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 1qka_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.121 52.037 0.140 0.000 0.836 1 A CB 0.000 19.131 19.000 0.218 0.000 0.831 2 D N 2.065 122.522 120.400 0.095 0.000 2.477 2 D HA 0.391 5.082 4.640 0.085 0.000 0.239 2 D C -0.274 175.991 176.300 -0.059 0.000 1.102 2 D CA 0.001 54.017 54.000 0.025 0.000 0.901 2 D CB 1.601 42.432 40.800 0.051 0.000 1.026 2 D HN 0.275 nan 8.370 nan 0.000 0.515 3 V N 3.817 123.601 119.914 -0.216 0.000 2.470 3 V HA 0.125 4.296 4.120 0.085 0.000 0.276 3 V C -1.689 174.260 176.094 -0.241 0.000 1.040 3 V CA -1.145 60.861 62.300 -0.489 0.000 1.008 3 V CB 0.243 31.757 31.823 -0.515 0.000 0.990 3 V HN 0.293 nan 8.190 nan 0.000 0.477 4 P HA 0.207 nan 4.420 nan 0.000 0.266 4 P C -0.057 177.209 177.300 -0.056 0.000 1.195 4 P CA -0.020 63.047 63.100 -0.054 0.000 0.768 4 P CB 0.427 32.135 31.700 0.013 0.000 0.838 5 A N 2.493 125.296 122.820 -0.028 0.000 2.531 5 A HA 0.404 4.775 4.320 0.085 0.000 0.236 5 A C 1.608 179.186 177.584 -0.011 0.000 1.062 5 A CA 0.782 52.806 52.037 -0.021 0.000 0.760 5 A CB -1.105 17.889 19.000 -0.009 0.000 0.995 5 A HN 0.913 nan 8.150 nan 0.000 0.501 6 G N 0.728 109.521 108.800 -0.011 0.000 2.268 6 G HA2 -0.211 3.800 3.960 0.085 0.000 0.240 6 G HA3 -0.211 3.800 3.960 0.085 0.000 0.240 6 G C 0.408 175.313 174.900 0.009 0.000 1.010 6 G CA 0.129 45.230 45.100 0.002 0.000 0.618 6 G HN 1.490 nan 8.290 nan 0.000 0.516 7 V N 2.358 122.272 119.914 -0.000 0.000 2.585 7 V HA 0.268 4.439 4.120 0.085 0.000 0.296 7 V C 0.823 176.926 176.094 0.015 0.000 1.035 7 V CA 0.509 62.822 62.300 0.022 0.000 1.084 7 V CB 1.404 33.227 31.823 0.000 0.000 0.953 7 V HN 0.483 nan 8.190 nan 0.000 0.483 8 Q N 4.659 124.486 119.800 0.045 0.000 2.296 8 Q HA 0.465 4.856 4.340 0.085 0.000 0.257 8 Q C -0.706 175.331 176.000 0.061 0.000 0.942 8 Q CA -0.360 55.465 55.803 0.036 0.000 0.939 8 Q CB 1.492 30.250 28.738 0.033 0.000 1.198 8 Q HN 0.595 nan 8.270 nan 0.000 0.429 9 L N 1.702 122.951 121.223 0.043 0.000 2.395 9 L HA 0.413 4.804 4.340 0.085 0.000 0.269 9 L C 0.458 177.358 176.870 0.050 0.000 1.133 9 L CA -0.601 54.283 54.840 0.073 0.000 0.812 9 L CB 0.807 42.896 42.059 0.051 0.000 1.125 9 L HN 0.640 nan 8.230 nan 0.000 0.452 10 A N 1.375 124.235 122.820 0.067 0.000 2.425 10 A HA 0.069 4.440 4.320 0.085 0.000 0.242 10 A C 0.668 178.245 177.584 -0.012 0.000 1.077 10 A CA -0.381 51.653 52.037 -0.005 0.000 0.781 10 A CB 0.197 19.181 19.000 -0.026 0.000 1.020 10 A HN 0.840 nan 8.150 nan 0.000 0.494 11 D N 0.066 120.437 120.400 -0.049 0.000 2.117 11 D HA -0.047 4.644 4.640 0.085 0.000 0.197 11 D C 0.529 176.814 176.300 -0.025 0.000 0.987 11 D CA 1.537 55.515 54.000 -0.036 0.000 0.829 11 D CB 0.071 40.840 40.800 -0.052 0.000 0.961 11 D HN 0.517 nan 8.370 nan 0.000 0.460 12 K N 1.382 121.758 120.400 -0.040 0.000 2.281 12 K HA 0.111 4.482 4.320 0.085 0.000 0.272 12 K C -0.540 176.064 176.600 0.006 0.000 1.048 12 K CA -0.266 56.007 56.287 -0.022 0.000 0.898 12 K CB 0.726 33.200 32.500 -0.044 0.000 1.128 12 K HN -0.271 nan 8.250 nan 0.000 0.460 13 Q N 3.245 123.064 119.800 0.030 0.000 2.810 13 Q HA 0.139 4.529 4.340 0.085 0.000 0.236 13 Q C -0.735 175.299 176.000 0.056 0.000 1.278 13 Q CA -0.160 55.680 55.803 0.062 0.000 1.065 13 Q CB 0.827 29.613 28.738 0.079 0.000 1.364 13 Q HN 0.773 nan 8.270 nan 0.000 0.570 14 T N -1.442 113.136 114.554 0.040 0.000 2.907 14 T HA 0.768 5.169 4.350 0.085 0.000 0.292 14 T C -0.693 174.014 174.700 0.012 0.000 1.043 14 T CA -0.888 61.222 62.100 0.017 0.000 1.003 14 T CB 1.894 70.763 68.868 0.001 0.000 1.084 14 T HN 0.233 nan 8.240 nan 0.000 0.483 15 L N 1.724 122.922 121.223 -0.042 0.000 2.422 15 L HA 0.823 5.214 4.340 0.085 0.000 0.264 15 L C -1.573 175.213 176.870 -0.140 0.000 0.984 15 L CA -0.726 54.070 54.840 -0.073 0.000 0.819 15 L CB 2.399 44.386 42.059 -0.120 0.000 1.330 15 L HN 0.722 nan 8.230 nan 0.000 0.410 16 V N 4.750 124.590 119.914 -0.124 0.000 2.483 16 V HA 0.628 4.799 4.120 0.085 0.000 0.297 16 V C -0.372 175.614 176.094 -0.181 0.000 1.027 16 V CA -0.571 61.637 62.300 -0.154 0.000 0.855 16 V CB 1.681 33.460 31.823 -0.075 0.000 0.995 16 V HN 0.715 nan 8.190 nan 0.000 0.424 17 R N 2.819 123.143 120.500 -0.294 0.000 2.637 17 R HA 0.471 4.861 4.340 0.085 0.000 0.291 17 R C -0.599 175.628 176.300 -0.122 0.000 0.963 17 R CA -0.880 55.077 56.100 -0.238 0.000 0.901 17 R CB 1.935 31.987 30.300 -0.414 0.000 1.160 17 R HN 0.684 nan 8.270 nan 0.000 0.457 18 N N 0.662 119.349 118.700 -0.021 0.000 2.530 18 N HA 0.026 4.817 4.740 0.085 0.000 0.277 18 N C -0.141 175.412 175.510 0.071 0.000 1.168 18 N CA 0.017 53.077 53.050 0.017 0.000 0.979 18 N CB 0.803 39.312 38.487 0.036 0.000 1.141 18 N HN 0.504 nan 8.380 nan 0.000 0.459 19 N N 0.852 119.525 118.700 -0.045 0.000 2.305 19 N HA 0.230 5.021 4.740 0.085 0.000 0.248 19 N C 0.641 175.694 175.510 -0.761 0.000 1.290 19 N CA 0.544 53.502 53.050 -0.154 0.000 0.873 19 N CB 0.134 38.619 38.487 -0.002 0.000 1.261 19 N HN 0.750 nan 8.380 nan 0.000 0.504 20 G N -0.380 107.860 108.800 -0.933 0.000 2.609 20 G HA2 -0.280 3.731 3.960 0.085 0.000 0.235 20 G HA3 -0.280 3.731 3.960 0.085 0.000 0.235 20 G C 0.252 174.797 174.900 -0.591 0.000 1.177 20 G CA 0.694 45.106 45.100 -1.147 0.000 0.707 20 G HN 0.721 nan 8.290 nan 0.000 0.513 21 S N -1.105 114.311 115.700 -0.473 0.000 2.636 21 S HA 0.502 5.023 4.470 0.085 0.000 0.268 21 S C -1.177 173.364 174.600 -0.098 0.000 1.159 21 S CA 0.555 58.615 58.200 -0.233 0.000 0.815 21 S CB 1.557 64.614 63.200 -0.238 0.000 1.130 21 S HN 0.997 nan 8.310 nan 0.000 0.471 22 E N 1.376 121.595 120.200 0.032 0.000 2.360 22 E HA 0.374 4.775 4.350 0.085 0.000 0.269 22 E C 0.130 176.827 176.600 0.161 0.000 1.022 22 E CA -0.341 56.123 56.400 0.106 0.000 0.887 22 E CB 0.737 30.522 29.700 0.142 0.000 0.990 22 E HN 0.598 nan 8.360 nan 0.000 0.426 23 V N 2.522 122.515 119.914 0.131 0.000 2.924 23 V HA 0.032 4.203 4.120 0.085 0.000 0.305 23 V C 1.059 177.273 176.094 0.200 0.000 1.073 23 V CA -0.072 62.309 62.300 0.135 0.000 1.098 23 V CB 1.092 32.892 31.823 -0.039 0.000 1.000 23 V HN 0.877 nan 8.190 nan 0.000 0.484 24 Q N 1.540 121.448 119.800 0.181 0.000 2.124 24 Q HA 0.051 4.442 4.340 0.085 0.000 0.202 24 Q C 1.036 177.112 176.000 0.126 0.000 0.977 24 Q CA 1.754 57.627 55.803 0.116 0.000 0.850 24 Q CB 0.124 28.890 28.738 0.047 0.000 0.901 24 Q HN 0.973 nan 8.270 nan 0.000 0.429 25 S N -2.447 113.315 115.700 0.103 0.000 2.627 25 S HA 0.270 4.790 4.470 0.085 0.000 0.268 25 S C -0.974 173.596 174.600 -0.050 0.000 1.130 25 S CA -0.778 57.484 58.200 0.103 0.000 0.819 25 S CB 0.208 63.441 63.200 0.055 0.000 1.100 25 S HN 0.171 nan 8.310 nan 0.000 0.465 26 L N 1.324 122.474 121.223 -0.122 0.000 2.693 26 L HA 0.374 4.765 4.340 0.085 0.000 0.235 26 L C 0.173 176.941 176.870 -0.171 0.000 1.127 26 L CA -0.043 54.663 54.840 -0.223 0.000 0.914 26 L CB 0.210 42.046 42.059 -0.372 0.000 1.193 26 L HN 0.575 nan 8.230 nan 0.000 0.502 27 D N 1.555 121.852 120.400 -0.172 0.000 2.325 27 D HA 0.109 4.800 4.640 0.085 0.000 0.251 27 D C -1.657 174.592 176.300 -0.084 0.000 1.196 27 D CA -1.945 52.007 54.000 -0.079 0.000 0.866 27 D CB 1.871 42.730 40.800 0.098 0.000 1.101 27 D HN -0.109 nan 8.370 nan 0.000 0.476 28 P HA -0.121 nan 4.420 nan 0.000 0.220 28 P C 0.381 177.626 177.300 -0.092 0.000 1.144 28 P CA 1.300 64.247 63.100 -0.255 0.000 0.800 28 P CB 0.044 31.475 31.700 -0.448 0.000 0.772 29 H N -1.654 117.413 119.070 -0.005 0.000 2.539 29 H HA 0.177 4.784 4.556 0.085 0.000 0.269 29 H C 1.078 176.426 175.328 0.033 0.000 0.980 29 H CA 0.039 56.094 56.048 0.011 0.000 1.152 29 H CB 0.323 30.092 29.762 0.011 0.000 1.407 29 H HN -0.039 nan 8.280 nan 0.000 0.564 30 K N 1.071 121.551 120.400 0.134 0.000 2.387 30 K HA 0.203 4.574 4.320 0.085 0.000 0.203 30 K C 0.178 176.810 176.600 0.054 0.000 1.030 30 K CA 0.047 56.383 56.287 0.082 0.000 1.099 30 K CB 0.852 33.397 32.500 0.076 0.000 0.863 30 K HN 0.386 nan 8.250 nan 0.000 0.529 31 I N -2.995 117.621 120.570 0.077 0.000 2.750 31 I HA 0.380 4.600 4.170 0.085 0.000 0.308 31 I C 0.421 176.651 176.117 0.188 0.000 1.016 31 I CA -0.611 60.737 61.300 0.080 0.000 1.098 31 I CB 2.211 40.230 38.000 0.031 0.000 1.279 31 I HN -0.131 nan 8.210 nan 0.000 0.454 32 E N 1.927 122.233 120.200 0.176 0.000 2.712 32 E HA 0.301 4.702 4.350 0.085 0.000 0.221 32 E C 0.329 177.096 176.600 0.278 0.000 0.943 32 E CA -0.224 56.357 56.400 0.302 0.000 1.259 32 E CB 1.172 30.945 29.700 0.121 0.000 1.167 32 E HN 0.989 nan 8.360 nan 0.000 0.569 33 G N -0.167 108.784 108.800 0.251 0.000 2.735 33 G HA2 0.337 4.348 3.960 0.085 0.000 0.301 33 G HA3 0.337 4.348 3.960 0.085 0.000 0.301 33 G C 0.797 175.827 174.900 0.217 0.000 1.279 33 G CA -0.451 44.872 45.100 0.373 0.000 1.019 33 G HN -0.031 nan 8.290 nan 0.000 0.497 34 V N 1.019 121.050 119.914 0.196 0.000 2.295 34 V HA -0.071 4.099 4.120 0.085 0.000 0.246 34 V C -0.180 175.937 176.094 0.038 0.000 1.049 34 V CA 2.140 64.481 62.300 0.067 0.000 1.024 34 V CB -0.890 30.974 31.823 0.069 0.000 0.648 34 V HN 0.511 nan 8.190 nan 0.000 0.447 35 P HA -0.128 nan 4.420 nan 0.000 0.216 35 P C 1.413 178.649 177.300 -0.105 0.000 1.150 35 P CA 1.281 64.315 63.100 -0.109 0.000 0.837 35 P CB 0.039 31.573 31.700 -0.277 0.000 0.786 36 E N -0.836 119.369 120.200 0.009 0.000 2.072 36 E HA -0.082 4.319 4.350 0.085 0.000 0.191 36 E C 2.131 178.650 176.600 -0.135 0.000 0.985 36 E CA 1.289 57.658 56.400 -0.051 0.000 0.801 36 E CB -1.062 28.662 29.700 0.039 0.000 0.750 36 E HN 0.130 nan 8.360 nan 0.000 0.452 37 S N 0.873 116.502 115.700 -0.117 0.000 2.402 37 S HA -0.076 4.445 4.470 0.085 0.000 0.229 37 S C 1.556 176.024 174.600 -0.220 0.000 1.021 37 S CA 0.651 58.739 58.200 -0.186 0.000 0.974 37 S CB -0.241 62.840 63.200 -0.198 0.000 0.800 37 S HN 0.239 nan 8.310 nan 0.000 0.484 38 N N 1.530 120.099 118.700 -0.218 0.000 2.069 38 N HA -0.074 4.717 4.740 0.085 0.000 0.191 38 N C 1.703 176.938 175.510 -0.459 0.000 1.031 38 N CA 1.139 54.028 53.050 -0.268 0.000 0.852 38 N CB -0.647 37.721 38.487 -0.198 0.000 1.018 38 N HN 0.242 nan 8.380 nan 0.000 0.423 39 V N 0.099 119.651 119.914 -0.604 0.000 2.407 39 V HA -0.090 4.081 4.120 0.085 0.000 0.245 39 V C 2.438 178.332 176.094 -0.333 0.000 1.041 39 V CA 1.363 63.252 62.300 -0.686 0.000 1.040 39 V CB -0.720 30.687 31.823 -0.692 0.000 0.671 39 V HN 0.282 nan 8.190 nan 0.000 0.455 40 S N -0.164 115.405 115.700 -0.218 0.000 2.387 40 S HA -0.249 4.272 4.470 0.085 0.000 0.230 40 S C 2.184 176.770 174.600 -0.024 0.000 1.035 40 S CA 1.743 59.919 58.200 -0.039 0.000 1.014 40 S CB -0.272 62.897 63.200 -0.053 0.000 0.836 40 S HN 0.552 nan 8.310 nan 0.000 0.466 41 R N 0.457 120.877 120.500 -0.133 0.000 2.120 41 R HA -0.052 4.339 4.340 0.085 0.000 0.234 41 R C 1.586 177.889 176.300 0.005 0.000 1.123 41 R CA 1.496 57.521 56.100 -0.124 0.000 0.975 41 R CB -0.324 29.668 30.300 -0.513 0.000 0.866 41 R HN 0.427 nan 8.270 nan 0.000 0.446 42 D N 0.201 120.577 120.400 -0.039 0.000 2.277 42 D HA -0.038 4.653 4.640 0.085 0.000 0.208 42 D C 1.784 178.089 176.300 0.008 0.000 0.962 42 D CA 0.899 54.938 54.000 0.065 0.000 0.865 42 D CB 0.237 41.034 40.800 -0.004 0.000 0.939 42 D HN 0.225 nan 8.370 nan 0.000 0.510 43 L N -1.387 119.762 121.223 -0.124 0.000 2.388 43 L HA 0.157 4.548 4.340 0.085 0.000 0.209 43 L C 0.021 176.571 176.870 -0.533 0.000 1.061 43 L CA 0.333 54.947 54.840 -0.378 0.000 0.834 43 L CB 0.291 41.985 42.059 -0.608 0.000 1.029 43 L HN -0.168 nan 8.230 nan 0.000 0.473 44 F N -0.040 119.937 119.950 0.044 0.000 2.507 44 F HA 0.404 4.981 4.527 0.084 0.000 0.325 44 F C 0.034 175.876 175.800 0.071 0.000 1.116 44 F CA -0.828 57.211 58.000 0.064 0.000 0.930 44 F CB 1.615 40.665 39.000 0.083 0.000 1.146 44 F HN -0.186 nan 8.300 nan 0.000 0.447 45 E N 1.966 122.307 120.200 0.235 0.000 2.165 45 E HA 0.600 5.001 4.350 0.085 0.000 0.266 45 E C -0.091 176.679 176.600 0.283 0.000 0.889 45 E CA -0.542 56.010 56.400 0.252 0.000 0.756 45 E CB 1.488 31.352 29.700 0.275 0.000 1.131 45 E HN 0.817 nan 8.360 nan 0.000 0.411 46 G N 2.967 111.949 108.800 0.303 0.000 2.509 46 G HA2 0.131 4.142 3.960 0.085 0.000 0.269 46 G HA3 0.131 4.142 3.960 0.085 0.000 0.269 46 G C 0.881 175.925 174.900 0.240 0.000 1.416 46 G CA -0.474 44.862 45.100 0.392 0.000 1.052 46 G HN 0.595 nan 8.290 nan 0.000 0.542 47 L N -1.323 119.894 121.223 -0.010 0.000 2.017 47 L HA 0.047 4.437 4.340 0.085 0.000 0.208 47 L C 0.560 177.350 176.870 -0.133 0.000 1.073 47 L CA 0.779 55.428 54.840 -0.318 0.000 0.745 47 L CB -0.478 41.151 42.059 -0.716 0.000 0.894 47 L HN 0.108 nan 8.230 nan 0.000 0.432 48 L N -1.305 119.862 121.223 -0.093 0.000 2.301 48 L HA 0.555 4.946 4.340 0.085 0.000 0.264 48 L C -0.303 176.633 176.870 0.111 0.000 1.016 48 L CA -0.509 54.323 54.840 -0.013 0.000 0.821 48 L CB 1.962 43.950 42.059 -0.118 0.000 1.346 48 L HN -0.031 nan 8.230 nan 0.000 0.429 49 I N -3.228 117.434 120.570 0.153 0.000 3.145 49 I HA 0.687 4.908 4.170 0.085 0.000 0.313 49 I C -0.512 175.709 176.117 0.173 0.000 1.122 49 I CA -0.734 60.660 61.300 0.155 0.000 0.987 49 I CB 2.252 40.213 38.000 -0.065 0.000 1.236 49 I HN 0.338 nan 8.210 nan 0.000 0.453 50 S N 1.926 117.780 115.700 0.258 0.000 2.565 50 S HA 0.232 4.753 4.470 0.085 0.000 0.274 50 S C -0.490 174.209 174.600 0.165 0.000 1.309 50 S CA -0.626 57.729 58.200 0.258 0.000 1.043 50 S CB 0.708 64.103 63.200 0.325 0.000 0.939 50 S HN 0.791 nan 8.310 nan 0.000 0.504 51 D N 0.787 121.291 120.400 0.174 0.000 2.398 51 D HA 0.038 4.729 4.640 0.085 0.000 0.264 51 D C 1.647 178.032 176.300 0.141 0.000 1.263 51 D CA -0.605 53.483 54.000 0.147 0.000 1.037 51 D CB -0.315 40.611 40.800 0.209 0.000 1.101 51 D HN 0.274 nan 8.370 nan 0.000 0.551 52 V N -3.031 116.961 119.914 0.132 0.000 2.867 52 V HA -0.123 4.048 4.120 0.085 0.000 0.260 52 V C 1.276 177.398 176.094 0.046 0.000 1.099 52 V CA 1.523 63.894 62.300 0.118 0.000 1.122 52 V CB -1.174 30.718 31.823 0.116 0.000 0.708 52 V HN 0.533 nan 8.190 nan 0.000 0.490 53 E N 0.507 120.702 120.200 -0.010 0.000 2.481 53 E HA 0.398 4.799 4.350 0.085 0.000 0.198 53 E C 1.612 178.038 176.600 -0.290 0.000 1.027 53 E CA 0.458 56.767 56.400 -0.151 0.000 0.900 53 E CB 0.684 30.301 29.700 -0.138 0.000 0.993 53 E HN 0.766 nan 8.360 nan 0.000 0.482 54 G N 1.660 110.371 108.800 -0.147 0.000 2.176 54 G HA2 -0.236 3.775 3.960 0.085 0.000 0.232 54 G HA3 -0.236 3.775 3.960 0.085 0.000 0.232 54 G C -0.125 174.750 174.900 -0.041 0.000 0.986 54 G CA -0.138 44.919 45.100 -0.073 0.000 0.643 54 G HN 0.414 nan 8.290 nan 0.000 0.522 55 H N 1.587 120.755 119.070 0.162 0.000 2.652 55 H HA 0.436 5.018 4.556 0.044 0.000 0.349 55 H C -2.215 173.249 175.328 0.227 0.000 1.099 55 H CA -1.319 54.843 56.048 0.191 0.000 1.417 55 H CB 0.688 30.559 29.762 0.183 0.000 1.457 55 H HN 0.119 nan 8.280 nan 0.000 0.568 56 P HA 0.030 nan 4.420 nan 0.000 0.264 56 P C -0.746 176.805 177.300 0.418 0.000 1.193 56 P CA 0.440 63.765 63.100 0.375 0.000 0.763 56 P CB 0.859 32.843 31.700 0.473 0.000 0.810 57 S N 3.687 119.606 115.700 0.366 0.000 2.671 57 S HA 0.563 5.084 4.470 0.085 0.000 0.277 57 S C -2.880 171.977 174.600 0.428 0.000 1.165 57 S CA -1.540 56.906 58.200 0.409 0.000 0.822 57 S CB 1.072 64.452 63.200 0.301 0.000 1.150 57 S HN 0.182 nan 8.310 nan 0.000 0.479 58 P HA 0.256 nan 4.420 nan 0.000 0.264 58 P C 0.011 177.510 177.300 0.331 0.000 1.193 58 P CA 0.354 63.733 63.100 0.465 0.000 0.763 58 P CB 0.377 32.278 31.700 0.335 0.000 0.810 59 G N 1.400 110.354 108.800 0.258 0.000 3.306 59 G HA2 0.125 4.136 3.960 0.085 0.000 0.202 59 G HA3 0.125 4.136 3.960 0.085 0.000 0.202 59 G C 1.014 176.018 174.900 0.174 0.000 1.673 59 G CA -0.278 44.992 45.100 0.283 0.000 0.776 59 G HN 0.252 nan 8.290 nan 0.000 0.740 60 V N 1.898 121.889 119.914 0.129 0.000 2.490 60 V HA 0.123 4.294 4.120 0.085 0.000 0.250 60 V C 1.875 177.919 176.094 -0.084 0.000 1.061 60 V CA 1.442 63.737 62.300 -0.008 0.000 1.064 60 V CB -0.888 31.007 31.823 0.121 0.000 0.670 60 V HN 0.623 nan 8.190 nan 0.000 0.461 61 A N 0.848 123.666 122.820 -0.002 0.000 2.362 61 A HA 0.288 4.659 4.320 0.085 0.000 0.276 61 A C 1.257 178.994 177.584 0.255 0.000 1.153 61 A CA 0.021 52.153 52.037 0.158 0.000 0.813 61 A CB 0.143 19.337 19.000 0.324 0.000 1.081 61 A HN 0.647 nan 8.150 nan 0.000 0.507 62 E N 2.632 122.929 120.200 0.162 0.000 2.340 62 E HA 0.065 4.465 4.350 0.085 0.000 0.194 62 E C 0.358 177.023 176.600 0.108 0.000 0.996 62 E CA 0.650 57.094 56.400 0.073 0.000 0.869 62 E CB -0.005 29.638 29.700 -0.094 0.000 0.835 62 E HN 0.682 nan 8.360 nan 0.000 0.493 63 K N -0.376 120.156 120.400 0.221 0.000 2.575 63 K HA 0.466 4.837 4.320 0.085 0.000 0.279 63 K C -1.965 174.860 176.600 0.374 0.000 0.969 63 K CA -1.045 55.249 56.287 0.011 0.000 0.868 63 K CB 1.263 33.691 32.500 -0.121 0.000 1.457 63 K HN 0.156 nan 8.250 nan 0.000 0.426 64 W N 0.111 121.491 121.300 0.132 0.000 3.137 64 W HA 0.661 5.367 4.660 0.077 0.000 0.324 64 W C -1.544 174.944 176.519 -0.052 0.000 1.253 64 W CA -0.578 56.760 57.345 -0.012 0.000 1.183 64 W CB 1.093 30.463 29.460 -0.150 0.000 1.424 64 W HN 0.643 nan 8.180 nan 0.000 0.566 65 E N 1.165 121.392 120.200 0.046 0.000 2.433 65 E HA 0.517 4.918 4.350 0.085 0.000 0.273 65 E C -1.287 175.160 176.600 -0.255 0.000 0.950 65 E CA -1.180 55.167 56.400 -0.089 0.000 0.796 65 E CB 2.092 31.734 29.700 -0.097 0.000 1.330 65 E HN 0.523 nan 8.360 nan 0.000 0.455 66 N N -0.796 117.626 118.700 -0.465 0.000 2.242 66 N HA 0.354 5.145 4.740 0.085 0.000 0.292 66 N C -1.533 173.606 175.510 -0.619 0.000 1.125 66 N CA -1.089 51.445 53.050 -0.859 0.000 0.783 66 N CB 1.804 39.216 38.487 -1.792 0.000 1.558 66 N HN 0.269 nan 8.380 nan 0.000 0.472 67 K N 1.366 121.433 120.400 -0.554 0.000 2.316 67 K HA 0.223 4.594 4.320 0.085 0.000 0.267 67 K C -0.845 175.498 176.600 -0.427 0.000 1.025 67 K CA -0.327 55.717 56.287 -0.404 0.000 0.896 67 K CB 0.310 32.651 32.500 -0.265 0.000 1.124 67 K HN 0.665 nan 8.250 nan 0.000 0.451 68 D N 4.168 124.268 120.400 -0.500 0.000 2.983 68 D HA -0.227 4.463 4.640 0.085 0.000 0.225 68 D C -0.406 175.688 176.300 -0.344 0.000 1.174 68 D CA 1.429 55.162 54.000 -0.445 0.000 0.831 68 D CB -1.195 39.484 40.800 -0.202 0.000 1.104 68 D HN 0.773 nan 8.370 nan 0.000 0.421 69 F N -2.393 117.422 119.950 -0.224 0.000 3.006 69 F HA -0.320 4.258 4.527 0.084 0.000 0.289 69 F C 1.603 177.464 175.800 0.101 0.000 0.772 69 F CA 1.404 59.364 58.000 -0.067 0.000 1.162 69 F CB -2.103 36.997 39.000 0.167 0.000 1.382 69 F HN 0.215 nan 8.300 nan 0.000 0.406 70 K N -0.977 119.421 120.400 -0.003 0.000 2.424 70 K HA 0.404 4.775 4.320 0.085 0.000 0.198 70 K C 0.166 176.779 176.600 0.021 0.000 1.190 70 K CA 0.672 56.997 56.287 0.063 0.000 0.935 70 K CB 1.199 33.701 32.500 0.004 0.000 1.087 70 K HN -0.003 nan 8.250 nan 0.000 0.524 71 V N 1.890 121.706 119.914 -0.163 0.000 2.378 71 V HA 0.262 4.433 4.120 0.085 0.000 0.288 71 V C -1.450 174.499 176.094 -0.243 0.000 1.016 71 V CA -0.746 61.488 62.300 -0.111 0.000 0.840 71 V CB 0.687 32.440 31.823 -0.118 0.000 0.994 71 V HN 0.162 nan 8.190 nan 0.000 0.431 72 W N 2.492 123.732 121.300 -0.100 0.000 2.429 72 W HA 0.640 5.350 4.660 0.083 0.000 0.314 72 W C 0.281 176.621 176.519 -0.298 0.000 1.062 72 W CA -0.431 56.828 57.345 -0.144 0.000 1.211 72 W CB 1.774 31.297 29.460 0.105 0.000 1.305 72 W HN 0.367 nan 8.180 nan 0.000 0.476 73 T N 4.442 118.817 114.554 -0.298 0.000 2.791 73 T HA 0.463 4.864 4.350 0.085 0.000 0.288 73 T C -1.073 173.310 174.700 -0.529 0.000 0.999 73 T CA -0.518 61.385 62.100 -0.328 0.000 0.952 73 T CB 0.177 68.894 68.868 -0.252 0.000 0.938 73 T HN -0.027 nan 8.240 nan 0.000 0.444 74 F N 3.044 122.944 119.950 -0.084 0.000 2.411 74 F HA 0.325 4.902 4.527 0.082 0.000 0.352 74 F C 0.990 176.683 175.800 -0.177 0.000 1.123 74 F CA -0.991 57.007 58.000 -0.003 0.000 1.044 74 F CB 0.956 39.996 39.000 0.067 0.000 1.135 74 F HN 0.496 nan 8.300 nan 0.000 0.461 75 H N 5.504 124.738 119.070 0.274 0.000 2.761 75 H HA 0.309 4.915 4.556 0.084 0.000 0.284 75 H C -0.145 175.261 175.328 0.130 0.000 1.105 75 H CA -0.356 55.786 56.048 0.157 0.000 1.352 75 H CB 0.779 30.589 29.762 0.080 0.000 1.423 75 H HN 0.457 nan 8.280 nan 0.000 0.464 76 L N 3.989 125.321 121.223 0.182 0.000 2.349 76 L HA 0.256 4.647 4.340 0.085 0.000 0.275 76 L C 1.196 178.066 176.870 0.000 0.000 1.115 76 L CA -0.660 54.233 54.840 0.089 0.000 0.820 76 L CB 0.686 42.813 42.059 0.115 0.000 1.135 76 L HN 0.486 nan 8.230 nan 0.000 0.445 77 R N 2.062 122.483 120.500 -0.132 0.000 2.537 77 R HA 0.056 4.447 4.340 0.085 0.000 0.280 77 R C 0.231 176.384 176.300 -0.245 0.000 1.058 77 R CA -0.309 55.642 56.100 -0.249 0.000 1.057 77 R CB 0.717 30.739 30.300 -0.463 0.000 0.973 77 R HN 0.650 nan 8.270 nan 0.000 0.438 78 E N 1.371 121.382 120.200 -0.314 0.000 2.268 78 E HA -0.163 4.238 4.350 0.085 0.000 0.195 78 E C 0.468 176.977 176.600 -0.152 0.000 0.995 78 E CA 1.154 57.318 56.400 -0.392 0.000 0.836 78 E CB 0.050 29.526 29.700 -0.374 0.000 0.763 78 E HN 0.741 nan 8.360 nan 0.000 0.491 79 N N 0.427 119.061 118.700 -0.111 0.000 2.251 79 N HA 0.068 4.859 4.740 0.085 0.000 0.217 79 N C -0.289 175.237 175.510 0.027 0.000 1.124 79 N CA -0.067 52.975 53.050 -0.014 0.000 0.843 79 N CB 0.232 38.726 38.487 0.012 0.000 1.024 79 N HN -0.105 nan 8.380 nan 0.000 0.501 80 A N 0.823 123.625 122.820 -0.031 0.000 2.454 80 A HA 0.388 4.759 4.320 0.085 0.000 0.260 80 A C 0.057 177.678 177.584 0.062 0.000 1.106 80 A CA -0.013 52.036 52.037 0.019 0.000 0.780 80 A CB 0.266 19.237 19.000 -0.048 0.000 1.044 80 A HN 0.341 nan 8.150 nan 0.000 0.498 81 K N 1.448 121.900 120.400 0.087 0.000 2.477 81 K HA 0.387 4.758 4.320 0.085 0.000 0.255 81 K C -1.270 175.360 176.600 0.050 0.000 0.952 81 K CA -0.509 55.833 56.287 0.091 0.000 0.826 81 K CB 1.690 34.279 32.500 0.149 0.000 1.331 81 K HN 0.764 nan 8.250 nan 0.000 0.437 82 W N 0.494 121.879 121.300 0.142 0.000 2.141 82 W HA 0.010 4.723 4.660 0.088 0.000 0.354 82 W C 1.728 178.310 176.519 0.105 0.000 1.297 82 W CA -0.055 57.366 57.345 0.126 0.000 1.380 82 W CB 0.589 30.112 29.460 0.106 0.000 1.168 82 W HN 0.721 nan 8.180 nan 0.000 0.639 83 S N -0.510 115.415 115.700 0.375 0.000 2.474 83 S HA -0.221 4.300 4.470 0.085 0.000 0.235 83 S C 0.938 175.647 174.600 0.182 0.000 0.997 83 S CA 1.393 59.722 58.200 0.216 0.000 0.949 83 S CB -0.490 62.808 63.200 0.164 0.000 0.766 83 S HN 0.614 nan 8.310 nan 0.000 0.517 84 D N 0.135 120.660 120.400 0.209 0.000 2.339 84 D HA 0.281 4.972 4.640 0.085 0.000 0.217 84 D C 1.402 177.788 176.300 0.143 0.000 1.050 84 D CA 0.527 54.613 54.000 0.143 0.000 0.856 84 D CB -0.522 40.344 40.800 0.109 0.000 0.922 84 D HN 0.519 nan 8.370 nan 0.000 0.518 85 G N 0.214 109.121 108.800 0.179 0.000 2.217 85 G HA2 -0.274 3.737 3.960 0.085 0.000 0.246 85 G HA3 -0.274 3.737 3.960 0.085 0.000 0.246 85 G C 0.535 175.543 174.900 0.180 0.000 0.990 85 G CA 0.405 45.598 45.100 0.156 0.000 0.627 85 G HN 0.798 nan 8.290 nan 0.000 0.522 86 T N 0.164 114.854 114.554 0.227 0.000 2.913 86 T HA 0.580 4.981 4.350 0.085 0.000 0.297 86 T C -2.277 172.629 174.700 0.342 0.000 1.029 86 T CA -1.245 61.000 62.100 0.242 0.000 1.104 86 T CB 1.986 70.971 68.868 0.196 0.000 0.964 86 T HN 0.096 nan 8.240 nan 0.000 0.532 87 P HA 0.248 nan 4.420 nan 0.000 0.271 87 P C -0.616 176.872 177.300 0.314 0.000 1.216 87 P CA -0.544 62.707 63.100 0.252 0.000 0.776 87 P CB 0.454 32.286 31.700 0.220 0.000 0.881 88 V N 3.412 123.408 119.914 0.137 0.000 2.461 88 V HA 0.338 4.509 4.120 0.085 0.000 0.275 88 V C 0.893 177.090 176.094 0.173 0.000 1.047 88 V CA 0.209 62.536 62.300 0.045 0.000 0.955 88 V CB 0.504 32.192 31.823 -0.225 0.000 0.988 88 V HN 0.729 nan 8.190 nan 0.000 0.471 89 T N 1.797 116.477 114.554 0.210 0.000 2.883 89 T HA 0.682 5.082 4.350 0.085 0.000 0.284 89 T C 1.044 175.817 174.700 0.122 0.000 1.041 89 T CA -0.079 62.102 62.100 0.134 0.000 1.007 89 T CB 1.969 70.918 68.868 0.135 0.000 1.220 89 T HN 0.584 nan 8.240 nan 0.000 0.552 90 A N -0.238 122.559 122.820 -0.038 0.000 2.067 90 A HA -0.037 4.333 4.320 0.085 0.000 0.219 90 A C 2.068 179.620 177.584 -0.053 0.000 1.158 90 A CA 1.042 53.058 52.037 -0.034 0.000 0.661 90 A CB -1.244 17.744 19.000 -0.020 0.000 0.801 90 A HN 0.937 nan 8.150 nan 0.000 0.452 91 H N 0.361 119.510 119.070 0.132 0.000 2.421 91 H HA -0.101 4.507 4.556 0.085 0.000 0.298 91 H C 1.239 176.637 175.328 0.117 0.000 1.087 91 H CA 1.423 57.545 56.048 0.123 0.000 1.330 91 H CB -0.241 29.569 29.762 0.079 0.000 1.388 91 H HN 0.478 nan 8.280 nan 0.000 0.526 92 D N 0.548 121.060 120.400 0.187 0.000 2.117 92 D HA -0.125 4.566 4.640 0.085 0.000 0.197 92 D C 2.044 178.308 176.300 -0.060 0.000 0.987 92 D CA 0.826 54.893 54.000 0.113 0.000 0.829 92 D CB -0.425 40.467 40.800 0.154 0.000 0.961 92 D HN 0.270 nan 8.370 nan 0.000 0.460 93 F N 0.780 120.598 119.950 -0.220 0.000 2.146 93 F HA -0.141 4.436 4.527 0.084 0.000 0.298 93 F C 2.566 178.131 175.800 -0.391 0.000 1.096 93 F CA 0.427 58.041 58.000 -0.643 0.000 1.275 93 F CB -0.662 37.260 39.000 -1.798 0.000 1.008 93 F HN -0.189 nan 8.300 nan 0.000 0.480 94 V N -0.513 119.462 119.914 0.103 0.000 2.255 94 V HA -0.355 3.815 4.120 0.085 0.000 0.247 94 V C 2.095 178.348 176.094 0.264 0.000 1.051 94 V CA 2.211 64.696 62.300 0.309 0.000 1.018 94 V CB -0.933 31.087 31.823 0.329 0.000 0.641 94 V HN 0.430 nan 8.190 nan 0.000 0.445 95 Y N 1.405 121.781 120.300 0.127 0.000 2.128 95 Y HA -0.255 4.346 4.550 0.084 0.000 0.284 95 Y C 2.704 178.687 175.900 0.137 0.000 1.154 95 Y CA 1.961 60.122 58.100 0.103 0.000 1.149 95 Y CB -0.448 38.041 38.460 0.048 0.000 0.976 95 Y HN 0.230 nan 8.280 nan 0.000 0.505 96 S N -0.399 115.374 115.700 0.121 0.000 2.356 96 S HA -0.204 4.317 4.470 0.085 0.000 0.223 96 S C 1.522 176.276 174.600 0.256 0.000 1.032 96 S CA 1.478 59.771 58.200 0.155 0.000 1.005 96 S CB -0.739 62.610 63.200 0.249 0.000 0.867 96 S HN 0.649 nan 8.310 nan 0.000 0.449 97 W N 2.256 123.584 121.300 0.047 0.000 2.425 97 W HA 0.049 4.758 4.660 0.082 0.000 0.277 97 W C 2.431 178.923 176.519 -0.044 0.000 1.231 97 W CA -0.019 57.360 57.345 0.056 0.000 1.248 97 W CB -1.035 28.564 29.460 0.232 0.000 1.117 97 W HN 0.421 nan 8.180 nan 0.000 0.568 98 Q N -0.234 119.656 119.800 0.149 0.000 2.079 98 Q HA -0.169 4.222 4.340 0.085 0.000 0.200 98 Q C 2.307 178.230 176.000 -0.128 0.000 0.974 98 Q CA 1.555 57.371 55.803 0.023 0.000 0.840 98 Q CB -0.412 28.339 28.738 0.022 0.000 0.898 98 Q HN 0.238 nan 8.270 nan 0.000 0.430 99 R N 0.601 120.925 120.500 -0.294 0.000 2.096 99 R HA -0.174 4.216 4.340 0.085 0.000 0.235 99 R C 2.203 178.253 176.300 -0.417 0.000 1.127 99 R CA 1.030 56.912 56.100 -0.363 0.000 0.968 99 R CB -0.230 29.788 30.300 -0.469 0.000 0.861 99 R HN 0.231 nan 8.270 nan 0.000 0.440 100 L N 0.552 121.402 121.223 -0.622 0.000 2.083 100 L HA -0.041 4.350 4.340 0.085 0.000 0.209 100 L C 2.195 178.907 176.870 -0.264 0.000 1.083 100 L CA 2.141 56.611 54.840 -0.616 0.000 0.752 100 L CB -0.526 41.190 42.059 -0.572 0.000 0.899 100 L HN 0.236 nan 8.230 nan 0.000 0.433 101 A N -1.312 121.410 122.820 -0.163 0.000 1.969 101 A HA -0.142 4.229 4.320 0.085 0.000 0.218 101 A C 1.047 178.587 177.584 -0.073 0.000 1.169 101 A CA 0.837 52.821 52.037 -0.087 0.000 0.635 101 A CB -0.779 18.205 19.000 -0.027 0.000 0.810 101 A HN 0.516 nan 8.150 nan 0.000 0.445 102 D N -0.079 120.270 120.400 -0.085 0.000 2.401 102 D HA 0.149 4.840 4.640 0.085 0.000 0.254 102 D C -1.579 174.690 176.300 -0.051 0.000 1.192 102 D CA -2.010 51.956 54.000 -0.058 0.000 0.885 102 D CB 1.072 41.835 40.800 -0.063 0.000 1.147 102 D HN 0.041 nan 8.370 nan 0.000 0.478 103 P HA -0.128 nan 4.420 nan 0.000 0.219 103 P C 0.816 178.104 177.300 -0.020 0.000 1.146 103 P CA 0.773 63.858 63.100 -0.026 0.000 0.808 103 P CB 0.291 31.981 31.700 -0.016 0.000 0.779 104 N N -1.113 117.579 118.700 -0.015 0.000 2.381 104 N HA -0.066 4.725 4.740 0.085 0.000 0.182 104 N C 1.422 176.931 175.510 -0.001 0.000 1.025 104 N CA 1.230 54.277 53.050 -0.004 0.000 0.888 104 N CB -0.941 37.547 38.487 0.003 0.000 0.965 104 N HN 0.188 nan 8.380 nan 0.000 0.438 105 T N 0.538 115.083 114.554 -0.014 0.000 2.995 105 T HA 0.113 4.514 4.350 0.085 0.000 0.269 105 T C 1.039 175.737 174.700 -0.004 0.000 1.091 105 T CA 0.749 62.848 62.100 -0.002 0.000 1.128 105 T CB -0.208 68.639 68.868 -0.036 0.000 0.891 105 T HN 0.367 nan 8.240 nan 0.000 0.492 106 A N 1.748 124.554 122.820 -0.023 0.000 2.640 106 A HA -0.160 4.211 4.320 0.085 0.000 0.300 106 A C 0.940 178.495 177.584 -0.049 0.000 1.499 106 A CA 0.664 52.679 52.037 -0.036 0.000 0.759 106 A CB -2.230 16.752 19.000 -0.030 0.000 1.048 106 A HN 0.494 nan 8.150 nan 0.000 0.450 107 S N 0.299 115.975 115.700 -0.041 0.000 2.549 107 S HA 0.439 4.960 4.470 0.085 0.000 0.283 107 S C -0.060 174.502 174.600 -0.064 0.000 1.320 107 S CA -0.637 57.550 58.200 -0.021 0.000 1.058 107 S CB 0.641 63.839 63.200 -0.003 0.000 0.882 107 S HN 0.451 nan 8.310 nan 0.000 0.498 108 P HA -0.066 nan 4.420 nan 0.000 0.222 108 P C 0.092 177.293 177.300 -0.165 0.000 1.147 108 P CA 1.138 64.116 63.100 -0.203 0.000 0.790 108 P CB -0.042 31.500 31.700 -0.263 0.000 0.780 109 Y N -0.751 119.539 120.300 -0.017 0.000 2.658 109 Y HA 0.452 5.054 4.550 0.086 0.000 0.276 109 Y C 2.275 178.125 175.900 -0.084 0.000 1.167 109 Y CA -0.294 57.797 58.100 -0.016 0.000 1.230 109 Y CB -0.568 37.896 38.460 0.006 0.000 1.144 109 Y HN -0.064 nan 8.280 nan 0.000 0.529 110 A N -0.614 122.207 122.820 0.001 0.000 1.948 110 A HA -0.215 4.156 4.320 0.085 0.000 0.220 110 A C 2.306 179.822 177.584 -0.114 0.000 1.177 110 A CA 2.318 54.317 52.037 -0.063 0.000 0.636 110 A CB -0.669 18.288 19.000 -0.071 0.000 0.815 110 A HN 0.334 nan 8.150 nan 0.000 0.449 111 S N -1.920 113.676 115.700 -0.172 0.000 2.555 111 S HA -0.062 4.459 4.470 0.085 0.000 0.230 111 S C 1.482 175.596 174.600 -0.810 0.000 0.978 111 S CA 0.630 58.612 58.200 -0.362 0.000 0.934 111 S CB -0.495 62.537 63.200 -0.280 0.000 0.766 111 S HN 0.634 nan 8.310 nan 0.000 0.533 112 Y N 2.279 122.180 120.300 -0.665 0.000 2.256 112 Y HA -0.080 4.520 4.550 0.083 0.000 0.288 112 Y C 1.659 177.297 175.900 -0.436 0.000 1.155 112 Y CA 1.041 58.769 58.100 -0.621 0.000 1.203 112 Y CB -0.331 37.983 38.460 -0.242 0.000 0.980 112 Y HN 0.227 nan 8.280 nan 0.000 0.530 113 L N -0.712 120.353 121.223 -0.263 0.000 2.291 113 L HA -0.185 4.206 4.340 0.085 0.000 0.214 113 L C 2.165 178.906 176.870 -0.215 0.000 1.120 113 L CA 0.934 55.645 54.840 -0.216 0.000 0.799 113 L CB -0.441 41.537 42.059 -0.135 0.000 0.925 113 L HN 0.234 nan 8.230 nan 0.000 0.446 114 Q N -1.016 118.624 119.800 -0.267 0.000 2.123 114 Q HA -0.147 4.244 4.340 0.085 0.000 0.199 114 Q C 2.026 177.823 176.000 -0.337 0.000 0.966 114 Q CA 1.139 56.795 55.803 -0.246 0.000 0.845 114 Q CB -0.078 28.588 28.738 -0.121 0.000 0.907 114 Q HN 0.433 nan 8.270 nan 0.000 0.439 115 Y N 0.025 120.142 120.300 -0.304 0.000 2.274 115 Y HA -0.050 4.550 4.550 0.084 0.000 0.290 115 Y C 2.381 178.124 175.900 -0.262 0.000 1.145 115 Y CA 1.090 59.036 58.100 -0.257 0.000 1.203 115 Y CB -0.988 37.364 38.460 -0.179 0.000 0.984 115 Y HN 0.141 nan 8.280 nan 0.000 0.533 116 G N -2.464 106.258 108.800 -0.130 0.000 2.880 116 G HA2 -0.043 3.968 3.960 0.085 0.000 0.209 116 G HA3 -0.043 3.968 3.960 0.085 0.000 0.209 116 G C -0.305 174.636 174.900 0.069 0.000 1.157 116 G CA 0.253 45.396 45.100 0.071 0.000 0.779 116 G HN 0.623 nan 8.290 nan 0.000 0.539 117 H N -0.910 118.170 119.070 0.016 0.000 2.839 117 H HA -0.132 4.475 4.556 0.084 0.000 0.298 117 H C 0.290 175.601 175.328 -0.029 0.000 1.224 117 H CA 0.075 56.122 56.048 -0.002 0.000 1.144 117 H CB -1.802 27.954 29.762 -0.010 0.000 1.372 117 H HN 0.206 nan 8.280 nan 0.000 0.408 118 I N 0.383 120.968 120.570 0.025 0.000 2.752 118 I HA 0.136 4.357 4.170 0.085 0.000 0.287 118 I C 1.541 177.692 176.117 0.057 0.000 1.188 118 I CA 0.382 61.711 61.300 0.050 0.000 1.427 118 I CB -0.024 38.050 38.000 0.123 0.000 1.365 118 I HN 0.450 nan 8.210 nan 0.000 0.585 119 A N 5.768 128.620 122.820 0.053 0.000 2.498 119 A HA 0.130 4.501 4.320 0.085 0.000 0.239 119 A C 1.084 178.698 177.584 0.050 0.000 1.068 119 A CA 0.043 52.109 52.037 0.049 0.000 0.766 119 A CB -0.248 18.773 19.000 0.036 0.000 1.003 119 A HN 0.885 nan 8.150 nan 0.000 0.497 120 N N -0.559 118.168 118.700 0.044 0.000 2.909 120 N HA -0.213 4.578 4.740 0.085 0.000 0.242 120 N C 0.530 176.059 175.510 0.033 0.000 0.975 120 N CA 1.192 54.264 53.050 0.038 0.000 0.921 120 N CB -1.467 37.043 38.487 0.038 0.000 1.112 120 N HN 0.779 nan 8.380 nan 0.000 0.581 121 I N 1.507 122.095 120.570 0.030 0.000 2.286 121 I HA -0.159 4.061 4.170 0.085 0.000 0.248 121 I C 1.665 177.785 176.117 0.004 0.000 1.115 121 I CA 1.766 63.072 61.300 0.011 0.000 1.392 121 I CB -0.079 37.914 38.000 -0.012 0.000 1.065 121 I HN 0.042 nan 8.210 nan 0.000 0.418 122 D N 0.740 121.148 120.400 0.014 0.000 2.104 122 D HA -0.197 4.494 4.640 0.085 0.000 0.194 122 D C 1.825 178.133 176.300 0.014 0.000 0.994 122 D CA 1.578 55.587 54.000 0.016 0.000 0.830 122 D CB -0.426 40.392 40.800 0.030 0.000 0.959 122 D HN 0.378 nan 8.370 nan 0.000 0.452 123 D N -0.134 120.276 120.400 0.018 0.000 2.178 123 D HA -0.048 4.643 4.640 0.085 0.000 0.202 123 D C 2.229 178.536 176.300 0.011 0.000 0.974 123 D CA 0.284 54.293 54.000 0.015 0.000 0.841 123 D CB -0.137 40.675 40.800 0.019 0.000 0.953 123 D HN 0.274 nan 8.370 nan 0.000 0.478 124 I N 0.366 120.943 120.570 0.011 0.000 2.286 124 I HA -0.174 4.047 4.170 0.085 0.000 0.245 124 I C 2.294 178.409 176.117 -0.003 0.000 1.104 124 I CA 0.589 61.893 61.300 0.006 0.000 1.397 124 I CB -0.008 37.997 38.000 0.009 0.000 1.072 124 I HN -0.059 nan 8.210 nan 0.000 0.417 125 I N 0.825 121.390 120.570 -0.008 0.000 2.286 125 I HA -0.267 3.954 4.170 0.085 0.000 0.248 125 I C 2.500 178.613 176.117 -0.007 0.000 1.115 125 I CA 1.280 62.571 61.300 -0.014 0.000 1.392 125 I CB -0.396 37.592 38.000 -0.021 0.000 1.065 125 I HN 0.174 nan 8.210 nan 0.000 0.418 126 A N 0.253 123.072 122.820 -0.000 0.000 2.239 126 A HA 0.199 4.570 4.320 0.085 0.000 0.209 126 A C 1.913 179.499 177.584 0.003 0.000 1.171 126 A CA 0.912 52.951 52.037 0.003 0.000 0.768 126 A CB -0.739 18.266 19.000 0.007 0.000 0.790 126 A HN 0.607 nan 8.150 nan 0.000 0.478 127 G N -0.693 108.109 108.800 0.003 0.000 2.159 127 G HA2 -0.306 3.705 3.960 0.085 0.000 0.256 127 G HA3 -0.306 3.705 3.960 0.085 0.000 0.256 127 G C 0.928 175.832 174.900 0.007 0.000 0.977 127 G CA 0.813 45.916 45.100 0.004 0.000 0.652 127 G HN 0.557 nan 8.290 nan 0.000 0.531 128 K N -0.373 120.032 120.400 0.008 0.000 2.243 128 K HA 0.127 4.498 4.320 0.085 0.000 0.201 128 K C 0.982 177.589 176.600 0.012 0.000 1.051 128 K CA 0.788 57.081 56.287 0.010 0.000 0.970 128 K CB 0.196 32.703 32.500 0.011 0.000 0.755 128 K HN 0.343 nan 8.250 nan 0.000 0.465 129 K N 0.835 121.243 120.400 0.013 0.000 2.426 129 K HA 0.297 4.668 4.320 0.085 0.000 0.251 129 K C -2.752 173.858 176.600 0.016 0.000 0.941 129 K CA -2.255 54.042 56.287 0.016 0.000 0.808 129 K CB 2.145 34.657 32.500 0.020 0.000 1.265 129 K HN -0.180 nan 8.250 nan 0.000 0.432 130 P HA 0.018 nan 4.420 nan 0.000 0.272 130 P C -0.121 177.193 177.300 0.023 0.000 1.240 130 P CA -0.109 63.003 63.100 0.019 0.000 0.791 130 P CB 0.964 32.678 31.700 0.022 0.000 0.978 131 A N 1.697 124.529 122.820 0.020 0.000 2.067 131 A HA -0.121 4.250 4.320 0.085 0.000 0.219 131 A C 1.853 179.464 177.584 0.045 0.000 1.158 131 A CA 2.054 54.105 52.037 0.023 0.000 0.661 131 A CB -1.884 17.117 19.000 0.001 0.000 0.801 131 A HN 0.680 nan 8.150 nan 0.000 0.452 132 T N -2.482 112.101 114.554 0.049 0.000 3.098 132 T HA -0.071 4.330 4.350 0.085 0.000 0.266 132 T C 0.707 175.443 174.700 0.061 0.000 1.145 132 T CA 1.274 63.412 62.100 0.064 