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 2g95_1_B DATA FIRST_RESID 8 DATA SEQUENCE EFNILLATDS YKVTHYKQYP PNTSKVYSYF ECREKKXXXX XXXXXXYEET DATA SEQUENCE VFYGLQYILN KYLKGKVVTK EKIQEAKEVY REHFQDDVFN ERGWNYILEK DATA SEQUENCE YDGHLPIEVK AVPEGSVIPR GNVLFTVENT DPECYWLTNW IETILVQSWY DATA SEQUENCE PITVATNSRE QKKILAKYLL ETSGNLDGLE YKLHDFGYRG VSSQETAGIG DATA SEQUENCE ASAHLVNFKG TDTVAGIALI KKYYGTKDPV PGYSVPAAEH STITAWGKDH DATA SEQUENCE EKDAFEHIVT QFSSVPVSVV SDSYDIYNAC EKIWGEDLRH LIVSRSTEAP DATA SEQUENCE LIIRPDSGNP LDTVLKVLDI LGKKFPVSEN SKGYKLLPPY LRVIQGDGVD DATA SEQUENCE INTLQEIVEG MKQKKWSIEN VSFGSGGALL QKLTRDLLNC SFKCSYVVTN DATA SEQUENCE GLGVNXXXXX XXXPNKRSKK GRLSLHRTPA GTFVTLEEGK GDLEEYGHDL DATA SEQUENCE LHTVFKNGKV TKSYSFDEVR KNAQLNME 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.716 176.600 0.194 0.000 1.382 8 E CA 0.000 56.462 56.400 0.103 0.000 0.976 8 E CB 0.000 29.764 29.700 0.106 0.000 0.812 9 F N 2.029 121.992 119.950 0.022 0.000 2.581 9 F HA 0.525 5.052 4.527 -0.001 0.000 0.311 9 F C -1.309 174.496 175.800 0.007 0.000 1.113 9 F CA -0.795 57.229 58.000 0.040 0.000 0.935 9 F CB 1.473 40.558 39.000 0.143 0.000 1.232 9 F HN -0.153 nan 8.300 nan 0.000 0.445 10 N N 6.575 124.868 118.700 -0.678 0.000 2.558 10 N HA 0.200 4.940 4.740 -0.001 0.000 0.242 10 N C 0.623 175.731 175.510 -0.669 0.000 0.979 10 N CA -0.259 52.495 53.050 -0.492 0.000 0.931 10 N CB 0.929 39.198 38.487 -0.364 0.000 1.122 10 N HN 0.944 nan 8.380 nan 0.000 0.508 11 I N 3.721 124.086 120.570 -0.342 0.000 2.567 11 I HA -0.165 4.005 4.170 -0.001 0.000 0.257 11 I C 1.192 177.309 176.117 0.000 0.000 1.184 11 I CA 0.883 62.125 61.300 -0.096 0.000 1.451 11 I CB 0.312 38.414 38.000 0.169 0.000 1.089 11 I HN 0.566 nan 8.210 nan 0.000 0.441 12 L N 0.142 121.237 121.223 -0.213 0.000 2.456 12 L HA -0.104 4.236 4.340 -0.001 0.000 0.224 12 L C 1.574 178.597 176.870 0.255 0.000 1.148 12 L CA 0.837 55.601 54.840 -0.127 0.000 0.825 12 L CB -0.491 41.233 42.059 -0.558 0.000 0.937 12 L HN 0.349 nan 8.230 nan 0.000 0.450 13 L N -0.455 120.732 121.223 -0.060 0.000 2.857 13 L HA 0.281 4.621 4.340 -0.001 0.000 0.249 13 L C 1.090 177.873 176.870 -0.145 0.000 1.172 13 L CA -0.170 54.587 54.840 -0.138 0.000 0.980 13 L CB 0.241 42.088 42.059 -0.354 0.000 1.299 13 L HN 0.048 nan 8.230 nan 0.000 0.535 14 A N 0.154 122.930 122.820 -0.073 0.000 3.106 14 A HA 0.592 4.911 4.320 -0.001 0.000 0.306 14 A C 0.041 177.593 177.584 -0.053 0.000 1.192 14 A CA -0.056 51.943 52.037 -0.063 0.000 0.994 14 A CB -0.095 18.913 19.000 0.013 0.000 1.107 14 A HN 0.142 nan 8.150 nan 0.000 0.585 15 T N -0.444 113.998 114.554 -0.187 0.000 2.864 15 T HA 0.278 4.628 4.350 -0.001 0.000 0.299 15 T C -1.026 173.470 174.700 -0.341 0.000 1.166 15 T CA -0.684 61.192 62.100 -0.373 0.000 1.007 15 T CB 1.350 69.662 68.868 -0.927 0.000 1.219 15 T HN 0.361 nan 8.240 nan 0.000 0.506 16 D N 1.393 121.574 120.400 -0.364 0.000 2.458 16 D HA 0.085 4.724 4.640 -0.001 0.000 0.243 16 D C 0.960 177.046 176.300 -0.357 0.000 1.146 16 D CA 0.286 54.113 54.000 -0.289 0.000 0.877 16 D CB 1.228 41.831 40.800 -0.329 0.000 1.176 16 D HN 0.376 nan 8.370 nan 0.000 0.461 17 S N 1.990 117.636 115.700 -0.091 0.000 2.372 17 S HA -0.286 4.183 4.470 -0.001 0.000 0.227 17 S C 1.832 176.512 174.600 0.134 0.000 1.044 17 S CA 1.510 59.760 58.200 0.082 0.000 1.050 17 S CB -0.477 62.879 63.200 0.261 0.000 0.901 17 S HN 0.700 nan 8.310 nan 0.000 0.447 18 Y N 1.556 121.924 120.300 0.112 0.000 2.465 18 Y HA 0.039 4.589 4.550 -0.001 0.000 0.289 18 Y C 1.557 177.363 175.900 -0.158 0.000 1.150 18 Y CA 0.872 59.019 58.100 0.078 0.000 1.293 18 Y CB -0.546 37.968 38.460 0.090 0.000 0.977 18 Y HN 0.088 nan 8.280 nan 0.000 0.556 19 K N 0.131 119.968 120.400 -0.939 0.000 2.365 19 K HA 0.057 4.376 4.320 -0.001 0.000 0.197 19 K C 1.804 178.045 176.600 -0.599 0.000 1.042 19 K CA 0.729 56.340 56.287 -1.126 0.000 0.987 19 K CB 0.064 31.971 32.500 -0.990 0.000 0.779 19 K HN 0.258 nan 8.250 nan 0.000 0.484 20 V N 1.501 121.137 119.914 -0.463 0.000 2.490 20 V HA -0.223 3.897 4.120 -0.001 0.000 0.250 20 V C 2.184 178.328 176.094 0.084 0.000 1.061 20 V CA 2.299 64.447 62.300 -0.252 0.000 1.064 20 V CB -0.731 30.837 31.823 -0.424 0.000 0.670 20 V HN 0.514 nan 8.190 nan 0.000 0.461 21 T N -3.847 110.703 114.554 -0.007 0.000 3.129 21 T HA -0.029 4.321 4.350 -0.001 0.000 0.251 21 T C 1.481 176.308 174.700 0.212 0.000 1.117 21 T CA 0.229 62.364 62.100 0.060 0.000 1.034 21 T CB -0.406 68.385 68.868 -0.129 0.000 0.968 21 T HN 0.462 nan 8.240 nan 0.000 0.526 22 H N 1.233 120.419 119.070 0.193 0.000 2.489 22 H HA -0.011 4.544 4.556 -0.001 0.000 0.293 22 H C 1.567 177.131 175.328 0.393 0.000 1.066 22 H CA 0.943 57.153 56.048 0.271 0.000 1.305 22 H CB -0.813 29.187 29.762 0.396 0.000 1.386 22 H HN 0.873 nan 8.280 nan 0.000 0.551 23 Y N 0.182 120.660 120.300 0.297 0.000 2.680 23 Y HA 0.054 4.603 4.550 -0.001 0.000 0.303 23 Y C 1.009 177.048 175.900 0.232 0.000 1.166 23 Y CA 0.427 58.651 58.100 0.206 0.000 1.344 23 Y CB 0.021 38.297 38.460 -0.306 0.000 1.002 23 Y HN -0.045 nan 8.280 nan 0.000 0.537 24 K N 0.055 120.260 120.400 -0.324 0.000 2.413 24 K HA 0.178 4.497 4.320 -0.001 0.000 0.204 24 K C 0.858 177.391 176.600 -0.112 0.000 1.041 24 K CA 0.060 56.144 56.287 -0.339 0.000 1.082 24 K CB 0.475 32.641 32.500 -0.558 0.000 0.871 24 K HN 0.405 nan 8.250 nan 0.000 0.535 25 Q N -0.603 119.195 119.800 -0.004 0.000 2.280 25 Q HA 0.149 4.489 4.340 -0.001 0.000 0.228 25 Q C -0.373 175.545 176.000 -0.137 0.000 0.857 25 Q CA 0.068 55.808 55.803 -0.104 0.000 0.939 25 Q CB 0.572 29.173 28.738 -0.228 0.000 1.114 25 Q HN 0.182 nan 8.270 nan 0.000 0.514 26 Y N 1.049 121.363 120.300 0.023 0.000 2.392 26 Y HA 0.283 4.833 4.550 -0.001 0.000 0.323 26 Y C -1.771 174.079 175.900 -0.083 0.000 1.291 26 Y CA -2.360 55.727 58.100 -0.023 0.000 1.345 26 Y CB 0.114 38.560 38.460 -0.023 0.000 1.320 26 Y HN -0.034 nan 8.280 nan 0.000 0.518 27 P HA 0.184 nan 4.420 nan 0.000 0.274 27 P C -2.621 174.647 177.300 -0.053 0.000 1.246 27 P CA -1.113 61.987 63.100 0.001 0.000 0.795 27 P CB 0.016 31.715 31.700 -0.002 0.000 1.006 28 P HA 0.027 nan 4.420 nan 0.000 0.270 28 P C -0.287 176.945 177.300 -0.114 0.000 1.223 28 P CA 0.206 63.257 63.100 -0.082 0.000 0.785 28 P CB 0.078 31.748 31.700 -0.050 0.000 0.923 29 N N -1.416 117.203 118.700 -0.136 0.000 2.725 29 N HA -0.140 4.600 4.740 -0.001 0.000 0.251 29 N C -0.761 174.640 175.510 -0.182 0.000 1.031 29 N CA 1.031 54.000 53.050 -0.135 0.000 0.720 29 N CB -1.842 36.598 38.487 -0.078 0.000 0.930 29 N HN 0.372 nan 8.380 nan 0.000 0.543 30 T N 0.147 114.501 114.554 -0.333 0.000 2.728 30 T HA 0.283 4.633 4.350 -0.001 0.000 0.296 30 T C 1.435 175.938 174.700 -0.328 0.000 0.940 30 T CA -0.011 61.871 62.100 -0.363 0.000 1.013 30 T CB 0.960 69.501 68.868 -0.545 0.000 0.912 30 T HN 0.356 nan 8.240 nan 0.000 0.484 31 S N 2.912 118.522 115.700 -0.151 0.000 2.502 31 S HA 0.273 4.743 4.470 -0.001 0.000 0.215 31 S C 0.483 175.082 174.600 -0.001 0.000 1.009 31 S CA -0.309 57.863 58.200 -0.048 0.000 0.908 31 S CB 0.320 63.502 63.200 -0.030 0.000 0.801 31 S HN 0.573 nan 8.310 nan 0.000 0.505 32 K N 0.605 120.984 120.400 -0.034 0.000 2.525 32 K HA 0.595 4.914 4.320 -0.001 0.000 0.254 32 K C -2.231 174.374 176.600 0.009 0.000 0.934 32 K CA -0.618 55.678 56.287 0.014 0.000 0.802 32 K CB 2.437 34.963 32.500 0.043 0.000 1.295 32 K HN 0.037 nan 8.250 nan 0.000 0.433 33 V N 4.606 124.571 119.914 0.085 0.000 2.482 33 V HA 0.331 4.450 4.120 -0.001 0.000 0.295 33 V C -1.448 174.802 176.094 0.259 0.000 1.026 33 V CA -0.807 61.581 62.300 0.146 0.000 0.856 33 V CB 1.245 33.142 31.823 0.124 0.000 1.001 33 V HN 0.746 nan 8.190 nan 0.000 0.424 34 Y N 3.764 124.167 120.300 0.172 0.000 2.341 34 Y HA 0.742 5.292 4.550 -0.001 0.000 0.338 34 Y C 0.144 176.150 175.900 0.176 0.000 0.965 34 Y CA 0.019 58.242 58.100 0.205 0.000 1.108 34 Y CB 1.850 40.488 38.460 0.296 0.000 1.180 34 Y HN 0.649 nan 8.280 nan 0.000 0.458 35 S N 5.046 120.672 115.700 -0.123 0.000 2.632 35 S HA 0.614 5.083 4.470 -0.001 0.000 0.289 35 S C -1.751 172.566 174.600 -0.471 0.000 1.115 35 S CA -0.721 57.332 58.200 -0.246 0.000 0.889 35 S CB 1.760 64.775 63.200 -0.309 0.000 1.116 35 S HN 0.693 nan 8.310 nan 0.000 0.486 36 Y N -0.530 119.341 120.300 -0.716 0.000 2.615 36 Y HA 0.830 5.380 4.550 -0.001 0.000 0.341 36 Y C -1.804 173.702 175.900 -0.657 0.000 1.089 36 Y CA -1.578 56.172 58.100 -0.583 0.000 1.049 36 Y CB 0.926 39.207 38.460 -0.299 0.000 1.296 36 Y HN 0.590 nan 8.280 nan 0.000 0.470 37 F N 2.425 121.907 119.950 -0.781 0.000 2.520 37 F HA 0.665 5.191 4.527 -0.001 0.000 0.322 37 F C -0.908 174.728 175.800 -0.273 0.000 1.103 37 F CA -0.313 57.269 58.000 -0.696 0.000 0.926 37 F CB 1.546 39.804 39.000 -1.236 0.000 1.154 37 F HN 0.811 nan 8.300 nan 0.000 0.453 38 E N 3.292 123.111 120.200 -0.635 0.000 2.430 38 E HA 0.449 4.798 4.350 -0.001 0.000 0.279 38 E C -1.952 174.392 176.600 -0.427 0.000 1.003 38 E CA -1.130 55.115 56.400 -0.259 0.000 0.801 38 E CB 1.440 31.161 29.700 0.035 0.000 1.313 38 E HN 0.502 nan 8.360 nan 0.000 0.459 39 C N 2.272 121.485 119.300 -0.145 0.000 2.184 39 C HA 0.416 4.876 4.460 -0.001 0.000 0.328 39 C C 0.263 175.218 174.990 -0.058 0.000 1.081 39 C CA -0.638 58.322 59.018 -0.096 0.000 1.533 39 C CB -1.470 26.288 27.740 0.030 0.000 1.905 39 C HN 0.505 nan 8.230 nan 0.000 0.439 40 R N 2.192 122.643 120.500 -0.083 0.000 2.734 40 R HA 0.281 4.620 4.340 -0.001 0.000 0.266 40 R C 0.500 176.790 176.300 -0.016 0.000 1.044 40 R CA 0.317 56.393 56.100 -0.040 0.000 1.128 40 R CB 0.643 30.915 30.300 -0.048 0.000 1.010 40 R HN 0.756 nan 8.270 nan 0.000 0.461 41 E N 1.597 121.796 120.200 -0.002 0.000 2.222 41 E HA 0.297 4.646 4.350 -0.001 0.000 0.267 41 E C -0.573 176.032 176.600 0.007 0.000 0.963 41 E CA -1.000 55.406 56.400 0.010 0.000 0.837 41 E CB 1.871 31.581 29.700 0.016 0.000 1.183 41 E HN 0.350 nan 8.360 nan 0.000 0.403 42 K N 0.612 121.020 120.400 0.013 0.000 3.290 42 K HA 0.322 4.642 4.320 -0.001 0.000 0.271 42 K C 0.173 176.780 176.600 0.011 0.000 1.071 42 K CA -0.243 56.051 56.287 0.010 0.000 1.609 42 K CB 0.264 32.772 32.500 0.014 0.000 2.191 42 K HN 0.383 nan 8.250 nan 0.000 0.698 55 E N 0.842 121.107 120.200 0.108 0.000 2.274 55 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 55 E C -0.059 176.578 176.600 0.063 0.000 0.996 55 E CA 0.903 57.346 56.400 0.071 0.000 0.840 55 E CB 0.396 30.119 29.700 0.039 0.000 0.772 55 E HN 0.530 nan 8.360 nan 0.000 0.491 56 E N 0.423 120.667 120.200 0.074 0.000 2.293 56 E HA 0.238 4.587 4.350 -0.001 0.000 0.270 56 E C -0.844 175.801 176.600 0.075 0.000 0.879 56 E CA -0.539 55.885 56.400 0.041 0.000 0.756 56 E CB 2.151 31.858 29.700 0.012 0.000 1.208 56 E HN -0.027 nan 8.360 nan 0.000 0.428 57 T N -1.949 112.640 114.554 0.058 0.000 2.912 57 T HA 0.528 4.878 4.350 -0.001 0.000 0.288 57 T C -0.231 174.520 174.700 0.085 0.000 1.030 57 T CA -0.766 61.390 62.100 0.094 0.000 1.020 57 T CB 1.262 70.208 68.868 0.131 0.000 1.056 57 T HN 0.128 nan 8.240 nan 0.000 0.480 58 V N 3.126 123.094 119.914 0.089 0.000 2.364 58 V HA 0.349 4.468 4.120 -0.001 0.000 0.272 58 V C -0.389 175.793 176.094 0.147 0.000 1.036 58 V CA -0.806 61.539 62.300 0.075 0.000 0.880 58 V CB 0.196 32.022 31.823 0.006 0.000 0.991 58 V HN 0.866 nan 8.190 nan 0.000 0.460 59 F N 7.717 127.694 119.950 0.045 0.000 2.438 59 F HA 0.534 5.061 4.527 -0.001 0.000 0.360 59 F C -0.618 175.247 175.800 0.109 0.000 1.118 59 F CA -0.414 57.635 58.000 0.081 0.000 1.164 59 F CB 0.089 39.130 39.000 0.068 0.000 1.131 59 F HN 0.531 nan 8.300 nan 0.000 0.527 60 Y N 4.433 124.361 120.300 -0.621 0.000 2.519 60 Y HA 0.544 5.094 4.550 -0.001 0.000 0.336 60 Y C 0.115 175.733 175.900 -0.471 0.000 1.089 60 Y CA -0.620 57.191 58.100 -0.482 0.000 1.025 60 Y CB 1.999 40.293 38.460 -0.276 0.000 1.318 60 Y HN 0.703 nan 8.280 nan 0.000 0.452 61 G N 3.724 111.741 108.800 -1.306 0.000 2.316 61 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.203 61 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.203 61 G C 0.763 175.385 174.900 -0.464 0.000 0.999 61 G CA 0.135 44.670 45.100 -0.942 0.000 0.649 61 G HN 0.831 nan 8.290 nan 0.000 0.489 62 L N 0.769 121.699 121.223 -0.488 0.000 2.042 62 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 62 L C 2.795 179.546 176.870 -0.199 0.000 1.076 62 L CA 2.967 57.613 54.840 -0.324 0.000 0.749 62 L CB -0.341 41.591 42.059 -0.211 0.000 0.893 62 L HN 0.583 nan 8.230 nan 0.000 0.432 63 Q N -1.102 118.628 119.800 -0.116 0.000 2.135 63 Q HA -0.310 4.030 4.340 -0.001 0.000 0.204 63 Q C 2.094 177.962 176.000 -0.220 0.000 0.981 63 Q CA 2.213 57.935 55.803 -0.135 0.000 0.856 63 Q CB -0.435 28.191 28.738 -0.186 0.000 0.902 63 Q HN 0.602 nan 8.270 nan 0.000 0.425 64 Y N 0.382 120.475 120.300 -0.345 0.000 2.145 64 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 64 Y C 1.646 177.243 175.900 -0.506 0.000 1.145 64 Y CA 1.867 59.658 58.100 -0.515 0.000 1.148 64 Y CB -0.232 37.976 38.460 -0.421 0.000 0.981 64 Y HN 0.148 nan 8.280 nan 0.000 0.507 65 I N -0.205 120.112 120.570 -0.423 0.000 2.252 65 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 65 I C 2.389 178.315 176.117 -0.317 0.000 1.102 65 I CA 1.242 62.313 61.300 -0.381 0.000 1.385 65 I CB -0.461 37.425 38.000 -0.190 0.000 1.064 65 I HN 0.268 nan 8.210 nan 0.000 0.414 66 L N 0.413 121.479 121.223 -0.261 0.000 2.012 66 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 66 L C 2.355 179.161 176.870 -0.107 0.000 1.073 66 L CA 1.506 56.238 54.840 -0.179 0.000 0.748 66 L CB -0.750 41.272 42.059 -0.062 0.000 0.891 66 L HN 0.360 nan 8.230 nan 0.000 0.431 67 N N -0.082 118.532 118.700 -0.142 0.000 2.216 67 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 67 N C 1.833 177.257 175.510 -0.144 0.000 1.017 67 N CA 1.078 54.094 53.050 -0.057 0.000 0.861 67 N CB 0.005 38.548 38.487 0.093 0.000 0.986 67 N HN 0.329 nan 8.380 nan 0.000 0.428 68 K N -0.239 119.874 120.400 -0.478 0.000 2.167 68 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 68 K C 0.914 177.051 176.600 -0.772 0.000 1.052 68 K CA 1.035 56.877 56.287 -0.741 0.000 0.956 68 K CB 0.188 31.771 32.500 -1.527 0.000 0.735 68 K HN 0.213 nan 8.250 nan 0.000 0.451 69 Y N -1.174 118.920 120.300 -0.343 0.000 2.512 69 Y HA 0.171 4.720 4.550 -0.001 0.000 0.268 69 Y C 1.584 177.435 175.900 -0.082 0.000 1.102 69 Y CA -0.368 57.583 58.100 -0.248 0.000 1.261 69 Y CB 0.620 38.863 38.460 -0.363 0.000 1.250 69 Y HN -0.134 nan 8.280 nan 0.000 0.506 70 L N 0.664 121.899 121.223 0.020 0.000 2.408 70 L HA 0.092 4.432 4.340 -0.001 0.000 0.215 70 L C 0.747 177.731 176.870 0.189 0.000 1.081 70 L CA 0.129 54.965 54.840 -0.007 0.000 0.840 70 L CB -0.028 41.800 42.059 -0.384 0.000 1.002 70 L HN 0.025 nan 8.230 nan 0.000 0.468 71 K N 0.969 121.509 120.400 0.233 0.000 2.258 71 K HA 0.469 4.788 4.320 -0.001 0.000 0.264 71 K C 0.590 177.194 176.600 0.007 0.000 1.007 71 K CA 0.281 56.718 56.287 0.249 0.000 0.941 71 K CB 0.865 33.469 32.500 0.174 0.000 0.966 71 K HN 0.076 nan 8.250 nan 0.000 0.480 72 G N 1.512 110.212 108.800 -0.167 0.000 2.553 72 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.242 72 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.242 72 G C -0.971 173.444 174.900 -0.808 0.000 1.277 72 G CA 0.158 44.959 45.100 -0.499 0.000 0.910 72 G HN 0.870 nan 8.290 nan 0.000 0.576 73 K N 0.652 120.754 120.400 -0.497 0.000 2.220 73 K HA 0.440 4.760 4.320 -0.001 0.000 0.283 73 K C 1.413 177.984 176.600 -0.048 0.000 1.098 73 K CA 0.287 56.462 56.287 -0.187 0.000 0.928 73 K CB 0.134 32.655 32.500 0.035 0.000 1.214 73 K HN 1.177 nan 8.250 nan 0.000 0.442 74 V N 1.280 121.192 119.914 -0.003 0.000 3.621 74 V HA 0.208 4.328 4.120 -0.001 0.000 0.285 74 V C 0.047 176.177 176.094 0.060 0.000 1.346 74 V CA -0.396 61.937 62.300 0.056 0.000 1.104 74 V CB 0.511 32.394 31.823 0.101 0.000 0.913 74 V HN 0.210 nan 8.190 nan 0.000 0.432 75 V N 2.006 121.974 119.914 0.089 0.000 2.540 75 V HA 0.776 4.896 4.120 -0.001 0.000 0.302 75 V C 0.115 176.256 176.094 0.079 0.000 1.035 75 V CA 0.478 62.833 62.300 0.092 0.000 0.873 75 V CB 1.558 33.522 31.823 0.236 0.000 0.992 75 V HN 0.666 nan 8.190 nan 0.000 0.428 76 T N 0.529 115.107 114.554 0.039 0.000 2.883 76 T HA 0.472 