190 nan 0.000 0.426 100 I N 3.589 124.218 120.570 0.098 0.000 2.433 100 I HA 0.568 4.737 4.170 -0.001 0.000 0.292 100 I C 0.956 177.099 176.117 0.043 0.000 1.001 100 I CA -0.491 60.847 61.300 0.063 0.000 1.119 100 I CB 1.921 39.956 38.000 0.058 0.000 1.289 100 I HN 0.702 nan 8.210 nan 0.000 0.438 101 G N 4.937 113.752 108.800 0.025 0.000 2.483 101 G HA2 0.521 4.480 3.960 -0.001 0.000 0.248 101 G HA3 0.521 4.480 3.960 -0.001 0.000 0.248 101 G C -0.418 174.485 174.900 0.004 0.000 1.248 101 G CA -0.196 44.908 45.100 0.007 0.000 0.838 101 G HN 0.603 nan 8.290 nan 0.000 0.566 102 V N -0.876 119.030 119.914 -0.013 0.000 3.087 102 V HA 0.774 4.894 4.120 -0.001 0.000 0.306 102 V C -2.694 173.374 176.094 -0.045 0.000 1.187 102 V CA -2.458 59.830 62.300 -0.019 0.000 0.999 102 V CB 2.301 34.113 31.823 -0.018 0.000 1.049 102 V HN 0.670 nan 8.190 nan 0.000 0.431 103 P HA 0.434 nan 4.420 nan 0.000 0.274 103 P C 0.860 178.080 177.300 -0.133 0.000 1.237 103 P CA -0.203 62.861 63.100 -0.059 0.000 0.793 103 P CB 1.467 33.155 31.700 -0.021 0.000 0.977 104 I N 0.882 121.317 120.570 -0.224 0.000 2.353 104 I HA -0.090 4.079 4.170 -0.001 0.000 0.248 104 I C 2.300 178.120 176.117 -0.496 0.000 1.119 104 I CA 1.635 62.636 61.300 -0.498 0.000 1.417 104 I CB -0.925 36.553 38.000 -0.870 0.000 1.078 104 I HN 0.463 nan 8.210 nan 0.000 0.421 105 G N 1.266 109.942 108.800 -0.207 0.000 3.155 105 G HA2 0.050 4.009 3.960 -0.001 0.000 0.213 105 G HA3 0.050 4.009 3.960 -0.001 0.000 0.213 105 G C 0.699 175.612 174.900 0.021 0.000 1.196 105 G CA -0.283 44.833 45.100 0.026 0.000 0.846 105 G HN 0.273 nan 8.290 nan 0.000 0.516 106 I N 1.990 122.536 120.570 -0.040 0.000 2.754 106 I HA 0.170 4.339 4.170 -0.001 0.000 0.285 106 I C 1.219 177.341 176.117 0.008 0.000 1.166 106 I CA -0.330 60.964 61.300 -0.010 0.000 1.417 106 I CB 0.998 38.982 38.000 -0.025 0.000 1.382 106 I HN 0.184 nan 8.210 nan 0.000 0.588 107 T N 2.364 116.932 114.554 0.023 0.000 2.847 107 T HA 0.147 4.497 4.350 -0.001 0.000 0.279 107 T C 1.044 175.756 174.700 0.020 0.000 0.984 107 T CA -0.197 61.920 62.100 0.029 0.000 0.988 107 T CB 1.113 70.000 68.868 0.032 0.000 1.040 107 T HN 0.709 nan 8.240 nan 0.000 0.528 108 D N 0.514 120.926 120.400 0.021 0.000 2.144 108 D HA -0.137 4.503 4.640 -0.001 0.000 0.199 108 D C 2.014 178.321 176.300 0.013 0.000 0.984 108 D CA 0.786 54.796 54.000 0.016 0.000 0.834 108 D CB -0.706 40.104 40.800 0.017 0.000 0.955 108 D HN 0.340 nan 8.370 nan 0.000 0.465 109 V N 1.487 121.408 119.914 0.013 0.000 2.237 109 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 109 V C 2.572 178.675 176.094 0.014 0.000 1.046 109 V CA 2.091 64.395 62.300 0.007 0.000 1.007 109 V CB -0.720 31.106 31.823 0.005 0.000 0.638 109 V HN 0.148 nan 8.190 nan 0.000 0.445 110 E N -0.231 119.983 120.200 0.023 0.000 2.130 110 E HA -0.301 4.049 4.350 -0.001 0.000 0.196 110 E C 2.360 178.982 176.600 0.036 0.000 0.998 110 E CA 1.567 57.988 56.400 0.034 0.000 0.806 110 E CB -0.216 29.504 29.700 0.033 0.000 0.738 110 E HN 0.418 nan 8.360 nan 0.000 0.459 111 R N 0.754 121.268 120.500 0.024 0.000 2.096 111 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 111 R C 2.271 178.588 176.300 0.027 0.000 1.127 111 R CA 1.303 57.416 56.100 0.022 0.000 0.968 111 R CB 0.025 30.333 30.300 0.012 0.000 0.861 111 R HN -0.111 nan 8.270 nan 0.000 0.440 112 R N 0.275 120.788 120.500 0.021 0.000 2.092 112 R HA 0.072 4.411 4.340 -0.001 0.000 0.231 112 R C 1.868 178.188 176.300 0.034 0.000 1.119 112 R CA 1.655 57.765 56.100 0.016 0.000 0.970 112 R CB -0.660 29.639 30.300 -0.001 0.000 0.864 112 R HN 0.342 nan 8.270 nan 0.000 0.440 113 A N 0.413 123.262 122.820 0.048 0.000 1.877 113 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 113 A C 2.239 179.941 177.584 0.196 0.000 1.186 113 A CA 1.621 53.727 52.037 0.116 0.000 0.620 113 A CB -0.581 18.498 19.000 0.132 0.000 0.822 113 A HN 0.344 nan 8.150 nan 0.000 0.443 114 I N -0.472 120.171 120.570 0.122 0.000 2.315 114 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 114 I C 2.301 178.465 176.117 0.078 0.000 1.117 114 I CA 0.920 62.279 61.300 0.098 0.000 1.404 114 I CB -0.294 37.745 38.000 0.064 0.000 1.071 114 I HN 0.290 nan 8.210 nan 0.000 0.419 115 L N 0.133 121.392 121.223 0.060 0.000 2.056 115 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 115 L C 2.178 179.076 176.870 0.047 0.000 1.078 115 L CA 1.167 56.027 54.840 0.033 0.000 0.749 115 L CB -0.609 41.457 42.059 0.012 0.000 0.901 115 L HN 0.229 nan 8.230 nan 0.000 0.433 116 D N 0.327 120.775 120.400 0.081 0.000 2.097 116 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 116 D C 2.246 178.639 176.300 0.156 0.000 0.989 116 D CA 1.562 55.626 54.000 0.108 0.000 0.827 116 D CB -0.102 40.765 40.800 0.113 0.000 0.966 116 D HN 0.293 nan 8.370 nan 0.000 0.456 117 A N 0.986 123.929 122.820 0.206 0.000 1.883 117 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 117 A C 2.410 180.019 177.584 0.042 0.000 1.186 117 A CA 2.352 54.445 52.037 0.093 0.000 0.624 117 A CB -1.217 17.782 19.000 -0.001 0.000 0.822 117 A HN 0.314 nan 8.150 nan 0.000 0.444 118 G N -0.320 108.508 108.800 0.046 0.000 2.440 118 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 118 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 118 G C 1.573 176.486 174.900 0.022 0.000 1.154 118 G CA 1.131 46.250 45.100 0.031 0.000 0.767 118 G HN 0.445 nan 8.290 nan 0.000 0.552 119 L N -0.148 121.088 121.223 0.022 0.000 2.044 119 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 119 L C 2.896 179.781 176.870 0.025 0.000 1.075 119 L CA 1.077 55.926 54.840 0.014 0.000 0.747 119 L CB -0.410 41.654 42.059 0.009 0.000 0.903 119 L HN 0.244 nan 8.230 nan 0.000 0.435 120 E N 0.234 120.460 120.200 0.044 0.000 2.153 120 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 120 E C 2.120 178.733 176.600 0.022 0.000 0.988 120 E CA 1.082 57.509 56.400 0.044 0.000 0.811 120 E CB -0.093 29.655 29.700 0.081 0.000 0.746 120 E HN 0.479 nan 8.360 nan 0.000 0.466 121 A N 0.221 123.050 122.820 0.015 0.000 2.209 121 A HA 0.128 4.447 4.320 -0.001 0.000 0.212 121 A C 1.622 179.217 177.584 0.018 0.000 1.158 121 A CA 1.094 53.138 52.037 0.010 0.000 0.742 121 A CB -0.068 18.939 19.000 0.013 0.000 0.790 121 A HN 0.346 nan 8.150 nan 0.000 0.472 122 G N -2.725 106.087 108.800 0.019 0.000 2.145 122 G HA2 0.265 4.225 3.960 -0.001 0.000 0.145 122 G HA3 0.265 4.225 3.960 -0.001 0.000 0.145 122 G C 0.097 175.013 174.900 0.026 0.000 1.017 122 G CA -0.018 45.094 45.100 0.021 0.000 0.682 122 G HN 1.401 nan 8.290 nan 0.000 0.504 123 A N 0.482 123.315 122.820 0.021 0.000 2.301 123 A HA 0.816 5.136 4.320 -0.001 0.000 0.312 123 A C 1.531 179.117 177.584 0.004 0.000 1.182 123 A CA 0.859 52.907 52.037 0.018 0.000 0.826 123 A CB 0.912 19.919 19.000 0.012 0.000 1.134 123 A HN 1.480 nan 8.150 nan 0.000 0.501 124 S N 1.428 117.134 115.700 0.009 0.000 2.406 124 S HA 0.042 4.512 4.470 -0.001 0.000 0.228 124 S C 0.635 175.211 174.600 -0.041 0.000 1.020 124 S CA 1.235 59.434 58.200 -0.001 0.000 0.965 124 S CB -0.154 63.059 63.200 0.021 0.000 0.798 124 S HN 0.762 nan 8.310 nan 0.000 0.488 125 K N 0.063 120.422 120.400 -0.070 0.000 2.557 125 K HA 0.559 4.878 4.320 -0.001 0.000 0.257 125 K C -2.128 174.327 176.600 -0.242 0.000 0.933 125 K CA -0.636 55.540 56.287 -0.185 0.000 0.820 125 K CB 2.266 34.626 32.500 -0.233 0.000 1.330 125 K HN 0.039 nan 8.250 nan 0.000 0.432 126 V N 3.913 123.627 119.914 -0.332 0.000 2.680 126 V HA 0.631 4.750 4.120 -0.001 0.000 0.309 126 V C -0.983 174.864 176.094 -0.412 0.000 1.052 126 V CA -0.701 61.451 62.300 -0.246 0.000 0.908 126 V CB 1.419 33.186 31.823 -0.093 0.000 1.001 126 V HN 0.626 nan 8.190 nan 0.000 0.431 127 F N 3.050 123.010 119.950 0.018 0.000 2.551 127 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 127 F C -0.311 175.492 175.800 0.005 0.000 1.089 127 F CA -0.766 57.240 58.000 0.010 0.000 0.915 127 F CB 1.953 40.958 39.000 0.007 0.000 1.186 127 F HN 0.152 nan 8.300 nan 0.000 0.456 128 L N 4.495 125.837 121.223 0.198 0.000 2.322 128 