0.000 1.092 132 T CB -0.303 68.601 68.868 0.060 0.000 0.908 132 T HN 0.333 nan 8.240 nan 0.000 0.526 133 D N 0.466 120.896 120.400 0.051 0.000 2.349 133 D HA 0.216 4.907 4.640 0.085 0.000 0.224 133 D C 0.545 176.879 176.300 0.056 0.000 1.029 133 D CA -0.218 53.810 54.000 0.047 0.000 0.879 133 D CB -0.308 40.513 40.800 0.036 0.000 0.906 133 D HN 0.338 nan 8.370 nan 0.000 0.528 134 L N 0.728 121.995 121.223 0.073 0.000 2.506 134 L HA 0.199 4.590 4.340 0.085 0.000 0.281 134 L C 1.296 178.221 176.870 0.093 0.000 1.228 134 L CA 0.257 55.153 54.840 0.093 0.000 0.850 134 L CB 0.692 42.831 42.059 0.133 0.000 1.110 134 L HN 0.034 nan 8.230 nan 0.000 0.496 135 G N 5.078 113.931 108.800 0.088 0.000 3.263 135 G HA2 0.410 4.421 3.960 0.085 0.000 0.246 135 G HA3 0.410 4.421 3.960 0.085 0.000 0.246 135 G C -0.480 174.445 174.900 0.042 0.000 0.982 135 G CA 0.404 45.539 45.100 0.058 0.000 1.897 135 G HN 0.745 nan 8.290 nan 0.000 0.624 136 V N -1.998 117.940 119.914 0.040 0.000 2.876 136 V HA 0.959 5.130 4.120 0.085 0.000 0.312 136 V C -0.705 175.361 176.094 -0.046 0.000 1.085 136 V CA -1.464 60.788 62.300 -0.080 0.000 0.945 136 V CB 2.028 33.872 31.823 0.034 0.000 1.017 136 V HN 0.518 nan 8.190 nan 0.000 0.428 137 K N 2.632 122.939 120.400 -0.156 0.000 2.551 137 K HA 0.891 5.262 4.320 0.085 0.000 0.269 137 K C -0.995 175.612 176.600 0.011 0.000 0.949 137 K CA -0.520 55.762 56.287 -0.008 0.000 0.849 137 K CB 2.434 34.935 32.500 0.002 0.000 1.411 137 K HN 1.321 nan 8.250 nan 0.000 0.432 138 A N 3.201 126.080 122.820 0.098 0.000 2.269 138 A HA 0.373 4.744 4.320 0.085 0.000 0.302 138 A C 0.622 178.219 177.584 0.022 0.000 1.266 138 A CA -0.917 51.136 52.037 0.028 0.000 0.894 138 A CB -0.199 18.648 19.000 -0.256 0.000 1.147 138 A HN 0.797 nan 8.150 nan 0.000 0.537 139 L N 1.052 122.281 121.223 0.009 0.000 2.313 139 L HA 0.114 4.505 4.340 0.085 0.000 0.214 139 L C 0.454 177.348 176.870 0.040 0.000 1.119 139 L CA 0.866 55.721 54.840 0.025 0.000 0.809 139 L CB -0.424 41.643 42.059 0.014 0.000 0.933 139 L HN 0.930 nan 8.230 nan 0.000 0.449 140 D N -4.648 115.761 120.400 0.014 0.000 2.779 140 D HA 0.061 4.752 4.640 0.085 0.000 0.331 140 D C -0.046 176.197 176.300 -0.095 0.000 1.331 140 D CA -0.629 53.384 54.000 0.022 0.000 0.866 140 D CB 0.209 41.041 40.800 0.052 0.000 1.409 140 D HN -0.342 nan 8.370 nan 0.000 0.486 141 D N -1.444 118.887 120.400 -0.116 0.000 2.218 141 D HA -0.095 4.596 4.640 0.085 0.000 0.204 141 D C 0.494 176.522 176.300 -0.454 0.000 0.976 141 D CA 1.220 55.032 54.000 -0.313 0.000 0.853 141 D CB -0.054 40.507 40.800 -0.398 0.000 0.939 141 D HN 0.390 nan 8.370 nan 0.000 0.481 142 H N -1.119 117.972 119.070 0.036 0.000 2.486 142 H HA 0.301 4.908 4.556 0.085 0.000 0.284 142 H C -0.203 175.162 175.328 0.061 0.000 1.103 142 H CA 0.113 56.189 56.048 0.048 0.000 1.089 142 H CB 0.417 30.214 29.762 0.058 0.000 1.603 142 H HN -0.129 nan 8.280 nan 0.000 0.557 143 T N 1.324 115.937 114.554 0.098 0.000 2.949 143 T HA 0.198 4.598 4.350 0.085 0.000 0.300 143 T C -1.164 173.594 174.700 0.098 0.000 0.988 143 T CA -0.517 61.632 62.100 0.081 0.000 0.993 143 T CB 1.225 70.132 68.868 0.065 0.000 0.984 143 T HN 0.043 nan 8.240 nan 0.000 0.442 144 F N 3.080 122.993 119.950 -0.062 0.000 2.426 144 F HA 0.574 5.151 4.527 0.084 0.000 0.348 144 F C 0.065 175.895 175.800 0.050 0.000 1.124 144 F CA -1.172 56.790 58.000 -0.064 0.000 1.008 144 F CB 1.044 39.923 39.000 -0.203 0.000 1.139 144 F HN 0.518 nan 8.300 nan 0.000 0.452 145 E N 5.683 125.636 120.200 -0.412 0.000 2.176 145 E HA 0.568 4.969 4.350 0.085 0.000 0.267 145 E C -1.846 174.501 176.600 -0.422 0.000 0.893 145 E CA -0.692 55.536 56.400 -0.286 0.000 0.761 145 E CB 1.820 31.425 29.700 -0.158 0.000 1.133 145 E HN 0.495 nan 8.360 nan 0.000 0.409 146 V N 3.525 123.343 119.914 -0.160 0.000 2.495 146 V HA 0.371 4.542 4.120 0.085 0.000 0.298 146 V C -0.242 175.865 176.094 0.021 0.000 1.031 146 V CA -0.634 61.621 62.300 -0.075 0.000 0.871 146 V CB 1.976 33.916 31.823 0.195 0.000 0.988 146 V HN 0.723 nan 8.190 nan 0.000 0.432 147 T N 6.386 120.936 114.554 -0.007 0.000 2.786 147 T HA 0.615 5.016 4.350 0.085 0.000 0.283 147 T C -0.312 174.386 174.700 -0.004 0.000 0.992 147 T CA -0.280 61.820 62.100 0.000 0.000 0.954 147 T CB 0.682 69.545 68.868 -0.009 0.000 0.934 147 T HN 0.339 nan 8.240 nan 0.000 0.440 148 L N 2.180 123.397 121.223 -0.011 0.000 2.375 148 L HA 0.419 4.810 4.340 0.085 0.000 0.268 148 L C 1.621 178.504 176.870 0.022 0.000 1.058 148 L CA -0.779 54.051 54.840 -0.017 0.000 0.803 148 L CB 1.403 43.429 42.059 -0.056 0.000 1.212 148 L HN 0.724 nan 8.230 nan 0.000 0.451 149 S N -0.588 115.141 115.700 0.048 0.000 2.562 149 S HA 0.042 4.563 4.470 0.085 0.000 0.221 149 S C 0.216 174.822 174.600 0.011 0.000 0.975 149 S CA -0.112 58.112 58.200 0.039 0.000 0.918 149 S CB -0.321 62.919 63.200 0.066 0.000 0.772 149 S HN 0.784 nan 8.310 nan 0.000 0.531 150 E N -0.531 119.664 120.200 -0.009 0.000 2.416 150 E HA 0.450 4.851 4.350 0.085 0.000 0.280 150 E C -3.585 173.010 176.600 -0.009 0.000 1.055 150 E CA -2.622 53.756 56.400 -0.036 0.000 0.825 150 E CB 0.380 30.015 29.700 -0.108 0.000 1.312 150 E HN -0.065 nan 8.360 nan 0.000 0.452 151 P HA 0.113 nan 4.420 nan 0.000 0.271 151 P C -0.732 176.600 177.300 0.053 0.000 1.220 151 P CA -0.275 62.910 63.100 0.141 0.000 0.768 151 P CB 0.671 32.495 31.700 0.207 0.000 0.848 152 V N 6.806 126.789 119.914 0.114 0.000 2.380 152 V HA 0.175 4.346 4.120 0.085 0.000 0.272 152 V C -1.710 174.355 176.094 -0.048 0.000 1.011 152 V CA -1.305 60.906 62.300 -0.148 0.000 0.826 152 V CB 1.610 33.303 31.823 -0.216 0.000 1.040 152 V HN 0.401 nan 8.190 nan 0.000 0.441 153 P HA -0.121 nan 4.420 nan 0.000 0.218 153 P C 1.012 178.390 177.300 0.129 0.000 1.149 153 P CA 1.252 64.140 63.100 -0.353 0.000 0.817 153 P CB -0.000 31.329 31.700 -0.618 0.000 0.785 154 Y N -4.332 116.010 120.300 0.070 0.000 2.461 154 Y HA 0.311 4.911 4.550 0.084 0.000 0.277 154 Y C 1.732 177.469 175.900 -0.271 0.000 1.182 154 Y CA -0.983 57.070 58.100 -0.079 0.000 1.276 154 Y CB -1.484 36.937 38.460 -0.065 0.000 1.087 154 Y HN -0.189 nan 8.280 nan 0.000 0.519 155 F N 2.418 122.055 119.950 -0.522 0.000 2.091 155 F HA -0.297 4.283 4.527 0.088 0.000 0.299 155 F C 2.422 177.847 175.800 -0.625 0.000 1.103 155 F CA 1.887 59.486 58.000 -0.669 0.000 1.228 155 F CB -0.862 37.584 39.000 -0.923 0.000 0.984 155 F HN 0.305 nan 8.300 nan 0.000 0.477 156 Y N 0.148 120.008 120.300 -0.734 0.000 2.315 156 Y HA -0.131 4.467 4.550 0.080 0.000 0.288 156 Y C 2.018 177.707 175.900 -0.352 0.000 1.154 156 Y CA 1.522 59.291 58.100 -0.553 0.000 1.229 156 Y CB -1.431 36.908 38.460 -0.202 0.000 0.980 156 Y HN 0.043 nan 8.280 nan 0.000 0.540 157 K N 0.156 119.961 120.400 -0.992 0.000 2.209 157 K HA -0.090 4.280 4.320 0.085 0.000 0.204 157 K C 1.637 178.057 176.600 -0.299 0.000 1.048 157 K CA 1.297 57.270 56.287 -0.523 0.000 0.940 157 K CB -0.232 32.042 32.500 -0.377 0.000 0.729 157 K HN 0.280 nan 8.250 nan 0.000 0.451 158 L N 0.661 121.565 121.223 -0.532 0.000 2.201 158 L HA -0.110 4.281 4.340 0.085 0.000 0.212 158 L C 1.696 178.497 176.870 -0.116 0.000 1.105 158 L CA 1.362 55.946 54.840 -0.426 0.000 0.775 158 L CB -0.329 41.254 42.059 -0.794 0.000 0.913 158 L HN 0.144 nan 8.230 nan 0.000 0.440 159 L N -0.696 120.379 121.223 -0.247 0.000 2.622 159 L HA -0.054 4.337 4.340 0.085 0.000 0.233 159 L C 1.952 178.833 176.870 0.019 0.000 1.156 159 L CA 0.197 54.959 54.840 -0.129 0.000 0.866 159 L CB -0.664 41.226 42.059 -0.282 0.000 0.980 159 L HN 0.258 nan 8.230 nan 0.000 0.448 160 V N -4.886 115.072 119.914 0.073 0.000 3.541 160 V HA 0.020 4.191 4.120 0.085 0.000 0.267 160 V C 1.287 177.452 176.094 0.119 0.000 1.213 160 V CA 0.014 62.394 62.300 0.134 0.000 1.149 160 V CB -0.897 31.030 31.823 0.172 0.000 0.822 160 V HN 0.339 nan 8.190 nan 0.000 0.462 161 H N 1.619 120.666 119.070 -0.039 0.000 2.629 161 H HA 0.235 4.841 4.556 0.083 0.000 0.357 161 H C -1.816 173.373 175.328 -0.231 0.000 1.121 161 H CA -1.303 54.617 56.048 -0.213 0.000 1.406 161 H CB 2.148 31.633 29.762 -0.461 0.000 1.456 161 H HN 0.098 nan 8.280 nan 0.000 0.579 162 P HA -0.168 nan 4.420 nan 0.000 0.218 162 P C 1.548 178.662 177.300 -0.310 0.000 1.149 162 P CA 1.770 64.617 63.100 -0.422 0.000 0.817 162 P CB 0.117 31.541 31.700 -0.460 0.000 0.785 163 S N -0.788 114.672 115.700 -0.401 0.000 2.442 163 S HA -0.100 4.421 4.470 0.085 0.000 0.236 163 S C 1.488 176.063 174.600 -0.042 0.000 1.007 163 S CA 1.400 59.512 58.200 -0.146 0.000 0.965 163 S CB -1.530 61.526 63.200 -0.240 0.000 0.773 163 S HN 0.144 nan 8.310 nan 0.000 0.504 164 V N -1.094 118.786 119.914 -0.056 0.000 3.177 164 V HA 0.444 4.615 4.120 0.085 0.000 0.342 164 V C 0.324 176.665 176.094 0.412 0.000 1.379 164 V CA -0.687 61.639 62.300 0.044 0.000 1.191 164 V CB -0.658 31.046 31.823 -0.200 0.000 1.167 164 V HN 0.263 nan 8.190 nan 0.000 0.471 165 S N 3.388 119.212 115.700 0.206 0.000 2.617 165 S HA 0.469 4.990 4.470 0.085 0.000 0.269 165 S C -2.216 172.421 174.600 0.063 0.000 1.292 165 S CA -0.534 57.776 58.200 0.184 0.000 1.010 165 S CB 1.092 64.357 63.200 0.109 0.000 0.944 165 S HN 0.499 nan 8.310 nan 0.000 0.536 166 P HA 0.319 nan 4.420 nan 0.000 0.277 166 P C -0.956 176.401 177.300 0.095 0.000 1.240 166 P CA -0.425 62.552 63.100 -0.206 0.000 0.798 166 P CB 0.779 32.138 31.700 -0.567 0.000 0.979 167 V N -1.548 118.413 119.914 0.079 0.000 2.823 167 V HA 0.646 4.817 4.120 0.085 0.000 0.312 167 V C -2.699 173.304 176.094 -0.152 0.000 1.072 167 V CA -3.052 59.194 62.300 -0.090 0.000 0.937 167 V CB 1.784 33.353 31.823 -0.423 0.000 1.013 167 V HN 0.356 nan 8.190 nan 0.000 0.430 168 P HA 0.274 nan 4.420 nan 0.000 0.284 168 P C 0.267 177.200 177.300 -0.612 0.000 1.343 168 P CA -0.264 62.353 63.100 -0.805 0.000 0.826 168 P CB 1.440 32.563 31.700 -0.962 0.000 0.956 169 K N 3.326 123.359 120.400 -0.612 0.000 2.074 169 K HA -0.200 4.171 4.320 0.085 0.000 0.209 169 K C 1.864 178.163 176.600 -0.501 0.000 1.048 169 K CA 2.407 58.211 56.287 -0.805 0.000 0.926 169 K CB -0.231 31.563 32.500 -1.177 0.000 0.713 169 K HN 0.440 nan 8.250 nan 0.000 0.444 170 S N 0.160 115.620 115.700 -0.401 0.000 2.368 170 S HA -0.130 4.391 4.470 0.085 0.000 0.225 170 S C 2.196 176.684 174.600 -0.186 0.000 1.030 170 S CA 1.013 59.054 58.200 -0.264 0.000 0.999 170 S CB -0.432 62.642 63.200 -0.210 0.000 0.844 170 S HN 0.422 nan 8.310 nan 0.000 0.459 171 A N 1.494 124.226 122.820 -0.147 0.000 1.897 171 A HA 0.149 4.520 4.320 0.085 0.000 0.215 171 A C 2.426 180.067 177.584 0.095 0.000 1.181 171 A CA 1.345 53.458 52.037 0.126 0.000 0.620 171 A CB -1.103 18.010 19.000 0.187 0.000 0.821 171 A HN 0.420 nan 8.150 nan 0.000 0.443 172 V N 0.224 119.964 119.914 -0.290 0.000 2.255 172 V HA -0.314 3.857 4.120 0.085 0.000 0.247 172 V C 2.473 178.519 176.094 -0.080 0.000 1.051 172 V CA 2.491 64.575 62.300 -0.360 0.000 1.018 172 V CB -0.822 30.717 31.823 -0.473 0.000 0.641 172 V HN 0.645 nan 8.190 nan 0.000 0.445 173 E N -0.390 119.734 120.200 -0.127 0.000 2.072 173 E HA -0.254 4.147 4.350 0.085 0.000 0.191 173 E C 2.291 178.817 176.600 -0.123 0.000 0.985 173 E CA 1.374 57.716 56.400 -0.096 0.000 0.801 173 E CB -0.112 29.511 29.700 -0.129 0.000 0.750 173 E HN 0.549 nan 8.360 nan 0.000 0.452 174 K N -0.024 120.242 120.400 -0.223 0.000 2.103 174 K HA -0.081 4.290 4.320 0.085 0.000 0.204 174 K C 1.110 177.395 176.600 -0.525 0.000 1.052 174 K CA 1.071 57.088 56.287 -0.449 0.000 0.945 174 K CB 0.125 32.209 32.500 -0.693 0.000 0.722 174 K HN 0.026 nan 8.250 nan 0.000 0.443 175 F N 0.041 120.033 119.950 0.071 0.000 2.704 175 F HA 0.330 4.908 4.527 0.085 0.000 0.304 175 F C 1.415 177.303 175.800 0.147 0.000 1.094 175 F CA 0.188 58.257 58.000 0.114 0.000 1.275 175 F CB 0.475 39.572 39.000 0.162 0.000 1.073 175 F HN 0.266 nan 8.300 nan 0.000 0.586 176 G N 1.971 110.936 108.800 0.276 0.000 2.622 176 G HA2 -0.476 3.535 3.960 0.085 0.000 0.307 176 G HA3 -0.476 3.535 3.960 0.085 0.000 0.307 176 G C 0.775 175.897 174.900 0.371 0.000 1.226 176 G CA 0.886 46.135 45.100 0.249 0.000 0.997 176 G HN 0.397 nan 8.290 nan 0.000 0.551 177 D N 0.544 121.095 120.400 0.252 0.000 2.378 177 D HA 0.045 4.736 4.640 0.085 0.000 0.222 177 D C 1.692 178.075 176.300 0.139 0.000 0.980 177 D CA 1.498 55.623 54.000 0.208 0.000 0.907 177 D CB -0.077 40.792 40.800 0.116 0.000 0.899 177 D HN 0.593 nan 8.370 nan 0.000 0.527 178 K N 0.332 120.839 120.400 0.178 0.000 2.410 178 K HA 0.078 4.449 4.320 0.085 0.000 0.200 178 K C 1.246 177.908 176.600 0.105 0.000 1.023 178 K CA -0.312 56.029 56.287 0.090 0.000 1.149 178 K CB -0.080 32.475 32.500 0.092 0.000 0.859 178 K HN 0.412 nan 8.250 nan 0.000 0.514 179 W N 1.571 122.948 121.300 0.127 0.000 2.374 179 W HA -0.163 4.547 4.660 0.083 0.000 0.288 179 W C 0.997 177.554 176.519 0.064 0.000 1.218 179 W CA 1.569 58.983 57.345 0.116 0.000 1.245 179 W CB -0.969 28.602 29.460 0.185 0.000 1.126 179 W HN -0.045 nan 8.180 nan 0.000 0.545 180 T N -0.688 113.546 114.554 -0.533 0.000 3.148 180 T HA 0.005 4.406 4.350 0.085 0.000 0.253 180 T C 0.869 175.533 174.700 -0.059 0.000 1.134 180 T CA 0.114 61.928 62.100 -0.476 0.000 1.051 180 T CB -0.192 68.333 68.868 -0.573 0.000 0.959 180 T HN -0.053 nan 8.240 nan 0.000 0.525 181 Q N 1.800 121.569 119.800 -0.052 0.000 2.392 181 Q HA 0.205 4.596 4.340 0.085 0.000 0.262 181 Q C -1.623 174.373 176.000 -0.007 0.000 1.003 181 Q CA -2.182 53.617 55.803 -0.006 0.000 0.888 181 Q CB 1.071 29.753 28.738 -0.092 0.000 1.260 181 Q HN 0.128 nan 8.270 nan 0.000 0.435 182 P HA -0.199 nan 4.420 nan 0.000 0.216 182 P C 0.645 177.933 177.300 -0.019 0.000 1.154 182 P CA 2.149 65.265 63.100 0.027 0.000 0.865 182 P CB 0.172 31.902 31.700 0.050 0.000 0.789 183 A N -1.167 121.617 122.820 -0.061 0.000 2.119 183 A HA -0.131 4.240 4.320 0.085 0.000 0.217 183 A C 1.876 179.356 177.584 -0.172 0.000 1.153 183 A CA 1.488 53.471 52.037 -0.090 0.000 0.692 183 A CB -0.779 18.164 19.000 -0.094 0.000 0.799 183 A HN 0.166 nan 8.150 nan 0.000 0.458 184 N N -1.131 117.408 118.700 -0.269 0.000 2.407 184 N HA 0.177 4.968 4.740 0.085 0.000 0.182 184 N C 0.503 175.969 175.510 -0.073 0.000 1.079 184 N CA -0.179 52.602 53.050 -0.449 0.000 0.882 184 N CB 0.107 38.013 38.487 -0.969 0.000 1.106 184 N HN 0.504 nan 8.380 nan 0.000 0.461 185 I N 1.824 122.411 120.570 0.028 0.000 2.813 185 I HA -0.025 4.196 4.170 0.085 0.000 0.287 185 I C -0.667 175.570 176.117 0.200 0.000 1.196 185 I CA 0.134 61.555 61.300 0.202 0.000 1.421 185 I CB 0.649 38.712 38.000 0.106 0.000 1.365 185 I HN -0.294 nan 8.210 nan 0.000 0.591 186 V N 5.785 125.882 119.914 0.305 0.000 2.577 186 V HA 0.468 4.639 4.120 0.085 0.000 0.303 186 V C -0.189 176.165 176.094 0.434 0.000 1.042 186 V CA -0.452 61.995 62.300 0.245 0.000 0.872 186 V CB 1.964 33.822 31.823 0.059 0.000 0.998 186 V HN 0.886 nan 8.190 nan 0.000 0.423 187 T N 0.058 114.846 114.554 0.389 0.000 2.901 187 T HA 0.490 4.891 4.350 0.085 0.000 0.293 187 T C 0.092 174.979 174.700 0.313 0.000 1.084 187 T CA -0.646 61.604 62.100 0.250 0.000 1.008 187 T CB 2.136 70.845 68.868 -0.265 0.000 1.170 187 T HN 0.640 nan 8.240 nan 0.000 0.509 188 N N -0.498 118.228 118.700 0.044 0.000 2.160 188 N HA 0.219 5.010 4.740 0.085 0.000 0.226 188 N C 0.599 176.093 175.510 -0.026 0.000 1.256 188 N CA -0.322 52.657 53.050 -0.118 0.000 0.890 188 N CB 0.416 38.510 38.487 -0.655 0.000 1.116 188 N HN 0.826 nan 8.380 nan 0.000 0.517 189 G N 0.025 108.741 108.800 -0.140 0.000 2.510 189 G HA2 0.513 4.524 3.960 0.085 0.000 0.280 189 G HA3 0.513 4.524 3.960 0.085 0.000 0.280 189 G C 0.839 175.334 174.900 -0.676 0.000 1.386 189 G CA -0.008 44.905 45.100 -0.312 0.000 1.047 189 G HN 0.209 nan 8.290 nan 0.000 0.527 190 A N -1.698 120.515 122.820 -1.011 0.000 2.067 190 A HA 0.257 4.628 4.320 0.085 0.000 0.219 190 A C 0.430 177.497 177.584 -0.862 0.000 1.158 190 A CA 0.924 52.288 52.037 -1.123 0.000 0.661 190 A CB -0.349 18.119 19.000 -0.886 0.000 0.801 190 A HN 0.462 nan 8.150 nan 0.000 0.452 191 Y N -1.030 119.126 120.300 -0.241 0.000 2.630 191 Y HA 0.577 5.175 4.550 0.081 0.000 0.337 191 Y C 0.189 176.008 175.900 -0.134 0.000 1.051 191 Y CA -0.981 57.037 58.100 -0.137 0.000 1.121 191 Y CB 1.561 39.960 38.460 -0.102 0.000 1.299 191 Y HN -0.041 nan 8.280 nan 0.000 0.498 192 K N 1.075 121.518 120.400 0.071 0.000 2.395 192 K HA 0.539 4.910 4.320 0.085 0.000 0.247 192 K C -1.808 174.804 176.600 0.021 0.000 0.973 192 K CA -1.227 55.068 56.287 0.014 0.000 0.828 192 K CB 2.561 35.078 32.500 0.028 0.000 1.272 192 K HN 0.391 nan 8.250 nan 0.000 0.439 193 L N 2.339 123.554 121.223 -0.014 0.000 2.313 193 L HA 0.179 4.570 4.340 0.085 0.000 0.282 193 L C 0.965 177.848 176.870 0.022 0.000 1.092 193 L CA 0.609 55.441 54.840 -0.014 0.000 0.831 193 L CB 0.692 42.728 42.059 -0.038 0.000 1.159 193 L HN 0.744 nan 8.230 nan 0.000 0.442 194 K N 3.443 123.861 120.400 0.031 0.000 2.172 194 K HA 0.228 4.599 4.320 0.085 0.000 0.203 194 K C -0.154 176.477 176.600 0.052 0.000 1.040 194 K CA 0.275 56.586 56.287 0.040 0.000 0.974 194 K CB 0.424 32.947 32.500 0.039 0.000 0.857 194 K HN 0.741 nan 8.250 nan 0.000 0.464 195 N N -0.740 118.000 118.700 0.066 0.000 2.329 195 N HA 0.127 4.918 4.740 0.085 0.000 0.282 195 N C -2.057 173.564 175.510 0.186 0.000 1.198 195 N CA -0.498 52.613 53.050 0.101 0.000 0.790 195 N CB 1.596 40.130 38.487 0.077 0.000 1.579 195 N HN 0.103 nan 8.380 nan 0.000 0.475 196 W N 2.327 123.612 121.300 -0.025 0.000 2.740 196 W HA 0.433 5.146 4.660 0.088 0.000 0.316 196 W C -2.016 174.488 176.519 -0.026 0.000 1.020 196 W CA -0.655 56.672 57.345 -0.029 0.000 1.278 196 W CB 0.366 29.799 29.460 -0.046 0.000 1.224 196 W HN 0.110 nan 8.180 nan 0.000 0.393 197 V N 6.804 126.897 119.914 0.298 0.000 2.313 197 V HA 0.236 4.407 4.120 0.085 0.000 0.278 197 V C 0.397 176.563 176.094 0.120 0.000 1.017 197 V CA -1.038 61.319 62.300 