4.822 4.350 -0.001 0.000 0.296 76 T C 0.562 175.282 174.700 0.034 0.000 1.117 76 T CA -0.862 61.262 62.100 0.040 0.000 1.006 76 T CB 2.181 71.060 68.868 0.019 0.000 1.191 76 T HN 0.418 nan 8.240 nan 0.000 0.508 77 K N 0.241 120.665 120.400 0.039 0.000 2.063 77 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 77 K C 1.871 178.480 176.600 0.015 0.000 1.048 77 K CA 1.845 58.156 56.287 0.040 0.000 0.928 77 K CB -0.161 32.361 32.500 0.037 0.000 0.713 77 K HN 0.604 nan 8.250 nan 0.000 0.442 78 E N 0.991 121.190 120.200 -0.003 0.000 2.051 78 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 78 E C 1.756 178.321 176.600 -0.060 0.000 0.991 78 E CA 1.383 57.767 56.400 -0.027 0.000 0.799 78 E CB -0.016 29.668 29.700 -0.027 0.000 0.748 78 E HN 0.207 nan 8.360 nan 0.000 0.449 79 K N 0.098 120.456 120.400 -0.069 0.000 2.097 79 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 79 K C 2.144 178.651 176.600 -0.155 0.000 1.050 79 K CA 1.029 57.238 56.287 -0.130 0.000 0.938 79 K CB -0.165 32.253 32.500 -0.136 0.000 0.718 79 K HN 0.118 nan 8.250 nan 0.000 0.442 80 I N 0.866 121.394 120.570 -0.069 0.000 2.226 80 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 80 I C 2.643 178.756 176.117 -0.007 0.000 1.100 80 I CA 1.128 62.441 61.300 0.022 0.000 1.374 80 I CB -0.147 37.942 38.000 0.149 0.000 1.057 80 I HN 0.189 nan 8.210 nan 0.000 0.413 81 Q N 1.286 121.072 119.800 -0.023 0.000 2.079 81 Q HA -0.246 4.094 4.340 -0.001 0.000 0.200 81 Q C 2.010 177.931 176.000 -0.132 0.000 0.974 81 Q CA 1.793 57.573 55.803 -0.039 0.000 0.840 81 Q CB -0.205 28.522 28.738 -0.019 0.000 0.898 81 Q HN 0.459 nan 8.270 nan 0.000 0.430 82 E N -0.743 119.356 120.200 -0.168 0.000 2.058 82 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 82 E C 1.757 178.141 176.600 -0.359 0.000 0.997 82 E CA 1.177 57.443 56.400 -0.224 0.000 0.801 82 E CB -0.271 29.300 29.700 -0.216 0.000 0.746 82 E HN 0.463 nan 8.360 nan 0.000 0.450 83 A N 1.589 124.124 122.820 -0.475 0.000 1.883 83 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 83 A C 2.133 179.179 177.584 -0.898 0.000 1.186 83 A CA 1.912 53.474 52.037 -0.792 0.000 0.624 83 A CB -0.595 17.888 19.000 -0.862 0.000 0.822 83 A HN 0.254 nan 8.150 nan 0.000 0.444 84 K N -0.072 119.873 120.400 -0.759 0.000 2.044 84 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 84 K C 1.922 178.435 176.600 -0.145 0.000 1.049 84 K CA 1.975 58.056 56.287 -0.342 0.000 0.927 84 K CB -0.231 32.282 32.500 0.022 0.000 0.713 84 K HN 0.683 nan 8.250 nan 0.000 0.443 85 E N 0.006 120.107 120.200 -0.165 0.000 2.047 85 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 85 E C 2.109 178.626 176.600 -0.138 0.000 0.987 85 E CA 1.381 57.717 56.400 -0.107 0.000 0.799 85 E CB -0.079 29.556 29.700 -0.109 0.000 0.752 85 E HN 0.084 nan 8.360 nan 0.000 0.449 86 V N 0.859 120.603 119.914 -0.284 0.000 2.255 86 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 86 V C 2.002 177.951 176.094 -0.241 0.000 1.051 86 V CA 1.920 64.011 62.300 -0.348 0.000 1.018 86 V CB -0.670 30.796 31.823 -0.595 0.000 0.641 86 V HN 0.319 nan 8.190 nan 0.000 0.445 87 Y N -0.825 119.438 120.300 -0.062 0.000 2.293 87 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 87 Y C 2.825 178.881 175.900 0.261 0.000 1.137 87 Y CA 1.010 59.206 58.100 0.159 0.000 1.202 87 Y CB -0.142 38.480 38.460 0.270 0.000 0.990 87 Y HN 0.038 nan 8.280 nan 0.000 0.537 88 R N 1.303 121.969 120.500 0.278 0.000 2.081 88 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 88 R C 1.949 178.357 176.300 0.180 0.000 1.131 88 R CA 1.759 57.999 56.100 0.233 0.000 0.960 88 R CB -0.451 29.936 30.300 0.145 0.000 0.856 88 R HN 0.467 nan 8.270 nan 0.000 0.436 89 E N -0.990 119.277 120.200 0.111 0.000 2.072 89 E HA -0.191 4.159 4.350 -0.001 0.000 0.190 89 E C 1.972 178.624 176.600 0.086 0.000 0.982 89 E CA 0.676 57.119 56.400 0.072 0.000 0.803 89 E CB -0.205 29.508 29.700 0.022 0.000 0.755 89 E HN 0.483 nan 8.360 nan 0.000 0.453 90 H N -1.216 117.826 119.070 -0.046 0.000 2.353 90 H HA -0.127 4.429 4.556 -0.001 0.000 0.300 90 H C 1.363 176.539 175.328 -0.253 0.000 1.090 90 H CA 1.577 57.511 56.048 -0.190 0.000 1.327 90 H CB 0.082 29.665 29.762 -0.299 0.000 1.383 90 H HN 0.227 nan 8.280 nan 0.000 0.508 91 F N 0.126 120.147 119.950 0.118 0.000 2.746 91 F HA 0.084 4.611 4.527 -0.001 0.000 0.297 91 F C 0.983 176.803 175.800 0.034 0.000 1.113 91 F CA 0.094 58.118 58.000 0.040 0.000 1.367 91 F CB 0.467 39.532 39.000 0.107 0.000 1.111 91 F HN 0.071 nan 8.300 nan 0.000 0.590 92 Q N 0.771 120.685 119.800 0.191 0.000 2.494 92 Q HA -0.256 4.083 4.340 -0.001 0.000 0.272 92 Q C -1.040 175.045 176.000 0.141 0.000 1.145 92 Q CA 0.984 56.862 55.803 0.126 0.000 0.943 92 Q CB -1.587 27.196 28.738 0.076 0.000 1.338 92 Q HN 0.483 nan 8.270 nan 0.000 0.492 93 D N -1.033 119.483 120.400 0.193 0.000 2.728 93 D HA 0.150 4.789 4.640 -0.001 0.000 0.249 93 D C -1.869 174.546 176.300 0.192 0.000 1.225 93 D CA -0.577 53.516 54.000 0.156 0.000 0.748 93 D CB 1.197 42.069 40.800 0.119 0.000 1.326 93 D HN 0.011 nan 8.370 nan 0.000 0.426 94 D N 1.330 121.822 120.400 0.155 0.000 2.422 94 D HA 0.283 4.922 4.640 -0.001 0.000 0.227 94 D C 0.564 176.965 176.300 0.170 0.000 1.190 94 D CA -0.131 53.981 54.000 0.186 0.000 0.905 94 D CB 0.410 41.303 40.800 0.155 0.000 1.034 94 D HN 0.210 nan 8.370 nan 0.000 0.507 95 V N 1.943 121.972 119.914 0.192 0.000 3.078 95 V HA 0.421 4.541 4.120 -0.001 0.000 0.344 95 V C -0.155 176.115 176.094 0.294 0.000 1.409 95 V CA -0.852 61.525 62.300 0.129 0.000 1.146 95 V CB -0.927 30.809 31.823 -0.145 0.000 1.126 95 V HN 0.268 nan 8.190 nan 0.000 0.513 96 F N 2.539 122.594 119.950 0.175 0.000 2.404 96 F HA 0.624 5.150 4.527 -0.001 0.000 0.345 96 F C 0.562 176.314 175.800 -0.080 0.000 1.110 96 F CA -1.217 56.853 58.000 0.116 0.000 1.130 96 F CB 1.339 40.489 39.000 0.250 0.000 1.129 96 F HN 0.131 nan 8.300 nan 0.000 0.500 97 N N 4.992 122.897 118.700 -1.325 0.000 2.971 97 N HA -0.039 4.700 4.740 -0.001 0.000 0.294 97 N C 1.132 175.884 175.510 -1.264 0.000 1.210 97 N CA 0.377 52.452 53.050 -1.626 0.000 1.157 97 N CB -0.390 36.677 38.487 -2.367 0.000 1.450 97 N HN 0.907 nan 8.380 nan 0.000 0.527 98 E N 1.457 121.137 120.200 -0.866 0.000 2.077 98 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 98 E C 1.495 177.992 176.600 -0.172 0.000 0.989 98 E CA 0.881 57.061 56.400 -0.367 0.000 0.800 98 E CB 0.224 29.943 29.700 0.032 0.000 0.746 98 E HN 0.476 nan 8.360 nan 0.000 0.452 99 R N -0.566 119.822 120.500 -0.186 0.000 2.073 99 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 99 R C 2.467 178.722 176.300 -0.076 0.000 1.134 99 R CA 1.290 57.343 56.100 -0.079 0.000 0.952 99 R CB -0.504 29.759 30.300 -0.062 0.000 0.850 99 R HN 0.265 nan 8.270 nan 0.000 0.433 100 G N -0.508 108.122 108.800 -0.284 0.000 2.422 100 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 100 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 100 G C 0.940 175.786 174.900 -0.090 0.000 1.146 100 G CA 0.556 45.505 45.100 -0.253 0.000 0.769 100 G HN 0.404 nan 8.290 nan 0.000 0.547 101 W N 0.799 122.001 121.300 -0.162 0.000 2.418 101 W HA 0.096 4.756 4.660 -0.001 0.000 0.292 101 W C 2.529 179.091 176.519 0.071 0.000 1.213 101 W CA 0.361 57.699 57.345 -0.011 0.000 1.283 101 W CB 0.019 29.421 29.460 -0.097 0.000 1.119 101 W HN 0.081 nan 8.180 nan 0.000 0.542 102 N N -0.336 118.515 118.700 0.253 0.000 2.223 102 N HA -0.240 4.500 4.740 -0.001 0.000 0.185 102 N C 1.426 177.049 175.510 0.188 0.000 1.016 102 N CA 1.387 54.554 53.050 0.194 0.000 0.863 102 N CB -0.826 37.743 38.487 0.138 0.000 0.983 102 N HN 0.250 nan 8.380 nan 0.000 0.429 103 Y N 1.624 121.978 120.300 0.089 0.000 2.224 103 Y HA -0.079 4.471 4.550 -0.001 0.000 0.289 103 Y C 2.165 178.149 175.900 0.141 0.000 1.146 103 Y CA 1.298 59.451 58.100 0.088 0.000 1.182 103 Y CB -0.320 38.186 38.460 0.077 0.000 0.983 103 Y HN -0.022 nan 8.280 nan 0.000 0.524 104 I N -0.406 120.267 120.570 0.171 0.000 2.353 104 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 104 I C 2.492 178.700 176.117 0.151 0.000 1.119 104 I CA 1.131 62.532 61.300 0.167 0.000 1.417 104 I CB -0.348 37.769 38.000 0.195 0.000 1.078 104 I HN 0.321 nan 8.210 nan 0.000 0.421 105 L N 0.823 122.142 121.223 0.159 0.000 2.017 105 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 105 L C 2.466 179.362 176.870 0.045 0.000 1.073 105 L CA 1.833 56.751 54.840 0.130 0.000 0.745 105 L CB -0.192 41.950 42.059 0.138 0.000 0.894 105 L HN 0.228 nan 8.230 nan 0.000 0.432 106 E N -0.381 119.811 120.200 -0.013 0.000 2.072 106 E HA -0.251 4.098 4.350 -0.001 0.000 0.190 106 E C 2.031 178.517 176.600 -0.189 0.000 0.982 106 E CA 1.138 57.493 56.400 -0.075 0.000 0.803 106 E CB 0.039 29.707 29.700 -0.053 0.000 0.755 106 E HN 0.279 nan 8.360 nan 0.000 0.453 107 K N 0.136 120.318 120.400 -0.363 0.000 2.137 107 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 107 K C 0.560 176.759 176.600 -0.667 0.000 1.052 107 K CA 1.058 56.975 56.287 -0.616 0.000 0.961 107 K CB 0.176 32.026 32.500 -1.083 0.000 0.741 107 K HN 0.106 nan 8.250 nan 0.000 0.452 108 Y N 0.247 120.440 120.300 -0.179 0.000 2.706 108 Y HA 0.223 4.773 4.550 -0.001 0.000 0.255 108 Y C -0.449 175.420 175.900 -0.053 0.000 1.163 108 Y CA -0.500 57.534 58.100 -0.109 0.000 1.174 108 Y CB 0.391 38.816 38.460 -0.058 0.000 1.200 108 Y HN 0.114 nan 8.280 nan 0.000 0.544 109 D N 1.167 121.602 120.400 0.057 0.000 2.701 109 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 109 D C 1.340 177.807 176.300 0.279 0.000 1.155 109 D CA 1.566 55.628 54.000 0.103 0.000 0.649 109 D CB -1.065 39.749 40.800 0.022 0.000 1.050 109 D HN 0.760 nan 8.370 nan 0.000 0.425 110 G N -0.402 108.554 108.800 0.260 0.000 2.148 110 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.254 110 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.254 110 G C 0.212 175.285 174.900 0.288 0.000 0.981 110 G CA 0.444 45.703 45.100 0.265 0.000 0.670 110 G HN 0.722 nan 8.290 nan 0.000 0.528 111 H N -0.275 118.876 119.070 0.135 0.000 2.527 111 H HA 0.411 4.967 4.556 -0.001 0.000 0.321 111 H C 0.841 176.201 175.328 0.052 0.000 1.087 111 H CA -0.774 55.336 56.048 0.105 0.000 1.337 111 H CB 1.024 30.827 29.762 0.068 0.000 1.440 111 H HN 0.131 nan 8.280 nan 0.000 0.490 112 L N 5.890 127.219 121.223 0.177 0.000 2.477 112 L HA 0.089 4.429 4.340 -0.001 0.000 0.272 112 L C -1.749 175.096 176.870 -0.042 0.000 1.157 112 L CA -1.672 53.213 54.840 0.075 0.000 0.889 112 L CB 0.223 42.377 42.059 0.157 0.000 1.158 112 L HN 0.433 nan 8.230 nan 0.000 0.473 113 P HA 0.177 nan 4.420 nan 0.000 0.231 113 P C -0.712 176.479 177.300 -0.180 0.000 1.811 113 P CA 0.143 63.004 63.100 -0.399 0.000 1.051 113 P CB -0.328 30.951 31.700 -0.703 0.000 1.951 114 I N -2.375 118.197 120.570 0.004 0.000 3.074 114 I HA 0.685 4.854 4.170 -0.001 0.000 0.310 114 I C -1.028 175.205 176.117 0.194 0.000 1.153 114 I CA -1.641 59.704 61.300 0.074 0.000 0.993 114 I CB 3.090 41.133 38.000 0.072 0.000 1.237 114 I HN -0.111 nan 8.210 nan 0.000 0.443 115 E N 2.745 123.048 120.200 0.171 0.000 2.234 115 E HA 0.644 4.994 4.350 -0.001 0.000 0.266 115 E C -1.952 174.767 176.600 0.198 0.000 0.877 115 E CA -0.750 55.770 56.400 0.200 0.000 0.758 115 E CB 2.505 32.290 29.700 0.142 0.000 1.170 115 E HN 0.585 nan 8.360 nan 0.000 0.415 116 V N 4.526 124.581 119.914 0.235 0.000 2.448 116 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 116 V C -0.371 175.835 176.094 0.187 0.000 1.025 116 V CA -0.795 61.617 62.300 0.186 0.000 0.859 116 V CB 1.629 33.522 31.823 0.116 0.000 0.988 116 V HN 0.632 nan 8.190 nan 0.000 0.431 117 K N 2.918 123.426 120.400 0.181 0.000 2.259 117 K HA 0.919 5.238 4.320 -0.001 0.000 0.252 117 K C -0.580 176.124 176.600 0.174 0.000 0.936 117 K CA -0.495 55.892 56.287 0.167 0.000 0.810 117 K CB 2.444 35.024 32.500 0.133 0.000 1.143 117 K HN 0.862 nan 8.250 nan 0.000 0.427 118 A N 1.094 124.003 122.820 0.149 0.000 2.606 118 A HA 0.525 4.845 4.320 -0.001 0.000 0.293 118 A C -0.721 176.872 177.584 0.014 0.000 1.082 118 A CA -0.872 51.199 52.037 0.056 0.000 0.685 118 A CB 0.851 19.915 19.000 0.105 0.000 1.284 118 A HN 0.487 nan 8.150 nan 0.000 0.408 119 V N -0.749 119.036 119.914 -0.215 0.000 3.051 119 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 119 V C -2.239 173.876 176.094 0.036 0.000 1.083 119 V CA -1.529 60.710 62.300 -0.101 0.000 1.104 119 V CB 0.054 31.750 31.823 -0.211 0.000 1.027 119 V HN 0.770 nan 8.190 nan 0.000 0.483 120 P HA 0.088 nan 4.420 nan 0.000 0.267 120 P C -0.284 176.878 177.300 -0.229 0.000 1.200 120 P CA 0.032 63.006 63.100 -0.209 0.000 0.772 120 P CB 0.373 31.985 31.700 -0.146 0.000 0.855 121 E N 1.176 121.010 120.200 -0.610 0.000 2.415 121 E HA 0.150 4.500 4.350 -0.001 0.000 0.263 121 E C 1.451 177.970 176.600 -0.135 0.000 0.995 121 E CA 1.127 57.442 56.400 -0.141 0.000 0.915 121 E CB -0.107 29.602 29.700 0.015 0.000 0.951 121 E HN 0.838 nan 8.360 nan 0.000 0.449 122 G N 2.857 111.655 108.800 -0.003 0.000 2.217 122 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.246 122 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.246 122 G C 0.429 175.305 174.900 -0.041 0.000 0.990 122 G CA 0.384 45.436 45.100 -0.081 0.000 0.627 122 G HN 0.680 nan 8.290 nan 0.000 0.522 123 S N -0.409 115.301 115.700 0.016 0.000 2.572 123 S HA 0.552 5.022 4.470 -0.001 0.000 0.279 123 S C 0.197 174.808 174.600 0.018 0.000 1.341 123 S CA -0.016 58.195 58.200 0.018 0.000 1.043 123 S CB 2.246 65.463 63.200 0.028 0.000 0.887 123 S HN 1.056 nan 8.310 nan 0.000 0.516 124 V N 4.223 124.122 119.914 -0.024 0.000 2.333 124 V HA 0.399 4.518 4.120 -0.001 0.000 0.274 124 V C -0.322 175.665 176.094 -0.178 0.000 1.028 124 V CA -0.630 61.640 62.300 -0.050 0.000 0.851 124 V CB 0.340 32.147 31.823 -0.028 0.000 1.000 124 V HN 0.761 nan 8.190 nan 0.000 0.456 125 I N 7.377 127.822 120.570 -0.207 0.000 2.509 125 I HA 0.491 4.660 4.170 -0.001 0.000 0.293 125 I C -2.359 173.600 176.117 -0.263 0.000 1.020 125 I CA -2.568 58.468 61.300 -0.439 0.000 1.088 125 I CB 2.311 40.092 38.000 -0.365 0.000 1.267 125 I HN 0.346 nan 8.210 nan 0.000 0.430 126 P HA 0.181 nan 4.420 nan 0.000 0.272 126 P C -0.060 177.204 177.300 -0.060 0.000 1.223 126 P CA -0.463 62.579 63.100 -0.098 0.000 0.784 126 P CB 0.837 32.520 31.700 -0.029 0.000 0.923 127 R N 0.517 121.015 120.500 -0.005 0.000 2.861 127 R HA 0.176 4.516 4.340 -0.001 0.000 0.268 127 R C 1.336 177.636 176.300 -0.000 0.000 1.027 127 R CA 1.238 57.343 56.100 0.009 0.000 1.163 127 R CB -0.742 29.576 30.300 0.030 0.000 1.060 127 R HN 0.914 nan 8.270 nan 0.000 0.483 128 G N 0.939 109.739 108.800 0.000 0.000 2.143 128 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 128 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 128 G C -0.181 174.716 174.900 -0.005 0.000 0.991 128 G CA 0.032 45.133 45.100 0.002 0.000 0.689 128 G HN 0.595 nan 8.290 nan 0.000 0.522 129 N N -0.745 117.947 118.700 -0.013 0.000 2.272 129 N HA 0.481 5.220 4.740 -0.001 0.000 0.305 129 N C 0.039 175.540 175.510 -0.014 0.000 1.103 129 N CA -0.353 52.680 53.050 -0.028 0.000 0.791 129 N CB 2.414 40.868 38.487 -0.055 0.000 1.356 129 N HN 0.224 nan 8.380 nan 0.000 0.486 130 V N 2.778 122.668 119.914 -0.040 0.000 2.673 130 V HA 0.048 4.167 4.120 -0.001 0.000 0.303 130 V C 0.907 176.988 176.094 -0.022 0.000 1.046 130 V CA 0.719 63.016 62.300 -0.005 0.000 1.126 130 V CB -0.072 31.700 31.823 -0.086 0.000 0.934 130 V HN 0.571 nan 8.190 nan 0.000 0.487 131 L N 6.237 127.467 121.223 0.011 0.000 2.526 131 L HA 0.423 4.763 4.340 -0.001 0.000 0.210 131 L C 0.112 176.902 176.870 -0.134 0.000 1.048 131 L CA 0.253 55.026 54.840 -0.112 0.000 0.852 131 L CB 0.235 42.332 42.059 0.064 0.000 1.128 131 L HN 0.762 nan 8.230 nan 0.000 0.482 132 F N -1.087 118.856 119.950 -0.012 0.000 2.668 132 F HA 0.660 5.186 4.527 -0.001 0.000 0.309 132 F C -0.735 175.110 175.800 0.075 0.000 1.117 132 F CA -1.024 56.971 58.000 -0.008 0.000 0.951 132 F CB 1.106 40.115 39.000 0.015 0.000 1.323 132 F HN -0.160 nan 8.300 nan 0.000 0.451 133 T N -0.095 114.641 114.554 0.302 0.000 2.906 133 T HA 0.870 5.219 4.350 -0.001 0.000 0.295 133 T C -1.577 173.194 174.700 0.119 0.000 1.075 133 T CA -0.838 61.283 62.100 0.035 0.000 1.005 133 T CB 1.671 70.412 68.868 -0.211 0.000 1.136 133 T HN 0.900 nan 8.240 nan 0.000 0.498 134 V N 1.853 121.746 119.914 -0.035 0.000 2.841 134 V HA 0.810 4.930 4.120 -0.001 0.000 0.310 134 V C -0.850 175.242 176.094 -0.002 0.000 1.090 134 V CA -0.888 61.468 62.300 0.093 0.000 0.930 134 V CB 1.713 33.716 31.823 0.300 0.000 1.014 134 V HN 1.226 nan 8.190 nan 0.000 0.425 135 E N 2.420 122.670 120.200 0.084 0.000 2.388 135 E HA 0.374 4.724 4.350 -0.001 0.000 0.280 135 E C -1.643 175.009 176.600 0.087 0.000 1.019 135 E CA -1.022 55.457 56.400 0.132 0.000 0.806 135 E CB 1.780 31.638 29.700 0.264 0.000 1.246 135 E HN 0.631 nan 8.360 nan 0.000 0.443 136 N N 0.923 119.648 118.700 0.042 0.000 2.530 136 N HA 0.043 4.782 4.740 -0.001 0.000 0.277 136 N C 0.523 176.032 175.510 -0.001 0.000 1.168 136 N CA 0.206 53.227 53.050 -0.047 0.000 0.979 136 N CB 1.517 39.917 38.487 -0.144 0.000 1.141 136 N HN 0.707 nan 8.380 nan 0.000 0.459 137 T N -3.565 110.967 114.554 -0.037 0.000 3.014 137 T HA 0.018 4.367 4.350 -0.001 0.000 0.250 137 T C 0.054 174.764 174.700 0.016 0.000 1.060 137 T CA 0.087 62.189 62.100 0.002 0.000 1.040 137 T CB 0.071 68.932 68.868 -0.012 0.000 0.971 137 T HN 0.538 nan 8.240 nan 0.000 0.497 138 D N 2.225 122.616 120.400 -0.016 0.000 2.408 138 D HA 0.304 4.943 4.640 -0.001 0.000 0.243 138 D C -1.707 174.615 176.300 0.036 0.000 1.075 138 D CA -2.491 51.552 54.000 0.072 0.000 0.832 138 D CB 2.612 43.517 40.800 0.176 0.000 1.162 138 D HN -0.094 nan 8.370 nan 0.000 0.515 139 P HA -0.170 nan 4.420 nan 0.000 0.218 139 P C 0.683 178.038 177.300 0.092 0.000 1.146 139 P CA 0.986 64.120 63.100 0.057 0.000 0.813 139 P CB 0.573 32.299 31.700 0.044 0.000 0.778 140 E N -0.919 119.306 120.200 0.042 0.000 2.418 140 E HA -0.046 4.304 4.350 -0.001 0.000 0.197 140 E C 1.126 177.718 176.600 -0.013 0.000 1.026 140 E CA 0.557 56.961 56.400 0.006 0.000 0.862 140 E CB -0.569 28.925 29.700 -0.344 0.000 0.799 140 E HN 0.338 nan 8.360 nan 0.000 0.518 141 C N 1.607 120.786 119.300 -0.201 0.000 2.563 141 C HA 0.149 4.609 4.460 -0.001 0.000 0.307 141 C C 1.846 176.325 174.990 -0.851 0.000 1.371 141 C CA -1.051 57.505 59.018 -0.770 0.000 1.772 141 C CB -2.173 25.171 27.740 -0.660 0.000 2.283 141 C HN 0.486 nan 8.230 nan 0.000 0.570 142 Y N 0.301 120.379 120.300 -0.370 0.000 2.193 142 Y HA -0.237 4.312 4.550 -0.001 0.000 0.285 142 Y C 2.226 177.970 175.900 -0.261 0.000 1.166 142 Y CA 1.758 59.691 58.100 -0.278 0.000 1.181 142 Y CB -1.021 37.289 38.460 -0.250 0.000 0.976 142 Y HN 0.628 nan 8.280 nan 0.000 0.520 143 W N 0.685 121.322 121.300 -1.105 0.000 2.595 143 W HA 0.009 4.668 4.660 -0.001 0.000 0.257 143 W C 1.461 177.900 176.519 -0.133 0.000 1.267 143 W CA 0.239 57.266 57.345 -0.531 0.000 1.300 143 W CB -1.005 28.088 29.460 -0.612 0.000 1.120 143 W HN 0.251 nan 8.180 nan 0.000 0.618 144 L N 1.580 122.248 121.223 -0.925 0.000 2.201 144 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 144 L C 2.474 179.291 176.870 -0.089 0.000 1.105 144 L CA 1.768 56.182 54.840 -0.710 0.000 0.775 144 L CB -0.497 40.911 42.059 -1.084 0.000 0.913 144 L HN -0.089 nan 8.230 nan 0.000 0.440 145 T N -0.523 114.016 114.554 -0.025 0.000 2.674 145 T HA -0.206 4.144 4.350 -0.001 0.000 0.265 145 T C 1.566 176.435 174.700 0.281 0.000 1.039 145 T CA 1.870 64.059 62.100 0.148 0.000 1.150 145 T CB -0.405 68.564 68.868 0.168 0.000 0.864 145 T HN 0.464 nan 8.240 nan 0.000 0.427 146 N N -0.145 118.760 118.700 0.342 0.000 2.149 146 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 146 N C 1.753 177.415 175.510 0.253 0.000 1.019 146 N CA 0.928 54.202 53.050 0.373 0.000 0.857 146 N CB -0.091 38.712 38.487 0.528 0.000 0.997 146 N HN 0.445 nan 8.380 nan 0.000 0.426 147 W N 3.105 124.493 121.300 0.147 0.000 2.335 147 W HA -0.112 4.548 4.660 -0.001 0.000 0.311 147 W C 1.784 178.348 176.519 0.076 0.000 1.213 147 W CA 1.147 58.578 57.345 0.144 0.000 1.274 147 W CB -0.186 29.471 29.460 0.329 0.000 1.148 147 W HN 0.041 nan 8.180 nan 0.000 0.498 148 I N -0.989 119.800 120.570 0.366 0.000 3.564 148 I HA -0.025 4.145 4.170 -0.001 0.000 0.294 148 I C 1.942 178.049 176.117 -0.016 0.000 1.289 148 I CA 1.130 62.548 61.300 0.197 0.000 1.325 148 I CB -0.832 37.252 38.000 0.140 0.000 1.039 148 I HN -0.008 nan 8.210 nan 0.000 0.474 149 E N 2.300 122.428 120.200 -0.119 0.000 2.065 149 E HA -0.255 4.095 4.350 -0.001 0.000 0.201 149 E C 1.830 178.208 176.600 -0.370 0.000 1.016 149 E CA 2.761 58.838 56.400 -0.537 0.000 0.818 149 E CB -0.182 29.193 29.700 -0.541 0.000 0.749 149 E HN 0.559 nan 8.360 nan 0.000 0.453 150 T N 1.426 115.859 114.554 -0.203 0.000 2.597 150 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 150 T C 1.971 176.624 174.700 -0.079 0.000 1.053 150 T CA 2.121 64.149 62.100 -0.120 0.000 1.165 150 T CB -0.412 68.382 68.868 -0.124 0.000 0.863 150 T HN 0.239 nan 8.240 nan 0.000 0.427 151 I N 0.704 121.225 120.570 -0.082 0.000 2.286 151 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 151 I C 2.302 178.360 176.117 -0.098 0.000 1.115 151 I CA 1.180 62.419 61.300 -0.102 0.000 1.392 151 I CB -0.489 37.452 38.000 -0.099 0.000 1.065 151 I HN 0.181 nan 8.210 nan 0.000 0.418 152 L N 0.285 121.448 121.223 -0.099 0.000 2.109 152 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 152 L C 2.595 179.489 176.870 0.040 0.000 1.086 152 L CA 0.853 55.641 54.840 -0.087 0.000 0.760 152 L CB -0.657 41.378 42.059 -0.040 0.000 0.910 152 L HN 0.243 nan 8.230 nan 0.000 0.437 153 V N -3.330 116.623 119.914 0.065 0.000 2.913 153 V HA -0.183 3.937 4.120 -0.001 0.000 0.260 153 V C 1.921 178.235 176.094 0.368 0.000 1.098 153 V CA 1.020 63.486 62.300 0.277 0.000 1.121 153 V CB -0.847 31.123 31.823 0.246 0.000 0.714 153 V HN 0.487 nan 8.190 nan 0.000 0.487 154 Q N 1.747 121.666 119.800 0.197 0.000 2.541 154 Q HA -0.082 4.258 4.340 -0.001 0.000 0.215 154 Q C 2.301 178.240 176.000 -0.102 0.000 0.977 154 Q CA 1.307 57.187 55.803 0.129 0.000 0.934 154 Q CB -0.207 28.543 28.738 0.019 0.000 0.988 154 Q HN 0.947 nan 8.270 nan 0.000 0.521 155 S N 0.309 115.980 115.700 -0.049 0.000 2.507 155 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 155 S C 1.564 176.106 174.600 -0.097 0.000 0.988 155 S CA 0.226 58.322 58.200 -0.172 0.000 0.944 155 S CB -0.721 62.326 63.200 -0.255 0.000 0.762 155 S HN 0.686 nan 8.310 nan 0.000 0.526 156 W N 0.914 122.293 121.300 0.132 0.000 2.350 156 W HA -0.239 4.420 4.660 -0.001 0.000 0.289 156 W C 1.764 178.393 176.519 0.183 0.000 1.215 156 W CA 0.836 58.341 57.345 0.266 0.000 1.236 156 W CB -1.084 28.575 29.460 0.332 0.000 1.130 156 W HN 0.363 nan 8.180 nan 0.000 0.541 157 Y N 4.160 123.694 120.300 -1.277 0.000 2.109 157 Y HA -0.119 4.431 4.550 -0.001 0.000 0.285 157 Y C -0.069 175.551 175.900 -0.467 0.000 1.131 157 Y CA 2.237 59.553 58.100 -1.306 0.000 1.121 157 Y CB -1.909 35.718 38.460 -1.388 0.000 0.987 157 Y HN -0.225 nan 8.280 nan 0.000 0.495 158 P HA -0.169 nan 4.420 nan 0.000 0.218 158 P C 1.800 179.000 177.300 -0.166 0.000 1.149 158 P CA 1.863 64.758 63.100 -0.341 0.000 0.817 158 P CB -0.123 31.430 31.700 -0.246 0.000 0.785 159 I N -0.053 120.437 120.570 -0.133 0.000 2.179 159 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 159 I C 2.355 178.481 176.117 0.015 0.000 1.088 159 I CA 1.893 63.190 61.300 -0.005 0.000 1.357 159 I CB -1.167 36.907 38.000 0.123 0.000 1.051 159 I HN -0.001 nan 8.210 nan 0.000 0.409 160 T N 0.371 114.937 114.554 0.020 0.000 2.708 160 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 160 T C 2.007 176.665 174.700 -0.070 0.000 1.037 160 T CA 1.240 63.357 62.100 0.028 0.000 1.146 160 T CB -0.334 68.660 68.868 0.211 0.000 0.865 160 T HN 0.091 nan 8.240 nan 0.000 0.435 161 V N 1.762 121.539 119.914 -0.229 0.000 2.295 161 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 161 V C 2.901 178.946 176.094 -0.082 0.000 1.049 161 V CA 1.789 63.960 62.300 -0.215 0.000 1.024 161 V CB -1.197 30.364 31.823 -0.436 0.000 0.648 161 V HN 0.541 nan 8.190 nan 0.000 0.447 162 A N -0.585 122.182 122.820 -0.088 0.000 1.933 162 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 162 A C 2.387 179.960 177.584 -0.019 0.000 1.175 162 A CA 2.431 54.423 52.037 -0.075 0.000 0.628 162 A CB -0.851 18.091 19.000 -0.097 0.000 0.814 162 A HN 0.513 nan 8.150 nan 0.000 0.444 163 T N -0.040 114.524 114.554 0.017 0.000 2.701 163 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 163 T C 1.993 176.777 174.700 0.141 0.000 1.040 163 T CA 1.216 63.360 62.100 0.072 0.000 1.147 163 T CB -0.431 68.484 68.868 0.078 0.000 0.865 163 T HN 0.657 nan 8.240 nan 0.000 0.426 164 N N 0.572 119.354 118.700 0.136 0.000 2.104 164 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 164 N C 2.167 177.791 175.510 0.189 0.000 1.024 164 N CA 1.538 54.724 53.050 0.227 0.000 0.853 164 N CB -0.172 38.404 38.487 0.149 0.000 1.008 164 N HN 0.273 nan 8.380 nan 0.000 0.424 165 S N 0.776 116.571 115.700 0.159 0.000 2.368 165 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 165 S C 2.036 176.776 174.600 0.234 0.000 1.030 165 S CA 1.004 59.349 58.200 0.241 0.000 0.999 165 S CB -0.256 63.102 63.200 0.263 0.000 0.844 165 S HN 0.383 nan 8.310 nan 0.000 0.459 166 R N 0.352 120.912 120.500 0.100 0.000 2.092 166 R HA -0.019 4.320 4.340 -0.001 0.000 0.231 166 R C 2.117 178.451 176.300 0.057 0.000 1.119 166 R CA 1.432 57.544 56.100 0.020 0.000 0.970 166 R CB -0.177 30.106 30.300 -0.028 0.000 0.864 166 R HN 0.334 nan 8.270 nan 0.000 0.440 167 E N 0.777 121.036 120.200 0.099 0.000 2.110 167 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 167 E C 1.967 178.604 176.600 0.062 0.000 0.988 167 E CA 1.287 57.726 56.400 0.065 0.000 0.804 167 E CB -0.079 29.660 29.700 0.065 0.000 0.745 167 E HN 0.537 nan 8.360 nan 0.000 0.458 168 Q N 0.317 120.183 119.800 0.110 0.000 2.119 168 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 168 Q C 2.197 178.300 176.000 0.171 0.000 0.972 168 Q CA 1.056 56.921 55.803 0.102 0.000 0.847 168 Q CB -0.095 28.705 28.738 0.102 0.000 0.903 168 Q HN 0.112 nan 8.270 nan 0.000 0.433 169 K N 1.330 121.884 120.400 0.256 0.000 2.097 169 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 169 K C 1.788 178.437 176.600 0.082 0.000 1.049 169 K CA 1.221 57.640 56.287 0.220 0.000 0.933 169 K CB 0.150 32.575 32.500 -0.126 0.000 0.717 169 K HN 0.019 nan 8.250 nan 0.000 0.442 170 K N 0.420 120.847 120.400 0.045 0.000 2.057 170 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 170 K C 2.107 178.745 176.600 0.063 0.000 1.049 170 K CA 1.696 57.999 56.287 0.028 0.000 0.931 170 K CB -0.170 32.337 32.500 0.012 0.000 0.714 170 K HN 0.168 nan 8.250 nan 0.000 0.440 171 I N 1.156 121.770 120.570 0.075 0.000 2.179 171 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 171 I C 2.228 178.450 176.117 0.174 0.000 1.088 171 I CA 1.318 62.686 61.300 0.114 0.000 1.357 171 I CB -0.299 37.715 38.000 0.022 0.000 1.051 171 I HN 0.109 nan 8.210 nan 0.000 0.409 172 L N 0.407 121.702 121.223 0.119 0.000 2.083 172 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 172 L C 2.831 179.797 176.870 0.160 0.000 1.083 172 L CA 1.305 56.234 54.840 0.149 0.000 0.752 172 L CB -0.703 41.468 42.059 0.186 0.000 0.899 172 L HN 0.258 nan 8.230 nan 0.000 0.433 173 A N 0.086 122.973 122.820 0.112 0.000 1.877 173 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 173 A C 2.398 180.011 177.584 0.049 0.000 1.186 173 A CA 2.016 54.090 52.037 0.062 0.000 0.620 173 A CB -0.482 18.527 19.000 0.015 0.000 0.822 173 A HN 0.342 nan 8.150 nan 0.000 0.443 174 K N -1.523 118.909 120.400 0.054 0.000 2.009 174 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 174 K C 1.802 178.331 176.600 -0.119 0.000 1.049 174 K CA 2.083 58.345 56.287 -0.041 0.000 0.929 174 K CB -0.389 32.075 32.500 -0.060 0.000 0.714 174 K HN 0.522 nan 8.250 nan 0.000 0.440 175 Y N 0.735 121.024 120.300 -0.018 0.000 2.373 175 Y HA -0.075 4.474 4.550 -0.001 0.000 0.293 175 Y C 2.042 177.909 175.900 -0.055 0.000 1.129 175 Y CA 0.704 58.782 58.100 -0.037 0.000 1.226 175 Y CB -0.029 38.420 38.460 -0.019 0.000 1.000 175 Y HN 0.110 nan 8.280 nan 0.000 0.549 176 L N -0.874 120.414 121.223 0.108 0.000 2.072 176 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 176 L C 2.198 179.068 176.870 -0.000 0.000 1.079 176 L CA 0.944 55.819 54.840 0.058 0.000 0.752 176 L CB -0.246 41.863 42.059 0.083 0.000 0.906 176 L HN 0.281 nan 8.230 nan 0.000 0.436 177 L N 0.094 121.310 121.223 -0.011 0.000 2.027 177 L HA -0.230 4.109 4.340 -0.001 0.000 0.206 177 L C 2.386 179.224 176.870 -0.053 0.000 1.074 177 L CA 1.914 56.737 54.840 -0.028 0.000 0.745 177 L CB -0.576 41.464 42.059 -0.032 0.000 0.898 177 L HN 0.288 nan 8.230 nan 0.000 0.433 178 E N -1.589 118.554 120.200 -0.096 0.000 2.204 178 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 178 E C 1.365 177.871 176.600 -0.158 0.000 0.989 178 E CA 1.428 57.760 56.400 -0.114 0.000 0.824 178 E CB 0.124 29.713 29.700 -0.184 0.000 0.756 178 E HN 0.559 nan 8.360 nan 0.000 0.477 179 T N -1.125 113.277 114.554 -0.253 0.000 3.037 179 T HA -0.009 4.341 4.350 -0.001 0.000 0.251 179 T C 1.574 176.159 174.700 -0.193 0.000 1.079 179 T CA 0.786 62.568 62.100 -0.530 0.000 1.067 179 T CB 0.340 68.832 68.868 -0.627 0.000 0.948 179 T HN 0.163 nan 8.240 nan 0.000 0.496 180 S N -0.530 115.131 115.700 -0.066 0.000 2.589 180 S HA 0.485 4.955 4.470 -0.001 0.000 0.235 180 S C 1.783 176.394 174.600 0.019 0.000 1.051 180 S CA 0.739 58.942 58.200 0.005 0.000 0.978 180 S CB 0.482 63.689 63.200 0.011 0.000 0.929 180 S HN 0.542 nan 8.310 nan 0.000 0.523 181 G N 2.210 111.013 108.800 0.006 0.000 2.234 181 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.235 181 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.235 181 G C -0.073 174.830 174.900 0.005 0.000 0.997 181 G CA 0.152 45.259 45.100 0.010 0.000 0.623 181 G HN 0.961 nan 8.290 nan 0.000 0.514 182 N N -0.938 117.765 118.700 0.006 0.000 3.316 182 N HA 0.589 5.328 4.740 -0.001 0.000 0.300 182 N C 0.131 175.647 175.510 0.009 0.000 1.567 182 N CA -0.787 52.267 53.050 0.005 0.000 0.821 182 N CB 0.838 39.330 38.487 0.009 0.000 1.748 182 N HN 0.133 nan 8.380 nan 0.000 0.603 183 L N -0.199 121.030 121.223 0.009 0.000 3.014 183 L HA 0.280 4.619 4.340 -0.001 0.000 0.263 183 L C -0.756 176.130 176.870 0.026 0.000 1.207 183 L CA -0.425 54.424 54.840 0.014 0.000 1.017 183 L CB -0.214 41.842 42.059 -0.005 0.000 1.360 183 L HN 0.348 nan 8.230 nan 0.000 0.560 184 D N 1.519 121.937 120.400 0.031 0.000 2.525 184 D HA 0.185 4.825 4.640 -0.001 0.000 0.235 184 D C 1.392 177.744 176.300 0.087 0.000 1.137 184 D CA 1.489 55.517 54.000 0.047 0.000 0.868 184 D CB 0.838 41.659 40.800 0.035 0.000 1.180 184 D HN 0.329 nan 8.370 nan 0.000 0.465 185 G N 1.821 110.707 108.800 0.144 0.000 2.166 185 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 185 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 185 G C 0.989 176.040 174.900 0.252 0.000 0.986 185 G CA 0.409 45.684 45.100 0.291 0.000 0.683 185 G HN 0.552 nan 8.290 nan 0.000 0.527 186 L N -0.176 121.115 121.223 0.114 0.000 2.079 186 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 186 L C 2.593 179.517 176.870 0.090 0.000 1.081 186 L CA 2.639 57.539 54.840 0.100 0.000 0.752 186 L CB -0.198 41.868 42.059 0.011 0.000 0.896 186 L HN 0.476 nan 8.230 nan 0.000 0.433 187 E N -0.910 119.210 120.200 -0.134 0.000 2.463 187 E HA -0.199 4.151 4.350 -0.001 0.000 0.201 187 E C 0.510 176.985 176.600 -0.209 0.000 1.045 187 E CA 0.987 57.193 56.400 -0.324 0.000 0.872 187 E CB -0.228 29.092 29.700 -0.634 0.000 0.797 187 E HN 0.626 nan 8.360 nan 0.000 0.538 188 Y N -0.588 119.860 120.300 0.246 0.000 2.660 188 Y HA 0.316 4.865 4.550 -0.001 0.000 0.254 188 Y C 1.308 177.359 175.900 0.252 0.000 1.176 188 Y CA -0.447 57.813 58.100 0.268 0.000 1.195 188 Y CB 0.598 39.130 38.460 0.121 0.000 1.190 188 Y HN -0.162 nan 8.280 nan 0.000 0.535 189 K N 0.356 120.982 120.400 0.376 0.000 2.361 189 K HA 0.164 4.484 4.320 -0.001 0.000 0.196 189 K C -0.244 176.443 176.600 0.145 0.000 1.039 189 K CA 0.362 56.818 56.287 0.283 0.000 1.001 189 K CB 0.408 33.114 32.500 0.342 0.000 0.795 189 K HN 0.185 nan 8.250 nan 0.000 0.495 190 L N 1.330 122.421 121.223 -0.219 0.000 2.372 190 L HA 0.279 4.619 4.340 -0.001 0.000 0.273 190 L C -1.115 175.625 176.870 -0.217 0.000 0.989 