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 1zt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFHT AVSRPGLGKP RFISVGYVDD TQFVRFDSDA ENPRYEPRVR DATA SEQUENCE WMEQVEPEYW ERNTQIAKGN EQIFRVNLRT ALRYYNQSAG GSHTFQRMYG DATA SEQUENCE cEVGSDWRLL RGYEQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GDAERDRAYL EGTcVEWLRR YLQLGNATLP RTDSPKAHVT RHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.628 174.900 -0.453 0.000 0.946 1 G CA 0.000 44.947 45.100 -0.255 0.000 0.502 2 P HA 0.506 nan 4.420 nan 0.000 0.284 2 P C -0.964 176.014 177.300 -0.536 0.000 1.253 2 P CA -0.112 62.756 63.100 -0.387 0.000 0.800 2 P CB 1.545 33.116 31.700 -0.215 0.000 0.961 3 H N -0.249 118.804 119.070 -0.028 0.000 2.960 3 H HA 0.654 5.211 4.556 0.001 0.000 0.303 3 H C -0.116 175.256 175.328 0.073 0.000 1.412 3 H CA -0.512 55.563 56.048 0.046 0.000 1.227 3 H CB 1.924 31.725 29.762 0.065 0.000 1.912 3 H HN 0.598 nan 8.280 nan 0.000 0.583 4 S N 0.295 116.159 115.700 0.273 0.000 2.587 4 S HA 0.480 4.950 4.470 0.001 0.000 0.269 4 S C -1.857 172.853 174.600 0.184 0.000 1.154 4 S CA -0.903 57.420 58.200 0.206 0.000 0.824 4 S CB 2.100 65.414 63.200 0.190 0.000 1.118 4 S HN 0.410 nan 8.310 nan 0.000 0.462 5 L N 1.028 122.342 121.223 0.153 0.000 2.376 5 L HA 0.764 5.104 4.340 0.001 0.000 0.275 5 L C -0.855 175.997 176.870 -0.030 0.000 0.987 5 L CA -0.210 54.677 54.840 0.078 0.000 0.828 5 L CB 1.302 43.467 42.059 0.177 0.000 1.249 5 L HN 0.867 nan 8.230 nan 0.000 0.409 6 R N 4.509 124.907 120.500 -0.169 0.000 2.564 6 R HA 0.517 4.858 4.340 0.001 0.000 0.284 6 R C -1.827 174.166 176.300 -0.513 0.000 1.031 6 R CA -0.721 55.185 56.100 -0.323 0.000 0.904 6 R CB 2.157 32.351 30.300 -0.177 0.000 1.199 6 R HN 0.526 nan 8.270 nan 0.000 0.443 7 Y N 1.785 121.756 120.300 -0.549 0.000 2.446 7 Y HA 0.500 5.050 4.550 0.001 0.000 0.345 7 Y C -0.448 175.116 175.900 -0.560 0.000 0.984 7 Y CA -0.832 57.066 58.100 -0.338 0.000 1.058 7 Y CB 1.617 39.886 38.460 -0.319 0.000 1.220 7 Y HN 0.385 nan 8.280 nan 0.000 0.455 8 F N 1.904 122.003 119.950 0.249 0.000 2.460 8 F HA 0.419 4.947 4.527 0.001 0.000 0.341 8 F C -0.065 175.878 175.800 0.239 0.000 1.130 8 F CA -0.801 57.294 58.000 0.158 0.000 0.962 8 F CB 0.950 40.009 39.000 0.099 0.000 1.171 8 F HN 0.487 nan 8.300 nan 0.000 0.436 9 H N 1.475 120.607 119.070 0.103 0.000 2.467 9 H HA 0.593 5.150 4.556 0.001 0.000 0.331 9 H C -0.659 174.516 175.328 -0.256 0.000 1.120 9 H CA -0.864 55.083 56.048 -0.169 0.000 1.270 9 H CB 1.760 31.469 29.762 -0.088 0.000 1.466 9 H HN 0.469 nan 8.280 nan 0.000 0.504 10 T N 1.907 116.265 114.554 -0.328 0.000 3.050 10 T HA 0.473 4.824 4.350 0.001 0.000 0.310 10 T C -0.689 173.864 174.700 -0.245 0.000 0.978 10 T CA -0.791 61.186 62.100 -0.204 0.000 1.013 10 T CB 1.169 69.969 68.868 -0.112 0.000 1.000 10 T HN 0.697 nan 8.240 nan 0.000 0.447 11 A N 2.769 125.536 122.820 -0.088 0.000 2.318 11 A HA 0.866 5.187 4.320 0.001 0.000 0.317 11 A C -0.032 177.637 177.584 0.141 0.000 1.159 11 A CA -0.873 51.228 52.037 0.108 0.000 0.799 11 A CB 0.876 20.043 19.000 0.278 0.000 1.194 11 A HN 1.117 nan 8.150 nan 0.000 0.479 12 V N 1.222 121.203 119.914 0.112 0.000 2.487 12 V HA 0.789 4.910 4.120 0.001 0.000 0.298 12 V C -0.042 176.115 176.094 0.105 0.000 1.028 12 V CA -0.463 61.886 62.300 0.081 0.000 0.860 12 V CB 1.062 32.899 31.823 0.024 0.000 0.991 12 V HN 0.930 nan 8.190 nan 0.000 0.427 13 S N 4.983 120.753 115.700 0.117 0.000 2.565 13 S HA 0.727 5.197 4.470 0.001 0.000 0.274 13 S C 0.063 174.708 174.600 0.075 0.000 1.309 13 S CA -0.865 57.409 58.200 0.124 0.000 1.043 13 S CB 0.826 64.132 63.200 0.176 0.000 0.939 13 S HN 1.129 nan 8.310 nan 0.000 0.504 14 R N -0.352 120.188 120.500 0.067 0.000 2.734 14 R HA 0.424 4.765 4.340 0.001 0.000 0.268 14 R C -3.527 172.798 176.300 0.041 0.000 1.785 14 R CA -1.641 54.482 56.100 0.040 0.000 1.461 14 R CB 0.082 30.399 30.300 0.028 0.000 1.308 14 R HN 0.302 nan 8.270 nan 0.000 0.586 15 P HA 0.146 nan 4.420 nan 0.000 0.271 15 P C 0.910 178.228 177.300 0.029 0.000 1.218 15 P CA 1.090 64.216 63.100 0.043 0.000 0.780 15 P CB 1.307 33.038 31.700 0.052 0.000 0.901 16 G N 1.736 110.553 108.800 0.027 0.000 2.708 16 G HA2 -0.298 3.663 3.960 0.001 0.000 0.229 16 G HA3 -0.298 3.663 3.960 0.001 0.000 0.229 16 G C 0.399 175.310 174.900 0.018 0.000 1.236 16 G CA 0.081 45.193 45.100 0.020 0.000 0.749 16 G HN 0.475 nan 8.290 nan 0.000 0.515 17 L N 2.816 124.050 121.223 0.018 0.000 2.737 17 L HA 0.571 4.912 4.340 0.001 0.000 0.236 17 L C 1.673 178.556 176.870 0.021 0.000 1.219 17 L CA 1.340 56.190 54.840 0.016 0.000 1.021 17 L CB -0.308 41.758 42.059 0.011 0.000 1.291 17 L HN 1.652 nan 8.230 nan 0.000 0.470 18 G N -0.457 108.359 108.800 0.026 0.000 2.568 18 G HA2 -0.236 3.725 3.960 0.001 0.000 0.222 18 G HA3 -0.236 3.725 3.960 0.001 0.000 0.222 18 G C -0.127 174.798 174.900 0.042 0.000 1.321 18 G CA -0.706 44.412 45.100 0.030 0.000 0.893 18 G HN 0.209 nan 8.290 nan 0.000 0.569 19 K N 1.764 122.192 120.400 0.047 0.000 2.154 19 K HA 0.514 4.835 4.320 0.001 0.000 0.264 19 K C -2.084 174.563 176.600 0.078 0.000 1.008 19 K CA -1.159 55.166 56.287 0.063 0.000 0.937 19 K CB 0.590 33.127 32.500 0.062 0.000 1.002 19 K HN 0.324 nan 8.250 nan 0.000 0.469 20 P HA -0.126 nan 4.420 nan 0.000 0.266 20 P C -0.802 176.581 177.300 0.137 0.000 1.186 20 P CA 0.324 63.500 63.100 0.128 0.000 0.767 20 P CB 0.457 32.261 31.700 0.174 0.000 0.820 21 R N 3.418 123.992 120.500 0.123 0.000 2.207 21 R HA 0.327 4.668 4.340 0.001 0.000 0.334 21 R C -1.016 175.383 176.300 0.165 0.000 1.013 21 R CA -0.587 55.581 56.100 0.113 0.000 0.858 21 R CB -0.306 30.022 30.300 0.046 0.000 1.094 21 R HN 0.402 nan 8.270 nan 0.000 0.457 22 F N 5.537 125.519 119.950 0.053 0.000 2.422 22 F HA 0.538 5.066 4.527 0.001 0.000 0.333 22 F C -0.448 175.387 175.800 0.059 0.000 1.095 22 F CA -0.739 57.300 58.000 0.066 0.000 1.038 22 F CB 0.943 40.027 39.000 0.140 0.000 1.156 22 F HN 0.369 nan 8.300 nan 0.000 0.483 23 I N 5.136 125.266 120.570 -0.733 0.000 2.560 23 I HA 0.157 4.328 4.170 0.001 0.000 0.283 23 I C -0.873 174.888 176.117 -0.593 0.000 1.115 23 I CA -0.495 60.540 61.300 -0.443 0.000 1.066 23 I CB 1.677 39.535 38.000 -0.237 0.000 1.221 23 I HN 0.544 nan 8.210 nan 0.000 0.450 24 S N 5.368 120.864 115.700 -0.340 0.000 2.617 24 S HA 0.828 5.298 4.470 0.001 0.000 0.283 24 S C -0.832 173.795 174.600 0.046 0.000 1.189 24 S CA -0.306 57.839 58.200 -0.090 0.000 1.036 24 S CB 1.718 64.949 63.200 0.052 0.000 1.014 24 S HN 0.368 nan 8.310 nan 0.000 0.522 25 V N 2.941 122.979 119.914 0.206 0.000 2.697 25 V HA 0.584 4.705 4.120 0.001 0.000 0.300 25 V C 0.571 176.887 176.094 0.371 0.000 1.115 25 V CA -0.396 61.998 62.300 0.157 0.000 0.912 25 V CB 1.655 33.559 31.823 0.135 0.000 1.024 25 V HN 1.103 nan 8.190 nan 0.000 0.431 26 G N 2.753 111.633 108.800 0.133 0.000 2.477 26 G HA2 0.641 4.602 3.960 0.001 0.000 0.304 26 G HA3 0.641 4.602 3.960 0.001 0.000 0.304 26 G C -1.698 173.357 174.900 0.258 0.000 1.175 26 G CA -0.300 44.916 45.100 0.194 0.000 0.907 26 G HN 0.557 nan 8.290 nan 0.000 0.509 27 Y N -0.573 120.013 120.300 0.477 0.000 2.313 27 Y HA 0.262 4.812 4.550 0.001 0.000 0.320 27 Y C -0.358 175.669 175.900 0.213 0.000 1.171 27 Y CA -0.658 57.684 58.100 0.403 0.000 1.093 27 Y CB 2.335 41.027 38.460 0.388 0.000 1.224 27 Y HN 0.393 nan 8.280 nan 0.000 0.421 28 V N 5.290 125.338 119.914 0.223 0.000 2.368 28 V HA 0.255 4.376 4.120 0.001 0.000 0.266 28 V C 0.078 176.323 176.094 0.252 0.000 1.045 28 V CA -0.264 62.086 62.300 0.083 0.000 0.899 28 V CB 0.355 32.148 31.823 -0.051 0.000 1.006 28 V HN 0.982 nan 8.190 nan 0.000 0.470 29 D N 3.291 123.858 120.400 0.278 0.000 4.230 29 D HA -0.232 4.409 4.640 0.001 0.000 0.136 29 D C 0.779 177.308 176.300 0.383 0.000 0.802 29 D CA 1.752 55.953 54.000 0.335 0.000 1.112 29 D CB -0.484 40.553 40.800 0.394 0.000 0.557 29 D HN 0.677 nan 8.370 nan 0.000 0.557 30 D N 0.255 120.918 120.400 0.438 0.000 2.389 30 D HA 0.051 4.692 4.640 0.001 0.000 0.206 30 D C 0.154 176.778 176.300 0.540 0.000 1.055 30 D CA 0.402 54.678 54.000 0.461 0.000 0.856 30 D CB 0.358 41.465 40.800 0.513 0.000 0.957 30 D HN 0.105 nan 8.370 nan 0.000 0.509 31 T