0.095 0.000 0.823 197 V CB 0.999 32.864 31.823 0.070 0.000 1.010 197 V HN 0.197 nan 8.190 nan 0.000 0.443 198 V N 5.582 125.462 119.914 -0.057 0.000 2.644 198 V HA -0.007 4.164 4.120 0.085 0.000 0.305 198 V C 1.267 177.390 176.094 0.048 0.000 1.053 198 V CA 0.971 63.270 62.300 -0.003 0.000 1.186 198 V CB -0.628 31.114 31.823 -0.136 0.000 0.895 198 V HN 1.157 nan 8.190 nan 0.000 0.490 199 N N 1.790 120.546 118.700 0.093 0.000 2.800 199 N HA -0.216 4.575 4.740 0.085 0.000 0.250 199 N C 1.026 176.567 175.510 0.051 0.000 1.078 199 N CA 1.124 54.211 53.050 0.061 0.000 0.804 199 N CB -0.444 38.063 38.487 0.033 0.000 1.135 199 N HN 0.925 nan 8.380 nan 0.000 0.565 200 E N 0.187 120.430 120.200 0.073 0.000 3.441 200 E HA 0.164 4.565 4.350 0.085 0.000 0.195 200 E C -0.093 176.545 176.600 0.063 0.000 1.172 200 E CA 0.074 56.507 56.400 0.055 0.000 1.457 200 E CB 0.847 30.575 29.700 0.046 0.000 1.388 200 E HN 0.355 nan 8.360 nan 0.000 0.551 201 R N 0.056 120.616 120.500 0.100 0.000 2.690 201 R HA 0.466 4.857 4.340 0.085 0.000 0.269 201 R C -1.645 174.730 176.300 0.125 0.000 1.037 201 R CA -0.697 55.455 56.100 0.087 0.000 0.877 201 R CB 0.620 30.950 30.300 0.051 0.000 1.255 201 R HN 0.004 nan 8.270 nan 0.000 0.467 202 I N 2.150 122.758 120.570 0.063 0.000 2.418 202 I HA 0.372 4.593 4.170 0.085 0.000 0.287 202 I C -0.816 175.315 176.117 0.024 0.000 1.008 202 I CA -1.219 60.079 61.300 -0.003 0.000 1.104 202 I CB 2.284 40.178 38.000 -0.176 0.000 1.264 202 I HN 0.317 nan 8.210 nan 0.000 0.438 203 V N 7.340 127.266 119.914 0.020 0.000 2.448 203 V HA 0.488 4.659 4.120 0.085 0.000 0.295 203 V C -0.038 176.060 176.094 0.006 0.000 1.025 203 V CA -0.537 61.767 62.300 0.008 0.000 0.859 203 V CB 1.869 33.702 31.823 0.017 0.000 0.988 203 V HN 0.474 nan 8.190 nan 0.000 0.431 204 L N 4.930 126.149 121.223 -0.006 0.000 2.334 204 L HA 0.737 5.128 4.340 0.085 0.000 0.273 204 L C -0.006 176.918 176.870 0.091 0.000 1.013 204 L CA -0.549 54.304 54.840 0.022 0.000 0.816 204 L CB 1.977 44.017 42.059 -0.030 0.000 1.278 204 L HN 0.794 nan 8.230 nan 0.000 0.431 205 E N 2.083 122.383 120.200 0.167 0.000 2.312 205 E HA 0.405 4.806 4.350 0.085 0.000 0.267 205 E C -0.812 175.930 176.600 0.237 0.000 0.894 205 E CA -1.108 55.408 56.400 0.194 0.000 0.773 205 E CB 2.184 31.941 29.700 0.094 0.000 1.241 205 E HN 0.456 nan 8.360 nan 0.000 0.432 206 R N 1.621 122.212 120.500 0.152 0.000 2.566 206 R HA -0.106 4.285 4.340 0.085 0.000 0.273 206 R C -0.616 175.609 176.300 -0.125 0.000 0.981 206 R CA 0.234 56.241 56.100 -0.156 0.000 1.091 206 R CB 0.213 30.457 30.300 -0.093 0.000 0.924 206 R HN 0.596 nan 8.270 nan 0.000 0.411 207 N N 5.891 124.458 118.700 -0.220 0.000 2.485 207 N HA 0.193 4.984 4.740 0.085 0.000 0.243 207 N C -1.996 173.496 175.510 -0.031 0.000 0.987 207 N CA -2.362 50.638 53.050 -0.083 0.000 0.940 207 N CB 1.497 39.932 38.487 -0.086 0.000 1.122 207 N HN 0.366 nan 8.380 nan 0.000 0.509 208 P HA -0.107 nan 4.420 nan 0.000 0.222 208 P C 0.507 177.833 177.300 0.043 0.000 1.147 208 P CA 1.035 64.144 63.100 0.015 0.000 0.790 208 P CB 0.486 32.197 31.700 0.018 0.000 0.780 209 Q N -1.615 118.229 119.800 0.074 0.000 2.432 209 Q HA -0.033 4.358 4.340 0.085 0.000 0.205 209 Q C 0.558 176.637 176.000 0.132 0.000 0.945 209 Q CA -0.044 55.819 55.803 0.101 0.000 0.924 209 Q CB -0.754 28.061 28.738 0.128 0.000 1.016 209 Q HN 0.339 nan 8.270 nan 0.000 0.503 210 Y N 2.467 122.746 120.300 -0.035 0.000 2.717 210 Y HA -0.185 4.413 4.550 0.080 0.000 0.330 210 Y C 1.348 177.217 175.900 -0.052 0.000 1.217 210 Y CA -0.555 57.499 58.100 -0.077 0.000 1.506 210 Y CB 0.288 38.620 38.460 -0.214 0.000 1.268 210 Y HN 0.244 nan 8.280 nan 0.000 0.561 211 W N 4.135 125.127 121.300 -0.513 0.000 2.342 211 W HA -0.201 4.508 4.660 0.081 0.000 0.297 211 W C 0.230 176.434 176.519 -0.524 0.000 1.213 211 W CA 1.403 58.481 57.345 -0.445 0.000 1.251 211 W CB -0.363 28.885 29.460 -0.353 0.000 1.136 211 W HN 0.536 nan 8.180 nan 0.000 0.526 212 D N 0.692 119.957 120.400 -1.891 0.000 2.427 212 D HA -0.015 4.675 4.640 0.085 0.000 0.224 212 D C 1.464 177.432 176.300 -0.553 0.000 1.157 212 D CA 0.034 53.260 54.000 -1.291 0.000 0.828 212 D CB -0.623 39.041 40.800 -1.892 0.000 0.974 212 D HN 0.002 nan 8.370 nan 0.000 0.498 213 N N 0.495 118.998 118.700 -0.329 0.000 2.137 213 N HA -0.218 4.573 4.740 0.085 0.000 0.190 213 N C 1.692 177.155 175.510 -0.078 0.000 1.017 213 N CA 1.697 54.700 53.050 -0.078 0.000 0.859 213 N CB -0.051 38.413 38.487 -0.039 0.000 1.002 213 N HN 0.166 nan 8.380 nan 0.000 0.428 214 A N 0.133 122.900 122.820 -0.088 0.000 2.024 214 A HA -0.148 4.223 4.320 0.085 0.000 0.220 214 A C 1.910 179.466 177.584 -0.047 0.000 1.164 214 A CA 1.474 53.480 52.037 -0.053 0.000 0.643 214 A CB -0.328 18.648 19.000 -0.041 0.000 0.806 214 A HN 0.430 nan 8.150 nan 0.000 0.451 215 K N -0.553 119.807 120.400 -0.066 0.000 2.393 215 K HA 0.070 4.441 4.320 0.085 0.000 0.193 215 K C -0.160 176.435 176.600 -0.008 0.000 1.026 215 K CA 0.119 56.383 56.287 -0.038 0.000 1.064 215 K CB 0.160 32.630 32.500 -0.051 0.000 0.833 215 K HN 0.299 nan 8.250 nan 0.000 0.521 216 T N 0.936 115.481 114.554 -0.016 0.000 2.901 216 T HA 0.063 4.464 4.350 0.085 0.000 0.301 216 T C 1.255 175.977 174.700 0.037 0.000 1.012 216 T CA -0.147 61.957 62.100 0.007 0.000 1.135 216 T CB 1.721 70.543 68.868 -0.077 0.000 0.936 216 T HN -0.181 nan 8.240 nan 0.000 0.539 217 V N 2.642 122.614 119.914 0.096 0.000 3.013 217 V HA 0.179 4.350 4.120 0.085 0.000 0.238 217 V C 0.923 177.096 176.094 0.132 0.000 1.161 217 V CA 0.114 62.479 62.300 0.108 0.000 1.170 217 V CB 0.177 32.087 31.823 0.146 0.000 0.917 217 V HN 0.715 nan 8.190 nan 0.000 0.478 218 I N 2.758 123.439 120.570 0.185 0.000 2.533 218 I HA 0.089 4.310 4.170 0.085 0.000 0.284 218 I C 0.951 177.206 176.117 0.230 0.000 1.109 218 I CA 0.565 61.977 61.300 0.187 0.000 1.412 218 I CB 0.515 38.619 38.000 0.172 0.000 1.396 218 I HN 0.320 nan 8.210 nan 0.000 0.543 219 N N 4.411 123.204 118.700 0.155 0.000 2.415 219 N HA -0.016 4.775 4.740 0.085 0.000 0.176 219 N C 0.432 176.054 175.510 0.187 0.000 1.042 219 N CA 0.457 53.596 53.050 0.148 0.000 0.902 219 N CB 0.645 39.178 38.487 0.077 0.000 0.986 219 N HN 0.657 nan 8.380 nan 0.000 0.447 220 Q N 0.416 120.292 119.800 0.128 0.000 2.320 220 Q HA 0.425 4.816 4.340 0.085 0.000 0.272 220 Q C -2.142 173.821 176.000 -0.062 0.000 1.023 220 Q CA -0.463 55.374 55.803 0.057 0.000 0.855 220 Q CB 2.439 31.194 28.738 0.028 0.000 1.367 220 Q HN -0.114 nan 8.270 nan 0.000 0.406 221 V N 2.758 122.569 119.914 -0.171 0.000 2.709 221 V HA 0.696 4.867 4.120 0.085 0.000 0.308 221 V C -1.288 174.653 176.094 -0.256 0.000 1.062 221 V CA -0.063 62.062 62.300 -0.291 0.000 0.901 221 V CB 2.396 33.930 31.823 -0.481 0.000 1.003 221 V HN 0.907 nan 8.190 nan 0.000 0.425 222 T N 6.633 121.021 114.554 -0.278 0.000 2.794 222 T HA 0.580 4.981 4.350 0.085 0.000 0.280 222 T C -1.304 173.194 174.700 -0.336 0.000 0.987 222 T CA 0.074 62.055 62.100 -0.198 0.000 0.993 222 T CB 0.904 69.706 68.868 -0.111 0.000 0.939 222 T HN 0.553 nan 8.240 nan 0.000 0.449 223 Y N 2.647 122.879 120.300 -0.113 0.000 2.331 223 Y HA 0.524 5.123 4.550 0.082 0.000 0.338 223 Y C 0.182 176.027 175.900 -0.091 0.000 0.976 223 Y CA -0.872 57.158 58.100 -0.117 0.000 1.137 223 Y CB 0.813 39.179 38.460 -0.157 0.000 1.172 223 Y HN 0.418 nan 8.280 nan 0.000 0.478 224 L N 6.079 127.322 121.223 0.033 0.000 2.387 224 L HA 0.525 4.916 4.340 0.085 0.000 0.266 224 L C -1.936 174.923 176.870 -0.017 0.000 1.059 224 L CA -1.912 52.934 54.840 0.010 0.000 0.801 224 L CB 1.730 43.783 42.059 -0.010 0.000 1.223 224 L HN 0.422 nan 8.230 nan 0.000 0.456 225 P HA 0.274 nan 4.420 nan 0.000 0.269 225 P C -0.454 176.801 177.300 -0.075 0.000 1.857 225 P CA -0.072 62.992 63.100 -0.060 0.000 1.213 225 P CB 0.054 31.754 31.700 -0.000 0.000 1.702 226 I N 1.197 121.719 120.570 -0.080 0.000 2.379 226 I HA 0.059 4.280 4.170 0.085 0.000 0.290 226 I C 1.597 177.659 176.117 -0.092 0.000 1.063 226 I CA 0.090 61.354 61.300 -0.059 0.000 1.351 226 I CB 0.971 38.953 38.000 -0.030 0.000 1.410 226 I HN 0.022 nan 8.210 nan 0.000 0.505 227 S N 2.197 117.855 115.700 -0.070 0.000 2.535 227 S HA 0.018 4.539 4.470 0.085 0.000 0.214 227 S C 0.887 175.468 174.600 -0.032 0.000 0.980 227 S CA -0.419 57.736 58.200 -0.074 0.000 0.907 227 S CB 0.168 63.337 63.200 -0.052 0.000 0.790 227 S HN 0.593 nan 8.310 nan 0.000 0.510 228 S N 1.310 117.000 115.700 -0.017 0.000 2.448 228 S HA 0.263 4.784 4.470 0.085 0.000 0.279 228 S C 0.672 175.267 174.600 -0.008 0.000 1.195 228 S CA -0.505 57.691 58.200 -0.007 0.000 1.051 228 S CB 0.734 63.934 63.200 0.001 0.000 0.948 228 S HN 0.351 nan 8.310 nan 0.000 0.493 229 E N 3.532 123.723 120.200 -0.014 0.000 2.150 229 E HA -0.072 4.329 4.350 0.085 0.000 0.193 229 E C 1.868 178.464 176.600 -0.007 0.000 0.985 229 E CA 0.962 57.355 56.400 -0.010 0.000 0.814 229 E CB -0.141 29.539 29.700 -0.033 0.000 0.752 229 E HN 0.576 nan 8.360 nan 0.000 0.466 230 V N 0.651 120.561 119.914 -0.005 0.000 2.307 230 V HA -0.263 3.908 4.120 0.085 0.000 0.245 230 V C 2.095 178.195 176.094 0.009 0.000 1.045 230 V CA 2.194 64.495 62.300 0.002 0.000 1.024 230 V CB -0.718 31.106 31.823 0.002 0.000 0.651 230 V HN 0.347 nan 8.190 nan 0.000 0.449 231 T N -0.553 114.006 114.554 0.010 0.000 2.788 231 T HA -0.210 4.191 4.350 0.085 0.000 0.268 231 T C 1.768 176.482 174.700 0.024 0.000 1.044 231 T CA 1.665 63.774 62.100 0.015 0.000 1.139 231 T CB -0.378 68.496 68.868 0.010 0.000 0.867 231 T HN 0.522 nan 8.240 nan 0.000 0.454 232 D N 1.092 121.503 120.400 0.019 0.000 2.092 232 D HA -0.099 4.592 4.640 0.085 0.000 0.193 232 D C 2.173 178.502 176.300 0.047 0.000 0.994 232 D CA 0.899 54.917 54.000 0.030 0.000 0.828 232 D CB -0.505 40.309 40.800 0.023 0.000 0.963 232 D HN 0.185 nan 8.370 nan 0.000 0.450 233 V N 1.163 121.088 119.914 0.018 0.000 2.332 233 V HA -0.259 3.912 4.120 0.085 0.000 0.248 233 V C 2.291 178.440 176.094 0.090 0.000 1.055 233 V CA 1.839 64.151 62.300 0.021 0.000 1.038 233 V CB -0.679 31.135 31.823 -0.015 0.000 0.651 233 V HN 0.241 nan 8.190 nan 0.000 0.450 234 N N 0.438 119.174 118.700 0.060 0.000 2.069 234 N HA -0.164 4.627 4.740 0.085 0.000 0.191 234 N C 1.950 177.503 175.510 0.073 0.000 1.031 234 N CA 1.512 54.598 53.050 0.059 0.000 0.852 234 N CB -0.379 38.129 38.487 0.035 0.000 1.018 234 N HN 0.490 nan 8.380 nan 0.000 0.423 235 R N -0.742 119.802 120.500 0.072 0.000 2.189 235 R HA -0.055 4.336 4.340 0.085 0.000 0.218 235 R C 1.837 178.189 176.300 0.087 0.000 1.074 235 R CA 0.400 56.537 56.100 0.062 0.000 0.991 235 R CB -0.230 30.096 30.300 0.043 0.000 0.883 235 R HN 0.354 nan 8.270 nan 0.000 0.457 236 Y N 1.539 121.830 120.300 -0.014 0.000 2.184 236 Y HA -0.120 4.480 4.550 0.082 0.000 0.290 236 Y C 1.969 177.861 175.900 -0.014 0.000 1.129 236 Y CA 1.400 59.484 58.100 -0.027 0.000 1.144 236 Y CB 0.101 38.529 38.460 -0.053 0.000 0.995 236 Y HN -0.198 nan 8.280 nan 0.000 0.513 237 R N -0.113 120.500 120.500 0.189 0.000 2.189 237 R HA -0.074 4.317 4.340 0.085 0.000 0.218 237 R C 2.380 178.691 176.300 0.018 0.000 1.074 237 R CA 1.126 57.277 56.100 0.086 0.000 0.991 237 R CB -0.407 29.969 30.300 0.127 0.000 0.883 237 R HN 0.476 nan 8.270 nan 0.000 0.457 238 S N -0.854 114.859 115.700 0.022 0.000 2.489 238 S HA 0.059 4.580 4.470 0.085 0.000 0.228 238 S C 1.493 176.097 174.600 0.005 0.000 0.995 238 S CA 0.754 58.963 58.200 0.015 0.000 0.934 238 S CB 0.510 63.722 63.200 0.019 0.000 0.771 238 S HN 0.487 nan 8.310 nan 0.000 0.522 239 G N 0.929 109.719 108.800 -0.016 0.000 2.218 239 G HA2 -0.266 3.745 3.960 0.085 0.000 0.216 239 G HA3 -0.266 3.745 3.960 0.085 0.000 0.216 239 G C 0.638 175.544 174.900 0.009 0.000 0.994 239 G CA 0.425 45.531 45.100 0.008 0.000 0.637 239 G HN 0.523 nan 8.290 nan 0.000 0.505 240 E N -0.067 120.133 120.200 0.000 0.000 2.072 240 E HA 0.117 4.518 4.350 0.085 0.000 0.190 240 E C 0.864 177.466 176.600 0.003 0.000 0.982 240 E CA 0.469 56.872 56.400 0.005 0.000 0.803 240 E CB -0.021 29.684 29.700 0.008 0.000 0.755 240 E HN 0.596 nan 8.360 nan 0.000 0.453 241 I N 1.711 122.279 120.570 -0.003 0.000 2.359 241 I HA 0.063 4.284 4.170 0.085 0.000 0.294 241 I C 0.303 176.398 176.117 -0.037 0.000 0.987 241 I CA -0.582 60.726 61.300 0.014 0.000 1.225 241 I CB 1.602 39.655 38.000 0.089 0.000 1.366 241 I HN -0.003 nan 8.210 nan 0.000 0.466 242 D N 5.456 125.843 120.400 -0.021 0.000 2.240 242 D HA 0.128 4.819 4.640 0.085 0.000 0.206 242 D C 0.258 176.555 176.300 -0.005 0.000 0.963 242 D CA 1.353 55.309 54.000 -0.074 0.000 0.863 242 D CB 0.508 41.300 40.800 -0.013 0.000 0.973 242 D HN 0.410 nan 8.370 nan 0.000 0.501 243 M N 0.821 120.431 119.600 0.018 0.000 2.213 243 M HA 0.160 4.691 4.480 0.085 0.000 0.286 243 M C -0.138 176.153 176.300 -0.016 0.000 1.008 243 M CA -0.469 54.811 55.300 -0.032 0.000 0.937 243 M CB 2.655 35.144 32.600 -0.185 0.000 1.600 243 M HN -0.209 nan 8.290 nan 0.000 0.450 244 T N -0.469 114.045 114.554 -0.068 0.000 2.726 244 T HA 0.257 4.658 4.350 0.085 0.000 0.294 244 T C -0.218 174.467 174.700 -0.025 0.000 1.013 244 T CA -0.250 61.816 62.100 -0.058 0.000 0.996 244 T CB 0.848 69.613 68.868 -0.171 0.000 1.016 244 T HN 0.482 nan 8.240 nan 0.000 0.529 245 Y N 1.757 121.995 120.300 -0.105 0.000 2.281 245 Y HA 0.263 4.865 4.550 0.087 0.000 0.337 245 Y C 1.153 176.994 175.900 -0.099 0.000 1.304 245 Y CA -1.104 56.938 58.100 -0.097 0.000 1.465 245 Y CB 0.529 38.937 38.460 -0.088 0.000 1.350 245 Y HN 0.802 nan 8.280 nan 0.000 0.575 246 N N 2.215 120.437 118.700 -0.797 0.000 2.758 246 N HA 0.088 4.879 4.740 0.085 0.000 0.293 246 N C -1.651 173.646 175.510 -0.355 0.000 1.273 246 N CA -0.147 52.608 53.050 -0.492 0.000 1.022 246 N CB -0.803 37.427 38.487 -0.429 0.000 1.334 246 N HN 0.361 nan 8.380 nan 0.000 0.519 247 N N 0.874 119.451 118.700 -0.204 0.000 2.442 247 N HA 0.304 5.095 4.740 0.085 0.000 0.274 247 N C -0.710 174.757 175.510 -0.072 0.000 1.002 247 N CA -0.280 52.738 53.050 -0.054 0.000 0.910 247 N CB 1.366 39.881 38.487 0.047 0.000 1.244 247 N HN 0.178 nan 8.380 nan 0.000 0.492 248 M N 2.634 122.160 119.600 -0.122 0.000 2.363 248 M HA 0.450 4.981 4.480 0.085 0.000 0.343 248 M C -2.276 173.960 176.300 -0.106 0.000 1.165 248 M CA -2.199 53.038 55.300 -0.105 0.000 1.046 248 M CB 1.526 34.046 32.600 -0.134 0.000 1.648 248 M HN 0.160 nan 8.290 nan 0.000 0.452 249 P HA 0.224 nan 4.420 nan 0.000 0.276 249 P C 0.644 177.931 177.300 -0.021 0.000 1.230 249 P CA -0.084 62.993 63.100 -0.038 0.000 0.776 249 P CB 0.956 32.648 31.700 -0.012 0.000 0.888 250 I N 1.936 122.475 120.570 -0.052 0.000 2.361 250 I HA -0.268 3.953 4.170 0.085 0.000 0.251 250 I C 1.991 178.108 176.117 0.001 0.000 1.133 250 I CA 1.580 62.856 61.300 -0.039 0.000 1.413 250 I CB -0.329 37.629 38.000 -0.070 0.000 1.073 250 I HN 0.344 nan 8.210 nan 0.000 0.424 251 E N 0.634 120.832 120.200 -0.003 0.000 2.085 251 E HA -0.178 4.223 4.350 0.085 0.000 0.194 251 E C 1.906 178.516 176.600 0.016 0.000 0.994 251 E CA 1.313 57.714 56.400 0.003 0.000 0.801 251 E CB -0.068 29.631 29.700 -0.002 0.000 0.743 251 E HN 0.478 nan 8.360 nan 0.000 0.453 252 L N -1.324 119.918 121.223 0.032 0.000 2.701 252 L HA 0.210 4.601 4.340 0.085 0.000 0.238 252 L C 1.635 178.534 176.870 0.047 0.000 1.106 252 L CA -0.302 54.554 54.840 0.027 0.000 0.898 252 L CB -0.023 42.044 42.059 0.014 0.000 1.188 252 L HN 0.043 nan 8.230 nan 0.000 0.508 253 F N 1.961 121.870 119.950 -0.068 0.000 2.091 253 F HA -0.273 4.304 4.527 0.082 0.000 0.299 253 F C 2.663 178.423 175.800 -0.067 0.000 1.103 253 F CA 1.820 59.774 58.000 -0.076 0.000 1.228 253 F CB 0.030 38.978 39.000 -0.086 0.000 0.984 253 F HN 0.070 nan 8.300 nan 0.000 0.477 254 Q N 0.743 120.537 119.800 -0.010 0.000 2.084 254 Q HA -0.193 4.198 4.340 0.085 0.000 0.202 254 Q C 2.175 178.076 176.000 -0.165 0.000 0.978 254 Q CA 1.721 57.454 55.803 -0.117 0.000 0.844 254 Q CB -0.629 28.099 28.738 -0.016 0.000 0.898 254 Q HN 0.497 nan 8.270 nan 0.000 0.426 255 K N 0.438 120.772 120.400 -0.110 0.000 2.057 255 K HA -0.037 4.334 4.320 0.085 0.000 0.206 255 K C 2.323 178.840 176.600 -0.138 0.000 1.050 255 K CA 0.743 56.970 56.287 -0.099 0.000 0.935 255 K CB -0.195 32.271 32.500 -0.057 0.000 0.715 255 K HN 0.165 nan 8.250 nan 0.000 0.439 256 L N 1.363 122.477 121.223 -0.182 0.000 2.083 256 L HA -0.191 4.200 4.340 0.085 0.000 0.209 256 L C 2.305 179.015 176.870 -0.267 0.000 1.083 256 L CA 1.287 56.004 54.840 -0.205 0.000 0.752 256 L CB -0.391 41.536 42.059 -0.221 0.000 0.899 256 L HN 0.140 nan 8.230 nan 0.000 0.433 257 K N -0.044 120.118 120.400 -0.398 0.000 2.147 257 K HA -0.135 4.236 4.320 0.085 0.000 0.205 257 K C 2.005 178.486 176.600 -0.199 0.000 1.049 257 K CA 0.902 56.979 56.287 -0.351 0.000 0.936 257 K CB -0.010 32.242 32.500 -0.414 0.000 0.722 257 K HN 0.258 nan 8.250 nan 0.000 0.446 258 K N 0.879 121.180 120.400 -0.163 0.000 2.211 258 K HA -0.027 4.344 4.320 0.085 0.000 0.201 258 K C 1.806 178.355 176.600 -0.084 0.000 1.052 258 K CA 0.940 57.164 56.287 -0.105 0.000 0.973 258 K CB 0.187 32.636 32.500 -0.085 0.000 0.766 258 K HN 0.296 nan 8.250 nan 0.000 0.466 259 E N 0.724 120.872 120.200 -0.087 0.000 2.140 259 E HA 0.042 4.443 4.350 0.085 0.000 0.191 259 E C 0.988 177.555 176.600 -0.055 0.000 0.973 259 E CA 0.625 56.989 56.400 -0.060 0.000 0.829 259 E CB 0.264 29.935 29.700 -0.049 0.000 0.781 259 E HN 0.295 nan 8.360 nan 0.000 0.466 260 I N -2.715 117.810 120.570 -0.075 0.000 2.931 260 I HA 0.277 4.498 4.170 0.085 0.000 0.322 260 I C -2.364 173.702 176.117 -0.085 0.000 1.446 260 I CA -1.771 59.493 61.300 -0.060 0.000 0.825 260 I CB 1.072 39.053 38.000 -0.031 0.000 2.195 260 I HN -0.232 nan 8.210 nan 0.000 0.608 261 P HA -0.194 nan 4.420 nan 0.000 0.216 261 P C 0.943 178.196 177.300 -0.078 0.000 1.154 261 P CA 1.652 64.694 63.100 -0.096 0.000 0.865 261 P CB 0.029 31.682 