L HA 0.627 4.967 4.340 -0.001 0.000 0.281 128 L C -0.841 176.067 176.870 0.064 0.000 1.014 128 L CA -0.703 54.196 54.840 0.098 0.000 0.815 128 L CB 2.182 44.273 42.059 0.054 0.000 1.247 128 L HN 0.593 nan 8.230 nan 0.000 0.421 129 I N 1.754 122.341 120.570 0.029 0.000 2.545 129 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 129 I C -0.373 175.723 176.117 -0.034 0.000 1.040 129 I CA -0.556 60.738 61.300 -0.010 0.000 1.068 129 I CB 2.222 40.211 38.000 -0.019 0.000 1.251 129 I HN 0.582 nan 8.210 nan 0.000 0.424 130 E N 5.810 125.972 120.200 -0.063 0.000 2.414 130 E HA -0.019 4.330 4.350 -0.001 0.000 0.263 130 E C 0.773 177.336 176.600 -0.062 0.000 1.000 130 E CA 0.011 56.357 56.400 -0.089 0.000 0.914 130 E CB 0.498 30.115 29.700 -0.139 0.000 0.948 130 E HN 0.446 nan 8.360 nan 0.000 0.444 131 E N 3.236 123.404 120.200 -0.053 0.000 2.055 131 E HA -0.153 4.196 4.350 -0.001 0.000 0.209 131 E C -1.261 175.330 176.600 -0.016 0.000 1.036 131 E CA 1.262 57.645 56.400 -0.028 0.000 0.849 131 E CB -1.759 27.929 29.700 -0.019 0.000 0.767 131 E HN 0.548 nan 8.360 nan 0.000 0.461 135 A N 0.623 123.435 122.820 -0.013 0.000 1.933 135 A HA 0.307 4.627 4.320 -0.001 0.000 0.218 135 A C 2.336 179.933 177.584 0.022 0.000 1.175 135 A CA 2.469 54.524 52.037 0.030 0.000 0.628 135 A CB -0.872 18.179 19.000 0.086 0.000 0.814 135 A HN 1.592 nan 8.150 nan 0.000 0.444 136 A N 0.016 122.819 122.820 -0.028 0.000 1.873 136 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 136 A C 2.110 179.612 177.584 -0.135 0.000 1.186 136 A CA 1.452 53.415 52.037 -0.123 0.000 0.616 136 A CB -0.578 18.352 19.000 -0.117 0.000 0.823 136 A HN 0.480 nan 8.150 nan 0.000 0.442 137 I N -0.201 120.307 120.570 -0.105 0.000 2.226 137 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 137 I C 2.618 178.661 176.117 -0.123 0.000 1.100 137 I CA 1.157 62.390 61.300 -0.112 0.000 1.374 137 I CB -0.588 37.348 38.000 -0.106 0.000 1.057 137 I HN 0.396 nan 8.210 nan 0.000 0.413 138 G N -0.430 108.298 108.800 -0.119 0.000 2.498 138 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 138 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 138 G C 1.434 176.283 174.900 -0.085 0.000 1.119 138 G CA 0.693 45.712 45.100 -0.135 0.000 0.766 138 G HN 0.387 nan 8.290 nan 0.000 0.552 139 S N 0.221 115.881 115.700 -0.067 0.000 2.568 139 S HA 0.155 4.624 4.470 -0.001 0.000 0.232 139 S C 0.407 174.940 174.600 -0.111 0.000 0.975 139 S CA -0.487 57.687 58.200 -0.044 0.000 0.949 139 S CB 0.050 63.265 63.200 0.025 0.000 0.829 139 S HN 0.502 nan 8.310 nan 0.000 0.479 140 N N 1.378 120.008 118.700 -0.116 0.000 2.696 140 N HA -0.137 4.602 4.740 -0.001 0.000 0.256 140 N C -0.064 175.358 175.510 -0.146 0.000 1.031 140 N CA 0.262 53.244 53.050 -0.112 0.000 0.730 140 N CB -1.465 36.976 38.487 -0.077 0.000 0.894 140 N HN 0.414 nan 8.380 nan 0.000 0.544 141 L N 0.018 121.125 121.223 -0.192 0.000 2.629 141 L HA 0.123 4.462 4.340 -0.001 0.000 0.230 141 L C 0.491 177.272 176.870 -0.148 0.000 1.151 141 L CA 0.069 54.776 54.840 -0.222 0.000 0.924 141 L CB -0.785 41.067 42.059 -0.346 0.000 1.137 141 L HN 0.554 nan 8.230 nan 0.000 0.457 142 N N -1.573 117.060 118.700 -0.111 0.000 2.696 142 N HA -0.200 4.539 4.740 -0.001 0.000 0.256 142 N C 0.593 176.056 175.510 -0.077 0.000 1.031 142 N CA 0.739 53.739 53.050 -0.082 0.000 0.730 142 N CB -1.927 36.519 38.487 -0.069 0.000 0.894 142 N HN 0.241 nan 8.380 nan 0.000 0.544 143 V N -3.587 116.279 119.914 -0.081 0.000 2.913 143 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 143 V C 1.688 177.751 176.094 -0.051 0.000 1.098 143 V CA 1.728 63.987 62.300 -0.069 0.000 1.121 143 V CB -0.374 31.406 31.823 -0.072 0.000 0.714 143 V HN 0.561 nan 8.190 nan 0.000 0.487 144 E N 0.509 120.679 120.200 -0.049 0.000 2.481 144 E HA 0.063 4.412 4.350 -0.001 0.000 0.195 144 E C 0.503 177.084 176.600 -0.032 0.000 1.047 144 E CA 0.094 56.471 56.400 -0.039 0.000 0.867 144 E CB 0.125 29.801 29.700 -0.039 0.000 0.858 144 E HN 0.773 nan 8.360 nan 0.000 0.513 145 E N 2.191 122.371 120.200 -0.035 0.000 2.349 145 E HA 0.095 4.444 4.350 -0.001 0.000 0.265 145 E C -2.204 174.382 176.600 -0.024 0.000 1.064 145 E CA -2.001 54.382 56.400 -0.029 0.000 0.886 145 E CB 0.639 30.319 29.700 -0.032 0.000 1.036 145 E HN -0.054 nan 8.360 nan 0.000 0.413 146 P HA 0.035 nan 4.420 nan 0.000 0.225 146 P C -0.947 176.345 177.300 -0.013 0.000 1.813 146 P CA 0.094 63.186 63.100 -0.013 0.000 1.013 146 P CB 0.066 31.760 31.700 -0.010 0.000 1.961 147 S N 1.284 116.974 115.700 -0.017 0.000 2.647 147 S HA 0.573 5.042 4.470 -0.001 0.000 0.300 147 S C 0.363 174.954 174.600 -0.015 0.000 1.129 147 S CA -0.591 57.599 58.200 -0.017 0.000 1.029 147 S CB 0.691 63.877 63.200 -0.025 0.000 1.007 147 S HN 0.276 nan 8.310 nan 0.000 0.484 148 G N 4.028 112.823 108.800 -0.007 0.000 2.255 148 G HA2 0.166 4.125 3.960 -0.001 0.000 0.267 148 G HA3 0.166 4.125 3.960 -0.001 0.000 0.267 148 G C -0.090 174.808 174.900 -0.004 0.000 1.177 148 G CA -0.101 44.999 45.100 -0.001 0.000 1.027 148 G HN 0.816 nan 8.290 nan 0.000 0.437 152 V N 2.971 122.945 119.914 0.100 0.000 2.326 152 V HA 0.489 4.608 4.120 -0.001 0.000 0.281 152 V C -0.677 175.435 176.094 0.031 0.000 1.015 152 V CA -0.281 62.052 62.300 0.054 0.000 0.823 152 V CB 1.599 33.438 31.823 0.026 0.000 1.009 152 V HN 0.943 nan 8.190 nan 0.000 0.436 153 D N 4.915 125.338 120.400 0.039 0.000 2.349 153 D HA 0.542 5.182 4.640 -0.001 0.000 0.232 153 D C -0.599 175.710 176.300 0.014 0.000 1.071 153 D CA -0.185 53.829 54.000 0.023 0.000 0.832 153 D CB 1.100 41.921 40.800 0.035 0.000 1.086 153 D HN 0.457 nan 8.370 nan 0.000 0.504 154 I N 3.791 124.361 120.570 -0.001 0.000 2.382 154 I HA 0.501 4.671 4.170 -0.001 0.000 0.285 154 I C 0.992 177.108 176.117 -0.002 0.000 1.007 154 I CA -0.694 60.608 61.300 0.002 0.000 1.142 154 I CB 1.757 39.755 38.000 -0.004 0.000 1.289 154 I HN 0.416 nan 8.210 nan 0.000 0.453 155 G N 3.299 112.102 108.800 0.005 0.000 2.890 155 G HA2 0.439 4.398 3.960 -0.001 0.000 0.189 155 G HA3 0.439 4.398 3.960 -0.001 0.000 0.189 155 G C 0.902 175.806 174.900 0.006 0.000 1.342 155 G CA 0.085 45.187 45.100 0.003 0.000 1.026 155 G HN 0.610 nan 8.290 nan 0.000 0.579 156 G N -1.080 107.725 108.800 0.008 0.000 2.492 156 G HA2 0.293 4.253 3.960 -0.001 0.000 0.214 156 G HA3 0.293 4.253 3.960 -0.001 0.000 0.214 156 G C 1.301 176.211 174.900 0.016 0.000 1.147 156 G CA 1.412 46.519 45.100 0.012 0.000 0.809 156 G HN 0.940 nan 8.290 nan 0.000 0.533 157 G N -1.265 107.546 108.800 0.018 0.000 2.784 157 G HA2 0.374 4.334 3.960 -0.001 0.000 0.208 157 G HA3 0.374 4.334 3.960 -0.001 0.000 0.208 157 G C 0.304 175.219 174.900 0.025 0.000 1.120 157 G CA 0.603 45.716 45.100 0.022 0.000 0.774 157 G HN 0.300 nan 8.290 nan 0.000 0.528 158 T N -0.133 114.435 114.554 0.024 0.000 2.900 158 T HA 0.550 4.899 4.350 -0.001 0.000 0.303 158 T C -1.201 173.517 174.700 0.030 0.000 1.142 158 T CA -0.251 61.867 62.100 0.030 0.000 1.007 158 T CB 2.260 71.146 68.868 0.030 0.000 1.156 158 T HN -0.125 nan 8.240 nan 0.000 0.490 159 T N 3.334 117.911 114.554 0.040 0.000 2.772 159 T HA 0.431 4.780 4.350 -0.001 0.000 0.288 159 T C -0.740 173.997 174.700 0.061 0.000 0.994 159 T CA -0.718 61.407 62.100 0.041 0.000 0.951 159 T CB 0.692 69.583 68.868 0.039 0.000 0.933 159 T HN 0.376 nan 8.240 nan 0.000 0.447 160 E N 2.616 122.851 120.200 0.059 0.000 2.187 160 E HA 0.496 4.846 4.350 -0.001 0.000 0.268 160 E C -0.924 175.732 176.600 0.092 0.000 0.896 160 E CA -0.680 55.770 56.400 0.082 0.000 0.766 160 E CB 2.540 32.271 29.700 0.051 0.000 1.142 160 E HN 0.273 nan 8.360 nan 0.000 0.408 161 V N 1.452 121.445 119.914 0.131 0.000 2.444 161 V HA 0.730 4.849 4.120 -0.001 0.000 0.294 161 V C -0.345 175.851 176.094 0.170 0.000 1.022 161 V CA -0.693 61.680 62.300 0.122 0.000 0.850 161 V CB 1.435 33.317 31.823 0.098 0.000 0.992 161 V HN 0.775 nan 8.190 nan 0.000 0.426 162 A N 4.215 127.119 122.820 0.140 0.000 2.486 162 A HA 0.867 5.186 4.320 -0.001 0.000 0.300 162 A C -1.143 176.508 177.584 0.111 0.000 1.048 162 A