N 1.690 116.490 114.554 0.410 0.000 2.870 31 T HA 0.052 4.403 4.350 0.001 0.000 0.300 31 T C 0.173 175.010 174.700 0.228 0.000 0.989 31 T CA 0.064 62.339 62.100 0.292 0.000 1.139 31 T CB 1.768 70.789 68.868 0.256 0.000 0.920 31 T HN -0.022 nan 8.240 nan 0.000 0.537 32 Q N 2.419 122.159 119.800 -0.101 0.000 2.256 32 Q HA 0.338 4.679 4.340 0.001 0.000 0.254 32 Q C -0.078 175.825 176.000 -0.160 0.000 0.916 32 Q CA -0.522 54.957 55.803 -0.541 0.000 0.932 32 Q CB 0.420 28.639 28.738 -0.865 0.000 1.207 32 Q HN 0.813 nan 8.270 nan 0.000 0.426 33 F N 3.134 122.867 119.950 -0.362 0.000 2.740 33 F HA 0.310 4.838 4.527 0.001 0.000 0.304 33 F C -0.320 175.286 175.800 -0.324 0.000 1.098 33 F CA -0.144 57.601 58.000 -0.425 0.000 1.258 33 F CB 0.153 38.856 39.000 -0.494 0.000 1.061 33 F HN 0.208 nan 8.300 nan 0.000 0.598 34 V N 0.153 119.592 119.914 -0.793 0.000 3.181 34 V HA 0.902 5.023 4.120 0.001 0.000 0.307 34 V C -1.108 174.676 176.094 -0.516 0.000 1.310 34 V CA -0.988 60.925 62.300 -0.644 0.000 1.067 34 V CB 1.879 33.239 31.823 -0.771 0.000 1.081 34 V HN 0.681 nan 8.190 nan 0.000 0.453 35 R N 0.458 120.606 120.500 -0.587 0.000 2.690 35 R HA 0.802 5.142 4.340 0.001 0.000 0.269 35 R C -2.335 173.697 176.300 -0.448 0.000 1.037 35 R CA -0.536 55.307 56.100 -0.428 0.000 0.877 35 R CB 1.540 31.675 30.300 -0.275 0.000 1.255 35 R HN 1.312 nan 8.270 nan 0.000 0.467 36 F N 1.864 121.614 119.950 -0.333 0.000 2.588 36 F HA 0.467 4.995 4.527 0.001 0.000 0.318 36 F C -1.826 173.937 175.800 -0.061 0.000 1.155 36 F CA -0.559 57.367 58.000 -0.124 0.000 0.967 36 F CB 2.373 41.429 39.000 0.093 0.000 1.236 36 F HN 0.750 nan 8.300 nan 0.000 0.455 37 D N 3.217 123.207 120.400 -0.683 0.000 2.358 37 D HA 0.162 4.802 4.640 0.001 0.000 0.253 37 D C 0.653 176.635 176.300 -0.530 0.000 1.288 37 D CA 0.140 53.871 54.000 -0.448 0.000 0.950 37 D CB 1.611 42.253 40.800 -0.264 0.000 1.197 37 D HN 0.495 nan 8.370 nan 0.000 0.550 38 S N 2.038 117.510 115.700 -0.380 0.000 2.484 38 S HA -0.223 4.248 4.470 0.001 0.000 0.250 38 S C 0.969 175.509 174.600 -0.099 0.000 0.995 38 S CA 0.596 58.701 58.200 -0.159 0.000 0.967 38 S CB -0.115 63.161 63.200 0.125 0.000 0.752 38 S HN 0.533 nan 8.310 nan 0.000 0.517 39 D N 2.148 122.481 120.400 -0.112 0.000 2.982 39 D HA 0.486 5.126 4.640 0.001 0.000 0.238 39 D C 0.065 176.306 176.300 -0.098 0.000 1.168 39 D CA 0.302 54.254 54.000 -0.080 0.000 0.947 39 D CB -0.382 40.373 40.800 -0.075 0.000 1.147 39 D HN 0.594 nan 8.370 nan 0.000 0.450 40 A N 0.798 123.559 122.820 -0.098 0.000 2.593 40 A HA 0.407 4.727 4.320 0.001 0.000 0.290 40 A C 0.697 178.243 177.584 -0.063 0.000 1.126 40 A CA -0.633 51.344 52.037 -0.101 0.000 0.695 40 A CB 1.153 20.057 19.000 -0.160 0.000 1.290 40 A HN 0.085 nan 8.150 nan 0.000 0.414 41 E N 1.060 121.228 120.200 -0.054 0.000 2.000 41 E HA -0.087 4.264 4.350 0.001 0.000 0.199 41 E C 0.074 176.663 176.600 -0.018 0.000 1.011 41 E CA 1.675 58.055 56.400 -0.032 0.000 0.836 41 E CB -0.001 29.680 29.700 -0.032 0.000 0.778 41 E HN 0.539 nan 8.360 nan 0.000 0.462 42 N N 1.559 120.251 118.700 -0.015 0.000 2.664 42 N HA 0.246 4.987 4.740 0.001 0.000 0.257 42 N C -2.723 172.794 175.510 0.010 0.000 1.108 42 N CA -1.119 51.938 53.050 0.011 0.000 0.822 42 N CB 1.661 40.161 38.487 0.021 0.000 1.199 42 N HN -0.003 nan 8.380 nan 0.000 0.529 43 P HA 0.020 nan 4.420 nan 0.000 0.267 43 P C -0.247 177.124 177.300 0.119 0.000 1.201 43 P CA 0.360 63.407 63.100 -0.089 0.000 0.775 43 P CB 0.697 32.230 31.700 -0.279 0.000 0.854 44 R N 0.308 120.879 120.500 0.118 0.000 2.712 44 R HA 0.348 4.688 4.340 0.001 0.000 0.272 44 R C -1.278 175.274 176.300 0.420 0.000 1.032 44 R CA -0.996 55.327 56.100 0.371 0.000 0.874 44 R CB 0.354 30.790 30.300 0.227 0.000 1.256 44 R HN 0.227 nan 8.270 nan 0.000 0.468 45 Y N 1.350 121.897 120.300 0.413 0.000 2.650 45 Y HA 0.061 4.611 4.550 0.001 0.000 0.331 45 Y C -0.117 175.975 175.900 0.319 0.000 1.165 45 Y CA 1.111 59.457 58.100 0.410 0.000 1.473 45 Y CB 0.782 39.487 38.460 0.408 0.000 1.224 45 Y HN 0.520 nan 8.280 nan 0.000 0.533 46 E N 6.949 127.187 120.200 0.063 0.000 2.336 46 E HA 0.373 4.724 4.350 0.001 0.000 0.267 46 E C -2.520 174.009 176.600 -0.119 0.000 0.906 46 E CA -2.324 53.956 56.400 -0.200 0.000 0.781 46 E CB 1.617 31.183 29.700 -0.222 0.000 1.261 46 E HN 0.325 nan 8.360 nan 0.000 0.436 47 P HA 0.157 nan 4.420 nan 0.000 0.274 47 P C -0.309 176.873 177.300 -0.196 0.000 1.256 47 P CA -0.318 62.739 63.100 -0.071 0.000 0.795 47 P CB 0.816 32.452 31.700 -0.107 0.000 1.038 48 R N -0.175 120.181 120.500 -0.240 0.000 2.616 48 R HA 0.323 4.663 4.340 0.001 0.000 0.427 48 R C -0.451 175.700 176.300 -0.247 0.000 1.030 48 R CA -0.181 55.778 56.100 -0.236 0.000 1.133 48 R CB 0.090 30.240 30.300 -0.250 0.000 1.444 48 R HN 0.405 nan 8.270 nan 0.000 0.578 49 V N -2.835 116.888 119.914 -0.320 0.000 3.048 49 V HA 0.432 4.552 4.120 0.001 0.000 0.303 49 V C 0.927 176.861 176.094 -0.267 0.000 1.214 49 V CA -1.224 60.870 62.300 -0.343 0.000 0.984 49 V CB 2.656 34.070 31.823 -0.682 0.000 1.054 49 V HN -0.163 nan 8.190 nan 0.000 0.430 50 R N 2.035 122.477 120.500 -0.096 0.000 2.200 50 R HA -0.041 4.300 4.340 0.001 0.000 0.234 50 R C 1.861 178.215 176.300 0.091 0.000 1.127 50 R CA 2.626 58.727 56.100 0.003 0.000 0.989 50 R CB -0.146 30.187 30.300 0.054 0.000 0.869 50 R HN 0.940 nan 8.270 nan 0.000 0.459 51 W N -1.986 119.356 121.300 0.070 0.000 2.436 51 W HA -0.055 4.606 4.660 0.001 0.000 0.284 51 W C 0.794 177.391 176.519 0.131 0.000 1.225 51 W CA 0.318 57.716 57.345 0.088 0.000 1.271 51 W CB -0.515 28.991 29.460 0.076 0.000 1.114 51 W HN -0.011 nan 8.180 nan 0.000 0.559 52 M N 1.574 121.104 119.600 -0.117 0.000 2.557 52 M HA -0.058 4.423 4.480 0.001 0.000 0.259 52 M C 1.833 178.289 176.300 0.260 0.000 1.086 52 M CA 0.997 56.317 55.300 0.034 0.000 1.096 52 M CB -1.105 31.423 32.600 -0.120 0.000 1.424 52 M HN 0.180 nan 8.290 nan 0.000 0.488 53 E N 0.775 121.069 120.200 0.155 0.000 2.333 53 E HA -0.213 4.138 4.350 0.001 0.000 0.198 53 E C 1.735 178.452 176.600 0.196 0.000 1.007 53 E CA 0.792 57.279 56.400 0.145 0.000 0.845 53 E CB 0.194 29.923 29.700 0.047 0.000 0.766 53 E HN 0.696 nan 8.360 nan 0.000 0.507 54 Q N 0.155 120.083 119.800 0.213 0.000 2.392 54 Q HA 0.029 4.369 4.340 0.001 0.000 0.203 54 Q C 0.845 176.964 176.000 0.198 0.000 0.917 54 Q CA 0.171 56.087 55.803 0.189 0.000 0.939 54 Q CB 0.016 28.860 28.738 0.176 0.000 1.063 54 Q HN 0.103 nan 8.270 nan 0.000 0.516 55 V N 0.813 120.859 119.914 0.220 0.000 2.924 55 V HA 0.085 4.206 4.120 0.001 0.000 0.305 55 V C 0.407 176.629 176.094 0.214 0.000 1.073 55 V CA -1.116 61.267 62.300 0.139 0.000 1.098 55 V CB 0.926 32.653 31.823 -0.161 0.000 1.000 55 V HN 0.346 nan 8.190 nan 0.000 0.484 56 E N 3.361 123.668 120.200 0.177 0.000 2.529 56 E HA 0.008 4.358 4.350 0.001 0.000 0.259 56 E C -2.210 174.561 176.600 0.285 0.000 0.966 56 E CA -1.200 55.324 56.400 0.206 0.000 0.937 56 E CB 0.148 29.954 29.700 0.175 0.000 0.923 56 E HN 0.584 nan 8.360 nan 0.000 0.468 57 P HA -0.191 nan 4.420 nan 0.000 0.222 57 P C 1.102 178.612 177.300 0.351 0.000 1.147 57 P CA 1.720 65.075 63.100 0.426 0.000 0.790 57 P CB 0.095 31.959 31.700 0.273 0.000 0.780 58 E N -1.220 119.115 120.200 0.226 0.000 2.160 58 E HA -0.290 4.061 4.350 0.001 0.000 0.195 58 E C 1.827 178.502 176.600 0.124 0.000 0.991 58 E CA 0.958 57.454 56.400 0.159 0.000 0.810 58 E CB -1.542 28.231 29.700 0.122 0.000 0.742 58 E HN 0.256 nan 8.360 nan 0.000 0.466 59 Y N 0.640 120.914 120.300 -0.043 0.000 2.139 59 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 59 Y C 1.517 177.192 175.900 -0.375 0.000 1.179 59 Y CA 2.132 60.067 58.100 -0.275 0.000 1.161 59 Y CB -0.252 37.912 38.460 -0.494 0.000 0.970 59 Y HN 0.093 nan 8.280 nan 0.000 0.511 60 W N -0.027 121.389 121.300 0.193 0.000 2.441 60 W HA -0.046 4.615 4.660 0.001 0.000 0.302 60 W C 2.472 178.986 176.519 -0.008 0.000 1.191 60 W CA 0.790 58.208 57.345 0.122 0.000 1.327 60 W CB -0.702 28.882 29.460 0.207 0.000 1.128 60 W HN -0.125 nan 8.180 nan 0.000 0.522 61 E N 1.018 121.351 120.200 0.222 0.000 2.114 61 E HA -0.263 4.088 4.350 0.001 0.000 0.199 61 E C 2.059 178.642 176.600 -0.029 0.000 