31.700 -0.078 0.000 0.789 262 N N -0.275 118.389 118.700 -0.060 0.000 2.453 262 N HA -0.102 4.689 4.740 0.085 0.000 0.183 262 N C 1.536 177.010 175.510 -0.059 0.000 1.041 262 N CA 0.854 53.873 53.050 -0.051 0.000 0.900 262 N CB -0.326 38.137 38.487 -0.040 0.000 0.961 262 N HN 0.436 nan 8.380 nan 0.000 0.443 263 E N -0.182 119.978 120.200 -0.067 0.000 2.400 263 E HA 0.090 4.491 4.350 0.085 0.000 0.195 263 E C -0.194 176.348 176.600 -0.097 0.000 1.012 263 E CA -0.008 56.350 56.400 -0.070 0.000 0.875 263 E CB 0.731 30.415 29.700 -0.026 0.000 0.859 263 E HN -0.030 nan 8.360 nan 0.000 0.498 264 V N 3.853 123.705 119.914 -0.103 0.000 2.387 264 V HA 0.102 4.273 4.120 0.085 0.000 0.260 264 V C 0.068 176.134 176.094 -0.047 0.000 1.054 264 V CA -0.143 62.095 62.300 -0.104 0.000 0.967 264 V CB 0.196 31.918 31.823 -0.168 0.000 1.036 264 V HN 0.112 nan 8.190 nan 0.000 0.481 265 R N 4.223 124.710 120.500 -0.022 0.000 2.229 265 R HA 0.598 4.989 4.340 0.085 0.000 0.328 265 R C -0.944 175.371 176.300 0.025 0.000 1.009 265 R CA -0.520 55.585 56.100 0.009 0.000 0.864 265 R CB 1.652 31.989 30.300 0.062 0.000 1.085 265 R HN 0.416 nan 8.270 nan 0.000 0.453 266 V N 4.188 124.114 119.914 0.020 0.000 2.409 266 V HA 0.366 4.537 4.120 0.085 0.000 0.290 266 V C -0.343 175.748 176.094 -0.005 0.000 1.017 266 V CA -0.639 61.677 62.300 0.028 0.000 0.841 266 V CB 1.876 33.743 31.823 0.074 0.000 1.003 266 V HN 0.691 nan 8.190 nan 0.000 0.426 267 D N 4.522 124.910 120.400 -0.020 0.000 2.559 267 D HA 0.470 5.161 4.640 0.085 0.000 0.250 267 D C -2.885 173.419 176.300 0.006 0.000 1.135 267 D CA -1.464 52.516 54.000 -0.032 0.000 0.955 267 D CB 2.830 43.583 40.800 -0.078 0.000 1.442 267 D HN 0.195 nan 8.370 nan 0.000 0.471 268 P HA 0.088 nan 4.420 nan 0.000 0.269 268 P C -1.016 176.417 177.300 0.222 0.000 1.209 268 P CA 0.236 63.369 63.100 0.055 0.000 0.776 268 P CB 0.274 31.971 31.700 -0.005 0.000 0.876 269 Y N 1.728 122.132 120.300 0.173 0.000 2.441 269 Y HA 0.317 4.919 4.550 0.087 0.000 0.334 269 Y C -0.936 175.123 175.900 0.265 0.000 1.061 269 Y CA -1.216 56.988 58.100 0.173 0.000 1.032 269 Y CB 1.290 39.836 38.460 0.143 0.000 1.266 269 Y HN 0.151 nan 8.280 nan 0.000 0.441 270 L N 6.052 127.376 121.223 0.168 0.000 2.480 270 L HA 0.324 4.715 4.340 0.085 0.000 0.243 270 L C -0.855 175.931 176.870 -0.139 0.000 1.315 270 L CA 0.200 55.014 54.840 -0.042 0.000 1.231 270 L CB -0.661 41.370 42.059 -0.047 0.000 1.444 270 L HN 0.541 nan 8.230 nan 0.000 0.409 271 c N -0.669 117.831 118.600 -0.166 0.000 2.898 271 c HA 0.697 5.318 4.570 0.085 0.000 0.304 271 c C 0.299 174.539 174.090 0.251 0.000 1.237 271 c CA -0.658 55.565 56.329 -0.176 0.000 1.529 271 c CB 2.261 44.160 42.510 -1.019 0.000 2.021 271 c HN 0.434 nan 8.230 nan 0.000 0.474 272 T N 1.067 115.869 114.554 0.413 0.000 2.848 272 T HA 0.429 4.830 4.350 0.085 0.000 0.285 272 T C -1.371 173.704 174.700 0.624 0.000 0.995 272 T CA -0.189 62.225 62.100 0.522 0.000 0.970 272 T CB 0.884 69.987 68.868 0.391 0.000 0.976 272 T HN 0.540 nan 8.240 nan 0.000 0.441 273 Y N 4.628 125.051 120.300 0.206 0.000 2.320 273 Y HA 0.565 5.165 4.550 0.084 0.000 0.334 273 Y C -0.752 175.086 175.900 -0.103 0.000 1.055 273 Y CA -0.618 57.385 58.100 -0.162 0.000 1.143 273 Y CB 0.442 38.155 38.460 -1.245 0.000 1.193 273 Y HN 0.709 nan 8.280 nan 0.000 0.477 274 Y N 2.172 122.340 120.300 -0.220 0.000 2.705 274 Y HA 0.570 5.170 4.550 0.084 0.000 0.332 274 Y C -2.370 173.306 175.900 -0.373 0.000 1.221 274 Y CA -2.386 55.633 58.100 -0.136 0.000 1.059 274 Y CB 0.636 39.099 38.460 0.005 0.000 1.298 274 Y HN 0.396 nan 8.280 nan 0.000 0.459 275 Y N 1.178 121.600 120.300 0.203 0.000 2.353 275 Y HA 0.321 4.923 4.550 0.086 0.000 0.340 275 Y C 0.196 176.201 175.900 0.174 0.000 0.972 275 Y CA -0.741 57.436 58.100 0.127 0.000 1.157 275 Y CB 1.458 40.072 38.460 0.256 0.000 1.157 275 Y HN 0.669 nan 8.280 nan 0.000 0.495 276 E N 4.718 124.993 120.200 0.126 0.000 2.217 276 E HA 0.263 4.664 4.350 0.085 0.000 0.279 276 E C -0.874 175.848 176.600 0.204 0.000 1.068 276 E CA -0.184 56.319 56.400 0.173 0.000 0.882 276 E CB 0.415 30.128 29.700 0.021 0.000 1.039 276 E HN 0.602 nan 8.360 nan 0.000 0.418 277 I N 4.197 124.817 120.570 0.084 0.000 2.396 277 I HA 0.073 4.294 4.170 0.085 0.000 0.292 277 I C 0.460 176.480 176.117 -0.163 0.000 0.999 277 I CA -0.710 60.517 61.300 -0.121 0.000 1.310 277 I CB 1.044 38.955 38.000 -0.148 0.000 1.404 277 I HN 0.495 nan 8.210 nan 0.000 0.496 278 N N 4.837 123.237 118.700 -0.499 0.000 2.415 278 N HA 0.051 4.842 4.740 0.085 0.000 0.250 278 N C 0.417 175.781 175.510 -0.244 0.000 1.127 278 N CA 0.205 52.905 53.050 -0.583 0.000 0.945 278 N CB 0.155 37.924 38.487 -1.197 0.000 1.196 278 N HN 0.437 nan 8.380 nan 0.000 0.499 279 N N 1.925 120.580 118.700 -0.075 0.000 2.453 279 N HA -0.070 4.721 4.740 0.085 0.000 0.183 279 N C 0.652 176.159 175.510 -0.004 0.000 1.041 279 N CA 0.934 53.988 53.050 0.007 0.000 0.900 279 N CB 0.189 38.728 38.487 0.087 0.000 0.961 279 N HN 0.648 nan 8.380 nan 0.000 0.443 280 Q N -0.544 119.227 119.800 -0.049 0.000 2.360 280 Q HA 0.117 4.508 4.340 0.085 0.000 0.202 280 Q C -0.074 175.879 176.000 -0.077 0.000 0.915 280 Q CA 0.247 56.014 55.803 -0.061 0.000 0.943 280 Q CB 0.562 29.252 28.738 -0.080 0.000 1.064 280 Q HN 0.153 nan 8.270 nan 0.000 0.511 281 K N 1.056 121.417 120.400 -0.066 0.000 2.358 281 K HA 0.483 4.854 4.320 0.085 0.000 0.260 281 K C -1.021 175.590 176.600 0.020 0.000 0.956 281 K CA -0.392 55.876 56.287 -0.032 0.000 0.834 281 K CB 1.386 33.851 32.500 -0.057 0.000 1.102 281 K HN -0.016 nan 8.250 nan 0.000 0.431 282 A N 4.826 127.617 122.820 -0.049 0.000 2.498 282 A HA 0.190 4.560 4.320 0.085 0.000 0.239 282 A C -1.679 175.767 177.584 -0.230 0.000 1.068 282 A CA -0.820 51.144 52.037 -0.121 0.000 0.766 282 A CB -0.050 18.898 19.000 -0.086 0.000 1.003 282 A HN 0.679 nan 8.150 nan 0.000 0.497 283 P HA 0.140 nan 4.420 nan 0.000 0.261 283 P C 0.098 177.097 177.300 -0.501 0.000 1.352 283 P CA 0.222 63.073 63.100 -0.415 0.000 0.891 283 P CB -0.019 31.491 31.700 -0.317 0.000 1.383 284 F N 1.654 121.515 119.950 -0.150 0.000 2.802 284 F HA -0.004 4.574 4.527 0.086 0.000 0.300 284 F C 1.813 177.537 175.800 -0.126 0.000 1.168 284 F CA 0.406 58.294 58.000 -0.186 0.000 1.433 284 F CB -1.057 37.786 39.000 -0.261 0.000 1.115 284 F HN 0.048 nan 8.300 nan 0.000 0.582 285 N N -0.745 117.953 118.700 -0.002 0.000 2.461 285 N HA -0.089 4.702 4.740 0.085 0.000 0.188 285 N C -0.216 175.284 175.510 -0.017 0.000 1.134 285 N CA 0.311 53.357 53.050 -0.006 0.000 0.878 285 N CB -0.415 38.058 38.487 -0.024 0.000 0.972 285 N HN 0.121 nan 8.380 nan 0.000 0.456 286 D N 0.490 120.870 120.400 -0.033 0.000 2.274 286 D HA 0.050 4.741 4.640 0.085 0.000 0.239 286 D C 0.900 177.193 176.300 -0.012 0.000 1.104 286 D CA -0.526 53.459 54.000 -0.026 0.000 0.840 286 D CB 2.142 42.921 40.800 -0.034 0.000 1.100 286 D HN -0.164 nan 8.370 nan 0.000 0.477 287 V N 5.831 125.746 119.914 0.001 0.000 2.469 287 V HA -0.233 3.938 4.120 0.085 0.000 0.251 287 V C 2.083 178.174 176.094 -0.005 0.000 1.064 287 V CA 1.810 64.113 62.300 0.006 0.000 1.066 287 V CB -0.207 31.628 31.823 0.020 0.000 0.667 287 V HN 0.536 nan 8.190 nan 0.000 0.461 288 R N -0.686 119.812 120.500 -0.002 0.000 2.096 288 R HA -0.097 4.294 4.340 0.085 0.000 0.235 288 R C 2.135 178.423 176.300 -0.021 0.000 1.127 288 R CA 1.563 57.663 56.100 -0.001 0.000 0.968 288 R CB -0.624 29.685 30.300 0.015 0.000 0.861 288 R HN 0.495 nan 8.270 nan 0.000 0.440 289 V N 1.367 121.261 119.914 -0.034 0.000 2.307 289 V HA -0.227 3.944 4.120 0.085 0.000 0.245 289 V C 2.325 178.357 176.094 -0.102 0.000 1.045 289 V CA 1.750 63.994 62.300 -0.093 0.000 1.024 289 V CB -0.512 31.221 31.823 -0.150 0.000 0.651 289 V HN 0.301 nan 8.190 nan 0.000 0.449 290 R N 0.012 120.479 120.500 -0.055 0.000 2.081 290 R HA -0.135 4.256 4.340 0.085 0.000 0.235 290 R C 2.367 178.622 176.300 -0.075 0.000 1.131 290 R CA 1.907 57.976 56.100 -0.053 0.000 0.960 290 R CB -0.995 29.292 30.300 -0.023 0.000 0.856 290 R HN 0.488 nan 8.270 nan 0.000 0.436 291 T N 1.312 115.825 114.554 -0.069 0.000 2.720 291 T HA -0.158 4.243 4.350 0.085 0.000 0.268 291 T C 2.045 176.684 174.700 -0.103 0.000 1.037 291 T CA 1.498 63.541 62.100 -0.096 0.000 1.144 291 T CB -0.282 68.549 68.868 -0.061 0.000 0.864 291 T HN 0.410 nan 8.240 nan 0.000 0.444 292 A N 1.354 124.126 122.820 -0.081 0.000 1.883 292 A HA -0.030 4.341 4.320 0.085 0.000 0.217 292 A C 2.333 179.859 177.584 -0.097 0.000 1.186 292 A CA 1.322 53.314 52.037 -0.076 0.000 0.624 292 A CB -0.941 18.005 19.000 -0.090 0.000 0.822 292 A HN 0.474 nan 8.150 nan 0.000 0.444 293 L N -0.584 120.530 121.223 -0.180 0.000 2.042 293 L HA -0.236 4.155 4.340 0.085 0.000 0.210 293 L C 2.688 179.659 176.870 0.168 0.000 1.076 293 L CA 2.062 56.763 54.840 -0.233 0.000 0.749 293 L CB -0.470 41.343 42.059 -0.410 0.000 0.893 293 L HN 0.516 nan 8.230 nan 0.000 0.432 294 K N 0.694 121.116 120.400 0.037 0.000 2.026 294 K HA -0.189 4.182 4.320 0.085 0.000 0.208 294 K C 2.123 178.662 176.600 -0.102 0.000 1.048 294 K CA 1.437 57.718 56.287 -0.011 0.000 0.929 294 K CB -0.083 32.310 32.500 -0.179 0.000 0.713 294 K HN 0.245 nan 8.250 nan 0.000 0.439 295 L N 0.242 121.365 121.223 -0.167 0.000 2.109 295 L HA -0.055 4.336 4.340 0.085 0.000 0.207 295 L C 2.563 179.487 176.870 0.089 0.000 1.086 295 L CA 0.974 55.735 54.840 -0.132 0.000 0.760 295 L CB -0.413 41.602 42.059 -0.074 0.000 0.910 295 L HN 0.259 nan 8.230 nan 0.000 0.437 296 A N -0.216 122.708 122.820 0.172 0.000 2.119 296 A HA -0.034 4.337 4.320 0.085 0.000 0.217 296 A C 1.057 178.827 177.584 0.309 0.000 1.153 296 A CA 0.200 52.390 52.037 0.256 0.000 0.692 296 A CB -0.389 18.770 19.000 0.265 0.000 0.799 296 A HN 0.215 nan 8.150 nan 0.000 0.458 297 L N 0.823 122.251 121.223 0.341 0.000 2.410 297 L HA 0.235 4.626 4.340 0.085 0.000 0.273 297 L C -0.430 176.498 176.870 0.097 0.000 1.152 297 L CA -0.133 54.761 54.840 0.090 0.000 0.855 297 L CB 0.388 42.481 42.059 0.056 0.000 1.129 297 L HN 0.146 nan 8.230 nan 0.000 0.463 298 D N 4.309 124.731 120.400 0.037 0.000 2.456 298 D HA 0.175 4.865 4.640 0.085 0.000 0.219 298 D C 1.034 177.368 176.300 0.058 0.000 1.126 298 D CA -0.169 53.868 54.000 0.063 0.000 0.890 298 D CB 0.629 41.450 40.800 0.035 0.000 1.025 298 D HN 0.595 nan 8.370 nan 0.000 0.511 299 R N 2.120 122.689 120.500 0.115 0.000 2.096 299 R HA -0.133 4.258 4.340 0.085 0.000 0.235 299 R C 1.477 177.821 176.300 0.074 0.000 1.127 299 R CA 1.311 57.487 56.100 0.126 0.000 0.968 299 R CB -0.000 30.437 30.300 0.228 0.000 0.861 299 R HN 0.381 nan 8.270 nan 0.000 0.440 300 D N 0.917 121.346 120.400 0.049 0.000 2.123 300 D HA -0.155 4.536 4.640 0.085 0.000 0.196 300 D C 1.706 178.005 176.300 -0.001 0.000 0.992 300 D CA 1.297 55.308 54.000 0.017 0.000 0.833 300 D CB -0.004 40.798 40.800 0.004 0.000 0.954 300 D HN 0.174 nan 8.370 nan 0.000 0.455 301 I N 0.233 120.802 120.570 -0.001 0.000 2.179 301 I HA -0.236 3.985 4.170 0.085 0.000 0.242 301 I C 2.204 178.299 176.117 -0.037 0.000 1.088 301 I CA 0.497 61.786 61.300 -0.019 0.000 1.357 301 I CB -0.242 37.746 38.000 -0.020 0.000 1.051 301 I HN 0.155 nan 8.210 nan 0.000 0.409 302 I N 0.357 120.908 120.570 -0.032 0.000 2.113 302 I HA -0.217 4.004 4.170 0.085 0.000 0.238 302 I C 2.649 178.714 176.117 -0.087 0.000 1.070 302 I CA 1.593 62.864 61.300 -0.049 0.000 1.332 302 I CB -1.083 36.913 38.000 -0.006 0.000 1.044 302 I HN 0.065 nan 8.210 nan 0.000 0.402 303 V N 1.505 121.377 119.914 -0.071 0.000 2.307 303 V HA -0.213 3.958 4.120 0.085 0.000 0.245 303 V C 2.102 178.114 176.094 -0.136 0.000 1.045 303 V CA 1.767 63.975 62.300 -0.152 0.000 1.024 303 V CB -0.648 31.127 31.823 -0.081 0.000 0.651 303 V HN 0.434 nan 8.190 nan 0.000 0.449 304 N N -0.499 118.157 118.700 -0.074 0.000 2.402 304 N HA -0.000 4.791 4.740 0.085 0.000 0.174 304 N C 1.745 177.224 175.510 -0.052 0.000 1.027 304 N CA 0.670 53.685 53.050 -0.057 0.000 0.891 304 N CB 0.159 38.627 38.487 -0.030 0.000 1.016 304 N HN 0.386 nan 8.380 nan 0.000 0.439 305 K N 0.120 120.489 120.400 -0.052 0.000 2.172 305 K HA 0.207 4.578 4.320 0.085 0.000 0.203 305 K C 2.028 178.594 176.600 -0.057 0.000 1.040 305 K CA 0.273 56.533 56.287 -0.044 0.000 0.974 305 K CB -0.417 32.063 32.500 -0.034 0.000 0.857 305 K HN -0.172 nan 8.250 nan 0.000 0.464 306 V N 1.358 121.229 119.914 -0.071 0.000 2.255 306 V HA -0.160 4.011 4.120 0.085 0.000 0.243 306 V C 2.273 178.303 176.094 -0.108 0.000 1.038 306 V CA 1.743 63.994 62.300 -0.082 0.000 1.008 306 V CB -0.278 31.494 31.823 -0.086 0.000 0.645 306 V HN 0.237 nan 8.190 nan 0.000 0.449 307 K N 0.074 120.380 120.400 -0.156 0.000 2.029 307 K HA -0.030 4.341 4.320 0.085 0.000 0.205 307 K C 1.009 177.487 176.600 -0.204 0.000 1.042 307 K CA 0.992 57.146 56.287 -0.222 0.000 0.949 307 K CB -0.088 32.203 32.500 -0.347 0.000 0.740 307 K HN 0.473 nan 8.250 nan 0.000 0.442 308 N N 0.892 119.478 118.700 -0.191 0.000 2.688 308 N HA -0.215 4.576 4.740 0.085 0.000 0.258 308 N C -0.690 174.756 175.510 -0.107 0.000 1.016 308 N CA 0.294 53.272 53.050 -0.121 0.000 0.747 308 N CB -0.438 38.021 38.487 -0.047 0.000 0.895 308 N HN 0.449 nan 8.380 nan 0.000 0.543 309 Q N -0.625 119.024 119.800 -0.253 0.000 2.139 309 Q HA 0.229 4.620 4.340 0.085 0.000 0.219 309 Q C 1.233 177.123 176.000 -0.182 0.000 0.805 309 Q CA 0.440 56.029 55.803 -0.356 0.000 1.024 309 Q CB 0.976 29.200 28.738 -0.858 0.000 1.163 309 Q HN 0.607 nan 8.270 nan 0.000 0.485 310 G N 0.949 109.670 108.800 -0.132 0.000 2.179 310 G HA2 -0.173 3.838 3.960 0.085 0.000 0.220 310 G HA3 -0.173 3.838 3.960 0.085 0.000 0.220 310 G C -0.199 174.640 174.900 -0.101 0.000 0.990 310 G CA -0.255 44.799 45.100 -0.077 0.000 0.646 310 G HN 0.299 nan 8.290 nan 0.000 0.517 311 D N 0.126 120.396 120.400 -0.217 0.000 2.368 311 D HA 0.428 5.119 4.640 0.085 0.000 0.240 311 D C 0.193 176.452 176.300 -0.069 0.000 1.169 311 D CA 0.222 54.097 54.000 -0.208 0.000 0.906 311 D CB 1.263 41.635 40.800 -0.714 0.000 1.187 311 D HN 0.052 nan 8.370 nan 0.000 0.435 312 L N 1.822 123.103 121.223 0.097 0.000 2.329 312 L HA 0.332 4.722 4.340 0.085 0.000 0.279 312 L C -2.282 174.687 176.870 0.165 0.000 1.014 312 L CA -2.193 52.753 54.840 0.178 0.000 0.814 312 L CB 1.183 43.429 42.059 0.311 0.000 1.257 312 L HN 0.039 nan 8.230 nan 0.000 0.424 313 P HA 0.167 nan 4.420 nan 0.000 0.264 313 P C -1.045 176.289 177.300 0.056 0.000 1.183 313 P CA -0.041 63.193 63.100 0.223 0.000 0.763 313 P CB 0.569 32.497 31.700 0.379 0.000 0.807 314 A N 3.348 126.051 122.820 -0.196 0.000 2.337 314 A HA 0.571 4.942 4.320 0.085 0.000 0.329 314 A C -0.489 176.936 177.584 -0.266 0.000 1.146 314 A CA -0.408 51.178 52.037 -0.750 0.000 0.800 314 A CB 0.428 18.751 19.000 -1.128 0.000 1.220 314 A HN 0.689 nan 8.150 nan 0.000 0.472 315 Y N 0.226 120.338 120.300 -0.314 0.000 2.626 315 Y HA 0.499 5.100 4.550 0.085 0.000 0.248 315 Y C 0.243 176.120 175.900 -0.039 0.000 1.147 315 Y CA -0.229 57.697 58.100 -0.289 0.000 1.219 315 Y CB -0.441 37.364 38.460 -1.092 0.000 1.279 315 Y HN 0.689 nan 8.280 nan 0.000 0.541 316 S N -1.872 113.687 115.700 -0.236 0.000 2.671 316 S HA 0.349 4.870 4.470 0.085 0.000 0.277 316 S C -0.376 174.232 174.600 0.013 0.000 1.165 316 S CA -0.528 57.633 58.200 -0.066 0.000 0.822 316 S CB 1.331 64.422 63.200 -0.183 0.000 1.150 316 S HN 0.113 nan 8.310 nan 0.000 0.479 317 Y N 1.927 122.133 120.300 -0.156 0.000 2.205 317 Y HA 0.301 4.904 4.550 0.087 0.000 0.292 317 Y C 1.164 176.889 175.900 -0.292 0.000 1.119 317 Y CA 1.215 59.198 58.100 -0.196 0.000 1.117 317 Y CB -0.831 37.500 38.460 -0.214 0.000 1.037 317 Y HN 0.727 nan 8.280 nan 0.000 0.510 318 T N 5.186 119.451 114.554 -0.481 0.000 2.888 318 T HA 0.140 4.541 4.350 0.085 0.000 0.301 318 T C -2.593 171.553 174.700 -0.923 0.000 1.001 318 T CA -0.878 60.611 62.100 -1.018 0.000 1.147 318 T CB 0.736 69.240 68.868 -0.607 0.000 0.931 318 T HN 0.081 nan 8.240 nan 0.000 0.541 319 P HA 0.120 nan 4.420 nan 0.000 0.268 319 P C -1.738 174.891 177.300 -1.119 0.000 1.204 319 P CA -1.432 60.905 63.100 -1.272 0.000 0.768 319 P CB 0.222 31.102 31.700 -1.367 0.000 0.842 320 P HA -0.132 nan 4.420 nan 0.000 0.225 320 P C 0.455 177.586 177.300 -0.281 0.000 1.148 320 P CA 1.438 64.249 63.100 -0.482 0.000 0.779 320 P CB -0.378 31.157 31.700 -0.275 0.000 0.780 321 Y N -2.479 117.637 120.300 -0.307 0.000 2.468 321 Y HA 0.400 4.999 4.550 0.082 0.000 0.268 321 Y C 0.478 176.280 175.900 -0.164 0.000 1.177 321 Y CA -1.029 56.961 58.100 -0.184 0.000 1.265 321 Y CB -1.656 36.719 38.460 -0.141 0.000 1.103 321 Y HN -0.332 nan 8.280 nan 0.000 0.522 322 T N 2.277 116.573 114.554 -0.430 0.000 2.940 322 T HA -0.089 4.312 4.350 0.085 0.000 0.309 322 T C -0.147 174.456 174.700 -0.161 0.000 1.056 322 T CA -0.109 61.797 62.100 -0.323 0.000 1.137 322 T CB 0.318 68.920 68.868 -0.443 0.000 0.976 322 T HN 0.280 nan 8.240 nan 0.000 0.547 323 D N 1.322 121.666 120.400 -0.094 0.000 2.389 323 D HA 0.216 4.907 4.640 0.085 0.000 0.263 323 D C 1.268 177.542 176.300 -0.045 0.000 1.255 323 D CA 1.293 55.273 54.000 -0.033 0.000 0.914 323 D CB -0.351 40.453 40.800 0.006 0.000 1.116 323 D HN 0.857 nan 8.370 nan 0.000 0.502 324 G N 2.533 111.326 108.800 -0.011 0.000 2.201 324 G HA2 -0.104 3.907 3.960 0.085 0.000 0.212 324 G HA3 -0.104 3.907 3.960 0.085 0.000 0.212 324 G C 0.325 175.249 174.900 0.040 0.000 0.994 324 G CA 0.112 45.232 45.100 0.033 0.000 0.644 324 G HN 0.901 nan 8.290 nan 0.000 0.508 325 A N 0.332 123.123 122.820 -0.047 0.000 2.320 325 A HA 0.742 5.113 4.320 0.085 0.000 0.287 325 A C 0.377 177.943 177.584 -0.029 0.000 1.181 325 A CA 0.172 52.168 52.037 -0.068 0.000 0.831 325 A CB 0.462 19.341 19.000 -0.202 0.000 1.102 325 A HN 0.312 nan 8.150 nan 0.000 0.513 326 K N 3.397 123.799 120.400 0.002 0.000 3.029 326 K HA 0.329 4.700 4.320 0.085 0.000 0.169 326 K C -1.105 175.502 