190 L CA -0.515 54.090 54.840 -0.390 0.000 0.841 190 L CB 1.227 42.678 42.059 -1.013 0.000 1.225 190 L HN 0.062 nan 8.230 nan 0.000 0.414 191 H N 2.735 121.704 119.070 -0.169 0.000 2.473 191 H HA 0.262 4.818 4.556 -0.001 0.000 0.327 191 H C -1.159 173.842 175.328 -0.546 0.000 1.105 191 H CA -0.445 55.412 56.048 -0.319 0.000 1.280 191 H CB 1.667 31.167 29.762 -0.438 0.000 1.450 191 H HN 0.664 nan 8.280 nan 0.000 0.492 192 D N 4.071 123.995 120.400 -0.793 0.000 2.339 192 D HA 0.031 4.671 4.640 -0.001 0.000 0.241 192 D C -0.459 175.532 176.300 -0.516 0.000 1.183 192 D CA -0.077 53.507 54.000 -0.693 0.000 0.859 192 D CB -0.298 40.074 40.800 -0.712 0.000 1.067 192 D HN 0.394 nan 8.370 nan 0.000 0.484 193 F N 1.702 121.618 119.950 -0.057 0.000 2.735 193 F HA 0.312 4.839 4.527 -0.001 0.000 0.304 193 F C 2.026 177.838 175.800 0.021 0.000 1.119 193 F CA -0.666 57.349 58.000 0.024 0.000 1.280 193 F CB 1.184 40.203 39.000 0.032 0.000 0.994 193 F HN 0.552 nan 8.300 nan 0.000 0.520 194 G N -0.932 107.931 108.800 0.106 0.000 2.848 194 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.208 194 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.208 194 G C 1.363 176.365 174.900 0.171 0.000 1.152 194 G CA 0.055 45.220 45.100 0.108 0.000 0.789 194 G HN 0.472 nan 8.290 nan 0.000 0.531 195 Y N 1.129 121.452 120.300 0.040 0.000 2.069 195 Y HA -0.298 4.252 4.550 -0.001 0.000 0.278 195 Y C 3.058 178.977 175.900 0.031 0.000 1.175 195 Y CA 1.358 59.476 58.100 0.030 0.000 1.134 195 Y CB 0.163 38.642 38.460 0.033 0.000 0.965 195 Y HN 0.168 nan 8.280 nan 0.000 0.498 196 R N -0.827 119.780 120.500 0.179 0.000 2.189 196 R HA -0.069 4.270 4.340 -0.001 0.000 0.218 196 R C 2.186 178.525 176.300 0.065 0.000 1.074 196 R CA 0.790 56.922 56.100 0.053 0.000 0.991 196 R CB -0.349 29.964 30.300 0.022 0.000 0.883 196 R HN 0.333 nan 8.270 nan 0.000 0.457 197 G N 0.796 109.653 108.800 0.094 0.000 2.985 197 G HA2 0.069 4.028 3.960 -0.001 0.000 0.209 197 G HA3 0.069 4.028 3.960 -0.001 0.000 0.209 197 G C 0.579 175.524 174.900 0.075 0.000 1.165 197 G CA 0.038 45.183 45.100 0.075 0.000 0.776 197 G HN 0.144 nan 8.290 nan 0.000 0.541 198 V N -1.443 118.526 119.914 0.090 0.000 2.973 198 V HA 0.588 4.708 4.120 -0.001 0.000 0.314 198 V C 1.427 177.545 176.094 0.041 0.000 1.066 198 V CA 0.225 62.564 62.300 0.065 0.000 1.021 198 V CB 1.386 33.252 31.823 0.072 0.000 1.076 198 V HN 0.148 nan 8.190 nan 0.000 0.462 199 S N 0.504 116.206 115.700 0.004 0.000 2.481 199 S HA 0.118 4.588 4.470 -0.001 0.000 0.231 199 S C 0.770 175.372 174.600 0.003 0.000 0.996 199 S CA 0.459 58.657 58.200 -0.002 0.000 0.942 199 S CB -0.816 62.371 63.200 -0.022 0.000 0.768 199 S HN 1.877 nan 8.310 nan 0.000 0.520 200 S N -1.405 114.303 115.700 0.014 0.000 2.636 200 S HA 0.406 4.876 4.470 -0.001 0.000 0.266 200 S C -0.030 174.614 174.600 0.073 0.000 1.147 200 S CA -0.889 57.330 58.200 0.031 0.000 0.815 200 S CB 0.871 64.077 63.200 0.010 0.000 1.119 200 S HN -0.078 nan 8.310 nan 0.000 0.470 201 Q N 0.972 120.825 119.800 0.088 0.000 2.079 201 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 201 Q C 1.840 177.888 176.000 0.079 0.000 0.974 201 Q CA 2.066 57.951 55.803 0.136 0.000 0.840 201 Q CB -0.497 28.311 28.738 0.116 0.000 0.898 201 Q HN 0.918 nan 8.270 nan 0.000 0.430 202 E N -0.201 120.030 120.200 0.051 0.000 2.077 202 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 202 E C 1.632 178.223 176.600 -0.015 0.000 0.989 202 E CA 1.379 57.800 56.400 0.035 0.000 0.800 202 E CB 0.231 29.969 29.700 0.064 0.000 0.746 202 E HN 0.227 nan 8.360 nan 0.000 0.452 203 T N 0.469 115.001 114.554 -0.037 0.000 2.788 203 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 203 T C 1.762 176.452 174.700 -0.017 0.000 1.044 203 T CA 1.073 63.114 62.100 -0.099 0.000 1.139 203 T CB -0.222 68.521 68.868 -0.208 0.000 0.867 203 T HN 0.329 nan 8.240 nan 0.000 0.454 204 A N 1.299 124.118 122.820 -0.003 0.000 1.908 204 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 204 A C 2.585 180.078 177.584 -0.152 0.000 1.181 204 A CA 1.941 53.944 52.037 -0.056 0.000 0.627 204 A CB -1.310 17.655 19.000 -0.059 0.000 0.818 204 A HN 0.512 nan 8.150 nan 0.000 0.445 205 G N -0.083 108.633 108.800 -0.140 0.000 2.404 205 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.215 205 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.215 205 G C 1.542 176.331 174.900 -0.185 0.000 1.174 205 G CA 1.048 46.046 45.100 -0.170 0.000 0.780 205 G HN 0.466 nan 8.290 nan 0.000 0.537 206 I N 1.344 121.798 120.570 -0.194 0.000 2.127 206 I HA -0.128 4.042 4.170 -0.001 0.000 0.241 206 I C 3.111 179.184 176.117 -0.075 0.000 1.075 206 I CA 1.211 62.373 61.300 -0.229 0.000 1.334 206 I CB -0.575 37.324 38.000 -0.167 0.000 1.040 206 I HN 0.246 nan 8.210 nan 0.000 0.405 207 G N 0.367 109.204 108.800 0.063 0.000 2.440 207 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 207 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 207 G C 1.851 176.708 174.900 -0.071 0.000 1.154 207 G CA 0.860 45.954 45.100 -0.010 0.000 0.767 207 G HN 0.508 nan 8.290 nan 0.000 0.552 208 A N 0.630 123.394 122.820 -0.095 0.000 1.933 208 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 208 A C 2.693 180.219 177.584 -0.097 0.000 1.175 208 A CA 2.196 54.163 52.037 -0.117 0.000 0.628 208 A CB -0.522 18.360 19.000 -0.196 0.000 0.814 208 A HN 0.309 nan 8.150 nan 0.000 0.444 209 S N -0.175 115.451 115.700 -0.122 0.000 2.383 209 S HA -0.017 4.453 4.470 -0.001 0.000 0.227 209 S C 2.278 176.792 174.600 -0.143 0.000 1.026 209 S CA 1.097 59.208 58.200 -0.148 0.000 0.981 209 S CB -0.395 62.749 63.200 -0.094 0.000 0.818 209 S HN 0.791 nan 8.310 nan 0.000 0.472 210 A N 1.077 123.848 122.820 -0.082 0.000 1.930 210 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 210 A C 1.939 179.417 177.584 -0.177 0.000 1.175 210 A CA 1.456 53.366 52.037 -0.211 0.000 0.627 210 A CB -0.893 18.056 19.000 -0.084 0.000 0.815 210 A HN 0.685 nan 8.150 nan 0.000 0.443 211 H N -0.198 118.780 119.070 -0.153 0.000 2.389 211 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 211 H C 1.630 176.942 175.328 -0.027 0.000 1.081 211 H CA 1.360 57.365 56.048 -0.072 0.000 1.345 211 H CB -0.049 29.660 29.762 -0.088 0.000 1.393 211 H HN 0.414 nan 8.280 nan 0.000 0.520 212 L N 0.705 121.878 121.223 -0.083 0.000 2.549 212 L HA -0.098 4.241 4.340 -0.001 0.000 0.229 212 L C 2.429 179.287 176.870 -0.019 0.000 1.158 212 L CA -0.043 54.769 54.840 -0.047 0.000 0.842 212 L CB 0.013 42.066 42.059 -0.010 0.000 0.952 212 L HN 0.130 nan 8.230 nan 0.000 0.452 213 V N 0.039 119.834 119.914 -0.199 0.000 2.515 213 V HA -0.193 3.927 4.120 -0.001 0.000 0.250 213 V C 1.823 177.646 176.094 -0.451 0.000 1.058 213 V CA 1.580 63.583 62.300 -0.495 0.000 1.064 213 V CB -0.355 31.089 31.823 -0.632 0.000 0.675 213 V HN 0.593 nan 8.190 nan 0.000 0.461 214 N N -1.896 116.554 118.700 -0.417 0.000 2.407 214 N HA 0.197 4.937 4.740 -0.001 0.000 0.182 214 N C 0.142 175.131 175.510 -0.868 0.000 1.079 214 N CA 0.386 53.074 53.050 -0.603 0.000 0.882 214 N CB 0.804 38.955 38.487 -0.560 0.000 1.106 214 N HN 0.398 nan 8.380 nan 0.000 0.461 215 F N 0.223 119.903 119.950 -0.450 0.000 2.691 215 F HA 0.440 4.967 4.527 -0.001 0.000 0.334 215 F C 1.182 176.812 175.800 -0.283 0.000 1.107 215 F CA -0.823 56.944 58.000 -0.387 0.000 0.991 215 F CB 1.579 40.322 39.000 -0.429 0.000 1.400 215 F HN -0.411 nan 8.300 nan 0.000 0.503 216 K N -0.184 120.240 120.400 0.040 0.000 2.412 216 K HA 0.266 4.585 4.320 -0.001 0.000 0.202 216 K C 0.426 177.198 176.600 0.286 0.000 1.102 216 K CA 0.067 56.414 56.287 0.100 0.000 1.027 216 K CB 1.186 33.687 32.500 0.002 0.000 0.931 216 K HN 0.661 nan 8.250 nan 0.000 0.557 217 G N 1.367 110.310 108.800 0.238 0.000 2.333 217 G HA2 0.323 4.282 3.960 -0.001 0.000 0.290 217 G HA3 0.323 4.282 3.960 -0.001 0.000 0.290 217 G C -0.812 173.576 174.900 -0.853 0.000 1.150 217 G CA 0.104 45.048 45.100 -0.259 0.000 0.895 217 G HN -0.047 nan 8.290 nan 0.000 0.444 218 T N 0.640 114.620 114.554 -0.957 0.000 2.932 218 T HA 0.325 4.674 4.350 -0.001 0.000 0.318 218 T C -0.797 173.639 174.700 -0.441 0.000 1.265 218 T CA -0.562 61.093 62.100 -0.741 0.000 1.036 218 T CB 1.905 70.576 68.868 -0.327 0.000 1.209 218 T HN 0.243 nan 8.240 nan 0.000 0.484 219 D N 1.645 121.881 120.400 -0.274 0.000 2.368 219 D HA 0.264 4.904 4.640 -0.001 0.000 0.218 219 D C -0.089 176.198 176.300 -0.021 0.000 1.112 219 D CA 0.239 54.225 54.000 -0.023 0.000 0.834 219 D CB 0.549 41.433 40.800 0.140 0.000 0.953 219 D HN 0.429 nan 8.370 nan 0.000 0.505 220 T N 0.187 114.633 114.554 -0.179 0.000 3.154 220 T HA 0.123 4.472 4.350 -0.001 0.000 0.381 220 T C 1.444 175.995 174.700 -0.248 0.000 1.368 220 T CA -0.334 61.556 62.100 -0.350 0.000 1.155 220 T CB 1.388 69.898 68.868 -0.597 0.000 1.120 220 T HN -0.218 nan 8.240 nan 0.000 0.570 221 V N 2.160 121.997 119.914 -0.129 0.000 2.660 221 V HA -0.251 3.868 4.120 -0.001 0.000 0.257 221 V C 2.642 178.674 176.094 -0.104 0.000 1.088 221 V CA 2.322 64.573 62.300 -0.082 0.000 1.106 221 V CB -0.743 31.070 31.823 -0.015 0.000 0.686 221 V HN 0.931 nan 8.190 nan 0.000 0.481 222 A N 0.280 123.010 122.820 -0.150 0.000 1.978 222 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 222 A C 2.411 179.912 177.584 -0.138 0.000 1.170 222 A CA 1.861 53.822 52.037 -0.126 0.000 0.636 222 A CB -1.004 17.899 19.000 -0.161 0.000 0.810 222 A HN 0.549 nan 8.150 nan 0.000 0.448 223 G N -0.091 108.598 108.800 -0.186 0.000 2.422 223 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.218 223 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.218 223 G C 1.487 176.277 174.900 -0.183 0.000 1.146 223 G CA 1.087 46.077 45.100 -0.183 0.000 0.769 223 G HN 0.504 nan 8.290 nan 0.000 0.547 224 I N 1.131 121.609 120.570 -0.153 0.000 2.353 224 I HA -0.089 4.080 4.170 -0.001 0.000 0.248 224 I C 3.268 179.318 176.117 -0.111 0.000 1.119 224 I CA 0.748 61.962 61.300 -0.144 0.000 1.417 224 I CB -0.212 37.734 38.000 -0.091 0.000 1.078 224 I HN 0.236 nan 8.210 nan 0.000 0.421 225 A N 1.083 123.859 122.820 -0.074 0.000 1.883 225 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 225 A C 2.378 179.955 177.584 -0.012 0.000 1.186 225 A CA 1.573 53.586 52.037 -0.040 0.000 0.624 225 A CB -0.905 18.083 19.000 -0.020 0.000 0.822 225 A HN 0.439 nan 8.150 nan 0.000 0.444 226 L N -0.497 120.734 121.223 0.013 0.000 2.017 226 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 226 L C 2.453 179.428 176.870 0.174 0.000 1.073 226 L CA 1.650 56.585 54.840 0.157 0.000 0.745 226 L CB -0.268 41.808 42.059 0.027 0.000 0.894 226 L HN 0.453 nan 8.230 nan 0.000 0.432 227 I N -0.141 120.389 120.570 -0.067 0.000 2.151 227 I HA -0.378 3.792 4.170 -0.001 0.000 0.243 227 I C 2.531 178.643 176.117 -0.008 0.000 1.080 227 I CA 1.666 62.843 61.300 -0.204 0.000 1.339 227 I CB -0.305 37.271 38.000 -0.707 0.000 1.039 227 I HN 0.260 nan 8.210 nan 0.000 0.409 228 K N 0.463 120.834 120.400 -0.049 0.000 2.097 228 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 228 K C 2.175 178.745 176.600 -0.050 0.000 1.050 228 K CA 1.268 57.538 56.287 -0.027 0.000 0.938 228 K CB -0.154 32.320 32.500 -0.043 0.000 0.718 228 K HN 0.239 nan 8.250 nan 0.000 0.442 229 K N 0.144 120.477 120.400 -0.110 0.000 2.062 229 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 229 K C 1.228 177.525 176.600 -0.506 0.000 1.051 229 K CA 1.332 57.410 56.287 -0.347 0.000 0.941 229 K CB 0.115 32.306 32.500 -0.515 0.000 0.719 229 K HN 0.143 nan 8.250 nan 0.000 0.440 230 Y N -2.013 118.313 120.300 0.043 0.000 2.442 230 Y HA 0.126 4.676 4.550 -0.001 0.000 0.250 230 Y C 0.801 176.554 175.900 -0.245 0.000 1.113 230 Y CA -0.143 57.912 58.100 -0.075 0.000 1.273 230 Y CB 0.602 39.038 38.460 -0.041 0.000 1.138 230 Y HN 0.037 nan 8.280 nan 0.000 0.522 231 Y N -0.833 119.575 120.300 0.180 0.000 2.846 231 Y HA 0.519 5.069 4.550 -0.001 0.000 0.258 231 Y C 1.283 177.271 175.900 0.147 0.000 1.077 231 Y CA 0.127 58.356 58.100 0.214 0.000 1.270 231 Y CB 0.392 39.061 38.460 0.348 0.000 1.476 231 Y HN -0.131 nan 8.280 nan 0.000 0.460 232 G N 0.594 109.549 108.800 0.259 0.000 2.719 232 G HA2 0.159 4.119 3.960 -0.001 0.000 0.686 232 G HA3 0.159 4.119 3.960 -0.001 0.000 0.686 232 G C -0.650 174.364 174.900 0.191 0.000 1.201 232 G CA -0.190 45.002 45.100 0.153 0.000 0.768 232 G HN 0.362 nan 8.290 nan 0.000 0.629 233 T N 0.030 114.659 114.554 0.124 0.000 2.889 233 T HA 0.657 5.006 4.350 -0.001 0.000 0.315 233 T C 0.940 175.688 174.700 0.079 0.000 1.291 233 T CA -0.151 62.027 62.100 0.130 0.000 1.028 233 T CB 1.532 70.487 68.868 0.144 0.000 1.235 233 T HN 0.630 nan 8.240 nan 0.000 0.491 234 K N 0.960 121.403 120.400 0.072 0.000 2.323 234 K HA 0.126 4.446 4.320 -0.001 0.000 0.197 234 K C 0.161 176.787 176.600 0.042 0.000 1.043 234 K CA -0.206 56.110 56.287 0.047 0.000 0.997 234 K CB 0.185 32.709 32.500 0.039 0.000 0.807 234 K HN 0.489 nan 8.250 nan 0.000 0.497 235 D N 2.432 122.863 120.400 0.052 0.000 2.412 235 D HA -0.027 4.613 4.640 -0.001 0.000 0.257 235 D C -1.339 174.986 176.300 0.041 0.000 1.217 235 D CA -1.662 52.365 54.000 0.045 0.000 0.897 235 D CB 1.185 42.019 40.800 0.056 0.000 1.132 235 D HN 0.010 nan 8.370 nan 0.000 0.493 236 P HA -0.090 nan 4.420 nan 0.000 0.222 236 P C 0.061 177.384 177.300 0.039 0.000 1.147 236 P CA 0.449 63.568 63.100 0.032 0.000 0.790 236 P CB 0.526 32.242 31.700 0.027 0.000 0.780 237 V N 2.358 122.300 119.914 0.048 0.000 2.554 237 V HA 0.139 4.259 4.120 -0.001 0.000 0.258 237 V C -1.477 174.662 176.094 0.076 0.000 0.919 237 V CA -0.918 61.422 62.300 0.066 0.000 0.910 237 V CB 1.461 33.330 31.823 0.075 0.000 1.100 237 V HN -0.012 nan 8.190 nan 0.000 0.491 238 P HA 0.020 nan 4.420 nan 0.000 0.220 238 P C 0.729 178.070 177.300 0.068 0.000 1.148 238 P CA 1.145 64.281 63.100 0.060 0.000 0.803 238 P CB 0.747 32.466 31.700 0.032 0.000 0.782 239 G N -0.952 107.897 108.800 0.082 0.000 2.682 239 G HA2 0.579 4.538 3.960 -0.001 0.000 0.300 239 G HA3 0.579 4.538 3.960 -0.001 0.000 0.300 239 G C -1.908 173.115 174.900 0.205 0.000 1.391 239 G CA -0.628 44.536 45.100 0.108 0.000 0.990 239 G HN 0.221 nan 8.290 nan 0.000 0.501 240 Y N -0.572 119.749 120.300 0.036 0.000 2.644 240 Y HA 0.861 5.411 4.550 -0.001 0.000 0.338 240 Y C -0.456 175.514 175.900 0.116 0.000 1.119 240 Y CA -1.049 57.097 58.100 0.076 0.000 1.060 240 Y CB 1.930 40.463 38.460 0.123 0.000 1.294 240 Y HN 0.845 nan 8.280 nan 0.000 0.472 241 S N 0.567 116.066 115.700 -0.335 0.000 2.643 241 S HA 0.810 5.280 4.470 -0.001 0.000 0.270 241 S C -1.766 172.756 174.600 -0.130 0.000 1.166 241 S CA -0.063 57.937 58.200 -0.332 0.000 0.815 241 S CB 1.294 64.435 63.200 -0.099 0.000 1.139 241 S HN 1.646 nan 8.310 nan 0.000 0.472 242 V N 0.192 120.021 119.914 -0.142 0.000 3.078 242 V HA 0.844 4.964 4.120 -0.001 0.000 0.311 242 V C -2.798 173.196 176.094 -0.166 0.000 1.138 242 V CA -2.200 60.046 62.300 -0.090 0.000 1.007 242 V CB 1.305 33.091 31.823 -0.062 0.000 1.045 242 V HN 0.808 nan 8.190 nan 0.000 0.432 243 P HA 0.492 nan 4.420 nan 0.000 0.268 243 P C -0.548 176.504 177.300 -0.414 0.000 1.205 243 P CA 0.324 63.144 63.100 -0.466 0.000 0.771 243 P CB 1.192 32.234 31.700 -1.096 0.000 0.858 244 A N 2.087 124.715 122.820 -0.319 0.000 2.422 244 A HA 0.702 5.022 4.320 -0.001 0.000 0.302 244 A C -0.882 176.588 177.584 -0.190 0.000 1.041 244 A CA -0.690 51.204 52.037 -0.238 0.000 0.708 244 A CB 1.742 20.642 19.000 -0.167 0.000 1.257 244 A HN 0.576 nan 8.150 nan 0.000 0.414 245 A N 2.156 124.875 122.820 -0.169 0.000 2.287 245 A HA 0.680 5.000 4.320 -0.001 0.000 0.317 245 A C -0.004 177.505 177.584 -0.126 0.000 1.220 245 A CA -0.375 51.604 52.037 -0.097 0.000 0.835 245 A CB 0.279 19.243 19.000 -0.060 0.000 1.180 245 A HN 0.932 nan 8.150 nan 0.000 0.500 246 E N 1.848 121.991 120.200 -0.095 0.000 2.405 246 E HA 0.415 4.765 4.350 -0.001 0.000 0.249 246 E C -0.066 176.472 176.600 -0.104 0.000 1.028 246 E CA -0.871 55.430 56.400 -0.164 0.000 0.897 246 E CB 0.434 30.067 29.700 -0.110 0.000 1.262 246 E HN 0.623 nan 8.360 nan 0.000 0.442 247 H N 0.375 119.440 119.070 -0.009 0.000 2.319 247 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 247 H C 2.333 177.676 175.328 0.024 0.000 1.092 247 H CA 2.232 58.273 56.048 -0.011 0.000 1.302 247 