1.008 61 E CA 1.540 57.998 56.400 0.097 0.000 0.810 61 E CB -0.340 29.414 29.700 0.089 0.000 0.739 61 E HN 0.286 nan 8.360 nan 0.000 0.456 62 R N 0.223 120.654 120.500 -0.116 0.000 2.070 62 R HA -0.072 4.269 4.340 0.001 0.000 0.232 62 R C 2.036 178.131 176.300 -0.342 0.000 1.138 62 R CA 1.615 57.587 56.100 -0.214 0.000 0.936 62 R CB -0.126 30.023 30.300 -0.253 0.000 0.839 62 R HN 0.119 nan 8.270 nan 0.000 0.429 63 N N -0.469 117.898 118.700 -0.554 0.000 2.459 63 N HA -0.083 4.657 4.740 0.001 0.000 0.181 63 N C 1.240 176.391 175.510 -0.598 0.000 1.046 63 N CA 1.358 53.889 53.050 -0.867 0.000 0.904 63 N CB 0.119 37.568 38.487 -1.731 0.000 0.964 63 N HN 0.328 nan 8.380 nan 0.000 0.444 64 T N 1.097 115.515 114.554 -0.228 0.000 2.809 64 T HA -0.030 4.321 4.350 0.001 0.000 0.260 64 T C 1.881 176.476 174.700 -0.175 0.000 1.039 64 T CA 0.798 62.872 62.100 -0.044 0.000 1.141 64 T CB 0.039 68.988 68.868 0.135 0.000 0.869 64 T HN 0.152 nan 8.240 nan 0.000 0.437 65 Q N 0.492 120.204 119.800 -0.147 0.000 2.123 65 Q HA 0.146 4.487 4.340 0.001 0.000 0.199 65 Q C 2.416 178.291 176.000 -0.209 0.000 0.966 65 Q CA 0.823 56.540 55.803 -0.142 0.000 0.845 65 Q CB -0.427 28.255 28.738 -0.093 0.000 0.907 65 Q HN 0.525 nan 8.270 nan 0.000 0.439 66 I N 0.632 121.047 120.570 -0.259 0.000 2.226 66 I HA -0.268 3.903 4.170 0.001 0.000 0.245 66 I C 2.263 178.192 176.117 -0.313 0.000 1.100 66 I CA 1.148 62.286 61.300 -0.271 0.000 1.374 66 I CB -0.281 37.539 38.000 -0.301 0.000 1.057 66 I HN 0.076 nan 8.210 nan 0.000 0.413 67 A N 0.296 122.861 122.820 -0.425 0.000 1.897 67 A HA -0.179 4.142 4.320 0.001 0.000 0.215 67 A C 2.298 179.484 177.584 -0.664 0.000 1.181 67 A CA 1.235 52.952 52.037 -0.533 0.000 0.620 67 A CB -0.396 18.160 19.000 -0.740 0.000 0.821 67 A HN 0.244 nan 8.150 nan 0.000 0.443 68 K N -0.590 119.446 120.400 -0.607 0.000 2.113 68 K HA -0.175 4.146 4.320 0.001 0.000 0.208 68 K C 2.074 178.515 176.600 -0.266 0.000 1.047 68 K CA 1.233 57.330 56.287 -0.317 0.000 0.928 68 K CB -0.462 31.951 32.500 -0.145 0.000 0.716 68 K HN 0.499 nan 8.250 nan 0.000 0.446 69 G N 1.707 110.353 108.800 -0.256 0.000 2.484 69 G HA2 -0.274 3.687 3.960 0.001 0.000 0.215 69 G HA3 -0.274 3.687 3.960 0.001 0.000 0.215 69 G C 1.267 176.019 174.900 -0.248 0.000 1.219 69 G CA 0.772 45.747 45.100 -0.209 0.000 0.791 69 G HN 0.234 nan 8.290 nan 0.000 0.550 70 N N 0.712 119.241 118.700 -0.286 0.000 2.137 70 N HA -0.124 4.617 4.740 0.001 0.000 0.190 70 N C 2.043 177.253 175.510 -0.501 0.000 1.017 70 N CA 1.354 54.249 53.050 -0.258 0.000 0.859 70 N CB -0.399 38.037 38.487 -0.085 0.000 1.002 70 N HN 0.687 nan 8.380 nan 0.000 0.428 71 E N 0.628 120.251 120.200 -0.962 0.000 2.051 71 E HA -0.196 4.155 4.350 0.001 0.000 0.192 71 E C 1.457 177.857 176.600 -0.334 0.000 0.991 71 E CA 0.956 56.694 56.400 -1.105 0.000 0.799 71 E CB 0.126 29.431 29.700 -0.659 0.000 0.748 71 E HN 0.200 nan 8.360 nan 0.000 0.449 72 Q N 0.207 119.871 119.800 -0.227 0.000 2.167 72 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 72 Q C 2.284 178.231 176.000 -0.089 0.000 0.970 72 Q CA 0.846 56.586 55.803 -0.104 0.000 0.855 72 Q CB -0.091 28.592 28.738 -0.092 0.000 0.911 72 Q HN 0.448 nan 8.270 nan 0.000 0.438 73 I N -0.577 119.909 120.570 -0.139 0.000 2.439 73 I HA -0.209 3.962 4.170 0.001 0.000 0.251 73 I C 1.606 177.615 176.117 -0.180 0.000 1.139 73 I CA 0.790 61.991 61.300 -0.166 0.000 1.438 73 I CB -0.094 37.777 38.000 -0.215 0.000 1.085 73 I HN 0.052 nan 8.210 nan 0.000 0.427 74 F N 0.551 120.457 119.950 -0.073 0.000 2.558 74 F HA -0.021 4.506 4.527 0.001 0.000 0.298 74 F C 2.380 178.230 175.800 0.083 0.000 1.119 74 F CA 0.606 58.626 58.000 0.033 0.000 1.451 74 F CB -0.061 39.056 39.000 0.195 0.000 1.091 74 F HN -0.098 nan 8.300 nan 0.000 0.563 75 R N -0.342 120.271 120.500 0.189 0.000 2.115 75 R HA -0.088 4.253 4.340 0.001 0.000 0.230 75 R C 1.983 178.338 176.300 0.092 0.000 1.111 75 R CA 1.456 57.645 56.100 0.148 0.000 0.976 75 R CB -0.819 29.534 30.300 0.088 0.000 0.870 75 R HN 0.241 nan 8.270 nan 0.000 0.445 76 V N 1.535 121.462 119.914 0.022 0.000 2.488 76 V HA -0.135 3.986 4.120 0.001 0.000 0.246 76 V C 1.680 177.744 176.094 -0.050 0.000 1.046 76 V CA 1.401 63.684 62.300 -0.029 0.000 1.053 76 V CB -0.537 31.244 31.823 -0.069 0.000 0.679 76 V HN 0.222 nan 8.190 nan 0.000 0.458 77 N N 0.472 119.127 118.700 -0.074 0.000 2.244 77 N HA -0.034 4.706 4.740 0.001 0.000 0.183 77 N C 1.741 177.382 175.510 0.217 0.000 1.016 77 N CA 1.140 54.136 53.050 -0.092 0.000 0.866 77 N CB -0.317 37.901 38.487 -0.449 0.000 0.980 77 N HN 0.414 nan 8.380 nan 0.000 0.430 78 L N 0.355 121.774 121.223 0.326 0.000 2.044 78 L HA -0.074 4.267 4.340 0.001 0.000 0.205 78 L C 2.430 179.387 176.870 0.145 0.000 1.075 78 L CA 0.958 56.033 54.840 0.391 0.000 0.747 78 L CB -0.218 42.073 42.059 0.387 0.000 0.903 78 L HN 0.088 nan 8.230 nan 0.000 0.435 79 R N -0.285 120.254 120.500 0.065 0.000 2.148 79 R HA -0.080 4.261 4.340 0.001 0.000 0.223 79 R C 1.885 178.126 176.300 -0.099 0.000 1.088 79 R CA 1.763 57.860 56.100 -0.005 0.000 0.985 79 R CB -0.882 29.422 30.300 0.007 0.000 0.880 79 R HN 0.126 nan 8.270 nan 0.000 0.451 80 T N 0.090 114.542 114.554 -0.170 0.000 2.857 80 T HA 0.063 4.414 4.350 0.001 0.000 0.266 80 T C 1.769 176.080 174.700 -0.648 0.000 1.048 80 T CA 1.230 63.095 62.100 -0.391 0.000 1.139 80 T CB -0.298 68.314 68.868 -0.427 0.000 0.874 80 T HN 0.426 nan 8.240 nan 0.000 0.455 81 A N 1.270 123.813 122.820 -0.461 0.000 2.015 81 A HA 0.088 4.408 4.320 0.001 0.000 0.219 81 A C 2.256 179.647 177.584 -0.321 0.000 1.163 81 A CA 0.869 52.573 52.037 -0.554 0.000 0.646 81 A CB -0.685 17.913 19.000 -0.669 0.000 0.806 81 A HN 0.437 nan 8.150 nan 0.000 0.448 82 L N -1.233 119.872 121.223 -0.196 0.000 2.056 82 L HA -0.159 4.182 4.340 0.001 0.000 0.207 82 L C 2.788 179.620 176.870 -0.064 0.000 1.078 82 L CA 1.873 56.643 54.840 -0.118 0.000 0.749 82 L CB -0.570 41.441 42.059 -0.080 0.000 0.901 82 L HN 0.468 nan 8.230 nan 0.000 0.433 83 R N -0.964 119.485 120.500 -0.084 0.000 2.096 83 R HA -0.194 4.146 4.340 0.001 0.000 0.235 83 R C 2.407 178.763 176.300 0.094 0.000 1.127 83 R CA 1.450 57.550 56.100 0.000 0.000 0.968 83 R CB -0.115 30.188 30.300 0.004 0.000 0.861 83 R HN 0.184 nan 8.270 nan 0.000 0.440 84 Y N -0.679 119.506 120.300 -0.192 0.000 2.114 84 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 84 Y C 1.777 177.505 175.900 -0.287 0.000 1.119 84 Y CA 0.800 58.719 58.100 -0.302 0.000 1.108 84 Y CB -1.070 37.083 38.460 -0.511 0.000 0.995 84 Y HN 0.049 nan 8.280 nan 0.000 0.491 85 Y N 0.920 121.257 120.300 0.060 0.000 2.619 85 Y HA -0.013 4.538 4.550 0.001 0.000 0.308 85 Y C 1.201 177.111 175.900 0.017 0.000 1.192 85 Y CA 0.374 58.482 58.100 0.014 0.000 1.319 85 Y CB -1.119 37.324 38.460 -0.028 0.000 1.030 85 Y HN 0.268 nan 8.280 nan 0.000 0.517 86 N N 0.178 118.945 118.700 0.112 0.000 2.725 86 N HA -0.251 4.490 4.740 0.001 0.000 0.249 86 N C 0.034 175.591 175.510 0.080 0.000 1.103 86 N CA 0.951 54.047 53.050 0.077 0.000 0.707 86 N CB -0.854 37.674 38.487 0.069 0.000 1.043 86 N HN 0.554 nan 8.380 nan 0.000 0.553 87 Q N -0.767 119.081 119.800 0.079 0.000 2.618 87 Q HA 0.561 4.901 4.340 0.001 0.000 0.194 87 Q C 0.080 176.117 176.000 0.061 0.000 1.131 87 Q CA 0.415 56.264 55.803 0.078 0.000 0.910 87 Q CB 0.419 29.181 28.738 0.041 0.000 3.508 87 Q HN 0.511 nan 8.270 nan 0.000 0.473 88 S N -1.681 114.067 115.700 0.080 0.000 2.558 88 S HA 0.657 5.128 4.470 0.001 0.000 0.277 88 S C -0.983 173.690 174.600 0.122 0.000 1.143 88 S CA -0.801 57.447 58.200 0.080 0.000 0.865 88 S CB 0.960 64.206 63.200 0.076 0.000 1.102 88 S HN 0.706 nan 8.310 nan 0.000 0.454 89 A N 1.026 123.901 122.820 0.091 0.000 2.325 89 A HA 0.785 5.106 4.320 0.001 0.000 0.260 89 A C 1.589 179.232 177.584 0.099 0.000 1.133 89 A CA 0.565 52.665 52.037 0.105 0.000 0.801 89 A CB -1.088 17.956 19.000 0.073 0.000 1.092 89 A HN 2.722 nan 8.150 nan 0.000 0.504 90 G N -1.507 107.344 108.800 0.084 0.000 2.729 90 G HA2 0.006 3.967 3.960 0.001 0.000 0.216 90 G HA3 0.006 3.967 3.960 0.001 0.000 0.216 90 G C 1.088 176.018 174.900 0.051 0.000 1.252 90 G CA 0.510 45.645 45.100 0.059 0.000 0.751 90 