176.600 0.011 0.000 1.090 326 K CA 0.001 56.292 56.287 0.006 0.000 0.883 326 K CB 0.728 33.236 32.500 0.013 0.000 1.080 326 K HN 0.710 nan 8.250 nan 0.000 0.613 327 L N 1.144 122.373 121.223 0.009 0.000 2.395 327 L HA 0.376 4.767 4.340 0.085 0.000 0.269 327 L C 0.239 177.123 176.870 0.024 0.000 1.133 327 L CA -1.071 53.790 54.840 0.036 0.000 0.812 327 L CB 1.139 43.238 42.059 0.066 0.000 1.125 327 L HN -0.017 nan 8.230 nan 0.000 0.452 328 V N 1.850 121.767 119.914 0.005 0.000 2.383 328 V HA 0.099 4.270 4.120 0.085 0.000 0.275 328 V C 0.341 176.328 176.094 -0.178 0.000 1.036 328 V CA -0.504 61.756 62.300 -0.067 0.000 0.889 328 V CB 1.259 33.055 31.823 -0.044 0.000 0.985 328 V HN 0.731 nan 8.190 nan 0.000 0.459 329 E N 8.068 128.044 120.200 -0.372 0.000 2.299 329 E HA 0.205 4.606 4.350 0.085 0.000 0.272 329 E C -2.139 174.141 176.600 -0.532 0.000 1.043 329 E CA -1.507 54.414 56.400 -0.800 0.000 0.895 329 E CB 0.913 30.124 29.700 -0.816 0.000 1.011 329 E HN 0.473 nan 8.360 nan 0.000 0.432 330 P HA -0.027 nan 4.420 nan 0.000 0.269 330 P C 0.204 177.194 177.300 -0.517 0.000 1.215 330 P CA -0.066 62.745 63.100 -0.481 0.000 0.780 330 P CB 0.832 32.187 31.700 -0.574 0.000 0.898 331 E N 1.342 121.339 120.200 -0.337 0.000 2.110 331 E HA -0.133 4.267 4.350 0.085 0.000 0.193 331 E C 1.893 178.075 176.600 -0.698 0.000 0.988 331 E CA 1.232 57.449 56.400 -0.304 0.000 0.804 331 E CB -0.500 29.171 29.700 -0.048 0.000 0.745 331 E HN 0.710 nan 8.360 nan 0.000 0.458 332 W N -0.105 120.607 121.300 -0.979 0.000 2.364 332 W HA -0.180 4.531 4.660 0.085 0.000 0.281 332 W C 1.629 177.806 176.519 -0.570 0.000 1.219 332 W CA 0.305 56.767 57.345 -1.471 0.000 1.220 332 W CB -1.121 27.740 29.460 -0.998 0.000 1.127 332 W HN -0.040 nan 8.180 nan 0.000 0.556 333 F N 2.808 122.220 119.950 -0.896 0.000 2.407 333 F HA 0.008 4.585 4.527 0.085 0.000 0.299 333 F C 2.122 177.784 175.800 -0.230 0.000 1.097 333 F CA 1.565 59.188 58.000 -0.628 0.000 1.422 333 F CB -0.173 38.263 39.000 -0.940 0.000 1.067 333 F HN -0.238 nan 8.300 nan 0.000 0.539 334 K N -0.964 119.315 120.400 -0.202 0.000 2.379 334 K HA -0.034 4.337 4.320 0.085 0.000 0.194 334 K C 0.159 176.825 176.600 0.110 0.000 1.031 334 K CA -0.168 56.069 56.287 -0.084 0.000 1.037 334 K CB -0.064 32.426 32.500 -0.017 0.000 0.824 334 K HN 0.055 nan 8.250 nan 0.000 0.516 335 W N 2.488 123.803 121.300 0.026 0.000 2.034 335 W HA 0.047 4.759 4.660 0.086 0.000 0.357 335 W C 1.200 177.734 176.519 0.025 0.000 1.326 335 W CA -1.298 56.079 57.345 0.053 0.000 1.318 335 W CB -0.310 29.222 29.460 0.119 0.000 1.193 335 W HN -0.065 nan 8.180 nan 0.000 0.620 336 S N 0.146 116.014 115.700 0.279 0.000 2.614 336 S HA 0.051 4.571 4.470 0.085 0.000 0.265 336 S C 0.758 175.471 174.600 0.187 0.000 1.303 336 S CA -0.379 57.912 58.200 0.152 0.000 1.000 336 S CB 1.322 64.573 63.200 0.084 0.000 0.935 336 S HN 0.408 nan 8.310 nan 0.000 0.551 337 Q N 0.834 120.711 119.800 0.128 0.000 2.224 337 Q HA -0.164 4.227 4.340 0.085 0.000 0.203 337 Q C 2.331 178.407 176.000 0.127 0.000 0.970 337 Q CA 2.128 58.014 55.803 0.139 0.000 0.865 337 Q CB -0.510 28.285 28.738 0.096 0.000 0.922 337 Q HN 0.951 nan 8.270 nan 0.000 0.445 338 Q N -0.436 119.418 119.800 0.089 0.000 2.119 338 Q HA -0.208 4.183 4.340 0.085 0.000 0.201 338 Q C 1.971 178.005 176.000 0.057 0.000 0.972 338 Q CA 1.629 57.469 55.803 0.062 0.000 0.847 338 Q CB -0.384 28.375 28.738 0.034 0.000 0.903 338 Q HN 0.296 nan 8.270 nan 0.000 0.433 339 K N 0.676 121.109 120.400 0.055 0.000 2.057 339 K HA -0.120 4.251 4.320 0.085 0.000 0.206 339 K C 2.282 178.947 176.600 0.109 0.000 1.050 339 K CA 1.086 57.361 56.287 -0.020 0.000 0.935 339 K CB 0.043 32.453 32.500 -0.150 0.000 0.715 339 K HN 0.170 nan 8.250 nan 0.000 0.439 340 R N 0.335 121.022 120.500 0.312 0.000 2.081 340 R HA -0.083 4.308 4.340 0.085 0.000 0.235 340 R C 2.085 178.510 176.300 0.207 0.000 1.131 340 R CA 1.655 57.984 56.100 0.382 0.000 0.960 340 R CB -0.325 30.190 30.300 0.359 0.000 0.856 340 R HN 0.291 nan 8.270 nan 0.000 0.436 341 N N 0.609 119.397 118.700 0.147 0.000 2.084 341 N HA -0.158 4.633 4.740 0.085 0.000 0.190 341 N C 1.602 177.157 175.510 0.076 0.000 1.030 341 N CA 1.146 54.260 53.050 0.106 0.000 0.849 341 N CB -0.234 38.306 38.487 0.088 0.000 1.012 341 N HN 0.189 nan 8.380 nan 0.000 0.423 342 E N 0.844 121.076 120.200 0.054 0.000 2.051 342 E HA -0.187 4.214 4.350 0.085 0.000 0.192 342 E C 1.861 178.480 176.600 0.031 0.000 0.991 342 E CA 0.800 57.215 56.400 0.025 0.000 0.799 342 E CB -0.269 29.425 29.700 -0.009 0.000 0.748 342 E HN 0.413 nan 8.360 nan 0.000 0.449 343 E N 1.074 121.304 120.200 0.050 0.000 2.085 343 E HA -0.146 4.255 4.350 0.085 0.000 0.194 343 E C 1.889 178.536 176.600 0.078 0.000 0.994 343 E CA 1.529 57.977 56.400 0.080 0.000 0.801 343 E CB -0.309 29.501 29.700 0.184 0.000 0.743 343 E HN 0.188 nan 8.360 nan 0.000 0.453 344 A N 0.882 123.751 122.820 0.081 0.000 1.865 344 A HA -0.249 4.122 4.320 0.085 0.000 0.217 344 A C 2.117 179.720 177.584 0.031 0.000 1.191 344 A CA 2.090 54.155 52.037 0.047 0.000 0.623 344 A CB -0.551 18.481 19.000 0.054 0.000 0.826 344 A HN 0.250 nan 8.150 nan 0.000 0.444 345 K N -0.346 120.076 120.400 0.038 0.000 2.097 345 K HA -0.179 4.192 4.320 0.085 0.000 0.206 345 K C 2.235 178.855 176.600 0.034 0.000 1.049 345 K CA 1.583 57.890 56.287 0.033 0.000 0.933 345 K CB -0.173 32.347 32.500 0.034 0.000 0.717 345 K HN 0.590 nan 8.250 nan 0.000 0.442 346 K N 1.554 121.974 120.400 0.032 0.000 2.026 346 K HA -0.148 4.223 4.320 0.085 0.000 0.208 346 K C 2.051 178.671 176.600 0.033 0.000 1.048 346 K CA 1.167 57.471 56.287 0.028 0.000 0.929 346 K CB -0.091 32.423 32.500 0.023 0.000 0.713 346 K HN 0.052 nan 8.250 nan 0.000 0.439 347 L N 1.017 122.262 121.223 0.036 0.000 2.056 347 L HA -0.163 4.228 4.340 0.085 0.000 0.207 347 L C 2.566 179.465 176.870 0.048 0.000 1.078 347 L CA 0.803 55.664 54.840 0.035 0.000 0.749 347 L CB -0.327 41.748 42.059 0.027 0.000 0.901 347 L HN 0.272 nan 8.230 nan 0.000 0.433 348 L N -0.496 120.760 121.223 0.055 0.000 2.056 348 L HA -0.203 4.187 4.340 0.085 0.000 0.207 348 L C 2.848 179.813 176.870 0.157 0.000 1.078 348 L CA 1.430 56.340 54.840 0.117 0.000 0.749 348 L CB -0.676 41.419 42.059 0.061 0.000 0.901 348 L HN 0.282 nan 8.230 nan 0.000 0.433 349 A N -0.089 122.784 122.820 0.088 0.000 1.908 349 A HA -0.245 4.126 4.320 0.085 0.000 0.218 349 A C 2.044 179.641 177.584 0.023 0.000 1.181 349 A CA 1.733 53.803 52.037 0.056 0.000 0.627 349 A CB -0.454 18.567 19.000 0.035 0.000 0.818 349 A HN 0.482 nan 8.150 nan 0.000 0.445 350 E N -0.396 119.817 120.200 0.023 0.000 2.153 350 E HA -0.073 4.328 4.350 0.085 0.000 0.194 350 E C 1.931 178.522 176.600 -0.016 0.000 0.988 350 E CA 0.854 57.255 56.400 0.002 0.000 0.811 350 E CB -0.233 29.472 29.700 0.009 0.000 0.746 350 E HN 0.618 nan 8.360 nan 0.000 0.466 351 A N 0.022 122.850 122.820 0.014 0.000 2.238 351 A HA 0.249 4.620 4.320 0.085 0.000 0.208 351 A C 1.641 179.095 177.584 -0.215 0.000 1.177 351 A CA 0.847 52.873 52.037 -0.018 0.000 0.804 351 A CB -0.193 18.883 19.000 0.126 0.000 0.823 351 A HN 0.345 nan 8.150 nan 0.000 0.482 352 G N -2.246 106.415 108.800 -0.232 0.000 2.179 352 G HA2 -0.198 3.813 3.960 0.085 0.000 0.220 352 G HA3 -0.198 3.813 3.960 0.085 0.000 0.220 352 G C -0.092 174.491 174.900 -0.528 0.000 0.990 352 G CA -0.096 44.763 45.100 -0.401 0.000 0.646 352 G HN 0.303 nan 8.290 nan 0.000 0.517 353 F N 2.080 122.003 119.950 -0.044 0.000 2.394 353 F HA 0.666 5.244 4.527 0.085 0.000 0.340 353 F C 1.092 176.876 175.800 -0.026 0.000 1.105 353 F CA 0.415 58.393 58.000 -0.037 0.000 1.124 353 F CB 1.777 40.751 39.000 -0.043 0.000 1.145 353 F HN 0.242 nan 8.300 nan 0.000 0.505 354 T N -1.289 113.351 114.554 0.142 0.000 2.831 354 T HA 0.671 5.072 4.350 0.085 0.000 0.287 354 T C 0.739 175.484 174.700 0.075 0.000 1.070 354 T CA -0.326 61.819 62.100 0.075 0.000 1.010 354 T CB 1.382 70.267 68.868 0.027 0.000 1.264 354 T HN 0.529 nan 8.240 nan 0.000 0.532 355 A N 0.118 122.966 122.820 0.046 0.000 1.930 355 A HA 0.006 4.377 4.320 0.085 0.000 0.217 355 A C 1.883 179.489 177.584 0.036 0.000 1.175 355 A CA 2.167 54.227 52.037 0.038 0.000 0.627 355 A CB -1.287 17.729 19.000 0.026 0.000 0.815 355 A HN 0.966 nan 8.150 nan 0.000 0.443 356 D N -1.114 119.304 120.400 0.031 0.000 2.234 356 D HA -0.028 4.663 4.640 0.085 0.000 0.205 356 D C 0.725 177.046 176.300 0.034 0.000 0.962 356 D CA 0.924 54.938 54.000 0.024 0.000 0.855 356 D CB 0.015 40.823 40.800 0.013 0.000 0.951 356 D HN 0.300 nan 8.370 nan 0.000 0.500 357 K N 0.780 121.212 120.400 0.053 0.000 2.920 357 K HA 0.246 4.617 4.320 0.085 0.000 0.175 357 K C -2.630 174.082 176.600 0.186 0.000 1.099 357 K CA -1.521 54.815 56.287 0.081 0.000 0.939 357 K CB 2.227 34.747 32.500 0.033 0.000 1.148 357 K HN 0.176 nan 8.250 nan 0.000 0.613 358 P HA 0.072 nan 4.420 nan 0.000 0.277 358 P C -0.638 176.741 177.300 0.131 0.000 1.271 358 P CA -0.798 62.391 63.100 0.148 0.000 0.795 358 P CB 0.822 32.552 31.700 0.050 0.000 1.101 359 L N 0.599 121.730 121.223 -0.154 0.000 2.290 359 L HA 0.436 4.827 4.340 0.085 0.000 0.284 359 L C -0.611 176.191 176.870 -0.113 0.000 1.078 359 L CA 0.729 55.315 54.840 -0.424 0.000 0.815 359 L CB 0.079 41.583 42.059 -0.927 0.000 1.162 359 L HN 0.274 nan 8.230 nan 0.000 0.435 360 T N 6.758 121.315 114.554 0.004 0.000 2.881 360 T HA 0.742 5.143 4.350 0.085 0.000 0.290 360 T C -0.938 173.856 174.700 0.155 0.000 1.000 360 T CA -0.125 61.970 62.100 -0.007 0.000 0.978 360 T CB 0.850 69.717 68.868 -0.001 0.000 0.997 360 T HN 0.521 nan 8.240 nan 0.000 0.443 361 F N -0.493 119.491 119.950 0.057 0.000 2.779 361 F HA 0.681 5.259 4.527 0.084 0.000 0.316 361 F C -1.378 174.493 175.800 0.119 0.000 1.164 361 F CA -1.372 56.708 58.000 0.134 0.000 0.924 361 F CB 0.763 39.954 39.000 0.319 0.000 1.348 361 F HN 0.228 nan 8.300 nan 0.000 0.467 362 D N 1.720 122.344 120.400 0.373 0.000 2.264 362 D HA 0.401 5.092 4.640 0.085 0.000 0.249 362 D C -1.024 175.485 176.300 0.349 0.000 1.070 362 D CA -0.016 54.135 54.000 0.251 0.000 0.912 362 D CB 2.484 43.419 40.800 0.225 0.000 1.193 362 D HN 0.692 nan 8.370 nan 0.000 0.427 363 L N 2.783 124.166 121.223 0.266 0.000 2.353 363 L HA 0.284 4.675 4.340 0.085 0.000 0.270 363 L C -1.351 175.731 176.870 0.353 0.000 1.003 363 L CA -0.866 54.177 54.840 0.339 0.000 0.862 363 L CB 1.047 43.272 42.059 0.277 0.000 1.221 363 L HN 0.157 nan 8.230 nan 0.000 0.430 364 L N 6.108 127.546 121.223 0.359 0.000 2.312 364 L HA 0.563 4.954 4.340 0.085 0.000 0.281 364 L C -0.968 176.150 176.870 0.414 0.000 1.070 364 L CA 0.066 55.096 54.840 0.316 0.000 0.805 364 L CB 1.077 43.294 42.059 0.265 0.000 1.174 364 L HN 0.532 nan 8.230 nan 0.000 0.434 365 Y N 2.505 122.869 120.300 0.106 0.000 2.597 365 Y HA 0.560 5.161 4.550 0.084 0.000 0.340 365 Y C -0.930 174.637 175.900 -0.555 0.000 1.097 365 Y CA -1.598 56.386 58.100 -0.193 0.000 1.037 365 Y CB 0.730 39.174 38.460 -0.026 0.000 1.305 365 Y HN 0.710 nan 8.280 nan 0.000 0.463 366 N N 0.802 118.901 118.700 -1.003 0.000 2.488 366 N HA 0.089 4.879 4.740 0.085 0.000 0.274 366 N C -0.601 174.853 175.510 -0.094 0.000 1.111 366 N CA -0.239 52.421 53.050 -0.650 0.000 0.974 366 N CB 1.138 39.345 38.487 -0.467 0.000 1.089 366 N HN 0.794 nan 8.380 nan 0.000 0.465 367 T N 1.421 115.902 114.554 -0.122 0.000 2.718 367 T HA 0.056 4.457 4.350 0.085 0.000 0.265 367 T C 0.310 175.089 174.700 0.132 0.000 1.014 367 T CA 0.658 62.765 62.100 0.011 0.000 1.172 367 T CB -0.454 68.404 68.868 -0.016 0.000 1.007 367 T HN 0.740 nan 8.240 nan 0.000 0.500 368 S N 1.770 117.606 115.700 0.227 0.000 2.675 368 S HA 0.155 4.676 4.470 0.085 0.000 0.297 368 S C 0.274 174.923 174.600 0.081 0.000 1.035 368 S CA -0.779 57.487 58.200 0.110 0.000 0.852 368 S CB 1.437 64.685 63.200 0.079 0.000 1.051 368 S HN 0.609 nan 8.310 nan 0.000 0.451 369 D N 1.853 122.252 120.400 -0.002 0.000 2.123 369 D HA -0.068 4.623 4.640 0.085 0.000 0.200 369 D C 1.858 178.111 176.300 -0.079 0.000 0.976 369 D CA 1.467 55.455 54.000 -0.021 0.000 0.831 369 D CB 0.038 40.825 40.800 -0.022 0.000 0.974 369 D HN 0.463 nan 8.370 nan 0.000 0.469 370 L N 1.168 122.303 121.223 -0.146 0.000 1.989 370 L HA -0.181 4.210 4.340 0.085 0.000 0.211 370 L C 2.264 179.035 176.870 -0.165 0.000 1.071 370 L CA 1.901 56.623 54.840 -0.196 0.000 0.749 370 L CB -0.947 40.934 42.059 -0.296 0.000 0.890 370 L HN 0.143 nan 8.230 nan 0.000 0.431 371 H N -0.320 118.749 119.070 -0.002 0.000 2.423 371 H HA -0.115 4.492 4.556 0.084 0.000 0.297 371 H C 2.163 177.246 175.328 -0.409 0.000 1.075 371 H CA 1.410 57.426 56.048 -0.053 0.000 1.342 371 H CB -0.184 29.624 29.762 0.077 0.000 1.395 371 H HN 0.459 nan 8.280 nan 0.000 0.530 372 K N 1.668 121.843 120.400 -0.374 0.000 2.025 372 K HA -0.126 4.244 4.320 0.085 0.000 0.207 372 K C 1.948 178.390 176.600 -0.264 0.000 1.049 372 K CA 1.104 57.065 56.287 -0.544 0.000 0.933 372 K CB 0.133 32.545 32.500 -0.146 0.000 0.714 372 K HN 0.134 nan 8.250 nan 0.000 0.438 373 K N 0.642 120.953 120.400 -0.147 0.000 2.063 373 K HA -0.145 4.226 4.320 0.085 0.000 0.208 373 K C 2.240 178.778 176.600 -0.102 0.000 1.048 373 K CA 1.578 57.803 56.287 -0.104 0.000 0.928 373 K CB -0.197 32.252 32.500 -0.085 0.000 0.713 373 K HN 0.180 nan 8.250 nan 0.000 0.442 374 L N 0.358 121.530 121.223 -0.085 0.000 2.046 374 L HA -0.177 4.213 4.340 0.085 0.000 0.208 374 L C 2.597 179.445 176.870 -0.037 0.000 1.077 374 L CA 1.137 55.950 54.840 -0.045 0.000 0.747 374 L CB -0.547 41.514 42.059 0.004 0.000 0.896 374 L HN 0.205 nan 8.230 nan 0.000 0.432 375 A N 0.154 122.931 122.820 -0.071 0.000 1.933 375 A HA -0.162 4.209 4.320 0.085 0.000 0.218 375 A C 2.220 179.728 177.584 -0.126 0.000 1.175 375 A CA 1.403 53.384 52.037 -0.093 0.000 0.628 375 A CB -0.633 18.259 19.000 -0.179 0.000 0.814 375 A HN 0.351 nan 8.150 nan 0.000 0.444 376 I N -0.280 120.217 120.570 -0.121 0.000 2.226 376 I HA -0.288 3.933 4.170 0.085 0.000 0.245 376 I C 2.974 179.034 176.117 -0.094 0.000 1.100 376 I CA 1.043 62.292 61.300 -0.085 0.000 1.374 376 I CB -0.314 37.645 38.000 -0.067 0.000 1.057 376 I HN 0.365 nan 8.210 nan 0.000 0.413 377 A N 0.341 123.098 122.820 -0.106 0.000 1.902 377 A HA -0.155 4.216 4.320 0.085 0.000 0.217 377 A C 2.425 179.903 177.584 -0.175 0.000 1.181 377 A CA 1.760 53.729 52.037 -0.114 0.000 0.623 377 A CB -0.962 17.977 19.000 -0.102 0.000 0.818 377 A HN 0.240 nan 8.150 nan 0.000 0.443 378 V N -0.137 119.618 119.914 -0.264 0.000 2.343 378 V HA -0.244 3.927 4.120 0.085 0.000 0.247 378 V C 3.057 178.888 176.094 -0.438 0.000 1.051 378 V CA 1.875 63.860 62.300 -0.526 0.000 1.036 378 V CB -1.240 30.097 31.823 -0.809 0.000 0.654 378 V HN 0.626 nan 8.190 nan 0.000 0.451 379 A N -0.597 122.091 122.820 -0.220 0.000 1.883 379 A HA -0.267 4.104 4.320 0.085 0.000 0.217 379 A C 2.578 180.154 177.584 -0.013 0.000 1.186 379 A CA 2.445 54.449 52.037 -0.054 0.000 0.624 379 A CB -0.842 18.132 19.000 -0.043 0.000 0.822 379 A HN 0.497 nan 8.150 nan 0.000 0.444 380 S N -0.605 115.067 115.700 -0.047 0.000 2.368 380 S HA -0.091 4.430 4.470 0.085 0.000 0.224 380 S C 1.920 176.518 174.600 -0.004 0.000 1.029 380 S CA 1.305 59.492 58.200 -0.021 0.000 0.988 380 S CB -0.525 62.654 63.200 -0.034 0.000 0.838 380 S HN 0.471 nan 8.310 nan 0.000 0.462 381 I N 0.010 120.550 120.570 -0.050 0.000 2.179 381 I HA -0.165 4.056 4.170 0.085 0.000 0.242 381 I C 2.188 178.363 176.117 0.097 0.000 1.088 381 I CA 1.094 62.378 61.300 -0.027 0.000 1.357 381 I CB -0.377 37.545 38.000 -0.130 0.000 1.051 381 I HN 0.416 nan 8.210 nan 0.000 0.409 382 W N 1.504 122.787 121.300 -0.029 0.000 2.388 382 W HA -0.170 4.541 4.660 0.085 0.000 0.294 382 W C 2.666 179.169 176.519 -0.028 0.000 1.212 382 W CA 1.052 58.383 57.345 -0.024 0.000 1.271 382 W CB -0.733 28.708 29.460 -0.032 0.000 1.126 382 W HN 0.097 nan 8.180 nan 0.000 0.535 383 K N 1.117 121.626 120.400 0.183 0.000 2.001 383 K HA -0.170 4.201 4.320 0.085 0.000 0.208 383 K C 2.060 178.703 176.600 0.071 0.000 1.048 383 K CA 1.679 58.017 56.287 0.085 0.000 0.932 383 K CB -0.691 31.836 32.500 0.045 0.000 0.715 383 K HN -0.265 nan 8.250 nan 0.000 0.437 384 K N 0.334 120.774 120.400 0.067 0.000 2.002 384 K HA -0.106 4.265 4.320 0.085 0.000 0.209 384 K C 1.532 178.170 176.600 0.064 0.000 1.048 384 K CA 1.739 58.057 56.287 0.052 0.000 0.930 384 K CB -0.259 32.264 32.500 0.039 0.000 0.714 384 K HN 0.189 nan 8.250 nan 0.000 0.438 385 N N 0.378 119.134 118.700 0.093 0.000 2.376 385 N HA -0.050 4.741 4.740 0.085 0.000 0.177 385 N C 1.451 177.018 175.510 0.095 0.000 1.024 385 N CA 0.608 53.718 53.050 0.100 0.000 0.893 385 N CB 0.299 38.869 38.487 0.137 0.000 0.980 385 N HN 0.205 nan 8.380 nan 0.000 0.439 386 L N -1.550 119.732 121.223 0.100 0.000 3.039 386 L HA 0.304 4.695 4.340 0.085 0.000 0.269 386 L C 0.351 177.236 176.870 0.024 0.000 1.169 386 L CA 0.178 55.051 54.840 0.054 0.000 0.986 386 L CB 0.314 42.397 42.059 0.039 0.000 1.377 386 L HN 0.203 nan 8.230 nan 0.000 0.575 387 G N 1.499 110.320 108.800 0.034 0.000 2.198 387 G HA2 -0.253 3.758 3.960 0.085 0.000 0.260 387 G HA3 -0.253 3.758 3.960 0.085 0.000 0.260 387 G C 0.074 174.967 174.900 -0.011 0.000 1.025 387 G CA 0.454 45.565 45.100 0.017 0.000 0.769 387 G HN 0.462 nan 8.290 nan 0.000 0.507 388 V N -2.893 117.007 119.914 -0.023 0.000 2.612 388 V HA 0.822 4.993 4.120 0.085 0.000 0.301 388 V C -0.023 176.019 176.094 -0.087 0.000 1.046 388 V CA -1.742 60.509 62.300 -0.082 0.000 0.946 388 V CB 1.948 33.694 31.823 -0.129 0.000 1.003 388 V HN 0.195 nan 8.190 nan 0.000 0.459 389 N N 1.937 120.545 118.700 -0.154 0.000 2.362 389 N HA 0.705 5.496 4.740 0.085 0.000 0.298 389 N C -1.183 174.124 175.510 -0.337 0.000 1.048 389 N CA -0.312 52.642 53.050 -0.160 0.000 0.858 389 N CB 2.255 40.685 38.487 -0.096 0.000 1.218 389 N HN 0.625 nan 8.380 nan 0.000 0.488 390 V N 2.008 121.764 119.914 -0.264 0.000 2.735 390 V HA 0.343 4.514 4.120 0.085 0.000 0.310 390 V C -0.555 175.461 176.094 -0.130 0.000 1.061 390 V CA -0.891 61.204 62.300 -0.343 0.000 0.913 390 V CB 2.065 33.720 31.823 -0.281 0.000 1.005 390 V HN 0.604 nan 8.190 nan 0.000 0.428 391 N N 3.854 122.508 118.700 -0.077 0.000 2.485 391 N HA 0.506 5.297 4.740 0.085 0.000 0.243 391 N C -0.960 174.594 175.510 0.072 0.000 0.987 391 N CA -0.584 52.473 53.050 0.011 0.000 0.940 391 N CB 1.185 39.688 38.487 0.027 0.000 1.122 391 N HN 0.392 nan 8.380 nan 0.000 0.509 392 L N 2.202 123.484 121.223 0.098 0.000 2.426 392 L HA 0.220 4.611 4.340 0.085 0.000 0.271 392 L C 0.196 177.175 176.870 0.181 0.000 1.169 392 L CA 0.568 55.523 54.840 0.192 0.000 0.836 392 L CB 0.364 42.558 42.059 0.226 0.000 1.112 392 L HN 0.530 nan 8.230 nan 0.000 0.465 393 E N 2.749 123.059 120.200 0.183 0.000 2.290 393 E HA 0.331 4.732 4.350 0.085 0.000 0.274 393 E C -1.197 175.247 176.600 -0.259 0.000 0.889 393 E CA -0.834 55.582 56.400 0.027 0.000 0.760 393 E CB 1.748 31.480 29.700 0.053 0.000 1.206 393 E HN 0.579 nan 8.360 nan 0.000 0.419 394 N N 2.543 121.000 118.700 -0.405 0.000 2.417 394 N HA 0.302 5.092 4.740 0.085 0.000 0.300 394 N C -0.780 174.547 175.510 -0.305 0.000 1.102 394 N CA -0.625 51.986 53.050 -0.731 0.000 0.886 394 N CB 2.118 40.165 38.487 -0.733 0.000 1.203 394 N HN 0.433 nan 8.380 nan 0.000 0.496 395 Q N 0.292 119.939 119.800 -0.256 0.000 2.359 395 Q HA 0.236 4.627 4.340 0.085 0.000 0.274 395 Q C -0.857 175.124 176.000 -0.033 0.000 1.074 395 Q CA -0.753 55.008 55.803 -0.070 0.000 0.810 395 Q CB 2.734 31.500 28.738 0.047 0.000 1.342 395 Q HN 0.559 nan 8.270 nan 0.000 0.427 396 E N 1.442 121.658 120.200 0.026 0.000 2.436 396 E HA -0.157 4.244 4.350 0.085 0.000 0.262 396 E C 0.376 177.092 176.600 0.194 0.000 1.063 396 E CA 0.039 56.490 56.400 0.085 0.000 0.944 396 E CB 0.893 30.645 29.700 0.085 0.000 0.950 396 E HN 0.698 nan 8.360 nan 0.000 0.444 397 W N 2.595 123.903 121.300 0.013 0.000 2.290 397 W HA -0.365 4.347 4.660 0.085 0.000 0.328 397 W C 2.060 178.666 176.519 0.145 0.000 1.272 397 W CA 2.010 59.409 57.345 0.089 0.000 1.262 397 W CB -0.123 29.362 29.460 0.042 0.000 1.151 397 W HN 0.528 nan 8.180 nan 0.000 0.473 398 K N 0.207 120.673 120.400 0.109 0.000 2.063 398 K HA -0.166 4.205 4.320 0.085 0.000 0.208 398 K C 1.945 178.511 176.600 -0.057 0.000 1.048 398 K CA 2.771 59.026 56.287 -0.054 0.000 0.928 398 K CB -0.929 31.597 32.500 0.044 0.000 0.713 398 K HN 0.031 nan 8.250 nan 0.000 0.442 399 T N 0.498 115.065 114.554 0.022 0.000 2.746 399 T HA -0.105 4.296 4.350 0.085 0.000 0.267 399 T C 1.438 176.148 174.700 0.017 0.000 1.039 399 T CA 1.322 63.434 62.100 0.018 0.000 1.142 399 T CB -0.503 68.391 68.868 0.042 0.000 0.866 399 T HN 0.306 nan 8.240 nan 0.000 0.444 400 F N 1.962 121.833 119.950 -0.131 0.000 2.126 400 F HA -0.053 4.524 4.527 0.084 0.000 0.299 400 F C 1.858 177.494 175.800 -0.272 0.000 1.096 400 F CA 1.106 58.997 58.000 -0.182 0.000 1.255 400 F CB -0.556 38.364 39.000 -0.133 0.000 0.997 400 F HN 0.060 nan 8.300 nan 0.000 0.479 401 L N -0.294 120.682 121.223 -0.411 0.000 2.056 401 L HA -0.185 4.206 4.340 0.085 0.000 0.207 401 L C 2.217 178.954 176.870 -0.221 0.000 1.078 401 L CA 1.361 55.905 54.840 -0.493 0.000 0.749 401 L CB -0.905 40.863 42.059 -0.485 0.000 0.901 401 L HN 0.049 nan 8.230 nan 0.000 0.433 402 D N -0.274 120.040 120.400 -0.143 0.000 2.104 402 D HA -0.160 4.531 4.640 0.085 0.000 0.194 402 D C 2.169 178.437 176.300 -0.053 0.000 0.994 402 D CA 1.681 55.648 54.000 -0.054 0.000 0.830 402 D CB -0.265 40.505 40.800 -0.050 0.000 0.959 402 D HN 0.202 nan 8.370 nan 0.000 0.452 403 T N 0.837 115.323 114.554 -0.114 0.000 2.665 403 T HA -0.175 4.226 4.350 0.085 0.000 0.268 403 T C 2.023 176.630 174.700 -0.156 0.000 1.035 403 T CA 1.283 63.321 62.100 -0.103 0.000 1.151 403 T CB -0.093 68.708 68.868 -0.111 0.000 0.862 403 T HN 0.170 nan 8.240 nan 0.000 0.438 404 R N -0.088 120.145 120.500 -0.445 0.000 2.075 404 R HA -0.039 4.352 4.340 0.085 0.000 0.232 404 R C 2.530 178.747 176.300 -0.137 0.000 1.126 404 R CA 1.166 56.896 56.100 -0.617 0.000 0.963 404 R CB -0.349 29.370 30.300 -0.970 0.000 0.858 404 R HN 0.524 nan 8.270 nan 0.000 0.435 405 H N 0.756 119.768 119.070 -0.097 0.000 2.387 405 H HA -0.100 4.507 4.556 0.084 0.000 0.299 405 H C 1.960 177.369 175.328 0.136 0.000 1.090 405 H CA 1.406 57.459 56.048 0.008 0.000 1.332 405 H CB 0.127 29.845 29.762 -0.073 0.000 1.386 405 H HN 0.362 nan 8.280 nan 0.000 0.516 406 Q N -0.329 119.577 119.800 0.176 0.000 2.291 406 Q HA -0.020 4.371 4.340 0.085 0.000 0.205 406 Q C 1.177 177.226 176.000 0.082 0.000 0.970 406 Q CA 0.653 56.530 55.803 0.122 0.000 0.876 406 Q CB 0.305 29.084 28.738 0.068 0.000 0.935 406 Q HN 0.635 nan 8.270 nan 0.000 0.455 407 G N 1.504 110.384 108.800 0.133 0.000 2.176 407 G HA2 -0.263 3.748 3.960 0.085 0.000 0.252 407 G HA3 -0.263 3.748 3.960 0.085 0.000 0.252 407 G C 0.283 175.183 174.900 -0.001 0.000 1.024 407 G CA 0.540 45.574 45.100 -0.111 0.000 0.755 407 G HN 0.395 nan 8.290 nan 0.000 0.507 408 T N -1.202 113.455 114.554 0.172 0.000 3.389 408 T HA 0.621 5.022 4.350 0.085 0.000 0.238 408 T C -0.009 174.825 174.700 0.223 0.000 1.178 408 T CA 0.029 62.195 62.100 0.111 0.000 1.117 408 T CB -0.562 68.350 68.868 0.072 0.000 1.177 408 T HN 1.559 nan 8.240 nan 0.000 0.653 409 F N -1.765 118.146 119.950 -0.065 0.000 2.779 409 F HA 0.744 5.322 4.527 0.085 0.000 0.316 409 F C -0.835 174.924 175.800 -0.068 0.000 1.164 409 F CA -1.395 56.578 58.000 -0.044 0.000 0.924 409 F CB 0.638 39.601 39.000 -0.063 0.000 1.348 409 F HN -0.138 nan 8.300 nan 0.000 0.467 410 D N 0.435 120.801 120.400 -0.056 0.000 3.032 410 D HA 0.302 4.993 4.640 0.085 0.000 0.280 410 D C -0.367 175.578 176.300 -0.591 0.000 1.381 410 D CA 1.094 54.866 54.000 -0.380 0.000 1.068 410 D CB 0.589 41.385 40.800 -0.006 0.000 1.148 410 D HN 0.248 nan 8.370 nan 0.000 0.401 411 V N 0.414 120.283 119.914 -0.074 0.000 2.735 411 V HA 0.778 4.949 4.120 0.085 0.000 0.310 411 V C -0.759 175.577 176.094 0.403 0.000 1.061 411 V CA -0.905 61.459 62.300 0.108 0.000 0.913 411 V CB 1.870 33.752 31.823 0.098 0.000 1.005 411 V HN 0.331 nan 8.190 nan 0.000 0.428 412 A N 3.870 126.909 122.820 0.366 0.000 2.449 412 A HA 0.852 5.223 4.320 0.085 0.000 0.302 412 A C -0.304 177.407 177.584 0.212 0.000 1.048 412 A CA -0.920 51.261 52.037 0.240 0.000 0.708 412 A CB 1.444 20.331 19.000 -0.188 0.000 1.274 412 A HN 1.036 nan 8.150 nan 0.000 0.410 413 R N 0.917 121.566 120.500 0.248 0.000 2.774 413 R HA 0.694 5.085 4.340 0.085 0.000 0.269 413 R C -0.045 176.032 176.300 -0.372 0.000 1.068 413 R CA 0.507 56.474 56.100 -0.223 0.000 1.180 413 R CB 0.433 30.613 30.300 -0.200 0.000 1.077 413 R HN 1.708 nan 8.270 nan 0.000 0.513 414 A N 0.126 122.435 122.820 -0.852 0.000 2.594 414 A HA 0.632 5.003 4.320 0.085 0.000 0.296 414 A C -1.042 176.019 177.584 -0.872 0.000 1.056 414 A CA -0.409 51.154 52.037 -0.791 0.000 0.693 414 A CB 1.579 19.913 19.000 -1.110 0.000 1.278 414 A HN 0.998 nan 8.150 nan 0.000 0.408 415 G N 0.289 108.894 108.800 -0.324 0.000 2.617 415 G HA2 0.601 4.611 3.960 0.085 0.000 0.306 415 G HA3 0.601 4.611 3.960 0.085 0.000 0.306 415 G C -1.175 173.876 174.900 0.251 0.000 1.360 415 G CA -0.329 44.773 45.100 0.003 0.000 0.983 415 G HN 0.943 nan 8.290 nan 0.000 0.496 416 W N 2.659 124.048 121.300 0.148 0.000 2.683 416 W HA 0.522 5.236 4.660 0.089 0.000 0.329 416 W C -1.316 175.044 176.519 -0.266 0.000 1.037 416 W CA -0.908 56.399 57.345 -0.062 0.000 1.232 416 W CB 1.954 31.323 29.460 -0.151 0.000 1.390 416 W HN 0.484 nan 8.180 nan 0.000 0.465 417 c N 4.060 122.129 118.600 -0.886 0.000 2.411 417 c HA 0.688 5.309 4.570 0.085 0.000 0.330 417 c C 0.910 174.454 174.090 -0.910 0.000 1.224 417 c CA -0.472 55.417 56.329 -0.733 0.000 1.770 417 c CB 0.713 42.845 42.510 -0.631 0.000 2.297 417 c HN 0.701 nan 8.230 nan 0.000 0.507 418 A N 2.041 124.604 122.820 -0.429 0.000 2.520 418 A HA 0.191 4.562 4.320 0.085 0.000 0.235 418 A C 0.812 178.235 177.584 -0.268 0.000 1.065 418 A CA 0.384 52.236 52.037 -0.308 0.000 0.764 418 A CB 0.190 19.162 19.000 -0.048 0.000 1.002 418 A HN 0.936 nan 8.150 nan 0.000 0.502 419 D N -0.871 119.415 120.400 -0.190 0.000 2.338 419 D HA 0.163 4.854 4.640 0.085 0.000 0.208 419 D C -0.318 176.106 176.300 0.206 0.000 0.997 419 D CA 1.409 55.436 54.000 0.045 0.000 0.880 419 D CB 0.203 41.063 40.800 0.100 0.000 0.980 419 D HN 0.675 nan 8.370 nan 0.000 0.509 420 Y N -1.443 118.880 120.300 0.039 0.000 2.544 420 Y HA 0.479 5.078 4.550 0.082 0.000 0.342 420 Y C -0.646 175.241 175.900 -0.021 0.000 1.062 420 Y CA -1.549 56.557 58.100 0.011 0.000 1.023 420 Y CB 0.445 38.901 38.460 -0.006 0.000 1.308 420 Y HN -0.405 nan 8.280 nan 0.000 0.457 421 N N 3.010 121.746 118.700 0.059 0.000 2.895 421 N HA 0.180 4.971 4.740 0.085 0.000 0.277 421 N C -1.127 174.339 175.510 -0.073 0.000 1.185 421 N CA 0.429 53.460 53.050 -0.031 0.000 1.106 421 N CB -0.269 38.233 38.487 0.025 0.000 1.422 421 N HN 0.758 nan 8.380 nan 0.000 0.521 422 E N 2.109 122.177 120.200 -0.220 0.000 2.400 422 E HA 0.219 4.620 4.350 0.085 0.000 0.285 422 E C -2.386 173.949 176.600 -0.442 0.000 1.005 422 E CA -1.443 54.784 56.400 -0.289 0.000 0.816 422 E CB 1.769 31.305 29.700 -0.274 0.000 1.220 422 E HN 0.062 nan 8.360 nan 0.000 0.426 423 P HA -0.145 nan 4.420 nan 0.000 0.217 423 P C 1.196 178.135 177.300 -0.602 0.000 1.148 423 P CA 2.116 64.829 63.100 -0.645 0.000 0.828 423 P CB 0.058 31.191 31.700 -0.946 0.000 0.783 424 T N -4.435 109.742 114.554 -0.628 0.000 3.007 424 T HA -0.103 4.298 4.350 0.085 0.000 0.270 424 T C 1.980 176.481 174.700 -0.332 0.000 1.107 424 T CA 1.292 63.184 62.100 -0.346 0.000 1.118 424 T CB -1.170 67.653 68.868 -0.075 0.000 0.889 424 T HN -0.003 nan 8.240 nan 0.000 0.506 425 S N -0.047 115.295 115.700 -0.596 0.000 2.400 425 S HA -0.020 4.501 4.470 0.085 0.000 0.232 425 S C 1.337 175.811 174.600 -0.210 0.000 1.025 425 S CA 0.850 58.653 58.200 -0.662 0.000 0.993 425 S CB -0.554 62.036 63.200 -1.018 0.000 0.808 425 S HN 0.570 nan 8.310 nan 0.000 0.478 426 F N 1.004 120.761 119.950 -0.322 0.000 2.164 426 F HA 0.297 4.874 4.527 0.082 0.000 0.287 426 F C 1.988 177.644 175.800 -0.239 0.000 1.086 426 F CA 0.579 58.360 58.000 -0.364 0.000 1.249 426 F CB -0.613 38.026 39.000 -0.603 0.000 1.059 426 F HN 0.102 nan 8.300 nan 0.000 0.490 427 L N 0.062 121.298 121.223 0.022 0.000 2.127 427 L HA -0.244 4.147 4.340 0.085 0.000 0.211 427 L C 1.895 178.837 176.870 0.120 0.000 1.089 427 L CA 0.992 55.930 54.840 0.164 0.000 0.757 427 L CB -0.731 41.363 42.059 0.058 0.000 0.899 427 L HN 0.149 nan 8.230 nan 0.000 0.434 428 N N -0.474 118.126 118.700 -0.167 0.000 2.381 428 N HA -0.135 4.655 4.740 0.085 0.000 0.182 428 N C 1.916 177.305 175.510 -0.203 0.000 1.025 428 N CA 1.696 54.562 53.050 -0.307 0.000 0.888 428 N CB -0.399 37.442 38.487 -1.076 0.000 0.965 428 N HN 0.465 nan 8.380 nan 0.000 0.438 429 T N -2.353 112.063 114.554 -0.229 0.000 3.072 429 T HA 0.044 4.445 4.350 0.085 0.000 0.266 429 T C 1.418 176.019 174.700 -0.165 0.000 1.127 429 T CA 0.585 62.551 62.100 -0.223 0.000 1.107 429 T CB -0.004 68.500 68.868 -0.606 0.000 0.910 429 T HN -0.021 nan 8.240 nan 0.000 0.513 430 M N 0.706 120.267 119.600 -0.065 0.000 2.428 430 M HA 0.412 4.943 4.480 0.085 0.000 0.239 430 M C 0.292 176.629 176.300 0.062 0.000 1.121 430 M CA -0.123 55.083 55.300 -0.157 0.000 1.019 430 M CB -0.519 31.743 32.600 -0.563 0.000 1.485 430 M HN 0.293 nan 8.290 nan 0.000 0.484 431 L N 0.326 121.686 121.223 0.229 0.000 2.485 431 L HA 0.015 4.405 4.340 0.085 0.000 0.275 431 L C 1.763 178.700 176.870 0.111 0.000 1.207 431 L CA -0.325 54.670 54.840 0.259 0.000 0.855 431 L CB 0.350 42.540 42.059 0.218 0.000 1.114 431 L HN 0.204 nan 8.230 nan 0.000 0.485 432 S N 1.355 117.100 115.700 0.075 0.000 2.378 432 S HA -0.227 4.294 4.470 0.085 0.000 0.229 432 S C 1.201 175.804 174.600 0.004 0.000 1.052 432 S CA 2.040 60.239 58.200 -0.001 0.000 1.084 432 S CB -0.288 62.905 63.200 -0.011 0.000 0.950 432 S HN 0.935 nan 8.310 nan 0.000 0.440 433 D N 0.596 121.015 120.400 0.032 0.000 2.325 433 D HA 0.145 4.836 4.640 0.085 0.000 0.225 433 D C 0.350 176.669 176.300 0.033 0.000 1.096 433 D CA -0.016 53.999 54.000 0.025 0.000 0.844 433 D CB -0.355 40.464 40.800 0.031 0.000 0.925 433 D HN 0.186 nan 8.370 nan 0.000 0.513 434 S N 0.368 116.099 115.700 0.051 0.000 2.549 434 S HA 0.096 4.617 4.470 0.085 0.000 0.283 434 S C 1.552 176.155 174.600 0.005 0.000 1.320 434 S CA 0.093 58.338 58.200 0.074 0.000 1.058 434 S CB 0.773 64.038 63.200 0.108 0.000 0.882 434 S HN 0.303 nan 8.310 nan 0.000 0.498 435 S N 3.783 119.478 115.700 -0.008 0.000 2.474 435 S HA -0.075 4.446 4.470 0.085 0.000 0.235 435 S C 0.903 175.494 174.600 -0.014 0.000 0.997 435 S CA 1.093 59.275 58.200 -0.029 0.000 0.949 435 S CB -0.629 62.533 63.200 -0.063 0.000 0.766 435 S HN 0.856 nan 8.310 nan 0.000 0.517 436 N N 1.661 120.329 118.700 -0.055 0.000 2.322 436 N HA 0.145 4.935 4.740 0.085 0.000 0.194 436 N C -0.017 175.338 175.510 -0.258 0.000 1.126 436 N CA -0.093 52.869 53.050 -0.148 0.000 0.845 436 N CB -0.015 38.327 38.487 -0.242 0.000 0.976 436 N HN 0.243 nan 8.380 nan 0.000 0.475 437 N N 1.248 119.819 118.700 -0.215 0.000 2.807 437 N HA 0.014 4.805 4.740 0.085 0.000 0.259 437 N C 0.490 175.714 175.510 -0.476 0.000 1.149 437 N CA 0.144 53.016 53.050 -0.297 0.000 1.042 437 N CB 0.316 38.684 38.487 -0.199 0.000 1.367 437 N HN 0.196 nan 8.380 nan 0.000 0.516 438 T N -1.351 112.917 114.554 -0.477 0.000 3.100 438 T HA 0.114 4.515 4.350 0.085 0.000 0.253 438 T C 1.596 176.218 174.700 -0.131 0.000 1.118 438 T CA 0.396 62.212 62.100 -0.474 0.000 1.058 438 T CB 0.179 68.728 68.868 -0.531 0.000 0.953 438 T HN 0.276 nan 8.240 nan 0.000 0.515 439 A N 1.047 123.774 122.820 -0.155 0.000 2.119 439 A HA 0.121 4.492 4.320 0.085 0.000 0.216 439 A C 0.863 178.501 177.584 0.090 0.000 1.152 439 A CA 0.691 52.726 52.037 -0.003 0.000 0.708 439 A CB -0.884 18.031 19.000 -0.142 0.000 0.805 439 A HN 0.701 nan 8.150 nan 0.000 0.460 440 H N -3.736 115.318 119.070 -0.027 0.000 2.770 440 H HA -0.227 4.380 4.556 0.085 0.000 0.309 440 H C -0.319 175.009 175.328 -0.000 0.000 1.206 440 H CA 1.072 57.104 56.048 -0.026 0.000 1.147 440 H CB -2.373 27.358 29.762 -0.051 0.000 1.422 440 H HN 0.695 nan 8.280 nan 0.000 0.420 441 Y N 1.269 121.505 120.300 -0.108 0.000 2.320 441 Y HA 0.453 5.054 4.550 0.085 0.000 0.334 441 Y C -0.315 175.512 175.900 -0.122 0.000 1.055 441 Y CA -0.852 57.166 58.100 -0.136 0.000 1.143 441 Y CB 0.893 39.212 38.460 -0.237 0.000 1.193 441 Y HN 0.078 nan 8.280 nan 0.000 0.477 442 K N 5.145 125.214 120.400 -0.550 0.000 2.640 442 K HA 0.311 4.682 4.320 0.085 0.000 0.245 442 K C -1.353 174.906 176.600 -0.568 0.000 0.962 442 K CA -0.576 55.449 56.287 -0.438 0.000 0.896 442 K CB 1.629 34.014 32.500 -0.192 0.000 1.147 442 K HN 0.557 nan 8.250 nan 0.000 0.445 443 S N 3.627 118.980 115.700 -0.578 0.000 2.774 443 S HA 0.358 4.879 4.470 0.085 0.000 0.297 443 S C -2.164 172.405 174.600 -0.053 0.000 1.143 443 S CA -1.749 56.250 58.200 -0.335 0.000 1.090 443 S CB 1.099 64.069 63.200 -0.384 0.000 1.019 443 S HN 0.215 nan 8.310 nan 0.000 0.482 444 P HA -0.066 nan 4.420 nan 0.000 0.215 444 P C 1.474 178.805 177.300 0.053 0.000 1.153 444 P CA 1.534 64.643 63.100 0.015 0.000 0.853 444 P CB 0.117 31.817 31.700 -0.001 0.000 0.788 445 A N -1.006 121.853 122.820 0.064 0.000 1.865 445 A HA -0.220 4.151 4.320 0.085 0.000 0.217 445 A C 2.164 179.828 177.584 0.132 0.000 1.191 445 A CA 1.593 53.682 52.037 0.086 0.000 0.623 445 A CB -1.863 17.192 19.000 0.091 0.000 0.826 445 A HN 0.170 nan 8.150 nan 0.000 0.444 446 F N 1.262 121.241 119.950 0.050 0.000 2.102 446 F HA -0.208 4.369 4.527 0.084 0.000 0.298 446 F C 1.823 177.666 175.800 0.073 0.000 1.105 446 F CA 2.180 60.236 58.000 0.093 0.000 1.239 446 F CB -0.204 38.909 39.000 0.187 0.000 0.991 446 F HN 0.246 nan 8.300 nan 0.000 0.474 447 D N 0.446 120.978 120.400 0.221 0.000 2.123 447 D HA -0.220 4.471 4.640 0.085 0.000 0.196 447 D C 2.111 178.415 176.300 0.007 0.000 0.992 447 D CA 1.520 55.587 54.000 0.112 0.000 0.833 447 D CB -0.433 40.438 40.800 0.117 0.000 0.954 447 D HN 0.188 nan 8.370 nan 0.000 0.455 448 K N 0.948 121.355 120.400 0.011 0.000 2.057 448 K HA -0.051 4.319 4.320 0.085 0.000 0.207 448 K C 2.154 178.730 176.600 -0.040 0.000 1.049 448 K CA 0.825 57.109 56.287 -0.004 0.000 0.931 448 K CB -0.647 31.858 32.500 0.009 0.000 0.714 448 K HN 0.138 nan 8.250 nan 0.000 0.440 449 L N 0.319 121.494 121.223 -0.080 0.000 2.012 449 L HA -0.192 4.199 4.340 0.085 0.000 0.210 449 L C 2.236 179.030 176.870 -0.127 0.000 1.073 449 L CA 0.925 55.699 54.840 -0.110 0.000 0.748 449 L CB -0.490 41.484 42.059 -0.141 0.000 0.891 449 L HN 0.188 nan 8.230 nan 0.000 0.431 450 I N 0.011 120.463 120.570 -0.197 0.000 2.315 450 I HA -0.195 4.026 4.170 0.085 0.000 0.248 450 I C 2.822 178.943 176.117 0.007 0.000 1.117 450 I CA 1.439 62.680 61.300 -0.097 0.000 1.404 450 I CB -1.556 36.340 38.000 -0.174 0.000 1.071 450 I HN 0.168 nan 8.210 nan 0.000 0.419 451 A N 0.665 123.488 122.820 0.006 0.000 1.933 451 A HA -0.209 4.162 4.320 0.085 0.000 0.218 451 A C 1.911 179.497 177.584 0.004 0.000 1.175 451 A CA 1.821 53.879 52.037 0.035 0.000 0.628 451 A CB -0.565 18.456 19.000 0.035 0.000 0.814 451 A HN 0.341 nan 8.150 nan 0.000 0.444 452 D N -0.380 120.009 120.400 -0.018 0.000 2.264 452 D HA -0.102 4.589 4.640 0.085 0.000 0.208 452 D C 2.229 178.501 176.300 -0.046 0.000 0.966 452 D CA 1.721 55.701 54.000 -0.032 0.000 0.864 452 D CB -0.554 40.222 40.800 -0.041 0.000 0.933 452 D HN 0.655 nan 8.370 nan 0.000 0.499 453 T N -1.381 113.147 114.554 -0.044 0.000 2.881 453 T HA -0.105 4.295 4.350 0.085 0.000 0.270 453 T C 1.795 176.483 174.700 -0.020 0.000 1.068 453 T CA 0.727 62.785 62.100 -0.071 0.000 1.131 453 