H CB -0.344 29.387 29.762 -0.051 0.000 1.373 247 H HN 0.662 nan 8.280 nan 0.000 0.497 248 S N -0.394 115.399 115.700 0.153 0.000 2.440 248 S HA -0.160 4.310 4.470 -0.001 0.000 0.238 248 S C 2.169 176.849 174.600 0.134 0.000 1.010 248 S CA 1.843 60.110 58.200 0.112 0.000 0.972 248 S CB -0.430 62.815 63.200 0.074 0.000 0.774 248 S HN 0.414 nan 8.310 nan 0.000 0.501 249 T N 0.560 115.206 114.554 0.154 0.000 3.046 249 T HA 0.342 4.692 4.350 -0.001 0.000 0.242 249 T C 1.597 176.510 174.700 0.355 0.000 1.018 249 T CA 0.412 62.646 62.100 0.224 0.000 1.131 249 T CB -0.328 68.657 68.868 0.196 0.000 0.904 249 T HN 0.429 nan 8.240 nan 0.000 0.459 250 I N 2.003 122.740 120.570 0.279 0.000 2.252 250 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 250 I C 2.749 179.118 176.117 0.421 0.000 1.102 250 I CA 1.691 63.180 61.300 0.314 0.000 1.385 250 I CB -0.474 37.672 38.000 0.244 0.000 1.064 250 I HN 0.397 nan 8.210 nan 0.000 0.414 251 T N -0.851 113.890 114.554 0.312 0.000 3.007 251 T HA 0.003 4.352 4.350 -0.001 0.000 0.270 251 T C 1.854 176.764 174.700 0.350 0.000 1.107 251 T CA 0.784 63.076 62.100 0.319 0.000 1.118 251 T CB -0.293 68.631 68.868 0.094 0.000 0.889 251 T HN 0.330 nan 8.240 nan 0.000 0.506 252 A N 0.463 123.479 122.820 0.327 0.000 2.067 252 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 252 A C 1.791 179.479 177.584 0.174 0.000 1.158 252 A CA 0.728 52.883 52.037 0.196 0.000 0.661 252 A CB -1.062 18.005 19.000 0.111 0.000 0.801 252 A HN 0.741 nan 8.150 nan 0.000 0.452 253 W N -0.625 120.746 121.300 0.120 0.000 2.678 253 W HA 0.386 5.045 4.660 -0.001 0.000 0.256 253 W C 1.299 177.887 176.519 0.116 0.000 1.280 253 W CA 1.051 58.447 57.345 0.086 0.000 1.345 253 W CB -0.372 29.146 29.460 0.097 0.000 1.118 253 W HN 0.621 nan 8.180 nan 0.000 0.629 254 G N 0.705 109.716 108.800 0.351 0.000 2.719 254 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.686 254 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.686 254 G C 0.736 175.577 174.900 -0.097 0.000 1.201 254 G CA -0.274 44.940 45.100 0.189 0.000 0.768 254 G HN 0.286 nan 8.290 nan 0.000 0.629 255 K N -0.290 119.799 120.400 -0.517 0.000 2.103 255 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 255 K C 1.175 177.388 176.600 -0.645 0.000 1.048 255 K CA 2.023 57.553 56.287 -1.262 0.000 0.930 255 K CB 0.007 31.930 32.500 -0.961 0.000 0.716 255 K HN 0.385 nan 8.250 nan 0.000 0.444 256 D N 0.366 120.525 120.400 -0.401 0.000 2.363 256 D HA -0.063 4.577 4.640 -0.001 0.000 0.226 256 D C 0.577 176.546 176.300 -0.552 0.000 1.020 256 D CA 0.696 54.437 54.000 -0.432 0.000 0.892 256 D CB 0.120 40.669 40.800 -0.419 0.000 0.900 256 D HN 0.451 nan 8.370 nan 0.000 0.531 257 H N -0.371 118.616 119.070 -0.138 0.000 2.767 257 H HA 0.117 4.673 4.556 -0.001 0.000 0.260 257 H C 1.344 176.584 175.328 -0.145 0.000 1.172 257 H CA -0.147 55.872 56.048 -0.048 0.000 1.048 257 H CB 0.769 30.619 29.762 0.148 0.000 1.697 257 H HN 0.244 nan 8.280 nan 0.000 0.606 258 E N 1.855 121.916 120.200 -0.232 0.000 2.118 258 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 258 E C 1.351 177.510 176.600 -0.736 0.000 0.992 258 E CA 1.032 57.163 56.400 -0.447 0.000 0.804 258 E CB 0.352 29.734 29.700 -0.530 0.000 0.741 258 E HN 0.388 nan 8.360 nan 0.000 0.458 259 K N 0.343 120.419 120.400 -0.541 0.000 2.097 259 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 259 K C 1.716 178.171 176.600 -0.242 0.000 1.050 259 K CA 1.346 57.368 56.287 -0.443 0.000 0.938 259 K CB -0.005 32.338 32.500 -0.262 0.000 0.718 259 K HN 0.190 nan 8.250 nan 0.000 0.442 260 D N 1.084 121.385 120.400 -0.166 0.000 2.149 260 D HA -0.075 4.565 4.640 -0.001 0.000 0.201 260 D C 1.982 178.008 176.300 -0.457 0.000 0.972 260 D CA 1.029 54.960 54.000 -0.115 0.000 0.835 260 D CB -0.066 40.803 40.800 0.115 0.000 0.966 260 D HN 0.173 nan 8.370 nan 0.000 0.476 261 A N 1.250 123.595 122.820 -0.792 0.000 1.865 261 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 261 A C 2.018 179.392 177.584 -0.351 0.000 1.191 261 A CA 1.107 52.352 52.037 -1.320 0.000 0.623 261 A CB -0.931 17.442 19.000 -1.045 0.000 0.826 261 A HN 0.053 nan 8.150 nan 0.000 0.444 262 F N -0.065 119.634 119.950 -0.419 0.000 2.069 262 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 262 F C 2.377 178.121 175.800 -0.094 0.000 1.113 262 F CA 1.364 59.201 58.000 -0.271 0.000 1.214 262 F CB -1.190 37.446 39.000 -0.608 0.000 0.978 262 F HN 0.478 nan 8.300 nan 0.000 0.474 263 E N -0.918 119.342 120.200 0.100 0.000 2.058 263 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 263 E C 2.254 178.919 176.600 0.107 0.000 0.997 263 E CA 1.621 58.083 56.400 0.102 0.000 0.801 263 E CB -0.271 29.474 29.700 0.073 0.000 0.746 263 E HN 0.451 nan 8.360 nan 0.000 0.450 264 H N 0.375 119.422 119.070 -0.039 0.000 2.267 264 H HA -0.125 4.431 4.556 -0.001 0.000 0.297 264 H C 1.992 177.357 175.328 0.063 0.000 1.080 264 H CA 2.381 58.436 56.048 0.013 0.000 1.278 264 H CB -0.349 29.409 29.762 -0.007 0.000 1.365 264 H HN 0.203 nan 8.280 nan 0.000 0.489 265 I N -0.552 120.049 120.570 0.052 0.000 2.127 265 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 265 I C 2.410 178.643 176.117 0.194 0.000 1.075 265 I CA 1.413 62.802 61.300 0.148 0.000 1.334 265 I CB -0.343 37.764 38.000 0.179 0.000 1.040 265 I HN 0.167 nan 8.210 nan 0.000 0.405 266 V N 0.351 120.356 119.914 0.151 0.000 2.407 266 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 266 V C 2.435 178.563 176.094 0.057 0.000 1.055 266 V CA 2.400 64.777 62.300 0.129 0.000 1.049 266 V CB -0.976 30.940 31.823 0.154 0.000 0.662 266 V HN 0.493 nan 8.190 nan 0.000 0.455 267 T N -1.145 113.410 114.554 0.003 0.000 2.812 267 T HA -0.160 4.189 4.350 -0.001 0.000 0.264 267 T C 1.997 176.610 174.700 -0.146 0.000 1.042 267 T CA 1.016 63.087 62.100 -0.048 0.000 1.140 267 T CB -0.212 68.640 68.868 -0.027 0.000 0.870 267 T HN 0.369 nan 8.240 nan 0.000 0.445 268 Q N 0.523 120.143 119.800 -0.300 0.000 2.045 268 Q HA -0.037 4.302 4.340 -0.001 0.000 0.206 268 Q C 0.220 175.835 176.000 -0.642 0.000 0.991 268 Q CA 1.255 56.692 55.803 -0.610 0.000 0.851 268 Q CB -0.390 27.734 28.738 -1.023 0.000 0.911 268 Q HN 0.560 nan 8.270 nan 0.000 0.418 269 F N 0.402 120.312 119.950 -0.066 0.000 2.307 269 F HA 0.236 4.763 4.527 -0.001 0.000 0.369 269 F C 0.908 176.683 175.800 -0.042 0.000 1.076 269 F CA -0.435 57.538 58.000 -0.043 0.000 1.149 269 F CB 0.827 39.804 39.000 -0.040 0.000 1.410 269 F HN -0.082 nan 8.300 nan 0.000 0.481 270 S N -1.158 114.584 115.700 0.070 0.000 2.520 270 S HA -0.031 4.439 4.470 -0.001 0.000 0.219 270 S C 1.599 176.217 174.600 0.030 0.000 1.028 270 S CA 0.447 58.669 58.200 0.037 0.000 0.921 270 S CB -0.154 63.047 63.200 0.002 0.000 0.844 270 S HN 0.433 nan 8.310 nan 0.000 0.495 271 S N 0.648 116.371 115.700 0.038 0.000 2.528 271 S HA 0.348 4.818 4.470 -0.001 0.000 0.219 271 S C 0.428 175.049 174.600 0.036 0.000 0.985 271 S CA -0.221 57.997 58.200 0.029 0.000 0.914 271 S CB -0.170 63.044 63.200 0.024 0.000 0.776 271 S HN 0.301 nan 8.310 nan 0.000 0.526 272 V N 3.021 122.972 119.914 0.062 0.000 3.001 272 V HA 0.539 4.659 4.120 -0.001 0.000 0.314 272 V C -2.512 173.601 176.094 0.032 0.000 1.099 272 V CA -2.435 59.898 62.300 0.054 0.000 0.989 272 V CB 2.129 34.006 31.823 0.090 0.000 1.040 272 V HN 0.103 nan 8.190 nan 0.000 0.434 273 P HA 0.200 nan 4.420 nan 0.000 0.272 273 P C -1.027 176.229 177.300 -0.074 0.000 1.223 273 P CA 0.137 63.213 63.100 -0.040 0.000 0.784 273 P CB 1.640 33.314 31.700 -0.043 0.000 0.923 274 V N 1.406 121.251 119.914 -0.116 0.000 2.638 274 V HA 0.393 4.513 4.120 -0.001 0.000 0.306 274 V C -0.492 175.480 176.094 -0.204 0.000 1.052 274 V CA -0.572 61.620 62.300 -0.180 0.000 0.885 274 V CB 1.986 33.731 31.823 -0.131 0.000 0.999 274 V HN 0.667 nan 8.190 nan 0.000 0.424 275 S N 5.158 120.724 115.700 -0.223 0.000 2.480 275 S HA 0.792 5.262 4.470 -0.001 0.000 0.286 275 S C -0.961 173.512 174.600 -0.212 0.000 1.180 275 S CA -0.404 57.668 58.200 -0.214 0.000 1.075 275 S CB 1.100 64.181 63.200 -0.198 0.000 0.996 275 S HN 0.828 nan 8.310 nan 0.000 0.487 276 V N 5.717 125.507 119.914 -0.207 0.000 2.569 276 V HA 0.352 4.472 4.120 -0.001 0.000 0.301 276 V C -0.127 175.863 176.094 -0.174 0.000 1.044 276 V CA -0.913 61.271 62.300 -0.194 0.000 0.874 276 V CB 1.774 33.485 31.823 -0.187 0.000 1.002 276 V HN 0.777 nan 8.190 nan 0.000 0.424 277 V N 3.910 123.709 119.914 -0.191 0.000 2.872 277 V HA 0.101 4.221 4.120 -0.001 0.000 0.307 277 V C 1.103 177.182 176.094 -0.026 0.000 1.072 277 V CA 0.757 62.946 62.300 -0.185 0.000 1.148 277 V CB 1.462 33.039 31.823 -0.410 0.000 0.954 277 V HN 1.054 nan 8.190 nan 0.000 0.490 278 S N 0.785 116.532 115.700 0.078 0.000 2.780 278 S HA 0.096 4.565 4.470 -0.001 0.000 0.248 278 S C 0.666 175.416 174.600 0.250 0.000 1.036 278 S CA -0.136 58.218 58.200 0.257 0.000 1.061 278 S CB 0.048 63.430 63.200 0.304 0.000 1.037 278 S HN 0.992 nan 8.310 nan 0.000 0.584 279 D N 0.619 121.142 120.400 0.205 0.000 2.501 279 D HA 0.247 4.887 4.640 -0.001 0.000 0.226 279 D C 0.807 177.221 176.300 0.189 0.000 1.198 279 D CA -0.019 54.101 54.000 0.199 0.000 0.830 279 D CB 0.098 41.002 40.800 0.172 0.000 1.014 279 D HN 0.012 nan 8.370 nan 0.000 0.496 280 S N 0.139 115.955 115.700 0.193 0.000 2.351 280 S HA -0.125 4.344 4.470 -0.001 0.000 0.220 280 S C 0.795 175.167 174.600 -0.380 0.000 1.035 280 S CA 1.361 59.532 58.200 -0.048 0.000 1.031 280 S CB -0.125 63.036 63.200 -0.065 0.000 0.928 280 S HN 0.459 nan 8.310 nan 0.000 0.433 281 Y N 0.161 120.503 120.300 0.071 0.000 3.224 281 Y HA 0.333 4.882 4.550 -0.001 0.000 0.184 281 Y C 0.021 175.929 175.900 0.013 0.000 0.891 281 Y CA -0.792 57.319 58.100 0.018 0.000 1.736 281 Y CB -0.199 38.252 38.460 -0.014 0.000 1.411 281 Y HN 0.003 nan 8.280 nan 0.000 0.402 282 D N 1.754 122.286 120.400 0.221 0.000 2.295 282 D HA 0.272 4.911 4.640 -0.001 0.000 0.248 282 D C 0.709 177.103 176.300 0.157 0.000 1.154 282 D CA 0.190 54.264 54.000 0.123 0.000 0.857 282 D CB 2.183 43.020 40.800 0.062 0.000 1.117 282 D HN 0.290 nan 8.370 nan 0.000 0.468 283 I N 0.665 121.336 120.570 0.169 0.000 2.731 283 I HA -0.125 4.045 4.170 -0.001 0.000 0.260 283 I C 1.678 178.028 176.117 0.389 0.000 1.138 283 I CA 0.260 61.711 61.300 0.252 0.000 1.461 283 I CB 0.082 38.219 38.000 0.228 0.000 1.128 283 I HN 0.407 nan 8.210 nan 0.000 0.438 284 Y N 0.266 120.618 120.300 0.087 0.000 2.301 284 Y HA -0.073 4.477 4.550 -0.001 0.000 0.295 284 Y C 2.609 178.562 175.900 0.089 0.000 1.119 284 Y CA 0.260 58.414 58.100 0.090 0.000 1.162 284 Y CB -0.035 38.467 38.460 0.068 0.000 1.046 284 Y HN 0.154 nan 8.280 nan 0.000 0.538 285 N N 1.136 119.972 118.700 0.227 0.000 2.166 285 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 285 N C 1.800 177.351 175.510 0.068 0.000 1.019 285 N CA 1.222 54.339 53.050 0.111 0.000 0.856 285 N CB -0.063 38.449 38.487 0.042 0.000 0.993 285 N HN 0.356 nan 8.380 nan 0.000 0.426 286 A N 0.329 123.197 122.820 0.081 0.000 1.902 286 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 286 A C 2.780 180.456 177.584 0.153 0.000 1.181 286 A CA 1.430 53.478 52.037 0.018 0.000 0.623 286 A CB -0.898 18.195 19.000 0.155 0.000 0.818 286 A HN 0.541 nan 8.150 nan 0.000 0.443 287 C N -1.068 118.435 119.300 0.338 0.000 2.486 287 C HA 0.039 4.499 4.460 -0.001 0.000 0.279 287 C C 2.693 177.918 174.990 0.391 0.000 1.302 287 C CA 0.768 60.084 59.018 0.496 0.000 1.720 287 C CB -0.832 27.106 27.740 0.329 0.000 2.030 287 C HN 0.582 nan 8.230 nan 0.000 0.490 288 E N 1.430 121.772 120.200 0.235 0.000 2.033 288 E HA -0.100 4.250 4.350 -0.001 0.000 0.189 288 E C 2.030 178.716 176.600 0.143 0.000 0.979 288 E CA 1.276 57.778 56.400 0.169 0.000 0.802 288 E CB -0.123 29.645 29.700 0.113 0.000 0.763 288 E HN 0.534 nan 8.360 nan 0.000 0.449 289 K N 0.398 120.864 120.400 0.110 0.000 2.108 289 K HA 0.165 4.484 4.320 -0.001 0.000 0.204 289 K C 2.252 178.888 176.600 0.060 0.000 1.036 289 K CA 0.386 56.711 56.287 0.063 0.000 0.965 289 K CB -0.383 32.128 32.500 0.018 0.000 0.804 289 K HN 0.011 nan 8.250 nan 0.000 0.454 290 I N -0.711 119.858 120.570 -0.002 0.000 2.072 290 I HA -0.252 3.918 4.170 -0.001 0.000 0.235 290 I C 2.033 178.229 176.117 0.131 0.000 1.058 290 I CA 1.594 62.846 61.300 -0.080 0.000 1.320 290 I CB -0.426 37.340 38.000 -0.389 0.000 1.047 290 I HN 0.225 nan 8.210 nan 0.000 0.397 291 W N 1.010 122.461 121.300 0.252 0.000 2.363 291 W HA -0.079 4.581 4.660 -0.001 0.000 0.296 291 W C 2.268 178.975 176.519 0.314 0.000 1.212 291 W CA 0.431 57.952 57.345 0.292 0.000 1.260 291 W CB -0.533 29.103 29.460 0.293 0.000 1.131 291 W HN 0.166 nan 8.180 nan 0.000 0.530 292 G N 0.441 109.510 108.800 0.447 0.000 3.197 292 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.167 292 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.167 292 G C 0.753 175.725 174.900 0.119 0.000 1.914 292 G CA 0.316 45.533 45.100 0.195 0.000 0.956 292 G HN 0.177 nan 8.290 nan 0.000 0.480 293 E N 0.459 120.699 120.200 0.067 0.000 2.236 293 E HA -0.205 4.144 4.350 -0.001 0.000 0.205 293 E C 1.909 178.560 176.600 0.085 0.000 1.028 293 E CA 1.723 58.153 56.400 0.051 0.000 0.827 293 E CB -0.070 29.649 29.700 0.030 0.000 0.735 293 E HN 0.395 nan 8.360 nan 0.000 0.470 294 D N -0.789 119.681 120.400 0.116 0.000 2.259 294 D HA 0.011 4.650 4.640 -0.001 0.000 0.216 294 D C 0.930 177.391 176.300 0.268 0.000 0.961 294 D CA 0.645 54.727 54.000 0.137 0.000 0.878 294 D CB 0.299 41.139 40.800 0.066 0.000 1.009 294 D HN 0.013 nan 8.370 nan 0.000 0.490 295 L N 0.224 121.603 121.223 0.261 0.000 3.069 295 L HA 0.291 4.631 4.340 -0.001 0.000 0.271 295 L C 1.695 178.647 176.870 0.137 0.000 1.201 295 L CA -0.047 54.904 54.840 0.185 0.000 1.015 295 L CB 0.276 42.468 42.059 0.221 0.000 1.371 295 L HN -0.154 nan 8.230 nan 0.000 0.574 296 R N 0.501 121.150 120.500 0.249 0.000 2.103 296 R HA -0.195 4.145 4.340 -0.001 0.000 0.242 296 R C 2.066 178.418 176.300 0.088 0.000 1.142 296 R CA 1.880 58.090 56.100 0.184 0.000 0.960 296 R CB -0.500 29.832 30.300 0.054 0.000 0.858 296 R HN 0.641 nan 8.270 nan 0.000 0.439 297 H N -0.178 118.915 119.070 0.039 0.000 2.489 297 H HA -0.074 4.482 4.556 -0.001 0.000 0.295 297 H C 1.700 177.028 175.328 0.000 0.000 1.082 297 H CA 0.943 56.993 56.048 0.004 0.000 1.295 297 H CB -0.472 29.296 29.762 0.011 0.000 1.380 297 H HN 0.222 nan 8.280 nan 0.000 0.548 298 L N 0.141 121.077 121.223 -0.479 0.000 2.592 298 L HA 0.183 4.523 4.340 -0.001 0.000 0.227 298 L C 1.921 178.702 176.870 -0.148 0.000 1.127 298 L CA 0.038 54.699 54.840 -0.298 0.000 0.884 298 L CB 0.168 42.032 42.059 -0.323 0.000 1.065 298 L HN 0.168 nan 8.230 nan 0.000 0.457 299 I N -1.824 118.666 120.570 -0.133 0.000 3.136 299 I HA -0.051 4.119 4.170 -0.001 0.000 0.262 299 I C 2.124 177.932 176.117 -0.515 0.000 1.132 299 I CA 0.288 61.491 61.300 -0.163 0.000 1.450 299 I CB 0.006 38.016 38.000 0.017 0.000 1.315 299 I HN -0.147 nan 8.210 nan 0.000 0.460 300 V N 1.640 121.161 119.914 -0.654 0.000 2.828 300 V HA -0.201 3.918 4.120 -0.001 0.000 0.260 300 V C 2.323 178.012 176.094 -0.674 0.000 1.101 300 V CA 2.125 63.684 62.300 -1.234 0.000 1.123 300 V CB -1.000 30.546 31.823 -0.462 0.000 0.704 300 V HN 0.561 nan 8.190 nan 0.000 0.493 301 S N -0.863 114.627 115.700 -0.349 0.000 2.548 301 S HA 0.136 4.605 4.470 -0.001 0.000 0.215 301 S C 0.855 175.389 174.600 -0.110 0.000 0.976 301 S CA -0.297 57.806 58.200 -0.162 0.000 0.908 301 S CB -0.106 63.041 63.200 -0.089 0.000 0.781 301 S HN 0.586 nan 8.310 nan 0.000 0.519 302 R N 2.921 123.339 120.500 -0.136 0.000 2.438 302 R HA 0.351 4.691 4.340 -0.001 0.000 0.287 302 R C 0.517 176.837 176.300 0.033 0.000 1.077 302 R CA 0.058 56.136 56.100 -0.036 0.000 1.034 302 R CB 0.674 30.958 30.300 -0.026 0.000 0.993 302 R HN 0.492 nan 8.270 nan 0.000 0.459 303 S N 1.179 116.895 115.700 0.026 0.000 2.589 303 S HA -0.012 4.457 4.470 -0.001 0.000 0.265 303 S C 1.025 175.650 174.600 0.042 0.000 1.342 303 S CA -0.519 57.703 58.200 0.037 0.000 1.005 303 S CB 1.228 64.437 63.200 0.014 0.000 0.909 303 S HN 0.575 nan 8.310 nan 0.000 0.555 304 T N 1.198 115.771 114.554 0.032 0.000 3.007 304 T HA -0.014 4.336 4.350 -0.001 0.000 0.270 304 T C 1.092 175.773 174.700 -0.032 0.000 1.107 304 T CA 1.506 63.608 62.100 