G HN 2.061 nan 8.290 nan 0.000 0.527 91 G N 0.123 108.969 108.800 0.075 0.000 2.599 91 G HA2 0.490 4.450 3.960 0.001 0.000 0.264 91 G HA3 0.490 4.450 3.960 0.001 0.000 0.264 91 G C -0.081 174.777 174.900 -0.071 0.000 1.200 91 G CA 0.983 46.070 45.100 -0.022 0.000 0.896 91 G HN 1.002 nan 8.290 nan 0.000 0.536 92 S N 0.124 115.675 115.700 -0.249 0.000 2.433 92 S HA 0.471 4.942 4.470 0.001 0.000 0.310 92 S C -0.673 173.646 174.600 -0.469 0.000 1.097 92 S CA -0.629 57.447 58.200 -0.207 0.000 1.103 92 S CB 0.113 63.233 63.200 -0.134 0.000 0.992 92 S HN 0.533 nan 8.310 nan 0.000 0.469 93 H N 1.327 120.355 119.070 -0.069 0.000 2.690 93 H HA 0.521 5.078 4.556 0.001 0.000 0.368 93 H C 0.069 175.272 175.328 -0.208 0.000 1.150 93 H CA -0.720 55.202 56.048 -0.210 0.000 1.174 93 H CB 1.978 31.622 29.762 -0.197 0.000 1.684 93 H HN 0.578 nan 8.280 nan 0.000 0.538 94 T N 0.179 114.586 114.554 -0.246 0.000 2.908 94 T HA 0.574 4.925 4.350 0.001 0.000 0.290 94 T C -1.027 173.568 174.700 -0.174 0.000 1.034 94 T CA -0.647 61.382 62.100 -0.118 0.000 1.010 94 T CB 1.311 70.132 68.868 -0.080 0.000 1.068 94 T HN 0.374 nan 8.240 nan 0.000 0.481 95 F N 1.373 121.354 119.950 0.052 0.000 2.495 95 F HA 0.571 5.098 4.527 0.001 0.000 0.327 95 F C 0.365 176.212 175.800 0.079 0.000 1.103 95 F CA -0.770 57.342 58.000 0.188 0.000 0.949 95 F CB 2.326 41.589 39.000 0.437 0.000 1.142 95 F HN 0.618 nan 8.300 nan 0.000 0.457 96 Q N 3.511 123.595 119.800 0.472 0.000 2.399 96 Q HA 0.604 4.945 4.340 0.001 0.000 0.276 96 Q C -1.067 175.125 176.000 0.319 0.000 1.098 96 Q CA -1.190 54.776 55.803 0.271 0.000 0.827 96 Q CB 2.941 31.803 28.738 0.207 0.000 1.386 96 Q HN 0.479 nan 8.270 nan 0.000 0.443 97 R N 2.332 122.923 120.500 0.152 0.000 2.745 97 R HA 0.212 4.553 4.340 0.001 0.000 0.290 97 R C -1.880 174.395 176.300 -0.041 0.000 1.260 97 R CA -0.272 55.818 56.100 -0.017 0.000 1.045 97 R CB 1.161 31.373 30.300 -0.146 0.000 1.257 97 R HN 0.684 nan 8.270 nan 0.000 0.400 98 M N 6.343 125.919 119.600 -0.041 0.000 2.080 98 M HA 0.273 4.754 4.480 0.001 0.000 0.350 98 M C -1.712 174.550 176.300 -0.063 0.000 1.173 98 M CA -0.521 54.669 55.300 -0.185 0.000 1.052 98 M CB 0.654 33.150 32.600 -0.172 0.000 1.577 98 M HN 0.643 nan 8.290 nan 0.000 0.455 99 Y N 2.876 123.073 120.300 -0.171 0.000 2.512 99 Y HA 0.902 5.453 4.550 0.001 0.000 0.348 99 Y C -0.639 175.345 175.900 0.140 0.000 0.990 99 Y CA -0.585 57.529 58.100 0.024 0.000 1.033 99 Y CB 1.598 40.051 38.460 -0.012 0.000 1.259 99 Y HN 0.870 nan 8.280 nan 0.000 0.461 100 G N 0.204 109.190 108.800 0.309 0.000 2.339 100 G HA2 0.370 4.331 3.960 0.001 0.000 0.302 100 G HA3 0.370 4.331 3.960 0.001 0.000 0.302 100 G C -1.385 173.682 174.900 0.279 0.000 1.425 100 G CA -0.614 44.642 45.100 0.261 0.000 0.899 100 G HN 1.303 nan 8.290 nan 0.000 0.619 101 c N -0.660 118.073 118.600 0.221 0.000 2.382 101 c HA 0.913 5.484 4.570 0.001 0.000 0.363 101 c C 0.175 174.327 174.090 0.102 0.000 1.213 101 c CA -0.849 55.554 56.329 0.123 0.000 2.363 101 c CB 1.172 43.755 42.510 0.123 0.000 2.397 101 c HN 0.985 nan 8.230 nan 0.000 0.573 102 E N 0.309 120.523 120.200 0.023 0.000 2.263 102 E HA 0.627 4.977 4.350 0.001 0.000 0.268 102 E C -0.907 175.700 176.600 0.013 0.000 0.884 102 E CA -0.480 55.941 56.400 0.036 0.000 0.766 102 E CB 1.766 31.460 29.700 -0.010 0.000 1.196 102 E HN 0.845 nan 8.360 nan 0.000 0.416 103 V N 1.300 121.233 119.914 0.031 0.000 2.919 103 V HA 0.956 5.077 4.120 0.001 0.000 0.316 103 V C 0.371 176.415 176.094 -0.083 0.000 1.077 103 V CA -0.049 62.241 62.300 -0.017 0.000 0.977 103 V CB 1.410 33.237 31.823 0.007 0.000 1.039 103 V HN 0.694 nan 8.190 nan 0.000 0.441 104 G N 0.948 109.668 108.800 -0.133 0.000 3.392 104 G HA2 0.354 4.314 3.960 0.001 0.000 0.188 104 G HA3 0.354 4.314 3.960 0.001 0.000 0.188 104 G C 0.360 175.123 174.900 -0.227 0.000 1.485 104 G CA 0.244 45.251 45.100 -0.154 0.000 0.943 104 G HN 0.852 nan 8.290 nan 0.000 0.627 105 S N 1.159 116.741 115.700 -0.196 0.000 2.685 105 S HA 0.345 4.816 4.470 0.001 0.000 0.240 105 S C -0.904 173.547 174.600 -0.247 0.000 0.967 105 S CA 0.073 58.143 58.200 -0.215 0.000 1.009 105 S CB -0.553 62.561 63.200 -0.144 0.000 0.776 105 S HN 0.666 nan 8.310 nan 0.000 0.467 106 D N -1.706 118.504 120.400 -0.317 0.000 2.653 106 D HA 0.230 4.871 4.640 0.001 0.000 0.258 106 D C -1.498 174.585 176.300 -0.361 0.000 1.252 106 D CA -0.861 52.948 54.000 -0.318 0.000 0.777 106 D CB -0.137 40.588 40.800 -0.125 0.000 1.339 106 D HN 0.159 nan 8.370 nan 0.000 0.422 107 W N 0.671 121.971 121.300 -0.000 0.000 1.864 107 W HA 0.520 5.181 4.660 0.001 0.000 0.425 107 W C 0.298 176.808 176.519 -0.015 0.000 0.791 107 W CA -0.618 56.724 57.345 -0.005 0.000 1.650 107 W CB 0.287 29.738 29.460 -0.015 0.000 1.791 107 W HN 0.066 nan 8.180 nan 0.000 0.266 108 R N 1.757 122.332 120.500 0.125 0.000 2.560 108 R HA 0.196 4.536 4.340 0.001 0.000 0.267 108 R C -1.191 175.126 176.300 0.029 0.000 1.150 108 R CA -1.041 55.101 56.100 0.069 0.000 0.997 108 R CB 1.130 31.452 30.300 0.037 0.000 1.250 108 R HN 0.212 nan 8.270 nan 0.000 0.433 109 L N 4.503 125.741 121.223 0.025 0.000 2.601 109 L HA -0.032 4.308 4.340 0.001 0.000 0.277 109 L C 0.448 177.300 176.870 -0.029 0.000 1.219 109 L CA 0.475 55.314 54.840 -0.000 0.000 0.915 109 L CB 0.543 42.596 42.059 -0.010 0.000 1.160 109 L HN 0.800 nan 8.230 nan 0.000 0.494 110 L N 4.909 126.105 121.223 -0.046 0.000 2.121 110 L HA 0.291 4.631 4.340 0.001 0.000 0.200 110 L C 0.763 177.578 176.870 -0.091 0.000 1.077 110 L CA 1.005 55.808 54.840 -0.062 0.000 0.766 110 L CB -0.169 41.854 42.059 -0.060 0.000 0.931 110 L HN 0.842 nan 8.230 nan 0.000 0.452 111 R N -0.747 119.665 120.500 -0.147 0.000 2.651 111 R HA 0.606 4.947 4.340 0.001 0.000 0.278 111 R C -0.751 175.317 176.300 -0.386 0.000 1.010 111 R CA -0.208 55.736 56.100 -0.259 0.000 0.896 111 R CB 1.445 31.562 30.300 -0.305 0.000 1.211 111 R HN 0.218 nan 8.270 nan 0.000 0.456 112 G N 1.825 110.413 108.800 -0.354 0.000 2.471 112 G HA2 0.572 4.533 3.960 0.001 0.000 0.332 112 G HA3 0.572 4.533 3.960 0.001 0.000 0.332 112 G C -1.587 173.090 174.900 -0.371 0.000 1.176 112 G CA -0.521 44.412 45.100 -0.278 0.000 0.949 112 G HN 0.473 nan 8.290 nan 0.000 0.488 113 Y N -1.008 119.362 120.300 0.117 0.000 2.553 113 Y HA 0.584 5.135 4.550 0.001 0.000 0.347 113 Y C -0.239 175.767 175.900 0.176 0.000 1.019 113 Y CA -0.880 57.290 58.100 0.117 0.000 1.032 113 Y CB 3.219 41.731 38.460 0.087 0.000 1.284 113 Y HN 0.594 nan 8.280 nan 0.000 0.466 114 E N 2.221 122.647 120.200 0.376 0.000 2.716 114 E HA 0.213 4.564 4.350 0.001 0.000 0.379 114 E C -2.102 174.756 176.600 0.429 0.000 0.969 114 E CA -0.412 56.194 56.400 0.342 0.000 0.735 114 E CB 0.500 30.384 29.700 0.306 0.000 1.498 114 E HN 0.594 nan 8.360 nan 0.000 0.395 115 Q N 2.271 122.264 119.800 0.323 0.000 2.377 115 Q HA 0.604 4.945 4.340 0.001 0.000 0.279 115 Q C -1.170 175.034 176.000 0.340 0.000 1.049 115 Q CA -1.118 54.950 55.803 0.442 0.000 0.825 115 Q CB 1.852 30.780 28.738 0.316 0.000 1.401 115 Q HN 0.330 nan 8.270 nan 0.000 0.404 116 Y N 0.087 120.687 120.300 0.499 0.000 2.446 116 Y HA 0.783 5.333 4.550 0.001 0.000 0.345 116 Y C -0.455 175.800 175.900 0.591 0.000 0.984 116 Y CA -0.906 57.561 58.100 0.612 0.000 1.058 116 Y CB 2.487 41.429 38.460 0.803 0.000 1.220 116 Y HN 0.825 nan 8.280 nan 0.000 0.455 117 A N 2.405 125.625 122.820 0.666 0.000 2.355 117 A HA 0.677 4.997 4.320 0.001 0.000 0.317 117 A C -2.254 175.531 177.584 0.335 0.000 1.094 117 A CA -0.701 51.611 52.037 0.458 0.000 0.764 117 A CB 0.745 19.915 19.000 0.282 0.000 1.230 117 A HN 0.716 nan 8.150 nan 0.000 0.448 118 Y N 1.832 122.144 120.300 0.020 0.000 2.338 118 Y HA 0.417 4.968 4.550 0.001 0.000 0.328 118 Y C -0.488 175.310 175.900 -0.170 0.000 0.965 118 Y CA -0.402 57.516 58.100 -0.304 0.000 1.208 118 Y CB 0.954 39.108 38.460 -0.510 0.000 1.132 118 Y HN 0.897 nan 8.280 nan 0.000 0.469 119 D N 4.076 124.170 120.400 -0.509 0.000 2.746 119 D HA -0.160 4.480 4.640 0.001 0.000 0.236 119 D C 0.974 177.196 176.300 -0.130 0.000 1.129 119 D CA 1.770 55.572 54.000 -0.330 0.000 0.691 119 D CB -1.330 39.279 40.800 -0.319 0.000 1.077 119 D HN 1.206 nan 8.370 