CA -0.578 51.555 52.037 0.160 0.000 0.696 162 A CB 2.106 21.181 19.000 0.125 0.000 1.278 162 A HN 0.609 nan 8.150 nan 0.000 0.405 163 V N 3.536 123.518 119.914 0.113 0.000 2.333 163 V HA 0.337 4.456 4.120 -0.001 0.000 0.274 163 V C -0.131 175.999 176.094 0.060 0.000 1.028 163 V CA -0.035 62.308 62.300 0.072 0.000 0.851 163 V CB 0.679 32.539 31.823 0.062 0.000 1.000 163 V HN 0.695 nan 8.190 nan 0.000 0.456 164 I N 4.000 124.590 120.570 0.032 0.000 2.385 164 I HA 0.610 4.779 4.170 -0.001 0.000 0.294 164 I C 0.220 176.338 176.117 0.001 0.000 0.988 164 I CA 0.140 61.447 61.300 0.012 0.000 1.265 164 I CB 1.830 39.823 38.000 -0.011 0.000 1.388 164 I HN 0.655 nan 8.210 nan 0.000 0.480 165 S N 6.099 121.799 115.700 0.000 0.000 2.563 165 S HA 0.417 4.886 4.470 -0.001 0.000 0.279 165 S C -0.365 174.230 174.600 -0.007 0.000 1.155 165 S CA -0.559 57.638 58.200 -0.005 0.000 0.928 165 S CB 0.714 63.916 63.200 0.004 0.000 1.107 165 S HN 0.631 nan 8.310 nan 0.000 0.462 166 L N 3.403 124.617 121.223 -0.015 0.000 3.660 166 L HA -0.228 4.112 4.340 -0.001 0.000 0.440 166 L C 1.237 178.096 176.870 -0.018 0.000 1.262 166 L CA 0.630 55.460 54.840 -0.015 0.000 0.837 166 L CB -1.794 40.260 42.059 -0.008 0.000 1.689 166 L HN 1.394 nan 8.230 nan 0.000 0.890 167 G N -1.367 107.417 108.800 -0.026 0.000 2.168 167 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.257 167 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.257 167 G C 0.214 175.097 174.900 -0.027 0.000 0.997 167 G CA 0.582 45.662 45.100 -0.032 0.000 0.708 167 G HN 0.631 nan 8.290 nan 0.000 0.520 168 S N -1.313 114.377 115.700 -0.016 0.000 2.671 168 S HA 0.718 5.188 4.470 -0.001 0.000 0.277 168 S C -0.377 174.227 174.600 0.008 0.000 1.165 168 S CA -0.855 57.341 58.200 -0.008 0.000 0.822 168 S CB 1.844 65.046 63.200 0.003 0.000 1.150 168 S HN 0.400 nan 8.310 nan 0.000 0.479 169 I N 2.039 122.620 120.570 0.019 0.000 2.315 169 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 169 I C 0.645 176.833 176.117 0.118 0.000 1.006 169 I CA -0.359 60.977 61.300 0.060 0.000 1.265 169 I CB 1.343 39.362 38.000 0.031 0.000 1.387 169 I HN 0.417 nan 8.210 nan 0.000 0.475 170 V N 3.841 123.825 119.914 0.117 0.000 2.426 170 V HA -0.020 4.099 4.120 -0.001 0.000 0.242 170 V C 0.917 177.100 176.094 0.148 0.000 1.036 170 V CA 1.386 63.752 62.300 0.110 0.000 1.044 170 V CB -0.137 31.724 31.823 0.063 0.000 0.688 170 V HN 0.903 nan 8.190 nan 0.000 0.462 171 T N -1.402 113.250 114.554 0.164 0.000 2.896 171 T HA 0.624 4.974 4.350 -0.001 0.000 0.297 171 T C -1.401 173.435 174.700 0.227 0.000 1.108 171 T CA -0.706 61.456 62.100 0.103 0.000 1.004 171 T CB 2.827 71.698 68.868 0.005 0.000 1.159 171 T HN 0.565 nan 8.240 nan 0.000 0.499 172 W N -0.333 120.973 121.300 0.009 0.000 3.057 172 W HA 0.719 5.377 4.660 -0.003 0.000 0.328 172 W C -1.912 174.613 176.519 0.011 0.000 1.232 172 W CA -0.809 56.543 57.345 0.011 0.000 1.187 172 W CB 0.703 30.170 29.460 0.012 0.000 1.417 172 W HN 0.697 nan 8.180 nan 0.000 0.569 173 E N 1.138 121.514 120.200 0.293 0.000 2.331 173 E HA 0.462 4.811 4.350 -0.001 0.000 0.275 173 E C -1.562 175.257 176.600 0.366 0.000 0.895 173 E CA -0.668 55.834 56.400 0.170 0.000 0.753 173 E CB 2.605 32.333 29.700 0.046 0.000 1.216 173 E HN 0.365 nan 8.360 nan 0.000 0.434 174 S N 2.915 118.828 115.700 0.356 0.000 2.776 174 S HA 0.614 5.084 4.470 -0.001 0.000 0.284 174 S C -0.746 173.955 174.600 0.169 0.000 1.160 174 S CA -0.709 57.653 58.200 0.271 0.000 1.051 174 S CB -0.031 63.357 63.200 0.314 0.000 1.037 174 S HN 0.468 nan 8.310 nan 0.000 0.485 175 I N 1.793 122.429 120.570 0.110 0.000 2.646 175 I HA 0.649 4.819 4.170 -0.001 0.000 0.299 175 I C 0.260 176.414 176.117 0.062 0.000 1.036 175 I CA -1.171 60.175 61.300 0.077 0.000 1.074 175 I CB 1.856 39.891 38.000 0.058 0.000 1.258 175 I HN 0.471 nan 8.210 nan 0.000 0.430 176 R N 4.839 125.371 120.500 0.053 0.000 3.192 176 R HA 0.465 4.805 4.340 -0.001 0.000 0.264 176 R C -0.738 175.584 176.300 0.036 0.000 1.464 176 R CA 0.037 56.163 56.100 0.043 0.000 1.309 176 R CB -0.494 29.831 30.300 0.042 0.000 1.283 176 R HN 0.602 nan 8.270 nan 0.000 0.584 177 I N 0.632 121.224 120.570 0.035 0.000 2.411 177 I HA 0.437 4.606 4.170 -0.001 0.000 0.284 177 I C 0.016 176.149 176.117 0.027 0.000 1.012 177 I CA -0.416 60.902 61.300 0.030 0.000 1.119 177 I CB 1.649 39.666 38.000 0.029 0.000 1.261 177 I HN 0.159 nan 8.210 nan 0.000 0.448 178 A N 4.330 127.165 122.820 0.024 0.000 5.168 178 A HA 0.693 5.012 4.320 -0.001 0.000 0.202 178 A C 1.185 178.779 177.584 0.016 0.000 0.857 178 A CA 0.264 52.313 52.037 0.019 0.000 0.757 178 A CB -0.557 18.454 19.000 0.020 0.000 1.957 178 A HN 0.610 nan 8.150 nan 0.000 0.959 179 G N 0.109 108.917 108.800 0.013 0.000 2.513 179 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 179 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 179 G C 0.743 175.652 174.900 0.015 0.000 1.160 179 G CA 1.961 47.068 45.100 0.012 0.000 0.767 179 G HN 0.598 nan 8.290 nan 0.000 0.571 180 D N 0.831 121.241 120.400 0.018 0.000 2.149 180 D HA 0.012 4.652 4.640 -0.001 0.000 0.198 180 D C 1.527 177.840 176.300 0.022 0.000 0.990 180 D CA 0.765 54.777 54.000 0.020 0.000 0.839 180 D CB -0.105 40.708 40.800 0.022 0.000 0.948 180 D HN 0.338 nan 8.370 nan 0.000 0.460 184 E N 1.666 121.887 120.200 0.034 0.000 2.118 184 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 184 E C 1.975 178.607 176.600 0.052 0.000 0.992 184 E CA 1.375 57.799 56.400 0.040 0.000 0.804 184 E CB 0.015 29.735 29.700 0.034 0.000 0.741 184 E HN 0.273 nan 8.360 nan 0.000 0.458 185 A N 1.088 123.939 122.820 0.051 0.000 1.933 185 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 185 A C 2.157 179.802 177.584 0.101 0.000 1.175 185 A CA 1.101 53.177 52.037 0.066 0.000 0.628 185 A CB -0.497 18.529 19.000 0.044 0.000 0.814 185 A HN 0.146 nan 8.150 nan 0.000 0.444 186 I N -0.817 119.804 120.570 0.084 0.000 2.286 186 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 186 I C 2.326 178.534 176.117 0.151 0.000 1.104 186 I CA 0.771 62.141 61.300 0.117 0.000 1.397 186 I CB -0.281 37.759 38.000 0.066 0.000 1.072 186 I HN 0.138 nan 8.210 nan 0.000 0.417 187 V N 0.632 120.604 119.914 0.098 0.000 2.255 187 V HA -0.360 3.759 4.120 -0.001 0.000 0.247 187 V C 2.507 178.654 176.094 0.089 0.000 1.051 187 V CA 2.204 64.552 62.300 0.081 0.000 1.018 187 V CB -0.739 31.116 31.823 0.053 0.000 0.641 187 V HN 0.522 nan 8.190 nan 0.000 0.445 188 Q N -1.171 118.683 119.800 0.090 0.000 2.084 188 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 188 Q C 2.260 178.314 176.000 0.089 0.000 0.978 188 Q CA 2.336 58.185 55.803 0.076 0.000 0.844 188 Q CB -0.286 28.495 28.738 0.072 0.000 0.898 188 Q HN 0.776 nan 8.270 nan 0.000 0.426 189 Y N 0.349 120.673 120.300 0.041 0.000 2.145 189 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 189 Y C 1.977 177.932 175.900 0.092 0.000 1.145 189 Y CA 1.730 59.861 58.100 0.051 0.000 1.148 189 Y CB -0.344 38.148 38.460 0.055 0.000 0.981 189 Y HN -0.054 nan 8.280 nan 0.000 0.507 190 V N 1.238 121.221 119.914 0.115 0.000 2.407 190 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 190 V C 2.559 178.678 176.094 0.040 0.000 1.055 190 V CA 2.267 64.636 62.300 0.115 0.000 1.049 190 V CB -0.791 31.125 31.823 0.155 0.000 0.662 190 V HN 0.384 nan 8.190 nan 0.000 0.455 191 R N 0.186 120.694 120.500 0.013 0.000 2.066 191 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 191 R C 2.300 178.569 176.300 -0.051 0.000 1.131 191 R CA 1.949 58.048 56.100 -0.002 0.000 0.955 191 R CB -0.166 30.138 30.300 0.007 0.000 0.851 191 R HN 0.621 nan 8.270 nan 0.000 0.432 192 E N -0.891 119.249 120.200 -0.099 0.000 2.107 192 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 192 E C 1.800 178.265 176.600 -0.226 0.000 0.982 192 E CA 1.693 58.013 56.400 -0.133 0.000 0.809 192 E CB 0.109 29.741 29.700 -0.112 0.000 0.756 192 E HN 0.397 nan 8.360 nan 0.000 0.459 193 T N -0.212 114.105 114.554 -0.395 0.000 2.852 193 T HA -0.061 4.289 4.350 -0.001 0.000 0.256 193 T C 1.151 175.520 