0.003 0.000 1.118 304 T CB -0.365 68.499 68.868 -0.006 0.000 0.889 304 T HN 0.681 nan 8.240 nan 0.000 0.506 305 E N 0.843 121.025 120.200 -0.030 0.000 2.442 305 E HA 0.300 4.650 4.350 -0.001 0.000 0.195 305 E C 0.951 177.524 176.600 -0.046 0.000 1.030 305 E CA 0.104 56.472 56.400 -0.053 0.000 0.869 305 E CB 0.280 29.954 29.700 -0.044 0.000 0.857 305 E HN 0.388 nan 8.360 nan 0.000 0.505 306 A N 1.411 124.216 122.820 -0.026 0.000 3.355 306 A HA 0.314 4.633 4.320 -0.001 0.000 0.290 306 A C -2.618 174.949 177.584 -0.028 0.000 0.973 306 A CA -1.243 50.781 52.037 -0.021 0.000 0.933 306 A CB 0.121 19.120 19.000 -0.001 0.000 1.138 306 A HN -0.077 nan 8.150 nan 0.000 0.490 307 P HA 0.254 nan 4.420 nan 0.000 0.274 307 P C -0.284 176.938 177.300 -0.129 0.000 1.246 307 P CA -0.291 62.768 63.100 -0.067 0.000 0.795 307 P CB 1.159 32.801 31.700 -0.097 0.000 1.006 308 L N 2.644 123.753 121.223 -0.191 0.000 2.313 308 L HA 0.262 4.602 4.340 -0.001 0.000 0.282 308 L C -0.375 176.283 176.870 -0.354 0.000 1.092 308 L CA -0.103 54.542 54.840 -0.324 0.000 0.831 308 L CB -0.540 41.207 42.059 -0.521 0.000 1.159 308 L HN 0.145 nan 8.230 nan 0.000 0.442 309 I N 7.304 127.688 120.570 -0.311 0.000 2.307 309 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 309 I C 0.104 176.038 176.117 -0.305 0.000 1.021 309 I CA -0.284 60.848 61.300 -0.280 0.000 1.224 309 I CB 0.806 38.680 38.000 -0.210 0.000 1.376 309 I HN 0.552 nan 8.210 nan 0.000 0.470 310 I N 6.355 126.733 120.570 -0.321 0.000 2.315 310 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 310 I C 0.673 176.674 176.117 -0.193 0.000 1.006 310 I CA -0.523 60.621 61.300 -0.260 0.000 1.265 310 I CB 0.955 38.788 38.000 -0.278 0.000 1.387 310 I HN 0.466 nan 8.210 nan 0.000 0.475 311 R N 8.896 129.304 120.500 -0.153 0.000 2.229 311 R HA 0.409 4.748 4.340 -0.001 0.000 0.332 311 R C -2.378 173.871 176.300 -0.085 0.000 0.989 311 R CA -1.624 54.391 56.100 -0.143 0.000 0.842 311 R CB 1.145 31.341 30.300 -0.173 0.000 1.119 311 R HN 0.310 nan 8.270 nan 0.000 0.456 312 P HA -0.040 nan 4.420 nan 0.000 0.271 312 P C -0.816 176.490 177.300 0.010 0.000 1.244 312 P CA -0.139 62.946 63.100 -0.025 0.000 0.793 312 P CB 0.641 32.312 31.700 -0.048 0.000 0.984 313 D N -0.133 120.294 120.400 0.045 0.000 2.372 313 D HA 0.038 4.677 4.640 -0.001 0.000 0.243 313 D C 0.347 176.672 176.300 0.041 0.000 1.297 313 D CA -0.172 53.866 54.000 0.064 0.000 0.958 313 D CB -0.032 40.812 40.800 0.074 0.000 1.114 313 D HN 0.442 nan 8.370 nan 0.000 0.496 314 S N -2.009 113.714 115.700 0.039 0.000 2.681 314 S HA 0.655 5.125 4.470 -0.001 0.000 0.270 314 S C 0.740 175.351 174.600 0.018 0.000 1.209 314 S CA 0.055 58.268 58.200 0.023 0.000 0.988 314 S CB 1.039 64.246 63.200 0.012 0.000 1.006 314 S HN 1.235 nan 8.310 nan 0.000 0.558 315 G N 0.797 109.605 108.800 0.014 0.000 2.342 315 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.220 315 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.220 315 G C -0.759 174.152 174.900 0.018 0.000 1.243 315 G CA -0.466 44.643 45.100 0.015 0.000 1.083 315 G HN 0.976 nan 8.290 nan 0.000 0.500 316 N N 2.297 121.009 118.700 0.020 0.000 2.440 316 N HA 0.136 4.875 4.740 -0.001 0.000 0.265 316 N C -0.353 175.172 175.510 0.025 0.000 1.239 316 N CA -0.386 52.678 53.050 0.022 0.000 0.909 316 N CB 1.509 40.010 38.487 0.024 0.000 1.066 316 N HN 0.242 nan 8.380 nan 0.000 0.474 317 P HA -0.189 nan 4.420 nan 0.000 0.215 317 P C 1.590 178.915 177.300 0.042 0.000 1.153 317 P CA 0.785 63.908 63.100 0.038 0.000 0.853 317 P CB 0.351 32.079 31.700 0.047 0.000 0.788 318 L N 0.793 122.038 121.223 0.037 0.000 2.023 318 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 318 L C 1.853 178.743 176.870 0.033 0.000 1.073 318 L CA 2.117 56.980 54.840 0.039 0.000 0.745 318 L CB -1.632 40.447 42.059 0.033 0.000 0.900 318 L HN -0.220 nan 8.230 nan 0.000 0.435 319 D N -0.744 119.677 120.400 0.035 0.000 2.133 319 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 319 D C 2.014 178.333 176.300 0.031 0.000 0.997 319 D CA 2.028 56.051 54.000 0.039 0.000 0.840 319 D CB -0.461 40.364 40.800 0.041 0.000 0.947 319 D HN 0.395 nan 8.370 nan 0.000 0.452 320 T N 0.770 115.339 114.554 0.025 0.000 2.746 320 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 320 T C 2.296 176.984 174.700 -0.020 0.000 1.039 320 T CA 0.740 62.850 62.100 0.016 0.000 1.142 320 T CB -0.313 68.566 68.868 0.017 0.000 0.866 320 T HN -0.017 nan 8.240 nan 0.000 0.444 321 V N 1.561 121.454 119.914 -0.035 0.000 2.295 321 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 321 V C 2.498 178.497 176.094 -0.159 0.000 1.049 321 V CA 1.479 63.720 62.300 -0.099 0.000 1.024 321 V CB -0.680 31.104 31.823 -0.066 0.000 0.648 321 V HN 0.441 nan 8.190 nan 0.000 0.447 322 L N -0.535 120.637 121.223 -0.085 0.000 2.046 322 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 322 L C 2.602 179.440 176.870 -0.054 0.000 1.077 322 L CA 1.739 56.537 54.840 -0.071 0.000 0.747 322 L CB -0.652 41.440 42.059 0.056 0.000 0.896 322 L HN 0.303 nan 8.230 nan 0.000 0.432 323 K N -0.346 120.047 120.400 -0.011 0.000 2.057 323 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 323 K C 2.030 178.606 176.600 -0.040 0.000 1.049 323 K CA 1.149 57.447 56.287 0.017 0.000 0.931 323 K CB -0.212 32.333 32.500 0.075 0.000 0.714 323 K HN 0.111 nan 8.250 nan 0.000 0.440 324 V N 2.026 121.893 119.914 -0.079 0.000 2.307 324 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 324 V C 2.245 178.221 176.094 -0.196 0.000 1.045 324 V CA 1.538 63.773 62.300 -0.109 0.000 1.024 324 V CB -0.498 31.256 31.823 -0.114 0.000 0.651 324 V HN 0.268 nan 8.190 nan 0.000 0.449 325 L N -0.196 120.811 121.223 -0.360 0.000 2.079 325 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 325 L C 2.438 179.140 176.870 -0.280 0.000 1.081 325 L CA 1.619 56.078 54.840 -0.635 0.000 0.752 325 L CB -0.792 40.369 42.059 -1.498 0.000 0.896 325 L HN 0.385 nan 8.230 nan 0.000 0.433 326 D N 0.211 120.581 120.400 -0.050 0.000 2.084 326 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 326 D C 2.297 178.640 176.300 0.073 0.000 0.990 326 D CA 1.178 55.277 54.000 0.164 0.000 0.826 326 D CB 0.032 40.916 40.800 0.140 0.000 0.971 326 D HN 0.163 nan 8.370 nan 0.000 0.453 327 I N 1.239 121.785 120.570 -0.040 0.000 2.118 327 I HA -0.250 3.919 4.170 -0.001 0.000 0.241 327 I C 2.705 178.846 176.117 0.040 0.000 1.070 327 I CA 0.958 62.208 61.300 -0.084 0.000 1.327 327 I CB -1.164 36.717 38.000 -0.199 0.000 1.034 327 I HN 0.055 nan 8.210 nan 0.000 0.405 328 L N 0.448 121.698 121.223 0.045 0.000 2.017 328 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 328 L C 2.594 179.604 176.870 0.233 0.000 1.073 328 L CA 1.585 56.505 54.840 0.134 0.000 0.745 328 L CB -1.271 40.751 42.059 -0.061 0.000 0.894 328 L HN 0.311 nan 8.230 nan 0.000 0.432 329 G N -0.265 108.657 108.800 0.204 0.000 2.564 329 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 329 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 329 G C 1.638 176.673 174.900 0.226 0.000 1.120 329 G CA 0.688 45.973 45.100 0.309 0.000 0.752 329 G HN 0.387 nan 8.290 nan 0.000 0.558 330 K N -0.876 119.632 120.400 0.180 0.000 2.313 330 K HA 0.151 4.470 4.320 -0.001 0.000 0.197 330 K C 2.001 178.660 176.600 0.099 0.000 1.061 330 K CA 0.331 56.688 56.287 0.118 0.000 0.980 330 K CB 0.237 32.784 32.500 0.078 0.000 0.888 330 K HN 0.020 nan 8.250 nan 0.000 0.502 331 K N 0.056 120.544 120.400 0.147 0.000 2.379 331 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 331 K C -0.556 175.925 176.600 -0.199 0.000 1.031 331 K CA 0.383 56.678 56.287 0.014 0.000 1.037 331 K CB 0.368 32.915 32.500 0.077 0.000 0.824 331 K HN -0.142 nan 8.250 nan 0.000 0.516 332 F N 0.790 120.791 119.950 0.085 0.000 2.577 332 F HA 0.382 4.909 4.527 -0.001 0.000 0.318 332 F C -2.155 173.691 175.800 0.078 0.000 1.065 332 F CA -2.795 55.263 58.000 0.097 0.000 0.929 332 F CB 1.599 40.655 39.000 0.093 0.000 1.237 332 F HN -0.171 nan 8.300 nan 0.000 0.468 333 P HA 0.120 nan 4.420 nan 0.000 0.269 333 P C -0.823 176.550 177.300 0.122 0.000 1.252 333 P CA 0.190 63.377 63.100 0.145 0.000 0.780 333 P CB 0.847 32.624 31.700 0.129 0.000 0.829 334 V N 4.068 124.045 119.914 0.106 0.000 2.439 334 V HA 0.279 4.399 4.120 -0.001 0.000 0.282 334 V C 1.108 177.225 176.094 0.039 0.000 1.039 334 V CA -0.079 62.275 62.300 0.090 0.000 0.913 334 V CB 1.371 33.260 31.823 0.110 0.000 0.983 334 V HN 0.710 nan 8.190 nan 0.000 0.460 335 S N 3.134 118.852 115.700 0.030 0.000 2.748 335 S HA 0.681 5.150 4.470 -0.001 0.000 0.299 335 S C -0.477 174.122 174.600 -0.002 0.000 1.119 335 S CA -0.744 57.463 58.200 0.011 0.000 0.997 335 S CB 1.900 65.109 63.200 0.014 0.000 1.223 335 S HN 0.749 nan 8.310 nan 0.000 0.541 336 E N 1.099 121.298 120.200 -0.003 0.000 2.316 336 E HA 0.275 4.624 4.350 -0.001 0.000 0.254 336 E C -0.917 175.693 176.600 0.017 0.000 0.902 336 E CA -0.646 55.750 56.400 -0.008 0.000 0.801 336 E CB 0.688 30.365 29.700 -0.038 0.000 1.270 336 E HN 0.722 nan 8.360 nan 0.000 0.414 337 N N 1.496 120.226 118.700 0.050 0.000 2.235 337 N HA -0.115 4.625 4.740 -0.001 0.000 0.231 337 N C 1.026 176.568 175.510 0.054 0.000 1.330 337 N CA 0.528 53.612 53.050 0.057 0.000 0.898 337 N CB 0.356 38.892 38.487 0.082 0.000 1.151 337 N HN 0.335 nan 8.380 nan 0.000 0.472 338 S N -1.626 114.103 115.700 0.049 0.000 2.440 338 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 338 S C 1.071 175.706 174.600 0.058 0.000 1.010 338 S CA 0.696 58.920 58.200 0.041 0.000 0.972 338 S CB -0.316 62.904 63.200 0.033 0.000 0.774 338 S HN 0.528 nan 8.310 nan 0.000 0.501 339 K N 0.730 121.194 120.400 0.107 0.000 2.404 339 K HA 0.264 4.584 4.320 -0.001 0.000 0.194 339 K C 1.319 178.009 176.600 0.150 0.000 1.023 339 K CA 0.607 56.994 56.287 0.167 0.000 1.094 339 K CB -0.162 32.490 32.500 0.253 0.000 0.841 339 K HN 0.596 nan 8.250 nan 0.000 0.523 340 G N 1.343 110.184 108.800 0.068 0.000 2.137 340 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.237 340 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.237 340 G C -0.509 174.268 174.900 -0.204 0.000 1.002 340 G CA -0.106 44.945 45.100 -0.082 0.000 0.702 340 G HN 0.230 nan 8.290 nan 0.000 0.515 341 Y N 0.367 120.649 120.300 -0.029 0.000 2.420 341 Y HA 0.556 5.105 4.550 -0.001 0.000 0.334 341 Y C 1.085 176.951 175.900 -0.057 0.000 1.094 341 Y CA -0.880 57.195 58.100 -0.041 0.000 1.126 341 Y CB 1.105 39.575 38.460 0.017 0.000 1.217 341 Y HN 0.073 nan 8.280 nan 0.000 0.462 342 K N 3.165 123.560 120.400 -0.007 0.000 2.489 342 K HA 0.256 4.576 4.320 -0.001 0.000 0.278 342 K C -1.005 175.682 176.600 0.144 0.000 1.000 342 K CA 0.166 56.395 56.287 -0.096 0.000 1.012 342 K CB 0.468 32.595 32.500 -0.623 0.000 0.903 342 K HN 0.511 nan 8.250 nan 0.000 0.485 343 L N 4.402 125.703 121.223 0.131 0.000 2.438 343 L HA 0.361 4.700 4.340 -0.001 0.000 0.270 343 L C -0.895 176.044 176.870 0.115 0.000 0.972 343 L CA -0.849 54.077 54.840 0.143 0.000 0.831 343 L CB 1.277 43.381 42.059 0.075 0.000 1.273 343 L HN 0.559 nan 8.230 nan 0.000 0.405 344 L N 5.116 126.394 121.223 0.092 0.000 2.466 344 L HA 0.395 4.734 4.340 -0.001 0.000 0.257 344 L C -1.861 174.928 176.870 -0.137 0.000 1.189 344 L CA -1.662 53.173 54.840 -0.008 0.000 0.813 344 L CB 0.346 42.347 42.059 -0.097 0.000 1.118 344 L HN 0.439 nan 8.230 nan 0.000 0.471 345 P HA 0.040 nan 4.420 nan 0.000 0.269 345 P C -2.203 174.761 177.300 -0.559 0.000 1.215 345 P CA -1.313 61.498 63.100 -0.481 0.000 0.780 345 P CB 0.020 31.212 31.700 -0.846 0.000 0.898 346 P HA -0.156 nan 4.420 nan 0.000 0.222 346 P C 0.732 177.911 177.300 -0.203 0.000 1.142 346 P CA 1.639 64.602 63.100 -0.227 0.000 0.788 346 P CB -0.479 31.165 31.700 -0.093 0.000 0.767 347 Y N -1.942 118.312 120.300 -0.076 0.000 2.524 347 Y HA 0.634 5.184 4.550 -0.001 0.000 0.266 347 Y C 0.210 175.990 175.900 -0.200 0.000 1.180 347 Y CA -1.593 56.441 58.100 -0.110 0.000 1.244 347 Y CB -0.487 37.931 38.460 -0.070 0.000 1.125 347 Y HN -0.230 nan 8.280 nan 0.000 0.524 348 L N 1.781 122.814 121.223 -0.316 0.000 2.476 348 L HA 0.685 5.025 4.340 -0.001 0.000 0.269 348 L C -1.374 175.302 176.870 -0.324 0.000 0.965 348 L CA -0.971 53.655 54.840 -0.357 0.000 0.845 348 L CB 1.436 43.181 42.059 -0.524 0.000 1.259 348 L HN 0.069 nan 8.230 nan 0.000 0.403 349 R N 2.855 123.173 120.500 -0.303 0.000 2.831 349 R HA 0.842 5.181 4.340 -0.001 0.000 0.266 349 R C -1.596 174.536 176.300 -0.281 0.000 1.051 349 R CA -0.833 55.112 56.100 -0.259 0.000 0.943 349 R CB 2.275 32.455 30.300 -0.200 0.000 1.228 349 R HN 0.388 nan 8.270 nan 0.000 0.467 350 V N 1.606 121.359 119.914 -0.268 0.000 2.914 350 V HA 0.617 4.737 4.120 -0.001 0.000 0.314 350 V C -0.274 175.649 176.094 -0.286 0.000 1.084 350 V CA -0.760 61.374 62.300 -0.277 0.000 0.963 350 V CB 2.641 34.286 31.823 -0.297 0.000 1.025 350 V HN 0.505 nan 8.190 nan 0.000 0.432 351 I N 2.631 123.044 120.570 -0.261 0.000 2.533 351 I HA 0.445 4.614 4.170 -0.001 0.000 0.290 351 I C -1.087 174.893 176.117 -0.228 0.000 1.056 351 I CA -0.686 60.458 61.300 -0.261 0.000 1.057 351 I CB 2.283 40.182 38.000 -0.168 0.000 1.240 351 I HN 0.583 nan 8.210 nan 0.000 0.423 352 Q N 4.134 123.783 119.800 -0.251 0.000 2.413 352 Q HA 0.480 4.819 4.340 -0.001 0.000 0.258 352 Q C 0.074 176.095 176.000 0.035 0.000 1.037 352 Q CA -0.258 55.489 55.803 -0.093 0.000 0.764 352 Q CB 1.548 30.273 28.738 -0.022 0.000 1.217 352 Q HN 0.796 nan 8.270 nan 0.000 0.490 353 G N 3.283 112.074 108.800 -0.015 0.000 3.453 353 G HA2 0.173 4.133 3.960 -0.001 0.000 0.263 353 G HA3 0.173 4.133 3.960 -0.001 0.000 0.263 353 G C -0.522 174.370 174.900 -0.012 0.000 1.060 353 G CA -0.365 44.742 45.100 0.012 0.000 0.793 353 G HN 0.570 nan 8.290 nan 0.000 0.532 354 D N 0.248 120.650 120.400 0.003 0.000 2.375 354 D HA 0.423 5.063 4.640 -0.001 0.000 0.247 354 D C 0.990 177.308 176.300 0.030 0.000 1.061 354 D CA 0.005 54.006 54.000 0.002 0.000 0.834 354 D CB 1.776 42.568 40.800 -0.012 0.000 1.247 354 D HN 0.163 nan 8.370 nan 0.000 0.489 355 G N 1.333 110.149 108.800 0.026 0.000 2.168 355 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 355 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 355 G C 0.208 175.126 174.900 0.029 0.000 0.997 355 G CA 0.040 45.156 45.100 0.027 0.000 0.708 355 G HN 0.464 nan 8.290 nan 0.000 0.520 356 V N 1.686 121.625 119.914 0.042 0.000 2.406 356 V HA 0.614 4.733 4.120 -0.001 0.000 0.272 356 V C 0.191 176.288 176.094 0.005 0.000 1.043 356 V CA 0.180 62.495 62.300 0.023 0.000 0.915 356 V CB 1.344 33.209 31.823 0.069 0.000 0.988 356 V HN 0.614 nan 8.190 nan 0.000 0.466 357 D N 2.845 123.233 120.400 -0.019 0.000 2.652 357 D HA 0.295 4.935 4.640 -0.001 0.000 0.285 357 D C 0.903 177.185 176.300 -0.031 0.000 1.173 357 D CA -0.886 53.111 54.000 -0.005 0.000 0.981 357 D CB 1.236 42.049 40.800 0.021 0.000 1.440 357 D HN 0.274 nan 8.370 nan 0.000 0.485 358 I N -0.102 120.468 120.570 0.000 0.000 2.315 358 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 358 I C 0.991 177.079 176.117 -0.048 0.000 1.125 358 I CA 1.361 62.650 61.300 -0.018 0.000 1.392 358 I CB -0.072 37.944 38.000 0.026 0.000 1.065 358 I HN 0.276 nan 8.210 nan 0.000 0.424 359 N N -0.156 118.526 118.700 -0.030 0.000 2.207 359 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 359 N C 1.720 177.197 175.510 -0.056 0.000 1.020 359 N CA 1.849 54.878 53.050 -0.036 0.000 0.858 359 N CB -0.378 38.103 38.487 -0.012 0.000 0.991 359 N HN 0.337 nan 8.380 nan 0.000 0.427 360 T N 2.534 117.055 114.554 -0.055 0.000 2.904 360 T HA 0.047 4.397 4.350 -0.001 0.000 0.267 360 T C 2.019 176.642 174.700 -0.129 0.000 1.059 360 T CA 0.142 62.203 62.100 -0.065 0.000 1.137 360 T CB -0.093 68.753 68.868 -0.037 0.000 0.879 360 T HN 0.128 nan 8.240 nan 0.000 0.467 361 L N 1.096 122.207 121.223 -0.187 0.000 2.012 361 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 361 L C 2.802 179.472 176.870 -0.333 0.000 1.073 361 L CA 1.869 56.498 54.840 -0.351 0.000 0.748 361 L CB -0.376 41.477 42.059 -0.343 0.000 0.891 361 L HN 0.281 nan 8.230 nan 0.000 0.431 362 Q N 0.464 120.125 119.800 -0.231 0.000 2.061 362 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 362 Q C 1.866 177.723 176.000 -0.238 0.000 0.984 362 Q CA 2.220 57.882 55.803 -0.234 0.000 0.846 362 