nan 0.000 0.432 120 G N -1.654 107.103 108.800 -0.073 0.000 2.147 120 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 120 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 120 G C 0.282 175.198 174.900 0.026 0.000 1.005 120 G CA 0.189 45.279 45.100 -0.016 0.000 0.713 120 G HN 0.735 nan 8.290 nan 0.000 0.515 121 C N -0.219 119.120 119.300 0.065 0.000 2.782 121 C HA 0.495 4.955 4.460 0.001 0.000 0.328 121 C C 0.231 175.340 174.990 0.198 0.000 1.145 121 C CA -1.219 57.864 59.018 0.109 0.000 1.358 121 C CB 1.402 29.194 27.740 0.087 0.000 1.841 121 C HN 0.535 nan 8.230 nan 0.000 0.477 122 D N 0.519 121.040 120.400 0.203 0.000 2.443 122 D HA 0.152 4.792 4.640 0.001 0.000 0.234 122 D C -0.050 176.472 176.300 0.370 0.000 1.172 122 D CA 0.675 54.839 54.000 0.274 0.000 0.878 122 D CB 0.590 41.517 40.800 0.212 0.000 1.204 122 D HN 0.648 nan 8.370 nan 0.000 0.453 123 Y N 1.625 122.103 120.300 0.297 0.000 3.059 123 Y HA 0.441 4.992 4.550 0.001 0.000 0.212 123 Y C -0.325 175.721 175.900 0.244 0.000 0.947 123 Y CA -0.114 58.163 58.100 0.294 0.000 1.571 123 Y CB 0.182 38.888 38.460 0.409 0.000 1.432 123 Y HN 0.413 nan 8.280 nan 0.000 0.450 124 I N 0.784 121.474 120.570 0.200 0.000 2.892 124 I HA 0.734 4.905 4.170 0.001 0.000 0.306 124 I C -1.640 174.779 176.117 0.504 0.000 1.078 124 I CA -0.986 60.400 61.300 0.143 0.000 1.032 124 I CB 2.250 40.177 38.000 -0.121 0.000 1.229 124 I HN 0.290 nan 8.210 nan 0.000 0.435 125 A N 5.889 129.067 122.820 0.596 0.000 2.497 125 A HA 0.508 4.828 4.320 0.001 0.000 0.280 125 A C -1.575 176.335 177.584 0.543 0.000 1.065 125 A CA -0.472 51.908 52.037 0.572 0.000 0.781 125 A CB 0.863 20.073 19.000 0.349 0.000 1.289 125 A HN 0.631 nan 8.150 nan 0.000 0.415 126 L N 2.588 124.016 121.223 0.342 0.000 2.534 126 L HA 0.180 4.520 4.340 0.001 0.000 0.271 126 L C 0.157 176.961 176.870 -0.109 0.000 1.178 126 L CA 0.405 54.996 54.840 -0.414 0.000 0.907 126 L CB -0.374 41.387 42.059 -0.497 0.000 1.164 126 L HN 0.706 nan 8.230 nan 0.000 0.482 127 N N 3.024 121.623 118.700 -0.168 0.000 2.347 127 N HA 0.038 4.778 4.740 0.001 0.000 0.253 127 N C 0.846 176.311 175.510 -0.074 0.000 1.274 127 N CA -0.124 52.892 53.050 -0.056 0.000 0.941 127 N CB 0.457 38.916 38.487 -0.047 0.000 1.200 127 N HN 0.574 nan 8.380 nan 0.000 0.514 128 E N -0.287 119.893 120.200 -0.034 0.000 2.265 128 E HA -0.179 4.172 4.350 0.001 0.000 0.196 128 E C 0.493 177.051 176.600 -0.070 0.000 0.996 128 E CA 1.199 57.569 56.400 -0.049 0.000 0.832 128 E CB -0.167 29.517 29.700 -0.027 0.000 0.756 128 E HN 0.602 nan 8.360 nan 0.000 0.491 129 D N 0.974 121.332 120.400 -0.071 0.000 2.347 129 D HA -0.094 4.547 4.640 0.001 0.000 0.215 129 D C 0.802 177.047 176.300 -0.091 0.000 0.976 129 D CA 0.185 54.143 54.000 -0.070 0.000 0.884 129 D CB -0.143 40.624 40.800 -0.055 0.000 0.915 129 D HN 0.221 nan 8.370 nan 0.000 0.526 130 L N -1.251 119.891 121.223 -0.135 0.000 4.351 130 L HA -0.273 4.068 4.340 0.001 0.000 0.410 130 L C 0.584 177.338 176.870 -0.193 0.000 1.150 130 L CA 1.172 55.913 54.840 -0.165 0.000 0.961 130 L CB -1.930 40.073 42.059 -0.094 0.000 2.130 130 L HN 0.434 nan 8.230 nan 0.000 0.787 131 K N -2.634 117.640 120.400 -0.210 0.000 2.582 131 K HA 0.372 4.693 4.320 0.001 0.000 0.204 131 K C 0.072 176.555 176.600 -0.195 0.000 1.221 131 K CA -0.032 56.150 56.287 -0.176 0.000 1.048 131 K CB 0.993 33.451 32.500 -0.070 0.000 1.011 131 K HN 0.083 nan 8.250 nan 0.000 0.597 132 T N 0.067 114.444 114.554 -0.296 0.000 2.907 132 T HA 0.559 4.909 4.350 0.001 0.000 0.290 132 T C -1.372 173.104 174.700 -0.374 0.000 1.066 132 T CA -0.588 61.396 62.100 -0.194 0.000 1.012 132 T CB 1.179 70.014 68.868 -0.055 0.000 1.184 132 T HN 0.242 nan 8.240 nan 0.000 0.522 133 W N -0.152 121.198 121.300 0.083 0.000 2.975 133 W HA 0.612 5.272 4.660 0.001 0.000 0.342 133 W C -0.594 175.956 176.519 0.052 0.000 1.168 133 W CA -0.678 56.724 57.345 0.096 0.000 1.141 133 W CB 2.092 31.623 29.460 0.119 0.000 1.445 133 W HN 0.455 nan 8.180 nan 0.000 0.560 134 T N 1.868 116.640 114.554 0.363 0.000 2.881 134 T HA 0.669 5.020 4.350 0.001 0.000 0.291 134 T C -0.836 173.943 174.700 0.131 0.000 0.990 134 T CA -0.509 61.706 62.100 0.192 0.000 0.976 134 T CB 1.129 70.098 68.868 0.169 0.000 0.970 134 T HN 0.489 nan 8.240 nan 0.000 0.438 135 A N 1.714 124.545 122.820 0.018 0.000 2.337 135 A HA 0.857 5.177 4.320 0.001 0.000 0.329 135 A C 1.110 178.679 177.584 -0.026 0.000 1.146 135 A CA -0.456 51.527 52.037 -0.090 0.000 0.800 135 A CB 0.973 19.845 19.000 -0.213 0.000 1.220 135 A HN 0.945 nan 8.150 nan 0.000 0.472 136 A N 1.737 124.556 122.820 -0.001 0.000 1.903 136 A HA 0.301 4.621 4.320 0.001 0.000 0.213 136 A C 0.820 178.441 177.584 0.060 0.000 1.185 136 A CA 1.862 53.938 52.037 0.064 0.000 0.628 136 A CB -0.355 18.721 19.000 0.126 0.000 0.830 136 A HN 0.921 nan 8.150 nan 0.000 0.446 137 D N -3.534 116.904 120.400 0.063 0.000 2.784 137 D HA 0.399 5.040 4.640 0.001 0.000 0.256 137 D C 0.666 176.969 176.300 0.005 0.000 1.129 137 D CA -0.589 53.454 54.000 0.072 0.000 1.102 137 D CB 0.025 40.925 40.800 0.167 0.000 1.330 137 D HN -0.127 nan 8.370 nan 0.000 0.626 138 M N -0.280 119.327 119.600 0.012 0.000 2.388 138 M HA 0.253 4.733 4.480 0.001 0.000 0.265 138 M C 1.914 178.127 176.300 -0.144 0.000 1.088 138 M CA 0.895 56.161 55.300 -0.058 0.000 1.134 138 M CB -1.285 31.296 32.600 -0.032 0.000 1.384 138 M HN 0.630 nan 8.290 nan 0.000 0.447 139 A N 0.550 123.289 122.820 -0.135 0.000 1.902 139 A HA 0.045 4.365 4.320 0.001 0.000 0.217 139 A C 2.379 179.809 177.584 -0.257 0.000 1.181 139 A CA 1.984 53.831 52.037 -0.317 0.000 0.623 139 A CB -0.782 17.812 19.000 -0.678 0.000 0.818 139 A HN 0.445 nan 8.150 nan 0.000 0.443 140 A N -0.998 121.699 122.820 -0.205 0.000 2.066 140 A HA 0.115 4.436 4.320 0.001 0.000 0.218 140 A C 1.977 179.233 177.584 -0.548 0.000 1.157 140 A CA 1.350 53.023 52.037 -0.607 0.000 0.670 140 A CB -0.451 18.082 19.000 -0.779 0.000 0.804 140 A HN 0.499 nan 8.150 nan 0.000 0.453 141 L N 0.328 121.319 121.223 -0.386 0.000 2.079 141 L HA -0.155 4.186 4.340 0.001 0.000 0.210 141 L C 2.246 178.792 176.870 -0.540 0.000 1.081 141 L CA 2.102 56.681 54.840 -0.435 0.000 0.752 141 L CB -0.587 41.321 42.059 -0.251 0.000 0.896 141 L HN 0.598 nan 8.230 nan 0.000 0.433 142 I N -2.721 117.602 120.570 -0.411 0.000 2.493 142 I HA -0.185 3.986 4.170 0.001 0.000 0.254 142 I C 1.938 177.806 176.117 -0.415 0.000 1.160 142 I CA 1.827 62.916 61.300 -0.351 0.000 1.445 142 I CB -0.544 37.135 38.000 -0.537 0.000 1.086 142 I HN 0.123 nan 8.210 nan 0.000 0.433 143 T N 0.898 115.117 114.554 -0.558 0.000 2.698 143 T HA -0.147 4.204 4.350 0.001 0.000 0.260 143 T C 1.776 175.838 174.700 -1.063 0.000 1.044 143 T CA 1.671 63.245 62.100 -0.877 0.000 1.149 143 T CB -0.305 67.948 68.868 -1.026 0.000 0.864 143 T HN 0.398 nan 8.240 nan 0.000 0.419 144 K N 0.408 120.269 120.400 -0.898 0.000 2.097 144 K HA -0.313 4.008 4.320 0.001 0.000 0.214 144 K C 2.179 178.548 176.600 -0.385 0.000 1.052 144 K CA 2.021 57.930 56.287 -0.631 0.000 0.932 144 K CB -0.236 31.981 32.500 -0.472 0.000 0.716 144 K HN 0.460 nan 8.250 nan 0.000 0.455 145 H N 0.086 119.016 119.070 -0.235 0.000 2.326 145 H HA -0.091 4.465 4.556 0.001 0.000 0.301 145 H C 2.137 177.409 175.328 -0.093 0.000 1.081 145 H CA 1.651 57.627 56.048 -0.120 0.000 1.334 145 H CB -0.302 29.386 29.762 -0.123 0.000 1.385 145 H HN 0.306 nan 8.280 nan 0.000 0.504 146 K N 0.243 120.608 120.400 -0.057 0.000 2.044 146 K HA -0.191 4.130 4.320 0.001 0.000 0.210 146 K C 1.962 178.646 176.600 0.140 0.000 1.049 146 K CA 1.685 57.960 56.287 -0.019 0.000 0.927 146 K CB -0.076 32.343 32.500 -0.134 0.000 0.713 146 K HN 0.187 nan 8.250 nan 0.000 0.443 147 W N 1.254 122.460 121.300 -0.157 0.000 2.467 147 W HA 0.004 4.665 4.660 0.001 0.000 0.275 147 W C 1.861 178.410 176.519 0.049 0.000 1.239 147 W CA 0.412 57.668 57.345 -0.149 0.000 1.266 147 W CB -0.529 28.603 29.460 -0.546 0.000 1.112 147 W HN 0.283 nan 8.180 nan 0.000 0.576 148 E N -0.238 120.122 120.200 0.267 0.000 2.051 148 E HA -0.186 4.164 4.350 0.001 0.000 0.189 148 E C 2.122 178.835 176.600 0.189 0.000 0.979 148 E CA 0.809 57.373 56.400 0.274 0.000 0.803 148 E CB -0.198 29.647 29.700 0.241 0.000 0.761 148 E HN 0.165 nan 8.360 nan 0.000 0.451 149 Q N 0.268 120.155 119.800 0.147 0.000 2.119 149 Q HA -0.114 4.226 4.340 0.001 0.000 0.201 149 Q C 1.974 178.031 176.000 0.095 0.000 0.972 149 Q CA 1.281 57.143 55.803 0.099 0.000 0.847 149 Q CB 0.032 28.812 28.738 0.069 0.000 0.903 149 Q HN 0.193 nan 8.270 nan 0.000 0.433 150 A N -0.119 122.770 122.820 0.115 0.000 1.929 150 A HA 0.110 4.431 4.320 0.001 0.000 0.216 150 A C 1.518 179.159 177.584 0.096 0.000 1.176 150 A CA 1.474 53.569 52.037 0.097 0.000 0.628 150 A CB -0.584 18.481 19.000 0.108 0.000 0.816 150 A HN 0.611 nan 8.150 nan 0.000 0.444 151 G N -0.570 108.311 108.800 0.135 0.000 2.203 151 G HA2 -0.190 3.771 3.960 0.001 0.000 0.231 151 G HA3 -0.190 3.771 3.960 0.001 0.000 0.231 151 G C 0.142 175.113 174.900 0.118 0.000 1.058 151 G CA 0.490 45.666 45.100 0.128 0.000 0.781 151 G HN 0.391 nan 8.290 nan 0.000 0.496 152 D N 0.068 120.551 120.400 0.139 0.000 2.312 152 D HA 0.096 4.737 4.640 0.001 0.000 0.211 152 D C 2.439 178.782 176.300 0.072 0.000 0.964 152 D CA 1.056 55.076 54.000 0.034 0.000 0.877 152 D CB -0.113 40.598 40.800 -0.149 0.000 0.924 152 D HN 0.713 nan 8.370 nan 0.000 0.515 153 A N 0.804 123.751 122.820 0.211 0.000 2.119 153 A HA -0.135 4.186 4.320 0.001 0.000 0.217 153 A C 1.964 179.569 177.584 0.035 0.000 1.153 153 A CA 0.704 52.817 52.037 0.126 0.000 0.692 153 A CB -0.295 18.707 19.000 0.003 0.000 0.799 153 A HN 0.150 nan 8.150 nan 0.000 0.458 154 E N -0.681 119.544 120.200 0.042 0.000 2.204 154 E HA -0.216 4.135 4.350 0.001 0.000 0.195 154 E C 2.187 178.801 176.600 0.024 0.000 0.990 154 E CA 0.981 57.396 56.400 0.026 0.000 0.821 154 E CB -0.036 29.681 29.700 0.028 0.000 0.750 154 E HN 0.417 nan 8.360 nan 0.000 0.477 155 R N 1.390 121.899 120.500 0.015 0.000 2.075 155 R HA -0.081 4.260 4.340 0.001 0.000 0.226 155 R C 1.091 177.414 176.300 0.039 0.000 1.114 155 R CA 1.696 57.802 56.100 0.011 0.000 0.972 155 R CB -0.323 29.959 30.300 -0.030 0.000 0.869 155 R HN 0.108 nan 8.270 nan 0.000 0.437 156 D N -0.593 119.824 120.400 0.028 0.000 2.117 156 D HA -0.109 4.531 4.640 0.001 0.000 0.198 156 D C 1.837 178.205 176.300 0.113 0.000 0.982 156 D CA 1.341 55.382 54.000 0.068 0.000 0.828 156 D CB -0.150 40.677 40.800 0.045 0.000 0.967 156 D HN 0.159 nan 8.370 nan 0.000 0.464 157 R N 0.805 121.334 120.500 0.050 0.000 2.091 157 R HA -0.138 4.202 4.340 0.001 0.000 0.238 157 R C 2.037 178.371 176.300 0.057 0.000 1.136 157 R CA 1.565 57.684 56.100 0.032 0.000 0.959 157 R CB -0.213 30.086 30.300 -0.002 0.000 0.856 157 R HN 0.193 nan 8.270 nan 0.000 0.437 158 A N -0.263 122.598 122.820 0.069 0.000 1.930 158 A HA -0.188 4.133 4.320 0.001 0.000 0.217 158 A C 1.998 179.644 177.584 0.103 0.000 1.175 158 A CA 1.226 53.303 52.037 0.068 0.000 0.627 158 A CB -0.764 18.273 19.000 0.060 0.000 0.815 158 A HN 0.643 nan 8.150 nan 0.000 0.443 159 Y N 0.356 120.682 120.300 0.043 0.000 2.184 159 Y HA -0.074 4.476 4.550 0.001 0.000 0.290 159 Y C 1.900 177.872 175.900 0.120 0.000 1.129 159 Y CA 1.798 59.949 58.100 0.084 0.000 1.144 159 Y CB -0.244 38.264 38.460 0.079 0.000 0.995 159 Y HN 0.190 nan 8.280 nan 0.000 0.513 160 L N -0.003 121.313 121.223 0.156 0.000 2.044 160 L HA -0.152 4.189 4.340 0.001 0.000 0.205 160 L C 2.425 179.284 176.870 -0.018 0.000 1.075 160 L CA 1.593 56.485 54.840 0.087 0.000 0.747 160 L CB -0.558 41.612 42.059 0.184 0.000 0.903 160 L HN 0.226 nan 8.230 nan 0.000 0.435 161 E N -0.072 120.126 120.200 -0.002 0.000 2.110 161 E HA -0.111 4.240 4.350 0.001 0.000 0.193 161 E C 1.496 178.077 176.600 -0.031 0.000 0.988 161 E CA 0.981 57.373 56.400 -0.013 0.000 0.804 161 E CB -0.014 29.683 29.700 -0.005 0.000 0.745 161 E HN 0.557 nan 8.360 nan 0.000 0.458 162 G N -0.245 108.521 108.800 -0.056 0.000 3.441 162 G HA2 -0.028 3.933 3.960 0.001 0.000 0.195 162 G HA3 -0.028 3.933 3.960 0.001 0.000 0.195 162 G C 1.020 175.840 174.900 -0.132 0.000 1.633 162 G CA 0.377 45.436 45.100 -0.068 0.000 0.895 162 G HN -0.003 nan 8.290 nan 0.000 0.654 163 T N -0.079 114.401 114.554 -0.124 0.000 2.780 163 T HA -0.366 3.984 4.350 0.001 0.000 0.255 163 T C 2.245 176.874 174.700 -0.118 0.000 1.065 163 T CA 2.132 64.176 62.100 -0.094 0.000 1.155 163 T CB -0.808 68.078 68.868 0.029 0.000 0.837 163 T HN 0.433 nan 8.240 nan 0.000 0.479 164 c N 0.679 118.995 118.600 -0.473 0.000 2.413 164 c HA -0.080 4.490 4.570 0.001 0.000 0.276 164 c C 2.765 176.884 174.090 0.048 0.000 1.236 164 c CA 1.178 57.346 56.329 -0.267 0.000 1.735 164 c CB -1.216 41.075 42.510 -0.365 0.000 2.031 164 c HN 0.518 nan 8.230 nan 0.000 0.474 165 V N 0.881 120.799 119.914 0.006 0.000 2.453 165 V HA -0.162 3.959 4.120 0.001 0.000 0.247 165 V C 2.318 178.429 176.094 0.027 0.000 1.048 165 V CA 2.141 64.489 62.300 0.080 0.000 1.049 165 V CB -0.887 30.986 31.823 0.083 0.000 0.672 165 V HN 0.608 nan 8.190 nan 0.000 0.457 166 E N -0.907 119.249 120.200 -0.073 0.000 2.118 166 E HA -0.259 4.091 4.350 0.001 0.000 0.195 166 E C 1.993 178.423 176.600 -0.284 0.000 0.992 166 E CA 1.736 58.001 56.400 -0.226 0.000 0.804 166 E CB -0.220 29.302 29.700 -0.297 0.000 0.741 166 E HN 0.740 nan 8.360 nan 0.000 0.458 167 W N 0.437 121.638 121.300 -0.164 0.000 2.576 167 W HA 0.034 4.694 4.660 0.001 0.000 0.270 167 W C 2.040 178.340 176.519 -0.366 0.000 1.255 167 W CA -0.297 56.863 57.345 -0.308 0.000 1.314 167 W CB 0.147 29.542 29.460 -0.109 0.000 1.101 167 W HN 0.091 nan 8.180 nan 0.000 0.595 168 L N 0.852 122.180 121.223 0.175 0.000 2.072 168 L HA -0.027 4.313 4.340 0.001 0.000 0.205 168 L C 2.429 179.357 176.870 0.097 0.000 1.079 168 L CA 1.852 56.825 54.840 0.221 0.000 0.752 168 L CB -0.885 41.340 42.059 0.277 0.000 0.906 168 L HN -0.100 nan 8.230 nan 0.000 0.436 169 R N -0.910 119.548 120.500 -0.070 0.000 2.127 169 R HA -0.198 4.143 4.340 0.001 0.000 0.238 169 R C 2.417 178.503 176.300 -0.355 0.000 1.134 169 R CA 1.498 57.305 56.100 -0.487 0.000 0.975 169 R CB -0.064 29.666 30.300 -0.949 0.000 0.865 169 R HN 0.273 nan 8.270 nan 0.000 0.447 170 R N -1.198 119.121 120.500 -0.302 0.000 2.073 170 R HA -0.091 4.250 4.340 0.001 0.000 0.229 170 R C 1.768 178.015 176.300 -0.088 0.000 1.120 170 R CA 1.513 57.451 56.100 -0.270 0.000 0.967 170 R CB -0.194 29.863 30.300 -0.404 0.000 0.862 170 R HN 0.239 nan 8.270 nan 0.000 0.436 171 Y N -0.049 120.303 120.300 0.087 0.000 2.337 171 Y HA -0.000 4.550 4.550 0.001 0.000 0.293 171 Y C 1.785 177.507 175.900 -0.297 0.000 1.123 171 Y CA 0.593 58.700 58.100 0.011 0.000 1.201 171 Y CB -0.294 38.175 38.460 0.015 0.000 1.011 171 Y HN -0.008 nan 8.280 nan 0.000 0.545 172 L N -0.664 120.508 121.223 -0.085 0.000 2.291 172 L HA -0.176 4.165 4.340 0.001 0.000 0.214 172 L C 2.343 179.093 176.870 -0.200 0.000 1.120 172 L CA 1.000 55.716 54.840 -0.206 0.000 0.799 172 L CB -0.371 41.603 42.059 -0.143 0.000 0.925 172 L HN 0.214 nan 8.230 nan 0.000 0.446 173 Q N -0.331 119.380 119.800 -0.149 0.000 1.946 173 Q HA -0.169 4.172 4.340 0.001 0.000 0.199 173 Q C 2.197 178.113 176.000 -0.141 0.000 0.979 173 Q CA 1.158 56.885 55.803 -0.127 0.000 0.834 173 Q CB -0.043 28.622 28.738 -0.121 0.000 0.899 173 Q HN 0.189 nan 8.270 nan 0.000 0.431 174 L N -0.203 120.966 121.223 -0.090 0.000 2.030 174 L HA -0.181 4.160 4.340 0.001 0.000 0.222 174 L C 1.532 178.280 176.870 -0.204 0.000 1.082 174 L CA 2.261 57.092 54.840 -0.015 0.000 0.785 174 L CB -1.090 41.113 42.059 0.240 0.000 0.895 174 L HN 0.346 nan 8.230 nan 0.000 0.439 175 G N -2.118 106.258 108.800 -0.708 0.000 4.464 175 G HA2 0.157 4.118 3.960 0.001 0.000 0.297 175 G HA3 0.157 4.118 3.960 0.001 0.000 0.297 175 G C 0.661 175.150 174.900 -0.686 0.000 1.342 175 G CA 0.160 44.517 45.100 -1.240 0.000 1.335 175 G HN 0.446 nan 8.290 nan 0.000 0.609 176 N N 0.138 118.629 118.700 -0.349 0.000 2.392 176 N HA 0.154 4.895 4.740 0.001 0.000 0.177 176 N C 1.611 177.046 175.510 -0.126 0.000 1.066 176 N CA 0.690 53.621 53.050 -0.198 0.000 0.895 176 N CB 0.255 38.671 38.487 -0.118 0.000 0.988 176 N HN 0.173 nan 8.380 nan 0.000 0.457 177 A N -0.324 122.426 122.820 -0.117 0.000 3.003 177 A HA 0.398 4.718 4.320 0.001 0.000 0.301 177 A C 0.376 177.939 177.584 -0.035 0.000 1.280 177 A CA -0.064 