174.700 -0.551 0.000 1.038 193 T CA 0.953 62.703 62.100 -0.583 0.000 1.141 193 T CB -0.149 68.095 68.868 -1.039 0.000 0.869 193 T HN 0.198 nan 8.240 nan 0.000 0.439 194 Y N 0.488 120.679 120.300 -0.181 0.000 2.444 194 Y HA 0.414 4.963 4.550 -0.001 0.000 0.249 194 Y C 0.867 176.726 175.900 -0.068 0.000 1.134 194 Y CA -0.684 57.358 58.100 -0.098 0.000 1.261 194 Y CB 0.134 38.552 38.460 -0.070 0.000 1.143 194 Y HN -0.011 nan 8.280 nan 0.000 0.523 195 R N -0.490 120.035 120.500 0.041 0.000 3.656 195 R HA -0.124 4.216 4.340 -0.001 0.000 0.297 195 R C -1.153 175.171 176.300 0.040 0.000 1.166 195 R CA 0.384 56.497 56.100 0.021 0.000 0.799 195 R CB -2.395 27.911 30.300 0.010 0.000 1.285 195 R HN 0.027 nan 8.270 nan 0.000 0.477 196 V N 0.452 120.401 119.914 0.059 0.000 2.555 196 V HA 0.712 4.832 4.120 -0.001 0.000 0.302 196 V C 0.392 176.503 176.094 0.029 0.000 1.038 196 V CA -0.403 61.921 62.300 0.039 0.000 0.887 196 V CB 1.903 33.745 31.823 0.032 0.000 0.991 196 V HN 0.292 nan 8.190 nan 0.000 0.434 197 A N 6.635 129.466 122.820 0.018 0.000 2.252 197 A HA 0.834 5.154 4.320 -0.001 0.000 0.309 197 A C -0.385 177.208 177.584 0.014 0.000 1.285 197 A CA -0.375 51.672 52.037 0.017 0.000 0.900 197 A CB 0.089 19.096 19.000 0.012 0.000 1.157 197 A HN 0.906 nan 8.150 nan 0.000 0.536 198 I N 0.092 120.673 120.570 0.019 0.000 2.957 198 I HA 0.906 5.076 4.170 -0.001 0.000 0.310 198 I C 0.482 176.610 176.117 0.018 0.000 1.063 198 I CA -1.100 60.210 61.300 0.016 0.000 1.033 198 I CB 2.024 40.035 38.000 0.018 0.000 1.230 198 I HN 0.525 nan 8.210 nan 0.000 0.447 199 G N 1.280 110.088 108.800 0.014 0.000 2.528 199 G HA2 0.199 4.159 3.960 -0.001 0.000 0.289 199 G HA3 0.199 4.159 3.960 -0.001 0.000 0.289 199 G C 0.317 175.227 174.900 0.017 0.000 1.192 199 G CA -0.313 44.795 45.100 0.014 0.000 0.921 199 G HN 0.955 nan 8.290 nan 0.000 0.512 200 E N -0.234 119.976 120.200 0.017 0.000 2.077 200 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 200 E C 2.338 178.948 176.600 0.016 0.000 0.989 200 E CA 0.837 57.248 56.400 0.018 0.000 0.800 200 E CB -0.028 29.682 29.700 0.017 0.000 0.746 200 E HN 0.511 nan 8.360 nan 0.000 0.452 201 R N -0.353 120.155 120.500 0.013 0.000 2.092 201 R HA -0.059 4.280 4.340 -0.001 0.000 0.231 201 R C 2.365 178.671 176.300 0.010 0.000 1.119 201 R CA 1.605 57.712 56.100 0.011 0.000 0.970 201 R CB -0.259 30.046 30.300 0.009 0.000 0.864 201 R HN 0.201 nan 8.270 nan 0.000 0.440 202 T N 0.749 115.309 114.554 0.010 0.000 2.821 202 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 202 T C 1.839 176.547 174.700 0.013 0.000 1.046 202 T CA 1.282 63.387 62.100 0.009 0.000 1.139 202 T CB -0.086 68.786 68.868 0.007 0.000 0.871 202 T HN 0.348 nan 8.240 nan 0.000 0.454 203 A N 1.237 124.069 122.820 0.020 0.000 1.933 203 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 203 A C 2.187 179.782 177.584 0.019 0.000 1.175 203 A CA 1.702 53.755 52.037 0.026 0.000 0.628 203 A CB -0.506 18.515 19.000 0.034 0.000 0.814 203 A HN 0.578 nan 8.150 nan 0.000 0.444 204 E N -0.327 119.882 120.200 0.015 0.000 2.106 204 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 204 E C 2.268 178.872 176.600 0.008 0.000 0.984 204 E CA 1.074 57.481 56.400 0.011 0.000 0.806 204 E CB -0.137 29.569 29.700 0.011 0.000 0.750 204 E HN 0.616 nan 8.360 nan 0.000 0.458 205 R N 0.220 120.724 120.500 0.007 0.000 2.073 205 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 205 R C 2.274 178.576 176.300 0.003 0.000 1.134 205 R CA 1.520 57.623 56.100 0.004 0.000 0.952 205 R CB -0.224 30.078 30.300 0.003 0.000 0.850 205 R HN 0.074 nan 8.270 nan 0.000 0.433 206 V N 1.673 121.590 119.914 0.005 0.000 2.287 206 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 206 V C 2.502 178.596 176.094 0.000 0.000 1.053 206 V CA 2.251 64.553 62.300 0.003 0.000 1.027 206 V CB -0.603 31.227 31.823 0.011 0.000 0.646 206 V HN 0.442 nan 8.190 nan 0.000 0.447 207 K N -0.127 120.274 120.400 0.002 0.000 2.063 207 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 207 K C 2.068 178.667 176.600 -0.002 0.000 1.048 207 K CA 1.936 58.222 56.287 -0.001 0.000 0.928 207 K CB -0.243 32.259 32.500 0.003 0.000 0.713 207 K HN 0.442 nan 8.250 nan 0.000 0.442 208 I N 0.785 121.354 120.570 -0.001 0.000 2.286 208 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 208 I C 2.080 178.195 176.117 -0.003 0.000 1.104 208 I CA 1.292 62.590 61.300 -0.002 0.000 1.397 208 I CB -0.132 37.867 38.000 -0.001 0.000 1.072 208 I HN 0.256 nan 8.210 nan 0.000 0.417 209 E N 0.819 121.018 120.200 -0.002 0.000 2.072 209 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 209 E C 1.708 178.307 176.600 -0.003 0.000 0.982 209 E CA 1.398 57.796 56.400 -0.002 0.000 0.803 209 E CB 0.151 29.849 29.700 -0.002 0.000 0.755 209 E HN 0.628 nan 8.360 nan 0.000 0.453 210 I N -3.599 116.968 120.570 -0.005 0.000 4.310 210 I HA 0.360 4.529 4.170 -0.001 0.000 0.328 210 I C 0.689 176.800 176.117 -0.010 0.000 1.406 210 I CA -0.580 60.716 61.300 -0.006 0.000 1.174 210 I CB 0.743 38.739 38.000 -0.008 0.000 1.279 210 I HN -0.190 nan 8.210 nan 0.000 0.471 211 G N 3.605 112.399 108.800 -0.010 0.000 2.313 211 G HA2 0.310 4.270 3.960 -0.001 0.000 0.250 211 G HA3 0.310 4.270 3.960 -0.001 0.000 0.250 211 G C -0.469 174.429 174.900 -0.004 0.000 1.281 211 G CA -0.049 45.044 45.100 -0.012 0.000 0.917 211 G HN 0.689 nan 8.290 nan 0.000 0.501 212 N N -0.204 118.493 118.700 -0.004 0.000 2.591 212 N HA 0.286 5.026 4.740 -0.001 0.000 0.263 212 N C -0.325 175.197 175.510 0.020 0.000 1.308 212 N CA -0.438 52.622 53.050 0.016 0.000 0.837 212 N CB 1.807 40.309 38.487 0.023 0.000 1.548 212 N HN 0.722 nan 8.380 nan 0.000 0.493 213 V N -3.445 116.504 119.914 0.058 0.000 3.276 213 V HA 0.545 4.664 4.120 -0.001 0.000 0.319 213 V C -0.716 175.463 176.094 0.141 0.000 1.476 213 V CA -0.226 62.114 62.300 0.066 0.000 1.097 213 V CB -0.668 31.191 31.823 0.060 0.000 0.988 213 V HN 0.476 nan 8.190 nan 0.000 0.473 214 F N 3.226 123.163 119.950 -0.021 0.000 2.547 214 F HA 0.868 5.398 4.527 0.005 0.000 0.316 214 F C -2.764 173.027 175.800 -0.016 0.000 1.121 214 F CA -2.469 55.520 58.000 -0.017 0.000 0.911 214 F CB 2.905 41.896 39.000 -0.015 0.000 1.179 214 F HN -0.084 nan 8.300 nan 0.000 0.443 215 P HA 0.265 nan 4.420 nan 0.000 0.271 215 P C -1.266 175.935 177.300 -0.166 0.000 1.216 215 P CA 0.106 63.019 63.100 -0.311 0.000 0.771 215 P CB 1.376 32.859 31.700 -0.362 0.000 0.864 216 S N 1.102 116.778 115.700 -0.041 0.000 2.578 216 S HA 0.228 4.698 4.470 -0.001 0.000 0.272 216 S C 0.740 175.345 174.600 0.008 0.000 1.145 216 S CA -0.867 57.345 58.200 0.021 0.000 0.835 216 S CB 1.686 64.944 63.200 0.097 0.000 1.104 216 S HN 0.354 nan 8.310 nan 0.000 0.458 217 K N 0.855 121.263 120.400 0.013 0.000 2.032 217 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 217 K C 1.944 178.550 176.600 0.011 0.000 1.048 217 K CA 1.971 58.262 56.287 0.008 0.000 0.927 217 K CB -0.388 32.118 32.500 0.010 0.000 0.712 217 K HN 0.774 nan 8.250 nan 0.000 0.441 218 E N 0.197 120.408 120.200 0.019 0.000 2.058 218 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 218 E C 1.665 178.275 176.600 0.016 0.000 0.997 218 E CA 1.435 57.845 56.400 0.017 0.000 0.801 218 E CB 0.041 29.755 29.700 0.022 0.000 0.746 218 E HN 0.302 nan 8.360 nan 0.000 0.450 219 N N 1.013 119.726 118.700 0.021 0.000 2.188 219 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 219 N C 1.295 176.807 175.510 0.002 0.000 1.018 219 N CA 1.291 54.350 53.050 0.016 0.000 0.858 219 N CB -0.359 38.145 38.487 0.027 0.000 0.989 219 N HN 0.223 nan 8.380 nan 0.000 0.426 220 D N 0.866 121.265 120.400 -0.002 0.000 2.218 220 D HA -0.091 4.549 4.640 -0.001 0.000 0.204 220 D C 1.382 177.682 176.300 -0.000 0.000 0.976 220 D CA 0.783 54.779 54.000 -0.007 0.000 0.853 220 D CB -0.092 40.702 40.800 -0.011 0.000 0.939 220 D HN 0.453 nan 8.370 nan 0.000 0.481 221 E N -0.256 119.946 120.200 0.003 0.000 2.371 221 E HA 0.047 4.397 4.350 -0.001 0.000 0.194 221 E C 0.453 177.056 176.600 0.005 0.000 1.012 221 E CA -0.181 56.222 