T CB -0.237 68.609 68.868 -0.038 0.000 0.871 453 T HN 0.163 nan 8.240 nan 0.000 0.479 454 L N -0.868 120.351 121.223 -0.008 0.000 2.728 454 L HA 0.418 4.808 4.340 0.085 0.000 0.238 454 L C 2.291 179.133 176.870 -0.046 0.000 1.143 454 L CA -0.042 54.780 54.840 -0.030 0.000 0.937 454 L CB 0.156 42.152 42.059 -0.104 0.000 1.225 454 L HN 0.128 nan 8.230 nan 0.000 0.507 455 K N -0.053 120.324 120.400 -0.037 0.000 2.284 455 K HA 0.062 4.433 4.320 0.085 0.000 0.198 455 K C 0.655 177.243 176.600 -0.020 0.000 1.048 455 K CA 0.223 56.493 56.287 -0.029 0.000 0.987 455 K CB 0.571 33.056 32.500 -0.025 0.000 0.800 455 K HN 0.158 nan 8.250 nan 0.000 0.486 456 V N -1.443 118.456 119.914 -0.026 0.000 2.686 456 V HA 0.488 4.659 4.120 0.085 0.000 0.295 456 V C 0.216 176.304 176.094 -0.009 0.000 1.057 456 V CA -0.616 61.672 62.300 -0.021 0.000 1.012 456 V CB 1.451 33.251 31.823 -0.038 0.000 1.006 456 V HN 0.034 nan 8.190 nan 0.000 0.477 457 A N 2.358 125.181 122.820 0.005 0.000 2.842 457 A HA 0.550 4.921 4.320 0.085 0.000 0.298 457 A C 0.055 177.652 177.584 0.020 0.000 1.293 457 A CA 0.037 52.089 52.037 0.025 0.000 0.959 457 A CB -1.037 17.992 19.000 0.050 0.000 1.119 457 A HN 1.050 nan 8.150 nan 0.000 0.564 458 D N -1.329 119.071 120.400 -0.000 0.000 2.896 458 D HA 0.282 4.973 4.640 0.085 0.000 0.241 458 D C 0.182 176.470 176.300 -0.019 0.000 1.188 458 D CA -0.424 53.574 54.000 -0.003 0.000 0.879 458 D CB 1.388 42.182 40.800 -0.010 0.000 1.553 458 D HN -0.001 nan 8.370 nan 0.000 0.515 459 D N 1.436 121.833 120.400 -0.004 0.000 2.117 459 D HA -0.106 4.585 4.640 0.085 0.000 0.198 459 D C 1.380 177.659 176.300 -0.034 0.000 0.982 459 D CA 1.291 55.288 54.000 -0.006 0.000 0.828 459 D CB 0.359 41.175 40.800 0.026 0.000 0.967 459 D HN 0.517 nan 8.370 nan 0.000 0.464 460 T N 0.696 115.235 114.554 -0.026 0.000 2.821 460 T HA -0.118 4.282 4.350 0.085 0.000 0.267 460 T C 1.981 176.644 174.700 -0.062 0.000 1.046 460 T CA 0.820 62.901 62.100 -0.032 0.000 1.139 460 T CB -0.162 68.697 68.868 -0.015 0.000 0.871 460 T HN 0.191 nan 8.240 nan 0.000 0.454 461 Q N 0.416 120.175 119.800 -0.069 0.000 2.167 461 Q HA 0.019 4.410 4.340 0.085 0.000 0.202 461 Q C 2.530 178.432 176.000 -0.164 0.000 0.970 461 Q CA 0.882 56.632 55.803 -0.088 0.000 0.855 461 Q CB -0.111 28.586 28.738 -0.069 0.000 0.911 461 Q HN 0.402 nan 8.270 nan 0.000 0.438 462 R N -0.059 120.317 120.500 -0.207 0.000 2.075 462 R HA -0.091 4.300 4.340 0.085 0.000 0.232 462 R C 2.188 178.106 176.300 -0.637 0.000 1.126 462 R CA 1.517 57.363 56.100 -0.423 0.000 0.963 462 R CB -0.013 30.097 30.300 -0.316 0.000 0.858 462 R HN 0.087 nan 8.270 nan 0.000 0.435 463 S N 0.587 116.106 115.700 -0.302 0.000 2.382 463 S HA -0.119 4.402 4.470 0.085 0.000 0.228 463 S C 1.537 176.081 174.600 -0.094 0.000 1.027 463 S CA 1.257 59.386 58.200 -0.119 0.000 0.991 463 S CB -0.077 63.119 63.200 -0.006 0.000 0.823 463 S HN 0.429 nan 8.310 nan 0.000 0.469 464 E N 0.777 120.911 120.200 -0.110 0.000 2.106 464 E HA -0.072 4.329 4.350 0.085 0.000 0.192 464 E C 1.985 178.539 176.600 -0.076 0.000 0.984 464 E CA 0.805 57.165 56.400 -0.067 0.000 0.806 464 E CB -0.214 29.453 29.700 -0.056 0.000 0.750 464 E HN 0.408 nan 8.360 nan 0.000 0.458 465 L N 0.063 121.192 121.223 -0.156 0.000 2.056 465 L HA -0.197 4.194 4.340 0.085 0.000 0.207 465 L C 2.310 179.149 176.870 -0.052 0.000 1.078 465 L CA 0.937 55.694 54.840 -0.138 0.000 0.749 465 L CB -0.399 41.533 42.059 -0.211 0.000 0.901 465 L HN 0.169 nan 8.230 nan 0.000 0.433 466 Y N -0.078 120.187 120.300 -0.057 0.000 2.181 466 Y HA -0.228 4.373 4.550 0.085 0.000 0.288 466 Y C 2.643 178.520 175.900 -0.038 0.000 1.146 466 Y CA 0.656 58.717 58.100 -0.065 0.000 1.164 466 Y CB -1.304 37.113 38.460 -0.072 0.000 0.982 466 Y HN 0.131 nan 8.280 nan 0.000 0.515 467 A N 0.375 123.269 122.820 0.123 0.000 1.908 467 A HA -0.178 4.193 4.320 0.085 0.000 0.218 467 A C 2.278 179.903 177.584 0.068 0.000 1.181 467 A CA 1.728 53.809 52.037 0.074 0.000 0.627 467 A CB -0.387 18.637 19.000 0.040 0.000 0.818 467 A HN 0.196 nan 8.150 nan 0.000 0.445 468 K N 0.024 120.453 120.400 0.048 0.000 2.097 468 K HA 0.029 4.400 4.320 0.085 0.000 0.205 468 K C 2.211 178.859 176.600 0.081 0.000 1.050 468 K CA 1.256 57.573 56.287 0.050 0.000 0.938 468 K CB -0.943 31.570 32.500 0.022 0.000 0.718 468 K HN 0.453 nan 8.250 nan 0.000 0.442 469 A N 2.018 124.877 122.820 0.064 0.000 1.902 469 A HA -0.176 4.195 4.320 0.085 0.000 0.217 469 A C 2.096 179.845 177.584 0.274 0.000 1.181 469 A CA 1.419 53.503 52.037 0.078 0.000 0.623 469 A CB -0.255 18.651 19.000 -0.156 0.000 0.818 469 A HN 0.220 nan 8.150 nan 0.000 0.443 470 E N -0.066 120.253 120.200 0.198 0.000 2.077 470 E HA -0.214 4.187 4.350 0.085 0.000 0.193 470 E C 2.197 178.893 176.600 0.159 0.000 0.989 470 E CA 1.389 57.897 56.400 0.181 0.000 0.800 470 E CB -0.382 29.386 29.700 0.114 0.000 0.746 470 E HN 0.781 nan 8.360 nan 0.000 0.452 471 Q N 0.258 120.139 119.800 0.135 0.000 2.124 471 Q HA -0.224 4.167 4.340 0.085 0.000 0.202 471 Q C 2.198 178.285 176.000 0.144 0.000 0.977 471 Q CA 1.514 57.391 55.803 0.123 0.000 0.850 471 Q CB -0.106 28.686 28.738 0.090 0.000 0.901 471 Q HN 0.114 nan 8.270 nan 0.000 0.429 472 Q N 0.765 120.675 119.800 0.183 0.000 2.079 472 Q HA -0.156 4.235 4.340 0.085 0.000 0.200 472 Q C 1.818 177.938 176.000 0.199 0.000 0.974 472 Q CA 1.065 56.998 55.803 0.217 0.000 0.840 472 Q CB -0.253 28.667 28.738 0.303 0.000 0.898 472 Q HN 0.304 nan 8.270 nan 0.000 0.430 473 L N 0.726 122.052 121.223 0.171 0.000 2.042 473 L HA -0.160 4.231 4.340 0.085 0.000 0.210 473 L C 1.816 178.655 176.870 -0.052 0.000 1.076 473 L CA 2.440 57.228 54.840 -0.086 0.000 0.749 473 L CB -0.802 41.157 42.059 -0.166 0.000 0.893 473 L HN 0.405 nan 8.230 nan 0.000 0.432 474 D N -0.824 119.615 120.400 0.064 0.000 2.117 474 D HA -0.253 4.438 4.640 0.085 0.000 0.198 474 D C 2.251 178.622 176.300 0.118 0.000 0.982 474 D CA 1.347 55.425 54.000 0.130 0.000 0.828 474 D CB -0.108 40.833 40.800 0.235 0.000 0.967 474 D HN 0.248 nan 8.370 nan 0.000 0.464 475 K N -0.108 120.364 120.400 0.120 0.000 2.103 475 K HA -0.157 4.214 4.320 0.085 0.000 0.207 475 K C 0.778 177.427 176.600 0.081 0.000 1.048 475 K CA 1.565 57.916 56.287 0.107 0.000 0.930 475 K CB 0.017 32.584 32.500 0.112 0.000 0.716 475 K HN 0.154 nan 8.250 nan 0.000 0.444 476 D N 0.183 120.632 120.400 0.081 0.000 2.348 476 D HA 0.013 4.704 4.640 0.085 0.000 0.211 476 D C -0.147 176.167 176.300 0.022 0.000 0.998 476 D CA 0.348 54.400 54.000 0.086 0.000 0.873 476 D CB 0.331 41.256 40.800 0.209 0.000 0.925 476 D HN 0.026 nan 8.370 nan 0.000 0.524 477 S N 0.062 115.749 115.700 -0.021 0.000 3.628 477 S HA -0.246 4.275 4.470 0.085 0.000 0.373 477 S C 1.409 175.948 174.600 -0.102 0.000 0.968 477 S CA 0.296 58.462 58.200 -0.058 0.000 1.215 477 S CB -1.246 61.920 63.200 -0.056 0.000 0.912 477 S HN 0.516 nan 8.310 nan 0.000 0.495 478 A N 0.352 123.032 122.820 -0.232 0.000 1.933 478 A HA 0.225 4.596 4.320 0.085 0.000 0.218 478 A C 1.008 178.437 177.584 -0.259 0.000 1.175 478 A CA 1.548 53.358 52.037 -0.378 0.000 0.628 478 A CB -0.432 17.966 19.000 -1.004 0.000 0.814 478 A HN 1.091 nan 8.150 nan 0.000 0.444 479 I N -5.502 114.937 120.570 -0.218 0.000 3.322 479 I HA 0.669 4.890 4.170 0.085 0.000 0.313 479 I C -1.031 175.113 176.117 0.044 0.000 1.129 479 I CA -1.287 59.967 61.300 -0.077 0.000 0.963 479 I CB 2.290 40.169 38.000 -0.202 0.000 1.273 479 I HN -0.243 nan 8.210 nan 0.000 0.473 480 V N 2.603 122.634 119.914 0.195 0.000 2.275 480 V HA 0.401 4.572 4.120 0.085 0.000 0.272 480 V C -2.381 173.893 176.094 0.300 0.000 1.028 480 V CA -1.526 60.931 62.300 0.262 0.000 0.810 480 V CB 0.507 32.582 31.823 0.420 0.000 1.043 480 V HN 0.593 nan 8.190 nan 0.000 0.453 481 P HA 0.200 nan 4.420 nan 0.000 0.271 481 P C 0.431 177.849 177.300 0.197 0.000 1.216 481 P CA 0.333 63.547 63.100 0.190 0.000 0.771 481 P CB 1.614 33.392 31.700 0.130 0.000 0.864 482 V N 2.492 122.473 119.914 0.112 0.000 3.097 482 V HA 0.215 4.386 4.120 0.085 0.000 0.223 482 V C -0.110 175.998 176.094 0.023 0.000 1.199 482 V CA 0.992 63.344 62.300 0.087 0.000 1.260 482 V CB -0.553 31.294 31.823 0.039 0.000 1.155 482 V HN 0.551 nan 8.190 nan 0.000 0.509 483 Y N -2.369 117.879 120.300 -0.087 0.000 2.638 483 Y HA 0.760 5.360 4.550 0.084 0.000 0.335 483 Y C -1.607 174.170 175.900 -0.204 0.000 1.155 483 Y CA -2.454 55.506 58.100 -0.233 0.000 1.046 483 Y CB 0.559 38.920 38.460 -0.165 0.000 1.303 483 Y HN 0.084 nan 8.280 nan 0.000 0.460 484 Y N 1.364 121.894 120.300 0.383 0.000 2.327 484 Y HA 0.403 5.005 4.550 0.085 0.000 0.336 484 Y C -0.413 175.804 175.900 0.529 0.000 1.035 484 Y CA -1.080 57.250 58.100 0.383 0.000 1.165 484 Y CB 0.177 38.838 38.460 0.336 0.000 1.181 484 Y HN 0.531 nan 8.280 nan 0.000 0.494 485 Y N 1.745 122.360 120.300 0.525 0.000 2.457 485 Y HA 0.308 4.909 4.550 0.085 0.000 0.341 485 Y C 0.573 176.681 175.900 0.346 0.000 1.240 485 Y CA -0.826 57.546 58.100 0.453 0.000 1.437 485 Y CB 0.349 39.038 38.460 0.382 0.000 1.328 485 Y HN 0.396 nan 8.280 nan 0.000 0.588 486 V N 0.234 120.378 119.914 0.383 0.000 2.732 486 V HA 0.470 4.641 4.120 0.085 0.000 0.310 486 V C -0.235 176.056 176.094 0.329 0.000 1.053 486 V CA -1.328 61.132 62.300 0.267 0.000 0.957 486 V CB 1.807 33.679 31.823 0.082 0.000 1.018 486 V HN 0.724 nan 8.190 nan 0.000 0.452 487 N N 2.567 121.367 118.700 0.168 0.000 2.439 487 N HA 0.543 5.334 4.740 0.085 0.000 0.243 487 N C -0.353 175.116 175.510 -0.068 0.000 1.088 487 N CA 0.209 53.198 53.050 -0.102 0.000 0.940 487 N CB 0.816 39.008 38.487 -0.492 0.000 1.180 487 N HN 1.156 nan 8.380 nan 0.000 0.505 488 A N 4.080 126.871 122.820 -0.048 0.000 2.303 488 A HA 0.820 5.191 4.320 0.085 0.000 0.320 488 A C -0.183 177.359 177.584 -0.069 0.000 1.192 488 A CA -0.671 51.346 52.037 -0.034 0.000 0.821 488 A CB 0.749 19.696 19.000 -0.089 0.000 1.188 488 A HN 0.815 nan 8.150 nan 0.000 0.492 489 R N 1.278 121.743 120.500 -0.059 0.000 2.747 489 R HA 0.754 5.145 4.340 0.085 0.000 0.272 489 R C -1.846 174.354 176.300 -0.166 0.000 1.032 489 R CA -0.960 55.060 56.100 -0.133 0.000 0.896 489 R CB 0.934 31.121 30.300 -0.188 0.000 1.253 489 R HN 0.411 nan 8.270 nan 0.000 0.461 490 L N 1.184 122.220 121.223 -0.313 0.000 2.317 490 L HA 0.744 5.135 4.340 0.085 0.000 0.281 490 L C -0.824 175.834 176.870 -0.354 0.000 1.024 490 L CA -1.363 53.190 54.840 -0.479 0.000 0.810 490 L CB 2.079 43.493 42.059 -1.075 0.000 1.240 490 L HN 0.344 nan 8.230 nan 0.000 0.427 491 V N 2.743 122.565 119.914 -0.154 0.000 2.623 491 V HA 0.341 4.512 4.120 0.085 0.000 0.304 491 V C -0.110 175.927 176.094 -0.094 0.000 1.054 491 V CA -1.117 61.137 62.300 -0.077 0.000 0.882 491 V CB 1.983 33.729 31.823 -0.129 0.000 1.002 491 V HN 0.594 nan 8.190 nan 0.000 0.424 492 K N 4.859 125.088 120.400 -0.284 0.000 2.355 492 K HA 0.212 4.583 4.320 0.085 0.000 0.270 492 K C -1.670 174.485 176.600 -0.742 0.000 1.003 492 K CA -1.675 54.109 56.287 -0.838 0.000 0.957 492 K CB 0.996 32.434 32.500 -1.770 0.000 0.939 492 K HN 0.301 nan 8.250 nan 0.000 0.482 493 P HA -0.102 nan 4.420 nan 0.000 0.222 493 P C 0.610 177.802 177.300 -0.180 0.000 1.147 493 P CA 1.064 63.985 63.100 -0.299 0.000 0.790 493 P CB -0.066 31.544 31.700 -0.150 0.000 0.780 494 W N -1.850 119.340 121.300 -0.184 0.000 3.290 494 W HA 0.332 5.043 4.660 0.085 0.000 0.287 494 W C -0.439 175.996 176.519 -0.140 0.000 1.288 494 W CA -0.257 56.988 57.345 -0.166 0.000 1.725 494 W CB -1.181 28.049 29.460 -0.384 0.000 1.103 494 W HN -0.392 nan 8.180 nan 0.000 0.670 495 V N 3.156 122.957 119.914 -0.188 0.000 2.389 495 V HA 0.579 4.749 4.120 0.085 0.000 0.264 495 V C 0.918 176.858 176.094 -0.256 0.000 1.049 495 V CA -0.266 61.931 62.300 -0.171 0.000 0.932 495 V CB 0.003 31.696 31.823 -0.217 0.000 1.011 495 V HN 0.205 nan 8.190 nan 0.000 0.475 496 G N 2.712 111.190 108.800 -0.537 0.000 2.437 496 G HA2 0.559 4.569 3.960 0.085 0.000 0.319 496 G HA3 0.559 4.569 3.960 0.085 0.000 0.319 496 G C 0.824 175.241 174.900 -0.805 0.000 1.158 496 G CA 0.149 44.692 45.100 -0.927 0.000 0.899 496 G HN 1.438 nan 8.290 nan 0.000 0.502 497 G N -1.154 107.453 108.800 -0.322 0.000 2.195 497 G HA2 -0.247 3.764 3.960 0.085 0.000 0.224 497 G HA3 -0.247 3.764 3.960 0.085 0.000 0.224 497 G C 0.085 175.037 174.900 0.087 0.000 0.990 497 G CA 0.559 45.656 45.100 -0.006 0.000 0.639 497 G HN 1.186 nan 8.290 nan 0.000 0.514 498 Y N 2.996 123.243 120.300 -0.087 0.000 2.595 498 Y HA 0.486 5.100 4.550 0.108 0.000 0.336 498 Y C 1.760 177.631 175.900 -0.048 0.000 0.996 498 Y CA 0.350 58.414 58.100 -0.061 0.000 1.260 498 Y CB 0.914 39.319 38.460 -0.092 0.000 1.108 498 Y HN 0.283 nan 8.280 nan 0.000 0.509 499 T N 0.775 115.127 114.554 -0.336 0.000 2.770 499 T HA 0.078 4.479 4.350 0.085 0.000 0.263 499 T C 1.688 176.115 174.700 -0.454 0.000 1.039 499 T CA 1.215 63.141 62.100 -0.291 0.000 1.142 499 T CB -0.664 68.106 68.868 -0.163 0.000 0.868 499 T HN 1.344 nan 8.240 nan 0.000 0.435 500 G N 1.014 109.354 108.800 -0.767 0.000 2.157 500 G HA2 -0.236 3.775 3.960 0.085 0.000 0.248 500 G HA3 -0.236 3.775 3.960 0.085 0.000 0.248 500 G C 0.912 175.634 174.900 -0.297 0.000 0.979 500 G CA 0.443 45.174 45.100 -0.615 0.000 0.650 500 G HN 0.525 nan 8.290 nan 0.000 0.529 501 K N 0.166 120.426 120.400 -0.233 0.000 2.366 501 K HA 0.011 4.382 4.320 0.085 0.000 0.198 501 K C 0.577 177.117 176.600 -0.101 0.000 1.044 501 K CA 0.481 56.692 56.287 -0.126 0.000 0.973 501 K CB 0.088 32.533 32.500 -0.091 0.000 0.767 501 K HN 0.450 nan 8.250 nan 0.000 0.475 502 D N 1.857 122.187 120.400 -0.116 0.000 2.336 502 D HA 0.028 4.719 4.640 0.085 0.000 0.249 502 D C -1.616 174.684 176.300 -0.001 0.000 1.213 502 D CA -2.223 51.743 54.000 -0.056 0.000 0.870 502 D CB 1.384 42.166 40.800 -0.031 0.000 1.076 502 D HN -0.060 nan 8.370 nan 0.000 0.483 503 P HA -0.039 nan 4.420 nan 0.000 0.233 503 P C 1.144 178.574 177.300 0.216 0.000 1.167 503 P CA 0.503 63.688 63.100 0.141 0.000 0.770 503 P CB 0.421 32.204 31.700 0.138 0.000 0.837 504 L N -1.199 120.111 121.223 0.144 0.000 2.513 504 L HA 0.160 4.551 4.340 0.085 0.000 0.222 504 L C 0.501 177.473 176.870 0.170 0.000 1.096 504 L CA 0.192 55.120 54.840 0.147 0.000 0.857 504 L CB -0.945 41.162 42.059 0.080 0.000 1.026 504 L HN -0.022 nan 8.230 nan 0.000 0.469 505 D N 1.587 122.046 120.400 0.099 0.000 2.689 505 D HA -0.195 4.496 4.640 0.085 0.000 0.237 505 D C 0.037 176.356 176.300 0.031 0.000 1.148 505 D CA 0.316 54.340 54.000 0.040 0.000 0.656 505 D CB -0.929 39.826 40.800 -0.075 0.000 1.050 505 D HN 0.122 nan 8.370 nan 0.000 0.426 506 N N 1.007 119.727 118.700 0.034 0.000 3.124 506 N HA 0.185 4.975 4.740 0.085 0.000 0.284 506 N C 0.249 175.706 175.510 -0.089 0.000 1.209 506 N CA -0.057 52.968 53.050 -0.041 0.000 1.149 506 N CB -0.054 38.466 38.487 0.055 0.000 1.434 506 N HN 0.494 nan 8.380 nan 0.000 0.529 507 I N 1.471 121.984 120.570 -0.095 0.000 2.529 507 I HA 0.031 4.252 4.170 0.085 0.000 0.284 507 I C -0.226 175.754 176.117 -0.227 0.000 1.082 507 I CA -0.098 61.189 61.300 -0.022 0.000 1.406 507 I CB 0.320 38.325 38.000 0.009 0.000 1.405 507 I HN 0.175 nan 8.210 nan 0.000 0.548 508 Y N 4.437 124.785 120.300 0.079 0.000 2.328 508 Y HA 0.235 4.831 4.550 0.077 0.000 0.336 508 Y C 0.813 176.761 175.900 0.081 0.000 0.960 508 Y CA -0.709 57.436 58.100 0.076 0.000 1.134 508 Y CB 1.513 40.025 38.460 0.086 0.000 1.166 508 Y HN 0.264 nan 8.280 nan 0.000 0.464 509 V N 3.225 123.238 119.914 0.165 0.000 2.759 509 V HA -0.268 3.903 4.120 0.085 0.000 0.256 509 V C 2.063 178.312 176.094 0.259 0.000 1.080 509 V CA 1.984 64.338 62.300 0.091 0.000 1.101 509 V CB -0.544 31.172 31.823 -0.178 0.000 0.698 509 V HN 0.805 nan 8.190 nan 0.000 0.477 510 K N 0.358 120.990 120.400 0.387 0.000 2.360 510 K HA -0.165 4.206 4.320 0.085 0.000 0.201 510 K C 1.305 178.025 176.600 0.200 0.000 1.046 510 K CA 1.692 58.144 56.287 0.275 0.000 0.945 510 K CB -0.294 32.281 32.500 0.125 0.000 0.750 510 K HN 0.404 nan 8.250 nan 0.000 0.464 511 N N 0.612 119.440 118.700 0.215 0.000 2.353 511 N HA 0.143 4.934 4.740 0.085 0.000 0.185 511 N C 0.264 175.904 175.510 0.216 0.000 1.098 511 N CA 0.274 53.444 53.050 0.200 0.000 0.872 511 N CB 0.206 38.816 38.487 0.206 0.000 0.970 511 N HN 0.191 nan 8.380 nan 0.000 0.467 512 L N 0.225 121.556 121.223 0.181 0.000 2.416 512 L HA 0.447 4.838 4.340 0.085 0.000 0.263 512 L C -0.648 176.340 176.870 0.198 0.000 1.065 512 L CA -1.127 53.770 54.840 0.094 0.000 0.798 512 L CB 0.833 42.899 42.059 0.013 0.000 1.267 512 L HN 0.091 nan 8.230 nan 0.000 0.467 513 Y N -1.425 118.929 120.300 0.090 0.000 2.592 513 Y HA 0.580 5.170 4.550 0.066 0.000 0.334 513 Y C -1.214 174.755 175.900 0.114 0.000 1.136 513 Y CA -1.440 56.716 58.100 0.092 0.000 1.042 513 Y CB 0.796 39.305 38.460 0.081 0.000 1.325 513 Y HN 0.091 nan 8.280 nan 0.000 0.457 514 I N 4.246 124.981 120.570 0.274 0.000 2.315 514 I HA 0.337 4.558 4.170 0.085 0.000 0.291 514 I C 0.121 176.428 176.117 0.316 0.000 1.006 514 I CA -1.216 60.240 61.300 0.260 0.000 1.265 514 I CB 0.821 38.953 38.000 0.219 0.000 1.387 514 I HN 0.649 nan 8.210 nan 0.000 0.475 515 I N 5.232 126.011 120.570 0.349 0.000 2.575 515 I HA 0.104 4.325 4.170 0.085 0.000 0.285 515 I C 1.002 177.293 176.117 0.291 0.000 1.085 515 I CA -0.545 60.950 61.300 0.324 0.000 1.403 515 I CB 0.511 38.700 38.000 0.314 0.000 1.409 515 I HN 0.517 nan 8.210 nan 0.000 0.557 516 K N 6.632 127.132 120.400 0.167 0.000 2.484 516 K HA 0.006 4.377 4.320 0.085 0.000 0.280 516 K C -0.400 176.261 176.600 0.101 0.000 1.013 516 K CA 0.366 56.688 56.287 0.058 0.000 1.029 516 K CB 0.296 32.806 32.500 0.016 0.000 0.902 516 K HN 0.715 nan 8.250 nan 0.000 0.481 517 H N 0.000 118.998 119.070 -0.120 0.000 2.539 517 H HA 0.000 4.607 4.556 0.085 0.000 0.296 517 H CA 0.000 55.968 56.048 -0.133 0.000 1.023 517 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496