51.944 52.037 -0.050 0.000 0.973 177 A CB -0.371 18.617 19.000 -0.019 0.000 1.110 177 A HN 0.432 nan 8.150 nan 0.000 0.590 178 T N -3.124 111.391 114.554 -0.064 0.000 3.786 178 T HA 0.118 4.469 4.350 0.001 0.000 0.312 178 T C 0.081 174.763 174.700 -0.029 0.000 0.902 178 T CA -0.430 61.662 62.100 -0.014 0.000 1.133 178 T CB -0.714 68.193 68.868 0.065 0.000 1.109 178 T HN 0.071 nan 8.240 nan 0.000 0.521 179 L N 4.551 125.719 121.223 -0.093 0.000 2.667 179 L HA 0.217 4.557 4.340 0.001 0.000 0.278 179 L C -2.283 174.537 176.870 -0.084 0.000 1.217 179 L CA -0.696 54.098 54.840 -0.078 0.000 0.935 179 L CB -0.477 41.495 42.059 -0.144 0.000 1.193 179 L HN 0.116 nan 8.230 nan 0.000 0.493 180 P HA -0.026 nan 4.420 nan 0.000 0.257 180 P C -0.690 176.560 177.300 -0.083 0.000 1.162 180 P CA 0.289 63.200 63.100 -0.316 0.000 0.762 180 P CB 0.290 31.395 31.700 -0.990 0.000 0.753 181 R N 1.620 122.168 120.500 0.080 0.000 2.532 181 R HA 0.319 4.659 4.340 0.001 0.000 0.272 181 R C 0.496 177.003 176.300 0.345 0.000 1.032 181 R CA -0.675 55.552 56.100 0.212 0.000 1.089 181 R CB -0.029 30.353 30.300 0.137 0.000 1.098 181 R HN 0.292 nan 8.270 nan 0.000 0.526 182 T N 1.039 115.796 114.554 0.339 0.000 2.849 182 T HA -0.053 4.298 4.350 0.001 0.000 0.289 182 T C -0.436 174.434 174.700 0.283 0.000 1.010 182 T CA 0.331 62.617 62.100 0.310 0.000 1.161 182 T CB -0.275 68.685 68.868 0.154 0.000 0.989 182 T HN 0.547 nan 8.240 nan 0.000 0.523 183 D N 3.040 123.653 120.400 0.355 0.000 2.934 183 D HA 0.390 5.031 4.640 0.001 0.000 0.230 183 D C -0.908 175.551 176.300 0.264 0.000 1.204 183 D CA -0.612 53.554 54.000 0.277 0.000 0.873 183 D CB 1.771 42.725 40.800 0.257 0.000 1.645 183 D HN 0.406 nan 8.370 nan 0.000 0.502 184 S N 3.646 119.449 115.700 0.171 0.000 2.565 184 S HA 0.522 4.993 4.470 0.001 0.000 0.274 184 S C -2.298 172.318 174.600 0.026 0.000 1.309 184 S CA -1.041 57.215 58.200 0.094 0.000 1.043 184 S CB 1.077 64.333 63.200 0.094 0.000 0.939 184 S HN 0.472 nan 8.310 nan 0.000 0.504 185 P HA 0.216 nan 4.420 nan 0.000 0.276 185 P C -1.023 176.289 177.300 0.020 0.000 1.230 185 P CA -0.544 62.517 63.100 -0.065 0.000 0.776 185 P CB 0.465 31.920 31.700 -0.409 0.000 0.888 186 K N 1.967 122.434 120.400 0.112 0.000 2.234 186 K HA 0.655 4.975 4.320 0.001 0.000 0.277 186 K C -0.163 176.536 176.600 0.164 0.000 1.038 186 K CA -0.566 55.789 56.287 0.113 0.000 0.888 186 K CB 1.822 34.393 32.500 0.118 0.000 1.091 186 K HN 0.489 nan 8.250 nan 0.000 0.467 187 A N 3.954 126.856 122.820 0.136 0.000 2.355 187 A HA 0.643 4.964 4.320 0.001 0.000 0.317 187 A C -0.772 176.950 177.584 0.231 0.000 1.094 187 A CA -0.698 51.435 52.037 0.160 0.000 0.764 187 A CB 0.994 20.015 19.000 0.036 0.000 1.230 187 A HN 0.943 nan 8.150 nan 0.000 0.448 188 H N -0.709 118.462 119.070 0.168 0.000 3.008 188 H HA 0.707 5.263 4.556 0.001 0.000 0.354 188 H C -2.191 173.317 175.328 0.300 0.000 1.252 188 H CA -1.123 55.031 56.048 0.175 0.000 1.117 188 H CB 1.212 31.049 29.762 0.125 0.000 1.857 188 H HN 0.460 nan 8.280 nan 0.000 0.547 189 V N 2.353 122.436 119.914 0.283 0.000 2.349 189 V HA 0.241 4.362 4.120 0.001 0.000 0.284 189 V C 0.709 177.055 176.094 0.421 0.000 1.014 189 V CA -0.413 62.084 62.300 0.328 0.000 0.826 189 V CB 0.718 32.783 31.823 0.403 0.000 1.009 189 V HN 0.990 nan 8.190 nan 0.000 0.431 190 T N 2.429 117.164 114.554 0.302 0.000 2.882 190 T HA 0.667 5.018 4.350 0.001 0.000 0.287 190 T C -0.111 174.366 174.700 -0.372 0.000 1.014 190 T CA -0.690 61.437 62.100 0.046 0.000 1.049 190 T CB 1.446 70.353 68.868 0.065 0.000 1.001 190 T HN 0.857 nan 8.240 nan 0.000 0.525 191 R N 0.395 120.433 120.500 -0.771 0.000 2.744 191 R HA 0.514 4.854 4.340 0.001 0.000 0.279 191 R C -1.566 174.240 176.300 -0.824 0.000 0.977 191 R CA -0.985 54.610 56.100 -0.842 0.000 0.906 191 R CB 1.411 31.097 30.300 -1.022 0.000 1.197 191 R HN 0.774 nan 8.270 nan 0.000 0.463 192 H N 1.529 120.458 119.070 -0.235 0.000 3.013 192 H HA 0.220 4.777 4.556 0.001 0.000 0.326 192 H C -0.778 174.457 175.328 -0.154 0.000 0.973 192 H CA -0.845 55.106 56.048 -0.163 0.000 1.369 192 H CB 2.200 31.880 29.762 -0.136 0.000 1.598 192 H HN 0.607 nan 8.280 nan 0.000 0.518 193 S N 3.668 119.352 115.700 -0.027 0.000 2.962 193 S HA -0.009 4.462 4.470 0.001 0.000 0.320 193 S C 1.036 175.614 174.600 -0.037 0.000 1.186 193 S CA -0.072 58.096 58.200 -0.053 0.000 1.180 193 S CB -0.373 62.800 63.200 -0.045 0.000 1.491 193 S HN 0.407 nan 8.310 nan 0.000 0.556 194 R N 3.414 123.884 120.500 -0.049 0.000 2.491 194 R HA 0.164 4.505 4.340 0.001 0.000 0.283 194 R C -2.776 173.498 176.300 -0.043 0.000 1.072 194 R CA -1.443 54.629 56.100 -0.047 0.000 1.048 194 R CB -0.021 30.242 30.300 -0.062 0.000 0.983 194 R HN 0.145 nan 8.270 nan 0.000 0.450 195 P HA -0.084 nan 4.420 nan 0.000 0.261 195 P C -0.953 176.330 177.300 -0.029 0.000 1.173 195 P CA 0.833 63.916 63.100 -0.029 0.000 0.760 195 P CB 0.300 31.985 31.700 -0.025 0.000 0.783 196 E N 3.778 123.963 120.200 -0.025 0.000 5.193 196 E HA -0.147 4.204 4.350 0.001 0.000 0.181 196 E C 0.219 176.804 176.600 -0.026 0.000 1.240 196 E CA 0.847 57.234 56.400 -0.022 0.000 1.194 196 E CB -1.727 27.961 29.700 -0.020 0.000 1.015 196 E HN 0.900 nan 8.360 nan 0.000 0.369 197 D N 0.952 121.338 120.400 -0.023 0.000 2.860 197 D HA -0.304 4.337 4.640 0.001 0.000 0.229 197 D C -0.716 175.566 176.300 -0.031 0.000 1.169 197 D CA 2.118 56.106 54.000 -0.021 0.000 0.737 197 D CB -1.151 39.642 40.800 -0.011 0.000 1.080 197 D HN 0.638 nan 8.370 nan 0.000 0.424 198 K N -1.319 119.052 120.400 -0.048 0.000 2.565 198 K HA 0.606 4.927 4.320 0.001 0.000 0.251 198 K C -0.819 175.722 176.600 -0.099 0.000 0.956 198 K CA -1.113 55.131 56.287 -0.072 0.000 0.809 198 K CB 2.443 34.898 32.500 -0.074 0.000 1.267 198 K HN -0.057 nan 8.250 nan 0.000 0.438 199 V N 1.986 121.821 119.914 -0.132 0.000 2.686 199 V HA 0.293 4.414 4.120 0.001 0.000 0.295 199 V C -0.528 175.437 176.094 -0.216 0.000 1.057 199 V CA 0.009 62.207 62.300 -0.169 0.000 1.012 199 V CB 1.748 33.445 31.823 -0.209 0.000 1.006 199 V HN 0.896 nan 8.190 nan 0.000 0.477 200 T N 7.816 122.255 114.554 -0.192 0.000 2.811 200 T HA 0.416 4.766 4.350 0.001 0.000 0.309 200 T C -0.164 174.380 174.700 -0.261 0.000 1.005 200 T CA -0.039 61.941 62.100 -0.200 0.000 0.955 200 T CB -0.111 68.703 68.868 -0.090 0.000 0.970 200 T HN 0.433 nan 8.240 nan 0.000 0.496 201 L N 4.417 125.418 121.223 -0.370 0.000 2.325 201 L HA 0.427 4.768 4.340 0.001 0.000 0.284 201 L C 0.760 177.503 176.870 -0.212 0.000 1.089 201 L CA -0.290 54.342 54.840 -0.346 0.000 0.836 201 L CB 0.321 42.097 42.059 -0.473 0.000 1.184 201 L HN 0.370 nan 8.230 nan 0.000 0.444 202 R N 3.238 123.727 120.500 -0.017 0.000 2.532 202 R HA 0.548 4.889 4.340 0.001 0.000 0.295 202 R C -1.167 175.289 176.300 0.260 0.000 0.968 202 R CA -0.510 55.646 56.100 0.093 0.000 0.916 202 R CB 1.619 31.889 30.300 -0.051 0.000 1.124 202 R HN 0.710 nan 8.270 nan 0.000 0.463 203 c N 5.831 124.607 118.600 0.294 0.000 2.345 203 c HA 0.676 5.246 4.570 0.001 0.000 0.323 203 c C -1.305 172.765 174.090 -0.034 0.000 1.276 203 c CA -0.684 55.754 56.329 0.182 0.000 1.543 203 c CB -0.298 42.245 42.510 0.055 0.000 2.211 203 c HN 0.917 nan 8.230 nan 0.000 0.493 204 W N 3.644 124.902 121.300 -0.070 0.000 2.655 204 W HA 0.721 5.382 4.660 0.001 0.000 0.358 204 W C -0.116 176.419 176.519 0.027 0.000 1.100 204 W CA -0.334 57.003 57.345 -0.014 0.000 1.195 204 W CB 1.922 31.234 29.460 -0.246 0.000 1.403 204 W HN 0.980 nan 8.180 nan 0.000 0.589 205 A N 2.498 125.576 122.820 0.430 0.000 2.456 205 A HA 0.810 5.131 4.320 0.001 0.000 0.288 205 A C -1.837 176.047 177.584 0.501 0.000 1.042 205 A CA -0.593 51.616 52.037 0.287 0.000 0.738 205 A CB 0.485 19.500 19.000 0.024 0.000 1.266 205 A HN 0.616 nan 8.150 nan 0.000 0.407 206 L N 1.294 122.788 121.223 0.451 0.000 2.464 206 L HA 0.763 5.103 4.340 0.001 0.000 0.266 206 L C 0.701 177.781 176.870 0.349 0.000 0.965 206 L CA -0.183 54.919 54.840 0.437 0.000 0.833 206 L CB 2.282 44.536 42.059 0.325 0.000 1.296 206 L HN 1.611 nan 8.230 nan 0.000 0.405 207 G N 2.376 111.341 108.800 0.276 0.000 2.452 207 G HA2 -0.215 3.746 3.960 0.001 0.000 0.275 207 G HA3 -0.215 