56.400 0.005 0.000 0.860 221 E CB 0.290 29.994 29.700 0.006 0.000 0.811 221 E HN 0.258 nan 8.360 nan 0.000 0.502 222 L N 2.364 123.589 121.223 0.003 0.000 2.514 222 L HA -0.028 4.312 4.340 -0.001 0.000 0.280 222 L C 0.371 177.242 176.870 0.002 0.000 1.223 222 L CA 0.717 55.558 54.840 0.002 0.000 0.864 222 L CB 0.100 42.159 42.059 0.001 0.000 1.118 222 L HN 0.153 nan 8.230 nan 0.000 0.494 223 E N 1.169 121.370 120.200 0.001 0.000 2.390 223 E HA 0.717 5.067 4.350 -0.001 0.000 0.280 223 E C -1.077 175.521 176.600 -0.003 0.000 0.992 223 E CA -0.953 55.447 56.400 0.000 0.000 0.790 223 E CB 2.348 32.050 29.700 0.003 0.000 1.248 223 E HN 0.365 nan 8.360 nan 0.000 0.447 224 T N 0.157 114.707 114.554 -0.007 0.000 2.786 224 T HA 0.473 4.822 4.350 -0.001 0.000 0.316 224 T C -1.344 173.344 174.700 -0.020 0.000 1.503 224 T CA -0.055 62.039 62.100 -0.011 0.000 1.019 224 T CB 1.698 70.561 68.868 -0.008 0.000 1.415 224 T HN 0.788 nan 8.240 nan 0.000 0.496 225 T N -0.443 114.097 114.554 -0.024 0.000 2.952 225 T HA 0.836 5.186 4.350 -0.001 0.000 0.286 225 T C -0.060 174.617 174.700 -0.038 0.000 1.024 225 T CA -0.426 61.651 62.100 -0.039 0.000 1.029 225 T CB 1.199 70.045 68.868 -0.036 0.000 1.094 225 T HN 1.161 nan 8.240 nan 0.000 0.515 226 V N -1.549 118.332 119.914 -0.055 0.000 2.925 226 V HA 0.883 5.002 4.120 -0.001 0.000 0.311 226 V C -0.686 175.379 176.094 -0.049 0.000 1.104 226 V CA -0.817 61.457 62.300 -0.043 0.000 0.954 226 V CB 1.786 33.585 31.823 -0.041 0.000 1.022 226 V HN 1.062 nan 8.190 nan 0.000 0.427 227 S N 1.540 117.221 115.700 -0.030 0.000 2.526 227 S HA 1.018 5.488 4.470 -0.001 0.000 0.293 227 S C 0.221 174.811 174.600 -0.017 0.000 1.092 227 S CA 0.093 58.277 58.200 -0.027 0.000 0.980 227 S CB 1.648 64.836 63.200 -0.019 0.000 1.048 227 S HN 1.698 nan 8.310 nan 0.000 0.483 228 G N 1.338 110.129 108.800 -0.016 0.000 2.529 228 G HA2 0.493 4.453 3.960 -0.001 0.000 0.238 228 G HA3 0.493 4.453 3.960 -0.001 0.000 0.238 228 G C -1.991 172.906 174.900 -0.005 0.000 1.207 228 G CA -0.473 44.623 45.100 -0.007 0.000 0.928 228 G HN 0.527 nan 8.290 nan 0.000 0.495 229 I N 1.748 122.318 120.570 0.000 0.000 2.406 229 I HA 0.307 4.477 4.170 -0.001 0.000 0.290 229 I C -1.000 175.120 176.117 0.006 0.000 0.999 229 I CA -0.628 60.673 61.300 0.002 0.000 1.124 229 I CB 1.571 39.572 38.000 0.003 0.000 1.289 229 I HN 0.442 nan 8.210 nan 0.000 0.441 230 D N 6.777 127.181 120.400 0.007 0.000 2.338 230 D HA 0.106 4.745 4.640 -0.001 0.000 0.255 230 D C 1.108 177.415 176.300 0.011 0.000 1.237 230 D CA -0.049 53.959 54.000 0.013 0.000 0.883 230 D CB 0.999 41.807 40.800 0.014 0.000 1.087 230 D HN 0.426 nan 8.370 nan 0.000 0.485 231 L N 2.972 124.202 121.223 0.011 0.000 2.275 231 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 231 L C 2.315 179.188 176.870 0.005 0.000 1.119 231 L CA 0.907 55.751 54.840 0.007 0.000 0.790 231 L CB -0.295 41.768 42.059 0.006 0.000 0.919 231 L HN 0.385 nan 8.230 nan 0.000 0.443 232 S N -2.387 113.317 115.700 0.006 0.000 2.528 232 S HA -0.044 4.425 4.470 -0.001 0.000 0.219 232 S C 1.616 176.218 174.600 0.004 0.000 0.985 232 S CA 0.665 58.867 58.200 0.004 0.000 0.914 232 S CB -0.139 63.063 63.200 0.003 0.000 0.776 232 S HN 0.518 nan 8.310 nan 0.000 0.526 233 T N -4.128 110.429 114.554 0.006 0.000 2.969 233 T HA 0.517 4.866 4.350 -0.001 0.000 0.258 233 T C 1.532 176.235 174.700 0.004 0.000 0.962 233 T CA 0.621 62.724 62.100 0.005 0.000 0.903 233 T CB -0.010 68.862 68.868 0.007 0.000 1.177 233 T HN 1.142 nan 8.240 nan 0.000 0.511 234 G N 1.682 110.484 108.800 0.004 0.000 2.143 234 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 234 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 234 G C -0.154 174.748 174.900 0.003 0.000 0.991 234 G CA 0.431 45.533 45.100 0.003 0.000 0.689 234 G HN 0.667 nan 8.290 nan 0.000 0.522 235 L N 1.094 122.319 121.223 0.003 0.000 2.331 235 L HA 0.543 4.883 4.340 -0.001 0.000 0.275 235 L C -1.733 175.137 176.870 0.001 0.000 1.022 235 L CA -2.610 52.232 54.840 0.002 0.000 0.812 235 L CB 1.812 43.873 42.059 0.003 0.000 1.257 235 L HN -0.132 nan 8.230 nan 0.000 0.435 236 P HA 0.163 nan 4.420 nan 0.000 0.269 236 P C -1.170 176.127 177.300 -0.005 0.000 1.209 236 P CA -0.253 62.845 63.100 -0.003 0.000 0.776 236 P CB 1.061 32.758 31.700 -0.004 0.000 0.876 237 R N 1.029 121.523 120.500 -0.010 0.000 2.604 237 R HA 0.452 4.791 4.340 -0.001 0.000 0.270 237 R C -1.294 174.988 176.300 -0.030 0.000 1.052 237 R CA -0.814 55.276 56.100 -0.017 0.000 0.902 237 R CB 1.987 32.280 30.300 -0.012 0.000 1.233 237 R HN 0.382 nan 8.270 nan 0.000 0.455 238 K N 4.534 124.911 120.400 -0.038 0.000 2.324 238 K HA 0.533 4.853 4.320 -0.001 0.000 0.253 238 K C -1.551 175.003 176.600 -0.076 0.000 0.932 238 K CA -0.742 55.514 56.287 -0.051 0.000 0.799 238 K CB 1.164 33.642 32.500 -0.035 0.000 1.154 238 K HN 0.444 nan 8.250 nan 0.000 0.425 239 L N -0.578 120.574 121.223 -0.118 0.000 2.491 239 L HA 0.638 4.978 4.340 -0.001 0.000 0.254 239 L C -1.021 175.749 176.870 -0.167 0.000 1.048 239 L CA -0.682 54.054 54.840 -0.173 0.000 0.855 239 L CB 1.916 43.777 42.059 -0.331 0.000 1.466 239 L HN 0.405 nan 8.230 nan 0.000 0.409 240 T N 1.775 116.238 114.554 -0.151 0.000 2.824 240 T HA 0.761 5.110 4.350 -0.001 0.000 0.280 240 T C -0.342 174.310 174.700 -0.081 0.000 0.995 240 T CA -0.343 61.703 62.100 -0.090 0.000 1.009 240 T CB 1.136 69.982 68.868 -0.037 0.000 0.955 240 T HN 0.520 nan 8.240 nan 0.000 0.452 241 L N 2.575 123.777 121.223 -0.034 0.000 2.334 241 L HA 0.622 4.961 4.340 -0.001 0.000 0.273 241 L C 0.176 177.063 176.870 0.028 0.000 1.013 241 L CA -1.018 53.839 54.840 0.028 0.000 0.816 241 L CB 1.721 43.803 42.059 0.039 0.000 1.278 241 L HN 0.384 nan 8.230 nan 0.000 0.431 242 K N 0.300 120.726 120.400 0.043 0.000 2.328 242 K HA 0.352 4.671 4.320 -0.001 0.000 0.246 242 K C 0.817 177.414 176.600 -0.005 0.000 0.955 242 K CA -0.502 55.797 56.287 0.020 0.000 0.817 242 K CB 2.086 34.604 32.500 0.030 0.000 1.208 242 K HN 0.744 nan 8.250 nan 0.000 0.432 243 G N 1.296 110.090 108.800 -0.011 0.000 2.545 243 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.222 243 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.222 243 G C 1.279 176.154 174.900 -0.042 0.000 1.126 243 G CA 1.516 46.602 45.100 -0.024 0.000 0.754 243 G HN 0.759 nan 8.290 nan 0.000 0.583 244 G N 0.379 109.159 108.800 -0.035 0.000 2.418 244 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 244 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 244 G C 1.615 176.466 174.900 -0.083 0.000 1.158 244 G CA 1.124 46.195 45.100 -0.047 0.000 0.771 244 G HN 0.541 nan 8.290 nan 0.000 0.545 245 E N -0.135 120.013 120.200 -0.087 0.000 2.051 245 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 245 E C 2.753 179.090 176.600 -0.438 0.000 0.991 245 E CA 1.142 57.414 56.400 -0.214 0.000 0.799 245 E CB -0.176 29.472 29.700 -0.085 0.000 0.748 245 E HN 0.297 nan 8.360 nan 0.000 0.449 246 V N 1.169 120.917 119.914 -0.277 0.000 2.407 246 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 246 V C 2.423 178.407 176.094 -0.184 0.000 1.055 246 V CA 1.916 64.069 62.300 -0.244 0.000 1.049 246 V CB -0.512 31.241 31.823 -0.117 0.000 0.662 246 V HN 0.206 nan 8.190 nan 0.000 0.455 247 R N 0.204 120.625 120.500 -0.130 0.000 2.091 247 R HA -0.233 4.107 4.340 -0.001 0.000 0.238 247 R C 2.379 178.619 176.300 -0.100 0.000 1.136 247 R CA 2.128 58.175 56.100 -0.088 0.000 0.959 247 R CB -0.282 29.978 30.300 -0.067 0.000 0.856 247 R HN 0.669 nan 8.270 nan 0.000 0.437 248 E N -0.295 119.822 120.200 -0.137 0.000 2.106 248 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 248 E C 1.747 178.279 176.600 -0.113 0.000 0.984 248 E CA 1.065 57.400 56.400 -0.109 0.000 0.806 248 E CB -0.097 29.544 29.700 -0.098 0.000 0.750 248 E HN 0.493 nan 8.360 nan 0.000 0.458 249 A N 0.921 123.603 122.820 -0.230 0.000 1.933 249 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 249 A C 2.023 179.579 177.584 -0.047 0.000 1.175 249 A CA 0.991 52.940 52.037 -0.147 0.000 0.628 249 A CB -0.413 18.419 19.000 -0.280 0.000 0.814 249 A HN 0.314 nan 8.150 nan 0.000 0.444 250 L N -1.143 120.044 121.223 -0.060 0.000 2.612 250 L HA 0.097 4.436 4.340 -0.001 0.000 0.230 250 L C 2.252 179.115 176.870 -0.011 0.000 1.140 250 L CA -0.044 54.782 54.840 -0.024 0.000 0.896 250 L CB -0.229 41.815 42.059 -0.025 0.000 1.065 250 L HN 0.262 nan 8.230 nan 0.000 0.447 251 R N 1.359 121.849 120.500 -0.015 0.000 2.080 251 R HA -0.178 4.161 4.340 -0.001 0.000 0.236 251 R C 2.552 178.855 176.300 0.006 0.000 1.137 251 R CA 2.260 58.357 56.100 -0.006 0.000 0.943 251 R CB -0.685 29.609 30.300 -0.010 0.000 0.846 251 R HN 0.443 nan 8.270 nan 0.000 0.431 252 S N -0.885 114.821 115.700 0.011 0.000 2.382 252 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 252 S C 2.114 176.723 174.600 0.016 0.000 1.027 252 S CA 1.290 59.498 58.200 0.015 0.000 0.991 252 S CB -0.707 62.505 63.200 0.019 0.000 0.823 252 S HN 0.103 nan 8.310 nan 0.000 0.469 253 V N 1.787 121.710 119.914 0.016 0.000 2.295 253 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 253 V C 2.705 178.809 176.094 0.017 0.000 1.049 253 V CA 1.711 64.021 62.300 0.017 0.000 1.024 253 V CB -0.766 31.066 31.823 0.016 0.000 0.648 253 V HN 0.473 nan 8.190 nan 0.000 0.447 254 V N -0.366 119.557 119.914 0.015 0.000 2.343 254 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 254 V C 2.424 178.530 176.094 0.020 0.000 1.051 254 V CA 1.826 64.138 62.300 0.019 0.000 1.036 254 V CB -0.510 31.325 31.823 0.021 0.000 0.654 254 V HN 0.405 nan 8.190 nan 0.000 0.451 255 V N 0.360 120.285 119.914 0.018 0.000 2.332 255 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 255 V C 2.721 178.826 176.094 0.017 0.000 1.055 255 V CA 2.118 64.428 62.300 0.017 0.000 1.038 255 V CB -1.118 30.714 31.823 0.014 0.000 0.651 255 V HN 0.574 nan 8.190 nan 0.000 0.450 256 A N -0.187 122.643 122.820 0.018 0.000 1.902 256 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 256 A C 2.175 179.772 177.584 0.021 0.000 1.181 256 A CA 1.993 54.041 52.037 0.019 0.000 0.623 256 A CB -0.528 18.484 19.000 0.021 0.000 0.818 256 A HN 0.514 nan 8.150 nan 0.000 0.443 257 I N -0.576 120.008 120.570 0.022 0.000 2.179 257 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 257 I C 2.375 178.505 176.117 0.023 0.000 1.088 257 I CA 1.201 62.515 61.300 0.023 0.000 1.357 257 I CB -0.408 37.605 38.000 0.020 0.000 1.051 257 I HN 0.153 nan 8.210 nan 0.000 0.409 258 V N 0.850 120.777 119.914 0.022 0.000 2.287 258 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 258 V C 2.517 178.622 176.094 0.018 0.000 1.053 258 V CA 2.289 64.602 62.300 0.021 0.000 1.027 258 V CB -0.689 31.148 31.823 0.025 0.000 0.646 258 V HN 0.516 nan 8.190 nan 0.000 0.447 259 E N 0.067 120.277 120.200 0.016 0.000 2.085 259 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 259 E C 2.309 178.916 176.600 0.011 0.000 0.994 259 E CA 1.710 58.117 56.400 0.012 0.000 0.801 259 E CB -0.150 29.556 29.700 0.010 0.000 0.743 259 E HN 0.582 nan 8.360 nan 0.000 0.453 260 S N -0.201 115.509 115.700 0.017 0.000 2.382 260 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 260 S C 1.955 176.567 174.600 0.020 0.000 1.027 260 S CA 1.090 59.302 58.200 0.020 0.000 0.991 260 S CB -0.073 63.148 63.200 0.035 0.000 0.823 260 S HN 0.169 nan 8.310 nan 0.000 0.469 261 V N 1.757 121.685 119.914 0.023 0.000 2.307 261 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 261 V C 2.434 178.536 176.094 0.014 0.000 1.045 261 V CA 1.586 63.900 62.300 0.023 0.000 1.024 261 V CB -0.552 31.285 31.823 0.023 0.000 0.651 261 V HN 0.375 nan 8.190 nan 0.000 0.449 262 R N -0.236 120.270 120.500 0.010 0.000 2.091 262 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 262 R C 2.396 178.694 176.300 -0.003 0.000 1.136 262 R CA 1.967 58.070 56.100 0.005 0.000 0.959 262 R CB -0.735 29.567 30.300 0.005 0.000 0.856 262 R HN 0.492 nan 8.270 nan 0.000 0.437 263 T N 0.138 114.687 114.554 -0.008 0.000 2.788 263 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 263 T C 1.797 176.478 174.700 -0.032 0.000 1.044 263 T CA 1.796 63.883 62.100 -0.023 0.000 1.139 263 T CB -0.212 68.638 68.868 -0.030 0.000 0.867 263 T HN 0.335 nan 8.240 nan 0.000 0.454 264 T N 2.377 116.919 114.554 -0.021 0.000 2.777 264 T HA 0.080 4.429 4.350 -0.001 0.000 0.266 264 T C 2.003 176.696 174.700 -0.012 0.000 1.040 264 T CA 0.764 62.851 62.100 -0.021 0.000 1.141 264 T CB -0.431 68.445 68.868 0.014 0.000 0.868 264 T HN 0.232 nan 8.240 nan 0.000 0.444 265 L N 0.762 121.984 121.223 -0.001 0.000 2.042 265 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 265 L C 2.835 179.701 176.870 -0.007 0.000 1.076 265 L CA 1.448 56.289 54.840 0.001 0.000 0.749 265 L CB -0.487 41.575 42.059 0.005 0.000 0.893 265 L HN 0.336 nan 8.230 nan 0.000 0.432 266 E N 0.988 121.180 120.200 -0.013 0.000 2.085 266 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 266 E C 1.755 178.341 176.600 -0.023 0.000 0.994 266 E CA 1.575 57.964 56.400 -0.017 0.000 0.801 266 E CB 0.115 29.803 29.700 -0.020 0.000 0.743 266 E HN 0.527 nan 8.360 nan 0.000 0.453 267 K N -0.242 120.137 120.400 -0.034 0.000 2.417 267 K HA 0.123 4.442 4.320 -0.001 0.000 0.196 267 K C -0.019 176.562 176.600 -0.032 0.000 1.023 267 K CA 0.074 56.336 56.287 -0.042 0.000 1.122 267 K CB 0.559 33.017 32.500 -0.070 0.000 0.850 267 K HN -0.180 nan 8.250 nan 0.000 0.521 268 T N 3.929 118.472 114.554 -0.019 0.000 2.869 268 T HA 0.204 4.554 4.350 -0.001 0.000 0.295 268 T C -2.507 172.190 174.700 -0.004 0.000 0.987 268 T CA -1.284 60.812 62.100 -0.006 0.000 1.109 268 T CB 1.196 70.066 68.868 0.004 0.000 0.932 268 T HN 0.050 nan 8.240 nan 0.000 0.518 269 P HA 0.039 nan 4.420 nan 0.000 0.262 269 P C -1.517 175.783 177.300 0.001 0.000 1.182 269 P CA -1.153 61.947 63.100 -0.000 0.000 0.761 269 P CB 0.241 31.943 31.700 0.003 0.000 0.795 270 P HA -0.271 nan 4.420 nan 0.000 0.217 270 P C 1.069 178.369 177.300 0.001 0.000 1.158 270 P CA 1.823 64.923 63.100 -0.000 0.000 0.887 270 P CB 0.082 31.782 31.700 -0.001 0.000 0.792 271 E N -0.291 119.909 120.200 0.001 0.000 2.153 271 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 271 E C 2.355 178.956 176.600 0.002 0.000 0.988 271 E CA 0.795 57.196 56.400 0.001 0.000 0.811 271 E CB -0.689 29.011 29.700 0.001 0.000 0.746 271 E HN 0.386 nan 8.360 nan 0.000 0.466 272 L N 0.154 121.379 121.223 0.004 0.000 2.131 272 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 272 L C 2.499 179.373 176.870 0.007 0.000 1.087 272 L CA 0.440 55.284 54.840 0.006 0.000 0.767 272 L CB -0.321 41.743 42.059 0.010 0.000 0.917 272 L HN -0.035 nan 8.230 nan 0.000 0.441 273 V N -0.882 119.035 119.914 0.006 0.000 2.332 273 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 273 V C 2.712 178.809 176.094 0.005 0.000 1.055 273 V CA 2.052 64.356 62.300 0.006 0.000 1.038 273 V CB -0.493 31.332 31.823 0.004 0.000 0.651 273 V HN 0.470 nan 8.190 nan 0.000 0.450 274 S N -0.271 115.431 115.700 0.003 0.000 2.370 274 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 274 S C 1.754 176.355 174.600 0.002 0.000 1.033 274 S CA 2.037 60.238 58.200 0.002 0.000 1.011 274 S CB -0.440 62.761 63.200 0.001 0.000 0.852 274 S HN 0.658 nan 8.310 nan 0.000 0.457 275 D N 0.999 121.401 120.400 0.002 0.000 2.117 275 D HA -0.010 4.629 4.640 -0.001 0.000 0.198 275 D C 1.867 178.170 176.300 0.004 0.000 0.982 275 D CA 1.126 55.127 54.000 0.001 0.000 0.828 275 D CB -0.405 40.394 40.800 -0.000 0.000 0.967 275 D HN 0.470 nan 8.370 nan 0.000 0.464 276 I N 0.611 121.186 120.570 0.008 0.000 2.286 276 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 276 I C 2.314 178.439 176.117 0.013 0.000 1.115 276 I CA 0.651 61.959 61.300 0.014 0.000 1.392 276 I CB -0.121 37.889 38.000 0.018 0.000 1.065 276 I HN -0.022 nan 8.210 nan 0.000 0.418 277 I N 0.400 120.976 120.570 0.009 0.000 2.264 277 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 277 I C 2.471 178.592 176.117 0.006 0.000 1.111 277 I CA 1.275 62.579 61.300 0.007 0.000 1.382 277 I CB -0.330 37.673 38.000 0.005 0.000 1.060 277 I HN 0.262 nan 