Q CB -0.174 28.492 28.738 -0.120 0.000 0.902 362 Q HN 0.542 nan 8.270 nan 0.000 0.421 363 E N -0.158 119.954 120.200 -0.146 0.000 2.110 363 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 363 E C 2.110 178.649 176.600 -0.101 0.000 0.988 363 E CA 1.331 57.674 56.400 -0.095 0.000 0.804 363 E CB -0.217 29.453 29.700 -0.050 0.000 0.745 363 E HN 0.460 nan 8.360 nan 0.000 0.458 364 I N 1.197 121.695 120.570 -0.120 0.000 2.163 364 I HA -0.235 3.935 4.170 -0.001 0.000 0.240 364 I C 2.685 178.758 176.117 -0.074 0.000 1.081 364 I CA 1.090 62.357 61.300 -0.055 0.000 1.353 364 I CB -0.519 37.482 38.000 0.003 0.000 1.054 364 I HN 0.073 nan 8.210 nan 0.000 0.407 365 V N -1.761 118.013 119.914 -0.234 0.000 2.490 365 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 365 V C 2.338 178.211 176.094 -0.369 0.000 1.061 365 V CA 1.571 63.686 62.300 -0.308 0.000 1.064 365 V CB -0.726 30.747 31.823 -0.583 0.000 0.670 365 V HN 0.346 nan 8.190 nan 0.000 0.461 366 E N 1.662 121.614 120.200 -0.414 0.000 2.047 366 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 366 E C 2.324 178.955 176.600 0.051 0.000 0.987 366 E CA 1.724 58.058 56.400 -0.109 0.000 0.799 366 E CB -0.875 28.795 29.700 -0.051 0.000 0.752 366 E HN 0.657 nan 8.360 nan 0.000 0.449 367 G N 0.731 109.546 108.800 0.025 0.000 2.440 367 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 367 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 367 G C 1.738 176.729 174.900 0.152 0.000 1.154 367 G CA 1.116 46.267 45.100 0.084 0.000 0.767 367 G HN 0.206 nan 8.290 nan 0.000 0.552 368 M N 0.091 119.783 119.600 0.155 0.000 2.117 368 M HA -0.008 4.471 4.480 -0.001 0.000 0.262 368 M C 2.517 179.008 176.300 0.319 0.000 1.065 368 M CA 1.509 56.966 55.300 0.263 0.000 1.114 368 M CB -0.224 32.507 32.600 0.218 0.000 1.361 368 M HN 0.196 nan 8.290 nan 0.000 0.408 369 K N 0.703 121.264 120.400 0.268 0.000 2.026 369 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 369 K C 1.832 178.633 176.600 0.335 0.000 1.048 369 K CA 1.692 58.184 56.287 0.341 0.000 0.929 369 K CB -0.116 32.593 32.500 0.349 0.000 0.713 369 K HN 0.438 nan 8.250 nan 0.000 0.439 370 Q N 0.056 119.997 119.800 0.234 0.000 2.181 370 Q HA -0.106 4.234 4.340 -0.001 0.000 0.205 370 Q C 1.623 177.708 176.000 0.143 0.000 0.980 370 Q CA 1.082 56.985 55.803 0.167 0.000 0.862 370 Q CB 0.083 28.899 28.738 0.131 0.000 0.905 370 Q HN 0.070 nan 8.270 nan 0.000 0.429 371 K N 0.578 121.094 120.400 0.193 0.000 2.444 371 K HA 0.029 4.349 4.320 -0.001 0.000 0.193 371 K C -0.088 176.514 176.600 0.003 0.000 1.024 371 K CA 0.260 56.645 56.287 0.163 0.000 1.077 371 K CB 0.361 33.084 32.500 0.371 0.000 0.833 371 K HN 0.161 nan 8.250 nan 0.000 0.517 372 K N -1.018 119.440 120.400 0.096 0.000 3.230 372 K HA -0.191 4.129 4.320 -0.001 0.000 0.285 372 K C -0.829 175.818 176.600 0.077 0.000 1.196 372 K CA 0.676 56.970 56.287 0.011 0.000 0.838 372 K CB -1.738 30.594 32.500 -0.280 0.000 1.262 372 K HN 0.143 nan 8.250 nan 0.000 0.492 373 W N 1.284 122.761 121.300 0.295 0.000 2.361 373 W HA 0.310 4.969 4.660 -0.001 0.000 0.309 373 W C 0.931 177.552 176.519 0.170 0.000 1.122 373 W CA -0.615 56.847 57.345 0.194 0.000 1.208 373 W CB 1.535 31.057 29.460 0.103 0.000 1.246 373 W HN 0.005 nan 8.180 nan 0.000 0.490 374 S N 3.385 119.319 115.700 0.390 0.000 2.562 374 S HA 0.062 4.532 4.470 -0.001 0.000 0.281 374 S C 1.210 175.891 174.600 0.136 0.000 1.333 374 S CA -0.514 57.781 58.200 0.158 0.000 1.052 374 S CB 0.441 63.731 63.200 0.150 0.000 0.884 374 S HN 0.415 nan 8.310 nan 0.000 0.506 375 I N 3.980 124.591 120.570 0.069 0.000 2.756 375 I HA -0.065 4.105 4.170 -0.001 0.000 0.262 375 I C 2.134 178.300 176.117 0.081 0.000 1.225 375 I CA 1.054 62.419 61.300 0.107 0.000 1.472 375 I CB -1.580 36.500 38.000 0.132 0.000 1.094 375 I HN 0.773 nan 8.210 nan 0.000 0.454 376 E N 1.002 121.238 120.200 0.061 0.000 2.160 376 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 376 E C 1.712 178.315 176.600 0.005 0.000 0.991 376 E CA 0.982 57.406 56.400 0.040 0.000 0.810 376 E CB -0.063 29.660 29.700 0.038 0.000 0.742 376 E HN 0.556 nan 8.360 nan 0.000 0.466 377 N N 0.123 118.826 118.700 0.006 0.000 2.331 377 N HA -0.058 4.681 4.740 -0.001 0.000 0.180 377 N C 0.070 175.489 175.510 -0.151 0.000 1.019 377 N CA 0.626 53.638 53.050 -0.064 0.000 0.881 377 N CB 0.549 39.010 38.487 -0.043 0.000 0.972 377 N HN -0.046 nan 8.380 nan 0.000 0.435 378 V N 0.595 120.412 119.914 -0.162 0.000 2.735 378 V HA 0.369 4.489 4.120 -0.001 0.000 0.310 378 V C -0.051 175.800 176.094 -0.405 0.000 1.061 378 V CA -0.839 61.258 62.300 -0.338 0.000 0.913 378 V CB 2.042 33.590 31.823 -0.458 0.000 1.005 378 V HN 0.155 nan 8.190 nan 0.000 0.428 379 S N 2.838 118.237 115.700 -0.502 0.000 2.677 379 S HA 0.914 5.384 4.470 -0.001 0.000 0.304 379 S C -1.189 173.022 174.600 -0.648 0.000 1.108 379 S CA -0.583 57.417 58.200 -0.333 0.000 0.944 379 S CB 1.993 65.157 63.200 -0.059 0.000 1.127 379 S HN 0.333 nan 8.310 nan 0.000 0.511 380 F N -0.668 119.295 119.950 0.021 0.000 2.620 380 F HA 0.820 5.347 4.527 -0.001 0.000 0.320 380 F C 0.684 176.528 175.800 0.074 0.000 1.069 380 F CA -0.617 57.396 58.000 0.022 0.000 0.953 380 F CB 2.188 41.180 39.000 -0.013 0.000 1.322 380 F HN 0.987 nan 8.300 nan 0.000 0.479 381 G N 0.019 109.017 108.800 0.331 0.000 2.617 381 G HA2 0.580 4.540 3.960 -0.001 0.000 0.306 381 G HA3 0.580 4.540 3.960 -0.001 0.000 0.306 381 G C -1.724 173.339 174.900 0.272 0.000 1.360 381 G CA -0.737 44.605 45.100 0.403 0.000 0.983 381 G HN 0.530 nan 8.290 nan 0.000 0.496 382 S N 0.027 115.829 115.700 0.170 0.000 2.532 382 S HA 0.783 5.252 4.470 -0.001 0.000 0.299 382 S C 0.638 175.293 174.600 0.091 0.000 1.105 382 S CA -0.097 58.151 58.200 0.080 0.000 1.018 382 S CB 1.952 65.141 63.200 -0.018 0.000 1.021 382 S HN 0.978 nan 8.310 nan 0.000 0.483 383 G N 1.666 110.525 108.800 0.098 0.000 3.157 383 G HA2 0.458 4.418 3.960 -0.001 0.000 0.206 383 G HA3 0.458 4.418 3.960 -0.001 0.000 0.206 383 G C 1.235 176.177 174.900 0.071 0.000 1.903 383 G CA 0.202 45.364 45.100 0.105 0.000 0.771 383 G HN 0.774 nan 8.290 nan 0.000 0.750 384 G N 0.695 109.538 108.800 0.071 0.000 2.450 384 G HA2 0.096 4.055 3.960 -0.001 0.000 0.220 384 G HA3 0.096 4.055 3.960 -0.001 0.000 0.220 384 G C 1.753 176.696 174.900 0.072 0.000 1.130 384 G CA 1.691 46.834 45.100 0.071 0.000 0.760 384 G HN 0.878 nan 8.290 nan 0.000 0.557 385 A N -0.478 122.379 122.820 0.061 0.000 2.235 385 A HA 0.401 4.721 4.320 -0.001 0.000 0.208 385 A C 1.888 179.510 177.584 0.063 0.000 1.172 385 A CA 0.562 52.636 52.037 0.061 0.000 0.786 385 A CB -0.033 18.997 19.000 0.050 0.000 0.804 385 A HN 0.337 nan 8.150 nan 0.000 0.479 386 L N -1.784 119.470 121.223 0.052 0.000 2.749 386 L HA 0.373 4.712 4.340 -0.001 0.000 0.242 386 L C 1.080 177.976 176.870 0.042 0.000 1.103 386 L CA 0.854 55.713 54.840 0.032 0.000 0.906 386 L CB 0.217 42.258 42.059 -0.031 0.000 1.228 386 L HN 0.401 nan 8.230 nan 0.000 0.517 387 L N -1.535 119.739 121.223 0.085 0.000 3.217 387 L HA 0.169 4.509 4.340 -0.001 0.000 0.288 387 L C 1.306 178.330 176.870 0.257 0.000 1.202 387 L CA 0.129 55.067 54.840 0.164 0.000 1.027 387 L CB 0.955 43.090 42.059 0.127 0.000 1.427 387 L HN 0.132 nan 8.230 nan 0.000 0.600 388 Q N -0.011 119.901 119.800 0.187 0.000 2.427 388 Q HA 0.147 4.487 4.340 -0.001 0.000 0.249 388 Q C 0.864 176.963 176.000 0.165 0.000 0.783 388 Q CA 0.376 56.281 55.803 0.170 0.000 0.978 388 Q CB 0.761 29.563 28.738 0.107 0.000 1.273 388 Q HN -0.048 nan 8.270 nan 0.000 0.524 389 K N 1.158 121.639 120.400 0.136 0.000 3.025 389 K HA 0.191 4.510 4.320 -0.001 0.000 0.260 389 K C -0.540 176.142 176.600 0.138 0.000 1.023 389 K CA 0.275 56.631 56.287 0.115 0.000 1.194 389 K CB -0.278 32.274 32.500 0.088 0.000 1.094 389 K HN 0.244 nan 8.250 nan 0.000 0.460 390 L N -0.089 121.259 121.223 0.208 0.000 2.381 390 L HA 0.385 4.724 4.340 -0.001 0.000 0.268 390 L C 0.317 177.381 176.870 0.322 0.000 0.997 390 L CA -0.759 54.235 54.840 0.256 0.000 0.818 390 L CB 2.128 44.381 42.059 0.322 0.000 1.310 390 L HN 0.044 nan 8.230 nan 0.000 0.416 391 T N -2.512 112.128 114.554 0.144 0.000 2.838 391 T HA 0.425 4.775 4.350 -0.001 0.000 0.292 391 T C 0.706 175.106 174.700 -0.499 0.000 1.113 391 T CA -0.889 61.093 62.100 -0.197 0.000 1.008 391 T CB 1.810 70.578 68.868 -0.168 0.000 1.259 391 T HN 0.523 nan 8.240 nan 0.000 0.520 392 R N 0.138 120.042 120.500 -0.993 0.000 2.193 392 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 392 R C 1.061 177.182 176.300 -0.298 0.000 1.110 392 R CA 1.448 57.086 56.100 -0.771 0.000 0.988 392 R CB -0.249 29.560 30.300 -0.817 0.000 0.871 392 R HN 0.634 nan 8.270 nan 0.000 0.458 393 D N 0.610 120.867 120.400 -0.238 0.000 2.317 393 D HA -0.101 4.539 4.640 -0.001 0.000 0.211 393 D C 1.784 178.032 176.300 -0.088 0.000 0.966 393 D CA 0.423 54.343 54.000 -0.133 0.000 0.876 393 D CB 0.043 40.780 40.800 -0.106 0.000 0.927 393 D HN 0.094 nan 8.370 nan 0.000 0.519 394 L N 0.427 121.597 121.223 -0.090 0.000 2.042 394 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 394 L C 1.737 178.522 176.870 -0.142 0.000 1.076 394 L CA 1.680 56.454 54.840 -0.110 0.000 0.749 394 L CB -0.174 41.795 42.059 -0.150 0.000 0.893 394 L HN -0.021 nan 8.230 nan 0.000 0.432 395 L N -0.937 120.226 121.223 -0.100 0.000 2.728 395 L HA 0.210 4.550 4.340 -0.001 0.000 0.238 395 L C 0.536 177.384 176.870 -0.037 0.000 1.143 395 L CA -0.143 54.660 54.840 -0.061 0.000 0.937 395 L CB -0.181 41.870 42.059 -0.013 0.000 1.225 395 L HN 0.293 nan 8.230 nan 0.000 0.507 396 N N 0.746 119.410 118.700 -0.060 0.000 2.738 396 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 396 N C -0.194 175.238 175.510 -0.129 0.000 1.047 396 N CA 0.355 53.356 53.050 -0.082 0.000 0.707 396 N CB -1.218 37.235 38.487 -0.058 0.000 0.937 396 N HN 0.282 nan 8.380 nan 0.000 0.545 397 C N 0.701 119.927 119.300 -0.123 0.000 2.638 397 C HA 0.324 4.783 4.460 -0.001 0.000 0.410 397 C C 1.231 176.028 174.990 -0.321 0.000 1.404 397 C CA -0.132 58.747 59.018 -0.233 0.000 1.651 397 C CB -0.221 27.578 27.740 0.098 0.000 2.495 397 C HN 0.466 nan 8.230 nan 0.000 0.606 398 S N 2.921 118.283 115.700 -0.563 0.000 2.547 398 S HA 0.752 5.222 4.470 -0.001 0.000 0.281 398 S C -1.202 173.113 174.600 -0.474 0.000 1.118 398 S CA -0.452 57.522 58.200 -0.377 0.000 0.947 398 S CB 0.890 63.923 63.200 -0.278 0.000 1.053 398 S HN 0.588 nan 8.310 nan 0.000 0.482 399 F N 4.010 123.759 119.950 -0.335 0.000 2.493 399 F HA 0.726 5.252 4.527 -0.001 0.000 0.329 399 F C -0.487 175.159 175.800 -0.255 0.000 1.126 399 F CA -0.331 57.505 58.000 -0.273 0.000 0.937 399 F CB 1.150 40.171 39.000 0.036 0.000 1.146 399 F HN 0.583 nan 8.300 nan 0.000 0.442 400 K N 5.108 125.051 120.400 -0.760 0.000 2.546 400 K HA 0.322 4.641 4.320 -0.001 0.000 0.264 400 K C -1.716 174.698 176.600 -0.310 0.000 0.937 400 K CA -0.917 55.150 56.287 -0.366 0.000 0.833 400 K CB 2.066 34.417 32.500 -0.249 0.000 1.378 400 K HN 0.697 nan 8.250 nan 0.000 0.432 401 C N 1.954 121.252 119.300 -0.003 0.000 2.585 401 C HA 0.260 4.719 4.460 -0.001 0.000 0.406 401 C C 1.578 176.699 174.990 0.219 0.000 1.312 401 C CA 0.325 59.422 59.018 0.132 0.000 1.924 401 C CB -0.670 27.199 27.740 0.214 0.000 2.578 401 C HN 0.917 nan 8.230 nan 0.000 0.580 402 S N 3.299 119.208 115.700 0.348 0.000 2.589 402 S HA 0.227 4.696 4.470 -0.001 0.000 0.235 402 S C -0.336 174.475 174.600 0.351 0.000 1.051 402 S CA -0.120 58.288 58.200 0.347 0.000 0.978 402 S CB 0.038 63.465 63.200 0.377 0.000 0.929 402 S HN 0.915 nan 8.310 nan 0.000 0.523 403 Y N 0.767 121.197 120.300 0.218 0.000 2.470 403 Y HA 0.682 5.231 4.550 -0.001 0.000 0.341 403 Y C -1.683 174.303 175.900 0.143 0.000 1.021 403 Y CA -1.150 57.008 58.100 0.096 0.000 1.025 403 Y CB 2.060 40.459 38.460 -0.103 0.000 1.266 403 Y HN 0.029 nan 8.280 nan 0.000 0.448 404 V N 5.693 125.385 119.914 -0.371 0.000 2.888 404 V HA 0.571 4.691 4.120 -0.001 0.000 0.309 404 V C -1.342 174.454 176.094 -0.497 0.000 1.114 404 V CA -0.966 61.167 62.300 -0.279 0.000 0.940 404 V CB 2.082 33.895 31.823 -0.016 0.000 1.021 404 V HN 0.560 nan 8.190 nan 0.000 0.426 405 V N 3.001 122.698 119.914 -0.361 0.000 2.378 405 V HA 0.637 4.757 4.120 -0.001 0.000 0.288 405 V C -0.094 175.908 176.094 -0.154 0.000 1.016 405 V CA -0.181 61.951 62.300 -0.280 0.000 0.840 405 V CB 1.961 33.654 31.823 -0.216 0.000 0.994 405 V HN 0.980 nan 8.190 nan 0.000 0.431 406 T N 3.666 118.151 114.554 -0.115 0.000 2.848 406 T HA 0.378 4.728 4.350 -0.001 0.000 0.285 406 T C 0.419 175.079 174.700 -0.066 0.000 0.995 406 T CA -0.432 61.615 62.100 -0.088 0.000 0.970 406 T CB 1.023 69.857 68.868 -0.056 0.000 0.976 406 T HN 0.710 nan 8.240 nan 0.000 0.441 407 N N 1.537 120.198 118.700 -0.065 0.000 2.721 407 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 407 N C 1.101 176.590 175.510 -0.035 0.000 1.072 407 N CA 1.943 54.966 53.050 -0.045 0.000 0.710 407 N CB -1.221 37.245 38.487 -0.036 0.000 0.993 407 N HN 1.325 nan 8.380 nan 0.000 0.547 408 G N -2.173 106.604 108.800 -0.038 0.000 2.189 408 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 408 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 408 G C -0.003 174.886 174.900 -0.019 0.000 0.975 408 G CA 0.679 45.766 45.100 -0.022 0.000 0.644 408 G HN 0.493 nan 8.290 nan 0.000 0.537 409 L N 0.597 121.800 121.223 -0.034 0.000 2.329 409 L HA 0.701 5.040 4.340 -0.001 0.000 0.279 409 L C 1.231 178.065 176.870 -0.060 0.000 1.014 409 L CA -0.703 54.121 54.840 -0.027 0.000 0.814 409 L CB 1.696 43.743 42.059 -0.020 0.000 1.257 409 L HN 0.158 nan 8.230 nan 0.000 0.424 410 G N 1.680 110.462 108.800 -0.029 0.000 2.569 410 G HA2 0.497 4.457 3.960 -0.001 0.000 0.249 410 G HA3 0.497 4.457 3.960 -0.001 0.000 0.249 410 G C -0.595 174.267 174.900 -0.063 0.000 1.216 410 G CA -0.131 44.925 45.100 -0.073 0.000 0.845 410 G HN 0.354 nan 8.290 nan 0.000 0.568 411 V N 1.315 121.162 119.914 -0.111 0.000 3.204 411 V HA 0.466 4.585 4.120 -0.001 0.000 0.298 411 V C -0.844 175.259 176.094 0.014 0.000 1.328 411 V CA -1.144 61.136 62.300 -0.033 0.000 1.035 411 V CB 2.380 34.178 31.823 -0.042 0.000 1.095 411 V HN 0.819 nan 8.190 nan 0.000 0.442 422 N N 1.511 120.208 118.700 -0.004 0.000 2.495 422 N HA 0.190 4.930 4.740 -0.001 0.000 0.280 422 N C 0.210 175.721 175.510 0.001 0.000 1.168 422 N CA -0.359 52.688 53.050 -0.005 0.000 0.978 422 N CB 1.348 39.827 38.487 -0.013 0.000 1.191 422 N HN 0.122 nan 8.380 nan 0.000 0.497 423 K N 1.197 121.599 120.400 0.003 0.000 2.397 423 K HA -0.032 4.288 4.320 -0.001 0.000 0.265 423 K C 0.777 177.385 176.600 0.013 0.000 0.982 423 K CA -0.016 56.276 56.287 0.007 0.000 0.931 423 K CB 0.691 33.196 32.500 0.008 0.000 0.943 423 K HN 0.455 nan 8.250 nan 0.000 0.501 424 R N 0.967 121.476 120.500 0.015 0.000 2.679 424 R HA -0.002 4.338 4.340 -0.001 0.000 0.268 424 R C -0.368 175.955 176.300 0.039 0.000 1.044 424 R CA 0.367 56.480 56.100 0.022 0.000 1.105 424 R CB 0.441 30.751 30.300 0.017 0.000 0.989 424 R HN 0.501 nan 8.270 nan 0.000 0.447 425 S N 2.264 117.999 115.700 0.058 0.000 2.592 425 S HA 0.164 4.634 4.470 -0.001 0.000 0.271 425 S C -0.386 174.269 174.600 0.092 0.000 1.326 425 S CA -0.551 57.719 58.200 0.116 0.000 1.024 425 S CB 1.024 64.302 63.200 0.131 0.000 0.921 425 S HN 0.335 nan 8.310 nan 0.000 0.527 426 K N 2.025 122.477 120.400 0.088 0.000 2.258 426 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 426 K C -0.035 176.551 176.600 -0.023 0.000 1.007 426 K CA 0.228 56.455 56.287 -0.100 0.000 0.941 426 K CB 0.370 32.575 32.500 -0.492 0.000 0.966 426 K HN 0.369 nan 8.250 nan 0.000 0.480 427 K N 0.830 121.207 120.400 -0.038 0.000 2.318 427 K HA 0.618 4.938 4.320 -0.001 0.000 0.249 427 K C -0.055 176.531 176.600 -0.022 0.000 0.942 427 K CA -0.540 55.758 56.287 0.018 0.000 0.808 427 K CB 1.979 34.499 32.500 0.033 0.000 1.189 427 K HN 0.738 nan 8.250 nan 0.000 0.428 428 G N 1.690 110.504 108.800 0.024 0.000 2.642 428 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.231 428 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.231 428 G C -0.854 173.828 174.900 -0.364 0.000 1.338 428 G CA -0.693 44.325 45.100 -0.137 0.000 0.883 428 G HN 0.608 nan 8.290 nan 0.000 0.570 429 R N -0.159 119.952 120.500 -0.648 0.000 2.347 429 R HA 0.434 