8.210 nan 0.000 0.418 278 E N 0.258 120.461 120.200 0.005 0.000 2.086 278 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 278 E C 2.166 178.770 176.600 0.006 0.000 0.975 278 E CA 0.786 57.188 56.400 0.004 0.000 0.813 278 E CB -0.250 29.451 29.700 0.001 0.000 0.768 278 E HN 0.433 nan 8.360 nan 0.000 0.457 279 R N 0.385 120.890 120.500 0.007 0.000 2.093 279 R HA 0.036 4.376 4.340 -0.001 0.000 0.224 279 R C 0.515 176.830 176.300 0.024 0.000 1.101 279 R CA 1.089 57.195 56.100 0.010 0.000 0.979 279 R CB 0.170 30.472 30.300 0.003 0.000 0.877 279 R HN 0.178 nan 8.270 nan 0.000 0.441 280 G N 0.042 108.858 108.800 0.027 0.000 2.707 280 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.686 280 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.686 280 G C -0.703 174.234 174.900 0.061 0.000 1.315 280 G CA -0.435 44.688 45.100 0.037 0.000 0.832 280 G HN 0.171 nan 8.290 nan 0.000 0.573 281 I N 0.263 120.870 120.570 0.062 0.000 2.365 281 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 281 I C 0.115 176.315 176.117 0.138 0.000 1.004 281 I CA -0.546 60.806 61.300 0.086 0.000 1.311 281 I CB 1.292 39.321 38.000 0.048 0.000 1.401 281 I HN 0.440 nan 8.210 nan 0.000 0.491 282 F N 7.692 127.638 119.950 -0.007 0.000 2.404 282 F HA 0.421 4.943 4.527 -0.007 0.000 0.358 282 F C -0.590 175.204 175.800 -0.009 0.000 1.120 282 F CA -0.685 57.309 58.000 -0.011 0.000 1.144 282 F CB 0.897 39.890 39.000 -0.011 0.000 1.133 282 F HN 0.223 nan 8.300 nan 0.000 0.495 283 L N 6.505 127.494 121.223 -0.389 0.000 2.272 283 L HA 0.611 4.950 4.340 -0.001 0.000 0.289 283 L C -0.359 176.236 176.870 -0.458 0.000 1.032 283 L CA 0.327 54.986 54.840 -0.301 0.000 0.810 283 L CB 1.285 43.229 42.059 -0.192 0.000 1.205 283 L HN 0.700 nan 8.230 nan 0.000 0.422 284 T N 2.844 117.235 114.554 -0.271 0.000 2.787 284 T HA 0.838 5.187 4.350 -0.001 0.000 0.297 284 T C -0.670 173.975 174.700 -0.092 0.000 1.221 284 T CA -0.028 61.941 62.100 -0.218 0.000 1.006 284 T CB 1.167 69.934 68.868 -0.169 0.000 1.328 284 T HN 1.402 nan 8.240 nan 0.000 0.509 285 G N -0.403 108.360 108.800 -0.063 0.000 2.712 285 G HA2 0.224 4.184 3.960 -0.001 0.000 0.686 285 G HA3 0.224 4.184 3.960 -0.001 0.000 0.686 285 G C 0.787 175.665 174.900 -0.036 0.000 1.181 285 G CA 0.014 45.093 45.100 -0.034 0.000 0.762 285 G HN 1.345 nan 8.290 nan 0.000 0.641 286 G N -0.061 108.726 108.800 -0.023 0.000 2.448 286 G HA2 0.238 4.198 3.960 -0.001 0.000 0.219 286 G HA3 0.238 4.198 3.960 -0.001 0.000 0.219 286 G C 1.772 176.661 174.900 -0.018 0.000 1.127 286 G CA 1.687 46.775 45.100 -0.020 0.000 0.766 286 G HN 1.899 nan 8.290 nan 0.000 0.552 287 G N 0.367 109.159 108.800 -0.014 0.000 2.744 287 G HA2 0.066 4.026 3.960 -0.001 0.000 0.211 287 G HA3 0.066 4.026 3.960 -0.001 0.000 0.211 287 G C 1.838 176.728 174.900 -0.017 0.000 1.143 287 G CA 1.207 46.300 45.100 -0.010 0.000 0.788 287 G HN 0.630 nan 8.290 nan 0.000 0.534 288 S N 0.034 115.717 115.700 -0.029 0.000 2.558 288 S HA 0.180 4.650 4.470 -0.001 0.000 0.217 288 S C 1.882 176.455 174.600 -0.044 0.000 0.975 288 S CA -0.251 57.925 58.200 -0.040 0.000 0.912 288 S CB -0.169 62.992 63.200 -0.065 0.000 0.776 288 S HN 0.244 nan 8.310 nan 0.000 0.526 289 L N 1.197 122.398 121.223 -0.037 0.000 2.622 289 L HA 0.225 4.565 4.340 -0.001 0.000 0.233 289 L C 0.542 177.398 176.870 -0.024 0.000 1.156 289 L CA 0.034 54.854 54.840 -0.035 0.000 0.866 289 L CB -0.740 41.301 42.059 -0.029 0.000 0.980 289 L HN 0.316 nan 8.230 nan 0.000 0.448 290 L N 1.016 122.229 121.223 -0.017 0.000 2.525 290 L HA -0.022 4.318 4.340 -0.001 0.000 0.278 290 L C 0.850 177.718 176.870 -0.005 0.000 1.218 290 L CA 0.089 54.925 54.840 -0.007 0.000 0.878 290 L CB 0.041 42.100 42.059 -0.001 0.000 1.127 290 L HN 0.212 nan 8.230 nan 0.000 0.492 291 R N 2.552 123.054 120.500 0.004 0.000 2.502 291 R HA 0.105 4.445 4.340 -0.001 0.000 0.292 291 R C 1.135 177.454 176.300 0.031 0.000 0.998 291 R CA 0.768 56.874 56.100 0.011 0.000 1.056 291 R CB 0.034 30.345 30.300 0.018 0.000 0.939 291 R HN 0.962 nan 8.270 nan 0.000 0.411 292 G N 2.443 111.248 108.800 0.008 0.000 2.148 292 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.254 292 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.254 292 G C 0.575 175.464 174.900 -0.018 0.000 0.981 292 G CA 0.107 45.206 45.100 -0.001 0.000 0.670 292 G HN 0.612 nan 8.290 nan 0.000 0.528 293 L N 0.659 121.871 121.223 -0.018 0.000 2.093 293 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 293 L C 2.808 179.645 176.870 -0.056 0.000 1.085 293 L CA 2.887 57.716 54.840 -0.018 0.000 0.755 293 L CB -0.398 41.649 42.059 -0.021 0.000 0.904 293 L HN 0.528 nan 8.230 nan 0.000 0.435 294 D N -1.796 118.553 120.400 -0.085 0.000 2.117 294 D HA -0.189 4.451 4.640 -0.001 0.000 0.198 294 D C 1.821 178.033 176.300 -0.146 0.000 0.982 294 D CA 1.741 55.680 54.000 -0.102 0.000 0.828 294 D CB -0.830 39.908 40.800 -0.103 0.000 0.967 294 D HN 0.175 nan 8.370 nan 0.000 0.464 295 T N 0.872 115.289 114.554 -0.229 0.000 2.684 295 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 295 T C 1.885 176.323 174.700 -0.436 0.000 1.036 295 T CA 1.349 63.193 62.100 -0.427 0.000 1.148 295 T CB -0.461 67.973 68.868 -0.723 0.000 0.863 295 T HN 0.118 nan 8.240 nan 0.000 0.436 296 L N 0.650 121.720 121.223 -0.256 0.000 2.027 296 L HA 0.091 4.430 4.340 -0.001 0.000 0.206 296 L C 2.198 179.071 176.870 0.006 0.000 1.074 296 L CA 1.525 56.372 54.840 0.010 0.000 0.745 296 L CB -0.605 41.553 42.059 0.167 0.000 0.898 296 L HN 0.227 nan 8.230 nan 0.000 0.433 297 L N -0.805 120.404 121.223 -0.023 0.000 2.083 297 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 297 L C 2.676 179.534 176.870 -0.021 0.000 1.083 297 L CA 1.651 56.483 54.840 -0.012 0.000 0.752 297 L CB -0.479 41.569 42.059 -0.018 0.000 0.899 297 L HN 0.486 nan 8.230 nan 0.000 0.433 298 Q N 0.499 120.267 119.800 -0.053 0.000 2.079 298 Q HA -0.266 4.073 4.340 -0.001 0.000 0.200 298 Q C 2.247 178.227 176.000 -0.033 0.000 0.974 298 Q CA 1.706 57.480 55.803 -0.049 0.000 0.840 298 Q CB 0.061 28.752 28.738 -0.078 0.000 0.898 298 Q HN 0.304 nan 8.270 nan 0.000 0.430 299 K N -0.311 120.067 120.400 -0.037 0.000 2.097 299 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 299 K C 1.755 178.377 176.600 0.038 0.000 1.050 299 K CA 1.298 57.594 56.287 0.014 0.000 0.938 299 K CB 0.182 32.725 32.500 0.071 0.000 0.718 299 K HN 0.187 nan 8.250 nan 0.000 0.442 300 E N -0.106 120.117 120.200 0.038 0.000 2.076 300 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 300 E C 2.024 178.637 176.600 0.022 0.000 0.979 300 E CA 1.755 58.177 56.400 0.037 0.000 0.807 300 E CB -0.035 29.689 29.700 0.040 0.000 0.761 300 E HN 0.550 nan 8.360 nan 0.000 0.454 301 T N -3.122 111.440 114.554 0.013 0.000 3.051 301 T HA 0.215 4.565 4.350 -0.001 0.000 0.255 301 T C 1.597 176.301 174.700 0.007 0.000 1.085 301 T CA 0.887 62.993 62.100 0.010 0.000 1.109 301 T CB 0.311 69.184 68.868 0.008 0.000 0.921 301 T HN 0.240 nan 8.240 nan 0.000 0.488 302 G N 1.331 110.133 108.800 0.005 0.000 2.162 302 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.260 302 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.260 302 G C -0.010 174.890 174.900 -0.000 0.000 0.976 302 G CA 0.309 45.411 45.100 0.003 0.000 0.655 302 G HN 0.661 nan 8.290 nan 0.000 0.533 303 I N 1.071 121.640 120.570 -0.001 0.000 2.530 303 I HA 0.379 4.549 4.170 -0.001 0.000 0.297 303 I C 0.634 176.748 176.117 -0.005 0.000 1.011 303 I CA -0.899 60.401 61.300 0.000 0.000 1.107 303 I CB 1.969 39.973 38.000 0.007 0.000 1.285 303 I HN 0.041 nan 8.210 nan 0.000 0.436 304 S N 3.746 119.444 115.700 -0.003 0.000 2.549 304 S HA 0.224 4.694 4.470 -0.001 0.000 0.286 304 S C -0.203 174.396 174.600 -0.003 0.000 1.314 304 S CA -0.488 57.707 58.200 -0.008 0.000 1.062 304 S CB 0.705 63.904 63.200 -0.002 0.000 0.865 304 S HN 0.306 nan 8.310 nan 0.000 0.498 305 V N 4.828 124.731 119.914 -0.019 0.000 2.495 305 V HA 0.486 4.605 4.120 -0.001 0.000 0.298 305 V C -0.238 175.839 176.094 -0.028 0.000 1.031 305 V CA -0.569 61.719 62.300 -0.021 0.000 0.871 305 V CB 1.400 33.195 31.823 -0.046 0.000 0.988 305 V HN 0.734 nan 8.190 nan 0.000 0.432 306 I N 4.678 125.240 120.570 -0.014 0.000 2.389 306 I HA 0.510 4.679 4.170 -0.001 0.000 0.288 306 I C 0.267 176.290 176.117 -0.157 0.000 0.999 306 I CA -0.595 60.692 61.300 -0.021 0.000 1.129 306 I CB 1.669 39.726 38.000 0.096 0.000 1.288 306 I HN 0.481 nan 8.210 nan 0.000 0.444 307 R N 3.480 123.876 120.500 -0.173 0.000 2.490 307 R HA 0.304 4.644 4.340 -0.001 0.000 0.280 307 R C 0.293 176.388 176.300 -0.342 0.000 1.077 307 R CA -0.347 55.586 56.100 -0.279 0.000 1.065 307 R CB 1.206 31.406 30.300 -0.167 0.000 1.003 307 R HN 0.767 nan 8.270 nan 0.000 0.470 308 S N 0.966 116.332 115.700 -0.557 0.000 2.593 308 S HA 0.034 4.503 4.470 -0.001 0.000 0.269 308 S C 0.662 175.208 174.600 -0.090 0.000 1.334 308 S CA -0.605 57.386 58.200 -0.349 0.000 1.015 308 S CB 1.220 64.211 63.200 -0.350 0.000 0.912 308 S HN 0.648 nan 8.310 nan 0.000 0.541 309 E N 0.626 120.843 120.200 0.029 0.000 2.230 309 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 309 E C 0.072 176.678 176.600 0.010 0.000 0.987 309 E CA 0.671 57.082 56.400 0.018 0.000 0.841 309 E CB 0.094 29.819 29.700 0.042 0.000 0.783 309 E HN 0.752 nan 8.360 nan 0.000 0.481 310 E N 1.095 121.309 120.200 0.023 0.000 3.568 310 E HA 0.078 4.427 4.350 -0.001 0.000 0.213 310 E C -2.017 174.586 176.600 0.004 0.000 1.197 310 E CA -1.286 55.122 56.400 0.014 0.000 1.126 310 E CB 1.102 30.815 29.700 0.022 0.000 1.285 310 E HN 0.083 nan 8.360 nan 0.000 0.418 311 P HA -0.158 nan 4.420 nan 0.000 0.220 311 P C 1.117 178.403 177.300 -0.023 0.000 1.148 311 P CA 1.012 64.088 63.100 -0.041 0.000 0.803 311 P CB 0.427 32.087 31.700 -0.067 0.000 0.782 312 L N -0.547 120.668 121.223 -0.014 0.000 2.307 312 L HA 0.042 4.382 4.340 -0.001 0.000 0.211 312 L C 2.402 179.268 176.870 -0.007 0.000 1.099 312 L CA 1.781 56.614 54.840 -0.011 0.000 0.816 312 L CB -1.136 40.917 42.059 -0.009 0.000 0.952 312 L HN 0.086 nan 8.230 nan 0.000 0.455 313 T N -3.917 110.636 114.554 -0.001 0.000 3.022 313 T HA 0.258 4.608 4.350 -0.001 0.000 0.250 313 T C 1.880 176.567 174.700 -0.021 0.000 1.060 313 T CA 0.457 62.557 62.100 0.001 0.000 1.013 313 T CB 0.370 69.250 68.868 0.020 0.000 0.982 313 T HN 0.144 nan 8.240 nan 0.000 0.508 314 A N 1.872 124.684 122.820 -0.013 0.000 1.884 314 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 314 A C 2.480 180.033 177.584 -0.051 0.000 1.197 314 A CA 2.079 54.103 52.037 -0.021 0.000 0.637 314 A CB -1.343 17.681 19.000 0.041 0.000 0.827 314 A HN 0.393 nan 8.150 nan 0.000 0.450 315 V N -0.353 119.543 119.914 -0.030 0.000 2.295 315 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 315 V C 3.071 179.132 176.094 -0.055 0.000 1.049 315 V CA 2.133 64.412 62.300 -0.036 0.000 1.024 315 V CB -1.286 30.526 31.823 -0.017 0.000 0.648 315 V HN 0.663 nan 8.190 nan 0.000 0.447 316 A N -0.540 122.254 122.820 -0.042 0.000 1.902 316 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 316 A C 2.298 179.813 177.584 -0.115 0.000 1.181 316 A CA 1.947 53.974 52.037 -0.016 0.000 0.623 316 A CB -0.442 18.583 19.000 0.041 0.000 0.818 316 A HN 0.536 nan 8.150 nan 0.000 0.443 317 K N -0.902 119.332 120.400 -0.277 0.000 2.032 317 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 317 K C 2.141 178.389 176.600 -0.586 0.000 1.048 317 K CA 1.224 57.043 56.287 -0.780 0.000 0.927 317 K CB -0.490 31.674 32.500 -0.560 0.000 0.712 317 K HN 0.477 nan 8.250 nan 0.000 0.441 318 G N 0.964 109.588 108.800 -0.293 0.000 2.422 318 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 318 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 318 G C 1.600 176.414 174.900 -0.144 0.000 1.146 318 G CA 0.928 45.910 45.100 -0.197 0.000 0.769 318 G HN 0.357 nan 8.290 nan 0.000 0.547 319 A N 0.700 123.458 122.820 -0.103 0.000 1.902 319 A HA 0.326 4.645 4.320 -0.001 0.000 0.217 319 A C 1.892 179.471 177.584 -0.007 0.000 1.181 319 A CA 1.508 53.523 52.037 -0.036 0.000 0.623 319 A CB -0.887 18.116 19.000 0.005 0.000 0.818 319 A HN 0.616 nan 8.150 nan 0.000 0.443 323 L N 0.520 121.688 121.223 -0.092 0.000 2.275 323 L HA 0.016 4.356 4.340 -0.001 0.000 0.215 323 L C 1.178 178.002 176.870 -0.076 0.000 1.119 323 L CA 1.712 56.491 54.840 -0.102 0.000 0.790 323 L CB -0.180 41.866 42.059 -0.022 0.000 0.919 323 L HN 0.379 nan 8.230 nan 0.000 0.443 324 D N 0.561 120.930 120.400 -0.051 0.000 2.460 324 D HA 0.098 4.738 4.640 -0.001 0.000 0.229 324 D C 0.117 176.386 176.300 -0.051 0.000 1.170 324 D CA 0.354 54.331 54.000 -0.038 0.000 0.827 324 D CB 0.333 41.123 40.800 -0.016 0.000 0.973 324 D HN 0.265 nan 8.370 nan 0.000 0.496 325 K N 0.889 121.244 120.400 -0.075 0.000 2.895 325 K HA 0.097 4.417 4.320 -0.001 0.000 0.191 325 K C 1.441 177.988 176.600 -0.087 0.000 1.117 325 K CA -0.128 56.115 56.287 -0.073 0.000 0.988 325 K CB 1.858 34.312 32.500 -0.076 0.000 1.181 325 K HN -0.172 nan 8.250 nan 0.000 0.598 326 V N -1.152 118.718 119.914 -0.073 0.000 2.370 326 V HA -0.390 3.730 4.120 -0.001 0.000 0.252 326 V C 1.751 177.805 176.094 -0.066 0.000 1.068 326 V CA 2.326 64.582 62.300 -0.072 0.000 1.061 326 V CB -0.647 31.150 31.823 -0.044 0.000 0.656 326 V HN 0.743 nan 8.190 nan 0.000 0.455 327 N N 0.247 118.915 118.700 -0.053 0.000 2.120 327 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 327 N C 1.862 177.341 175.510 -0.052 0.000 1.024 327 N CA 1.973 54.997 53.050 -0.043 0.000 0.852 327 N CB -0.178 38.287 38.487 -0.036 0.000 1.003 327 N HN 0.612 nan 8.380 nan 0.000 0.424 328 I N 0.703 121.233 120.570 -0.068 0.000 2.277 328 I HA -0.179 3.991 4.170 -0.001 0.000 0.243 328 I C 2.405 178.460 176.117 -0.104 0.000 1.094 328 I CA 0.375 61.630 61.300 -0.075 0.000 1.393 328 I CB -0.271 37.681 38.000 -0.079 0.000 1.078 328 I HN 0.232 nan 8.210 nan 0.000 0.417 329 L N 2.074 123.205 121.223 -0.153 0.000 2.013 329 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 329 L C 2.789 179.540 176.870 -0.199 0.000 1.073 329 L CA 1.896 56.577 54.840 -0.264 0.000 0.753 329 L CB -0.417 41.435 42.059 -0.345 0.000 0.890 329 L HN 0.292 nan 8.230 nan 0.000 0.432 330 K N -0.450 119.884 120.400 -0.110 0.000 2.286 330 K HA -0.263 4.056 4.320 -0.001 0.000 0.203 330 K C 1.855 178.454 176.600 -0.003 0.000 1.045 330 K CA 1.726 57.993 56.287 -0.034 0.000 0.935 330 K CB -0.202 32.286 32.500 -0.020 0.000 0.737 330 K HN 0.138 nan 8.250 nan 0.000 0.460 331 K N 1.196 121.584 120.400 -0.021 0.000 2.379 331 K HA 0.213 4.532 4.320 -0.001 0.000 0.194 331 K C 0.213 176.821 176.600 0.014 0.000 1.031 331 K CA -0.016 56.270 56.287 -0.001 0.000 1.037 331 K CB 0.166 32.659 32.500 -0.012 0.000 0.824 331 K HN 0.139 nan 8.250 nan 0.000 0.516 332 L N 2.240 123.470 121.223 0.012 0.000 2.426 332 L HA 0.194 4.534 4.340 -0.001 0.000 0.271 332 L C 0.534 177.490 176.870 0.144 0.000 1.169 332 L CA -0.344 54.530 54.840 0.057 0.000 0.836 332 L CB 0.830 42.910 42.059 0.035 0.000 1.112 332 L HN 0.247 nan 8.230 nan 0.000 0.465 333 Q N 1.445 121.313 119.800 0.113 0.000 2.352 333 Q HA 0.454 4.793 4.340 -0.001 0.000 0.260 333 Q C -0.221 175.865 176.000 0.144 0.000 0.976 333 Q CA 0.025 55.890 55.803 0.104 0.000 0.881 333 Q CB 1.283 30.052 28.738 0.053 0.000 1.235 333 Q HN 0.800 nan 8.270 nan 0.000 0.419 334 G N 1.030 109.875 108.800 0.075 0.000 2.866 334 G HA2 0.826 4.786 3.960 -0.001 0.000 0.289 334 G HA3 0.826 4.786 3.960 -0.001 0.000 0.289 334 G C -1.871 172.961 174.900 -0.112 0.000 1.396 334 G CA -0.284 44.769 45.100 -0.079 0.000 0.848 334 G HN 0.835 nan 8.290 nan 0.000 0.515 335 A N -1.914 120.786 122.820 -0.200 0.000 2.612 335 A HA 1.039 5.358 4.320 -0.001 0.000 0.293 335 A C 0.311 177.802 177.584 -0.154 0.000 1.075 335 A CA 0.541 52.502 52.037 -0.126 0.000 0.680 335 A CB 1.150 20.104 19.000 -0.076 0.000 1.279 335 A HN 2.773 nan 8.150 nan 0.000 0.411 336 G N 0.000 108.744 108.800 -0.094 0.000 5.446 336 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 336 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 336 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925