4.774 4.340 -0.001 0.000 0.304 429 R C 0.435 176.573 176.300 -0.270 0.000 1.072 429 R CA -0.165 55.509 56.100 -0.710 0.000 0.980 429 R CB 0.264 30.142 30.300 -0.703 0.000 0.986 429 R HN 0.426 nan 8.270 nan 0.000 0.448 430 L N 1.584 122.772 121.223 -0.059 0.000 2.352 430 L HA 0.532 4.872 4.340 -0.001 0.000 0.269 430 L C 0.302 177.184 176.870 0.020 0.000 1.034 430 L CA -0.673 54.154 54.840 -0.022 0.000 0.806 430 L CB 1.719 43.734 42.059 -0.073 0.000 1.244 430 L HN 0.722 nan 8.230 nan 0.000 0.447 431 S N 1.382 117.081 115.700 -0.002 0.000 2.550 431 S HA 0.625 5.095 4.470 -0.001 0.000 0.270 431 S C -1.163 173.324 174.600 -0.189 0.000 1.145 431 S CA -0.870 57.292 58.200 -0.063 0.000 0.852 431 S CB 1.959 65.204 63.200 0.075 0.000 1.119 431 S HN 0.593 nan 8.310 nan 0.000 0.465 432 L N 2.820 123.792 121.223 -0.419 0.000 2.329 432 L HA 0.701 5.041 4.340 -0.001 0.000 0.279 432 L C -0.971 175.503 176.870 -0.659 0.000 1.014 432 L CA -0.401 54.238 54.840 -0.334 0.000 0.814 432 L CB 1.130 43.100 42.059 -0.147 0.000 1.257 432 L HN 0.926 nan 8.230 nan 0.000 0.424 433 H N 3.755 122.812 119.070 -0.021 0.000 2.943 433 H HA 0.538 5.093 4.556 -0.001 0.000 0.323 433 H C -1.176 174.045 175.328 -0.179 0.000 1.296 433 H CA -1.020 54.980 56.048 -0.079 0.000 1.155 433 H CB 2.228 31.956 29.762 -0.057 0.000 1.882 433 H HN 0.471 nan 8.280 nan 0.000 0.553 434 R N 0.760 121.202 120.500 -0.098 0.000 2.686 434 R HA 0.314 4.653 4.340 -0.001 0.000 0.283 434 R C -0.290 175.928 176.300 -0.136 0.000 0.978 434 R CA -0.552 55.370 56.100 -0.298 0.000 0.897 434 R CB 2.212 32.241 30.300 -0.452 0.000 1.192 434 R HN 0.798 nan 8.270 nan 0.000 0.457 435 T N -0.571 113.885 114.554 -0.164 0.000 2.788 435 T HA 0.217 4.566 4.350 -0.001 0.000 0.287 435 T C -1.413 173.312 174.700 0.042 0.000 1.007 435 T CA -1.284 60.825 62.100 0.014 0.000 1.005 435 T CB 0.849 69.702 68.868 -0.025 0.000 1.012 435 T HN 0.382 nan 8.240 nan 0.000 0.530 436 P HA -0.024 nan 4.420 nan 0.000 0.223 436 P C 1.132 178.436 177.300 0.006 0.000 1.144 436 P CA 0.946 64.071 63.100 0.042 0.000 0.783 436 P CB -0.311 31.415 31.700 0.043 0.000 0.771 437 A N -0.542 122.277 122.820 -0.001 0.000 2.218 437 A HA 0.423 4.743 4.320 -0.001 0.000 0.209 437 A C 1.742 179.298 177.584 -0.047 0.000 1.168 437 A CA 0.825 52.853 52.037 -0.016 0.000 0.804 437 A CB -1.060 17.936 19.000 -0.007 0.000 0.834 437 A HN 0.270 nan 8.150 nan 0.000 0.482 438 G N -1.391 107.356 108.800 -0.088 0.000 2.157 438 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 438 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 438 G C 0.320 175.075 174.900 -0.242 0.000 0.979 438 G CA 0.348 45.348 45.100 -0.167 0.000 0.650 438 G HN 0.590 nan 8.290 nan 0.000 0.529 439 T N 1.245 115.698 114.554 -0.168 0.000 2.869 439 T HA 0.518 4.868 4.350 -0.001 0.000 0.295 439 T C 0.262 174.840 174.700 -0.203 0.000 0.987 439 T CA 0.010 62.040 62.100 -0.117 0.000 1.109 439 T CB 0.728 69.565 68.868 -0.052 0.000 0.932 439 T HN 0.189 nan 8.240 nan 0.000 0.518 440 F N 2.300 122.218 119.950 -0.053 0.000 2.443 440 F HA 0.450 4.976 4.527 -0.001 0.000 0.353 440 F C 0.380 176.123 175.800 -0.094 0.000 1.101 440 F CA -0.265 57.695 58.000 -0.066 0.000 1.226 440 F CB 0.765 39.738 39.000 -0.046 0.000 1.140 440 F HN 0.155 nan 8.300 nan 0.000 0.557 441 V N 2.223 122.166 119.914 0.048 0.000 2.733 441 V HA 0.323 4.442 4.120 -0.001 0.000 0.306 441 V C -0.475 175.631 176.094 0.019 0.000 1.084 441 V CA -0.886 61.392 62.300 -0.036 0.000 0.905 441 V CB 2.214 33.894 31.823 -0.237 0.000 1.010 441 V HN 0.705 nan 8.190 nan 0.000 0.424 442 T N 6.107 120.663 114.554 0.005 0.000 2.749 442 T HA 0.601 4.950 4.350 -0.001 0.000 0.287 442 T C -0.244 174.458 174.700 0.004 0.000 0.970 442 T CA -0.184 61.916 62.100 0.001 0.000 0.980 442 T CB 0.480 69.317 68.868 -0.053 0.000 0.924 442 T HN 0.340 nan 8.240 nan 0.000 0.456 443 L N 3.613 124.877 121.223 0.069 0.000 2.325 443 L HA 0.527 4.867 4.340 -0.001 0.000 0.279 443 L C 0.630 177.493 176.870 -0.011 0.000 1.054 443 L CA -0.702 54.165 54.840 0.044 0.000 0.804 443 L CB 1.282 43.398 42.059 0.096 0.000 1.200 443 L HN 0.623 nan 8.230 nan 0.000 0.436 444 E N 0.968 121.145 120.200 -0.039 0.000 2.303 444 E HA 0.293 4.642 4.350 -0.001 0.000 0.254 444 E C -0.565 175.987 176.600 -0.080 0.000 0.979 444 E CA -0.837 55.518 56.400 -0.076 0.000 0.843 444 E CB 1.054 30.709 29.700 -0.075 0.000 1.245 444 E HN 0.480 nan 8.360 nan 0.000 0.413 445 E N -0.293 119.840 120.200 -0.111 0.000 2.539 445 E HA -0.304 4.045 4.350 -0.001 0.000 0.253 445 E C 0.503 177.014 176.600 -0.148 0.000 1.145 445 E CA 0.302 56.628 56.400 -0.123 0.000 0.738 445 E CB -1.768 27.894 29.700 -0.063 0.000 1.308 445 E HN 0.980 nan 8.360 nan 0.000 0.409 446 G N 0.057 108.749 108.800 -0.181 0.000 2.175 446 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.265 446 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.265 446 G C 0.957 175.813 174.900 -0.073 0.000 0.979 446 G CA 0.826 45.834 45.100 -0.153 0.000 0.663 446 G HN 0.226 nan 8.290 nan 0.000 0.533 447 K N 0.404 120.773 120.400 -0.051 0.000 2.211 447 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 447 K C 2.619 179.209 176.600 -0.017 0.000 1.047 447 K CA 1.362 57.631 56.287 -0.030 0.000 0.935 447 K CB -0.882 31.607 32.500 -0.019 0.000 0.728 447 K HN 0.567 nan 8.250 nan 0.000 0.452 448 G N 1.949 110.763 108.800 0.023 0.000 2.462 448 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 448 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 448 G C 1.031 175.967 174.900 0.060 0.000 1.121 448 G CA 0.689 45.838 45.100 0.082 0.000 0.758 448 G HN 0.262 nan 8.290 nan 0.000 0.559 449 D N 0.798 121.213 120.400 0.026 0.000 2.158 449 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 449 D C 2.524 178.828 176.300 0.006 0.000 0.995 449 D CA 0.587 54.598 54.000 0.018 0.000 0.846 449 D CB -0.255 40.540 40.800 -0.008 0.000 0.941 449 D HN 0.352 nan 8.370 nan 0.000 0.456 450 L N 0.371 121.583 121.223 -0.019 0.000 2.265 450 L HA -0.087 4.253 4.340 -0.001 0.000 0.215 450 L C 0.474 177.316 176.870 -0.047 0.000 1.117 450 L CA 0.606 55.423 54.840 -0.038 0.000 0.782 450 L CB -0.586 41.440 42.059 -0.056 0.000 0.914 450 L HN 0.037 nan 8.230 nan 0.000 0.441 451 E N -0.306 119.869 120.200 -0.041 0.000 2.360 451 E HA -0.318 4.032 4.350 -0.001 0.000 0.238 451 E C 1.016 177.552 176.600 -0.107 0.000 1.186 451 E CA 0.679 57.059 56.400 -0.032 0.000 0.719 451 E CB -1.177 28.549 29.700 0.044 0.000 1.236 451 E HN 0.589 nan 8.360 nan 0.000 0.386 452 E N -0.557 119.521 120.200 -0.203 0.000 2.160 452 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 452 E C 0.333 176.596 176.600 -0.562 0.000 0.991 452 E CA 1.235 57.404 56.400 -0.386 0.000 0.810 452 E CB 0.225 29.630 29.700 -0.493 0.000 0.742 452 E HN 0.402 nan 8.360 nan 0.000 0.466 453 Y N -0.983 119.217 120.300 -0.167 0.000 2.732 453 Y HA 0.496 5.046 4.550 -0.001 0.000 0.327 453 Y C 0.966 176.866 175.900 -0.000 0.000 1.162 453 Y CA -0.761 57.278 58.100 -0.101 0.000 1.238 453 Y CB 0.233 38.611 38.460 -0.136 0.000 1.443 453 Y HN -0.125 nan 8.280 nan 0.000 0.584 454 G N 0.398 109.352 108.800 0.257 0.000 2.484 454 G HA2 0.113 4.073 3.960 -0.001 0.000 0.235 454 G HA3 0.113 4.073 3.960 -0.001 0.000 0.235 454 G C -0.267 174.849 174.900 0.361 0.000 1.282 454 G CA -0.442 44.819 45.100 0.267 0.000 0.857 454 G HN 0.684 nan 8.290 nan 0.000 0.571 455 H N 0.744 119.922 119.070 0.181 0.000 3.077 455 H HA -0.031 4.525 4.556 -0.000 0.000 0.361 455 H C 0.257 175.675 175.328 0.150 0.000 1.195 455 H CA 0.028 56.184 56.048 0.181 0.000 1.389 455 H CB 0.130 29.947 29.762 0.092 0.000 1.323 455 H HN 0.420 nan 8.280 nan 0.000 0.606 456 D N 0.281 120.731 120.400 0.082 0.000 2.583 456 D HA -0.078 4.562 4.640 -0.001 0.000 0.232 456 D C 1.021 177.114 176.300 -0.346 0.000 1.128 456 D CA 0.122 53.967 54.000 -0.258 0.000 0.859 456 D CB 0.402 41.136 40.800 -0.110 0.000 1.169 456 D HN 0.545 nan 8.370 nan 0.000 0.481 457 L N 3.219 124.201 121.223 -0.401 0.000 2.558 457 L HA 0.116 4.455 4.340 -0.001 0.000 0.225 457 L C 0.761 177.374 176.870 -0.429 0.000 1.128 457 L CA -0.101 54.529 54.840 -0.350 0.000 0.868 457 L CB -0.154 41.805 42.059 -0.166 0.000 1.006 457 L HN 0.269 nan 8.230 nan 0.000 0.454 458 L N 0.023 121.042 121.223 -0.340 0.000 2.395 458 L HA 0.234 4.574 4.340 -0.001 0.000 0.269 458 L C -0.126 176.553 176.870 -0.317 0.000 1.133 458 L CA -0.163 54.537 54.840 -0.233 0.000 0.812 458 L CB 0.532 42.534 42.059 -0.094 0.000 1.125 458 L HN 0.108 nan 8.230 nan 0.000 0.452 459 H N 0.631 119.754 119.070 0.088 0.000 2.622 459 H HA 0.247 4.803 4.556 -0.001 0.000 0.363 459 H C -0.617 174.783 175.328 0.121 0.000 1.151 459 H CA -0.693 55.423 56.048 0.113 0.000 1.184 459 H CB 2.022 31.876 29.762 0.153 0.000 1.643 459 H HN 0.439 nan 8.280 nan 0.000 0.531 460 T N 2.488 117.180 114.554 0.230 0.000 2.752 460 T HA 0.102 4.452 4.350 -0.001 0.000 0.295 460 T C 1.627 176.431 174.700 0.175 0.000 0.923 460 T CA -0.251 61.955 62.100 0.176 0.000 1.112 460 T CB 0.099 69.045 68.868 0.130 0.000 0.884 460 T HN 0.511 nan 8.240 nan 0.000 0.525 461 V N 1.350 121.381 119.914 0.195 0.000 3.661 461 V HA 0.548 4.668 4.120 -0.001 0.000 0.271 461 V C 0.035 176.258 176.094 0.215 0.000 1.315 461 V CA -0.031 62.382 62.300 0.189 0.000 1.072 461 V CB -0.455 31.504 31.823 0.227 0.000 0.830 461 V HN 0.645 nan 8.190 nan 0.000 0.443 462 F N 1.014 120.989 119.950 0.043 0.000 2.596 462 F HA 0.746 5.273 4.527 -0.000 0.000 0.311 462 F C -0.817 175.000 175.800 0.028 0.000 1.116 462 F CA -0.844 57.169 58.000 0.022 0.000 0.957 462 F CB 1.844 40.846 39.000 0.004 0.000 1.250 462 F HN -0.032 nan 8.300 nan 0.000 0.444 463 K N 4.757 124.903 120.400 -0.424 0.000 2.589 463 K HA 0.258 4.578 4.320 -0.001 0.000 0.253 463 K C -1.064 175.316 176.600 -0.367 0.000 0.974 463 K CA -0.570 55.592 56.287 -0.209 0.000 0.835 463 K CB 0.896 33.350 32.500 -0.076 0.000 1.272 463 K HN 0.754 nan 8.250 nan 0.000 0.444 464 N N 2.879 121.455 118.700 -0.206 0.000 2.699 464 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 464 N C 0.538 175.945 175.510 -0.172 0.000 0.993 464 N CA 1.810 54.764 53.050 -0.161 0.000 0.759 464 N CB -1.125 37.300 38.487 -0.103 0.000 0.906 464 N HN 1.129 nan 8.380 nan 0.000 0.541 465 G N -1.722 106.854 108.800 -0.373 0.000 2.179 465 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 465 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 465 G C -0.087 174.539 174.900 -0.457 0.000 0.977 465 G CA 0.758 45.718 45.100 -0.233 0.000 0.641 465 G HN 0.425 nan 8.290 nan 0.000 0.533 466 K N 0.447 120.423 120.400 -0.706 0.000 2.221 466 K HA 0.622 4.941 4.320 -0.001 0.000 0.258 466 K C -0.064 176.252 176.600 -0.473 0.000 0.944 466 K CA -0.814 55.224 56.287 -0.415 0.000 0.823 466 K CB 2.595 34.969 32.500 -0.210 0.000 1.113 466 K HN 0.077 nan 8.250 nan 0.000 0.431 467 V N 3.351 123.159 119.914 -0.177 0.000 2.405 467 V HA 0.007 4.126 4.120 -0.001 0.000 0.264 467 V C 1.539 177.602 176.094 -0.052 0.000 1.048 467 V CA 0.155 62.441 62.300 -0.024 0.000 0.966 467 V CB 0.384 32.233 31.823 0.044 0.000 1.015 467 V HN 0.926 nan 8.190 nan 0.000 0.477 468 T N 1.485 116.017 114.554 -0.037 0.000 3.067 468 T HA 0.146 4.495 4.350 -0.001 0.000 0.257 468 T C 0.532 175.208 174.700 -0.039 0.000 1.105 468 T CA 0.167 62.245 62.100 -0.036 0.000 1.104 468 T CB 0.253 69.111 68.868 -0.017 0.000 0.925 468 T HN 0.481 nan 8.240 nan 0.000 0.498 469 K N 0.560 120.935 120.400 -0.041 0.000 2.553 469 K HA 0.522 4.842 4.320 -0.001 0.000 0.250 469 K C -1.791 174.701 176.600 -0.180 0.000 0.953 469 K CA -0.478 55.724 56.287 -0.140 0.000 0.800 469 K CB 2.265 34.685 32.500 -0.134 0.000 1.243 469 K HN 0.038 nan 8.250 nan 0.000 0.435 470 S N 3.106 118.630 115.700 -0.295 0.000 2.536 470 S HA 0.584 5.054 4.470 -0.001 0.000 0.287 470 S C -1.669 172.725 174.600 -0.344 0.000 1.101 470 S CA -0.533 57.538 58.200 -0.215 0.000 0.950 470 S CB 0.540 63.680 63.200 -0.100 0.000 1.056 470 S HN 0.455 nan 8.310 nan 0.000 0.481 471 Y N 2.074 122.434 120.300 0.100 0.000 2.387 471 Y HA 0.474 5.024 4.550 -0.001 0.000 0.336 471 Y C 0.964 177.020 175.900 0.259 0.000 1.067 471 Y CA -0.664 57.538 58.100 0.169 0.000 1.114 471 Y CB 1.683 40.278 38.460 0.224 0.000 1.208 471 Y HN 0.724 nan 8.280 nan 0.000 0.458 472 S N 1.502 117.405 115.700 0.339 0.000 2.617 472 S HA 0.142 4.612 4.470 -0.001 0.000 0.269 472 S C 0.555 175.396 174.600 0.402 0.000 1.292 472 S CA -0.573 57.821 58.200 0.323 0.000 1.010 472 S CB 0.501 63.816 63.200 0.192 0.000 0.944 472 S HN 0.660 nan 8.310 nan 0.000 0.536 473 F N 1.205 121.289 119.950 0.224 0.000 2.451 473 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 473 F C 1.647 177.457 175.800 0.016 0.000 1.101 473 F CA 1.081 59.124 58.000 0.072 0.000 1.436 473 F CB -0.387 38.614 39.000 0.002 0.000 1.074 473 F HN 0.650 nan 8.300 nan 0.000 0.553 474 D N 0.068 120.531 120.400 0.106 0.000 2.117 474 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 474 D C 2.016 178.287 176.300 -0.047 0.000 0.982 474 D CA 1.334 55.336 54.000 0.003 0.000 0.828 474 D CB -0.257 40.572 40.800 0.048 0.000 0.967 474 D HN 0.461 nan 8.370 nan 0.000 0.464 475 E N 0.487 120.707 120.200 0.033 0.000 2.106 475 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 475 E C 2.379 178.948 176.600 -0.051 0.000 0.984 475 E CA 0.384 56.814 56.400 0.050 0.000 0.806 475 E CB 0.179 30.005 29.700 0.211 0.000 0.750 475 E HN 0.061 nan 8.360 nan 0.000 0.458 476 V N 1.451 121.291 119.914 -0.123 0.000 2.255 476 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 476 V C 2.276 178.123 176.094 -0.412 0.000 1.051 476 V CA 1.936 64.062 62.300 -0.290 0.000 1.018 476 V CB -0.520 31.009 31.823 -0.490 0.000 0.641 476 V HN 0.201 nan 8.190 nan 0.000 0.445 477 R N -0.052 120.118 120.500 -0.551 0.000 2.096 477 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 477 R C 2.426 178.558 176.300 -0.280 0.000 1.127 477 R CA 1.736 57.551 56.100 -0.474 0.000 0.968 477 R CB -0.352 29.669 30.300 -0.465 0.000 0.861 477 R HN 0.518 nan 8.270 nan 0.000 0.440 478 K N 0.712 120.994 120.400 -0.197 0.000 2.025 478 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 478 K C 1.618 178.155 176.600 -0.105 0.000 1.049 478 K CA 1.494 57.708 56.287 -0.122 0.000 0.933 478 K CB 0.043 32.502 32.500 -0.069 0.000 0.714 478 K HN 0.054 nan 8.250 nan 0.000 0.438 479 N N 0.593 119.231 118.700 -0.104 0.000 2.223 479 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 479 N C 1.192 176.647 175.510 -0.091 0.000 1.016 479 N CA 1.305 54.310 53.050 -0.074 0.000 0.863 479 N CB -0.151 38.292 38.487 -0.074 0.000 0.983 479 N HN 0.311 nan 8.380 nan 0.000 0.429 480 A N 0.981 123.711 122.820 -0.151 0.000 2.307 480 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 480 A C 0.747 178.235 177.584 -0.161 0.000 1.228 480 A CA -0.343 51.598 52.037 -0.159 0.000 0.857 480 A CB -0.434 18.427 19.000 -0.231 0.000 0.897 480 A HN 0.461 nan 8.150 nan 0.000 0.495 481 Q N -0.085 119.628 119.800 -0.144 0.000 2.432 481 Q HA 0.398 4.737 4.340 -0.001 0.000 0.264 481 Q C -0.451 175.485 176.000 -0.107 0.000 1.035 481 Q CA -0.237 55.483 55.803 -0.139 0.000 0.908 481 Q CB 0.401 29.072 28.738 -0.112 0.000 1.280 481 Q HN 0.387 nan 8.270 nan 0.000 0.455 482 L N 1.594 122.751 121.223 -0.110 0.000 2.464 482 L HA 0.131 4.471 4.340 -0.001 0.000 0.264 482 L C 0.645 177.485 176.870 -0.051 0.000 1.199 482 L CA -0.509 54.285 54.840 -0.078 0.000 0.818 482 L CB 0.304 42.315 42.059 -0.082 0.000 1.102 482 L HN 0.784 nan 8.230 nan 0.000 0.473 483 N N 2.069 120.750 118.700 -0.032 0.000 2.420 483 N HA 0.099 4.838 4.740 -0.001 0.000 0.249 483 N C 0.575 176.074 175.510 -0.019 0.000 1.033 483 N CA -0.512 52.528 53.050 -0.017 0.000 0.944 483 N CB 1.517 40.003 38.487 -0.002 0.000 1.113 483 N HN 0.541 nan 8.380 nan 0.000 0.502 484 M N 2.244 121.833 119.600 -0.019 0.000 2.213 484 M HA 0.033 4.513 4.480 -0.001 0.000 0.263 484 M C 0.212 176.504 176.300 -0.014 0.000 1.062 484 M CA 0.922 56.210 55.300 -0.019 0.000 1.105 484 M CB -0.760 31.829 32.600 -0.018 0.000 1.385 484 M HN 0.510 nan 8.290 nan 0.000 0.417 485 E N 0.000 120.195 120.200 -0.008 0.000 2.725 485 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 485 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 485 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440