3.746 3.960 0.001 0.000 0.275 207 G C -0.673 174.381 174.900 0.257 0.000 1.131 207 G CA 0.219 45.426 45.100 0.179 0.000 1.031 207 G HN 0.665 nan 8.290 nan 0.000 0.511 208 F N -1.563 118.479 119.950 0.154 0.000 2.654 208 F HA 0.946 5.473 4.527 0.001 0.000 0.334 208 F C -0.521 175.503 175.800 0.375 0.000 1.078 208 F CA -2.522 55.542 58.000 0.107 0.000 0.986 208 F CB 1.622 40.472 39.000 -0.249 0.000 1.362 208 F HN 0.387 nan 8.300 nan 0.000 0.498 209 Y N 1.317 121.859 120.300 0.403 0.000 2.393 209 Y HA 0.429 4.980 4.550 0.001 0.000 0.320 209 Y C -3.119 173.013 175.900 0.388 0.000 1.241 209 Y CA -2.188 56.111 58.100 0.332 0.000 1.122 209 Y CB 1.922 40.541 38.460 0.264 0.000 1.322 209 Y HN 0.519 nan 8.280 nan 0.000 0.441 210 P HA 0.286 nan 4.420 nan 0.000 0.277 210 P C 0.057 177.209 177.300 -0.247 0.000 1.271 210 P CA 0.357 63.003 63.100 -0.757 0.000 0.795 210 P CB 1.023 32.294 31.700 -0.716 0.000 1.101 211 A N -0.220 122.179 122.820 -0.702 0.000 2.131 211 A HA -0.137 4.184 4.320 0.001 0.000 0.220 211 A C 0.307 177.853 177.584 -0.064 0.000 1.158 211 A CA 1.245 52.847 52.037 -0.724 0.000 0.665 211 A CB -1.513 16.764 19.000 -1.205 0.000 0.795 211 A HN 0.502 nan 8.150 nan 0.000 0.460 212 D N -0.047 120.309 120.400 -0.074 0.000 2.348 212 D HA 0.456 5.097 4.640 0.001 0.000 0.259 212 D C -0.380 175.947 176.300 0.044 0.000 1.296 212 D CA 0.508 54.486 54.000 -0.036 0.000 0.931 212 D CB 0.492 41.225 40.800 -0.112 0.000 1.067 212 D HN 0.446 nan 8.370 nan 0.000 0.503 213 I N 0.681 121.299 120.570 0.079 0.000 2.969 213 I HA 0.429 4.600 4.170 0.001 0.000 0.307 213 I C -1.009 175.116 176.117 0.014 0.000 1.149 213 I CA -0.599 60.728 61.300 0.046 0.000 1.008 213 I CB 2.178 40.100 38.000 -0.131 0.000 1.232 213 I HN 0.056 nan 8.210 nan 0.000 0.435 214 T N 6.465 121.041 114.554 0.037 0.000 2.847 214 T HA 0.514 4.864 4.350 0.001 0.000 0.291 214 T C -0.636 174.122 174.700 0.098 0.000 0.998 214 T CA -0.403 61.727 62.100 0.049 0.000 0.967 214 T CB 0.987 69.859 68.868 0.007 0.000 0.954 214 T HN 0.269 nan 8.240 nan 0.000 0.441 215 L N 3.745 124.992 121.223 0.040 0.000 2.307 215 L HA 0.780 5.121 4.340 0.001 0.000 0.284 215 L C 0.506 177.403 176.870 0.046 0.000 1.023 215 L CA -0.728 54.124 54.840 0.021 0.000 0.810 215 L CB 1.691 43.736 42.059 -0.023 0.000 1.231 215 L HN 0.749 nan 8.230 nan 0.000 0.423 216 T N -1.196 113.390 114.554 0.053 0.000 2.900 216 T HA 0.519 4.870 4.350 0.001 0.000 0.303 216 T C -1.523 173.207 174.700 0.049 0.000 1.142 216 T CA -0.618 61.538 62.100 0.093 0.000 1.007 216 T CB 1.375 70.307 68.868 0.106 0.000 1.156 216 T HN 0.408 nan 8.240 nan 0.000 0.490 217 W N 1.393 122.790 121.300 0.162 0.000 2.551 217 W HA 0.623 5.284 4.660 0.001 0.000 0.330 217 W C 0.164 176.796 176.519 0.188 0.000 1.063 217 W CA -0.526 56.944 57.345 0.207 0.000 1.222 217 W CB 1.856 31.424 29.460 0.180 0.000 1.349 217 W HN 0.641 nan 8.180 nan 0.000 0.536 218 Q N 2.843 122.956 119.800 0.521 0.000 2.375 218 Q HA 0.498 4.839 4.340 0.001 0.000 0.271 218 Q C -1.551 174.633 176.000 0.307 0.000 1.074 218 Q CA -1.476 54.513 55.803 0.310 0.000 0.808 218 Q CB 3.002 31.833 28.738 0.156 0.000 1.327 218 Q HN 0.354 nan 8.270 nan 0.000 0.441 219 L N 2.922 124.216 121.223 0.119 0.000 2.287 219 L HA 0.412 4.753 4.340 0.001 0.000 0.287 219 L C -0.392 176.432 176.870 -0.076 0.000 1.022 219 L CA 0.183 54.943 54.840 -0.134 0.000 0.814 219 L CB 0.595 42.511 42.059 -0.238 0.000 1.217 219 L HN 0.628 nan 8.230 nan 0.000 0.420 220 N N 4.383 123.052 118.700 -0.052 0.000 2.740 220 N HA -0.206 4.534 4.740 0.001 0.000 0.248 220 N C 0.974 176.501 175.510 0.029 0.000 1.062 220 N CA 1.261 54.309 53.050 -0.003 0.000 0.704 220 N CB -1.112 37.329 38.487 -0.077 0.000 0.968 220 N HN 1.283 nan 8.380 nan 0.000 0.547 221 G N -1.728 107.115 108.800 0.072 0.000 2.284 221 G HA2 -0.323 3.638 3.960 0.001 0.000 0.247 221 G HA3 -0.323 3.638 3.960 0.001 0.000 0.247 221 G C 0.002 174.918 174.900 0.026 0.000 1.012 221 G CA 0.862 46.005 45.100 0.071 0.000 0.618 221 G HN 0.462 nan 8.290 nan 0.000 0.521 222 E N 0.778 120.988 120.200 0.016 0.000 2.281 222 E HA 0.494 4.844 4.350 0.001 0.000 0.257 222 E C 0.215 176.823 176.600 0.013 0.000 0.971 222 E CA -0.770 55.630 56.400 -0.000 0.000 0.839 222 E CB 0.806 30.504 29.700 -0.004 0.000 1.238 222 E HN 0.499 nan 8.360 nan 0.000 0.412 223 E N 0.431 120.635 120.200 0.005 0.000 2.508 223 E HA -0.065 4.285 4.350 0.001 0.000 0.266 223 E C -0.292 176.342 176.600 0.056 0.000 1.010 223 E CA 0.069 56.483 56.400 0.024 0.000 0.955 223 E CB 0.275 29.980 29.700 0.009 0.000 0.946 223 E HN 0.050 nan 8.360 nan 0.000 0.454 224 L N 2.233 123.512 121.223 0.094 0.000 2.395 224 L HA 0.194 4.535 4.340 0.001 0.000 0.269 224 L C 0.462 177.380 176.870 0.081 0.000 1.133 224 L CA 0.709 55.622 54.840 0.120 0.000 0.812 224 L CB 1.311 43.484 42.059 0.189 0.000 1.125 224 L HN 0.616 nan 8.230 nan 0.000 0.452 225 T N 2.548 117.147 114.554 0.075 0.000 3.604 225 T HA 0.206 4.557 4.350 0.001 0.000 0.305 225 T C 0.281 175.011 174.700 0.050 0.000 0.978 225 T CA -0.430 61.700 62.100 0.050 0.000 0.999 225 T CB 0.202 69.090 68.868 0.034 0.000 1.204 225 T HN 0.683 nan 8.240 nan 0.000 0.476 226 Q N 1.056 120.893 119.800 0.063 0.000 3.078 226 Q HA 0.667 5.008 4.340 0.001 0.000 0.209 226 Q C -1.013 175.006 176.000 0.030 0.000 1.169 226 Q CA -0.608 55.220 55.803 0.043 0.000 0.335 226 Q CB 0.394 29.160 28.738 0.045 0.000 5.772 226 Q HN 0.184 nan 8.270 nan 0.000 0.311 227 D N -0.395 120.014 120.400 0.015 0.000 2.579 227 D HA 0.572 5.213 4.640 0.001 0.000 0.257 227 D C -1.049 175.255 176.300 0.007 0.000 1.176 227 D CA -0.658 53.352 54.000 0.016 0.000 0.914 227 D CB 2.154 42.959 40.800 0.007 0.000 1.431 227 D HN 0.548 nan 8.370 nan 0.000 0.454 228 M N -1.526 118.092 119.600 0.030 0.000 2.371 228 M HA 0.533 5.014 4.480 0.001 0.000 0.287 228 M C -1.517 174.819 176.300 0.060 0.000 1.149 228 M CA -0.805 54.523 55.300 0.046 0.000 0.929 228 M CB 2.367 35.033 32.600 0.111 0.000 1.683 228 M HN 0.059 nan 8.290 nan 0.000 0.470 229 E N 2.269 122.528 120.200 0.098 0.000 2.360 229 E HA 0.463 4.813 4.350 0.001 0.000 0.269 229 E C -1.388 175.185 176.600 -0.045 0.000 1.022 229 E CA -0.418 56.034 56.400 0.087 0.000 0.887 229 E CB 1.573 31.444 29.700 0.285 0.000 0.990 229 E HN 0.589 nan 8.360 nan 0.000 0.426 230 L N 4.139 125.230 121.223 -0.220 0.000 2.563 230 L HA 0.175 4.516 4.340 0.001 0.000 0.259 230 L C -0.973 175.638 176.870 -0.432 0.000 1.034 230 L CA -0.714 53.931 54.840 -0.325 0.000 0.899 230 L CB 1.423 43.402 42.059 -0.133 0.000 1.159 230 L HN 0.382 nan 8.230 nan 0.000 0.456 231 V N 0.465 119.910 119.914 -0.781 0.000 2.686 231 V HA 0.502 4.623 4.120 0.001 0.000 0.295 231 V C 0.592 176.483 176.094 -0.339 0.000 1.055 231 V CA -0.539 61.420 62.300 -0.568 0.000 1.050 231 V CB 1.145 32.532 31.823 -0.726 0.000 0.984 231 V HN 0.664 nan 8.190 nan 0.000 0.482 232 E N 2.416 122.510 120.200 -0.177 0.000 2.398 232 E HA 0.150 4.501 4.350 0.001 0.000 0.263 232 E C 0.299 176.888 176.600 -0.019 0.000 1.046 232 E CA 0.165 56.517 56.400 -0.079 0.000 0.908 232 E CB 0.991 30.668 29.700 -0.038 0.000 0.963 232 E HN 0.946 nan 8.360 nan 0.000 0.431 233 T N 4.271 118.857 114.554 0.053 0.000 2.923 233 T HA 0.033 4.383 4.350 0.001 0.000 0.304 233 T C 0.581 175.406 174.700 0.208 0.000 1.044 233 T CA 0.394 62.598 62.100 0.173 0.000 1.141 233 T CB 0.078 69.058 68.868 0.187 0.000 1.023 233 T HN 0.372 nan 8.240 nan 0.000 0.533 234 R N 2.417 123.067 120.500 0.251 0.000 2.725 234 R HA 0.524 4.865 4.340 0.001 0.000 0.277 234 R C -3.377 172.962 176.300 0.065 0.000 0.987 234 R CA -2.542 53.658 56.100 0.166 0.000 0.901 234 R CB 1.494 31.857 30.300 0.104 0.000 1.207 234 R HN 0.276 nan 8.270 nan 0.000 0.463 235 P HA 0.079 nan 4.420 nan 0.000 0.276 235 P C 0.167 177.319 177.300 -0.247 0.000 1.243 235 P CA -0.005 62.835 63.100 -0.435 0.000 0.768 235 P CB 1.599 33.113 31.700 -0.310 0.000 0.856 236 A N 3.927 126.573 122.820 -0.290 0.000 1.898 236 A HA 0.171 4.492 4.320 0.001 0.000 0.216 236 A C 1.758 179.267 177.584 -0.125 0.000 1.181 236 A CA 2.097 54.051 52.037 -0.139 0.000 0.620 236 A CB -1.287 17.643 19.000 -0.117 0.000 0.819 236 A HN 0.660 nan 8.150 nan 0.000 0.442 237 G N -0.467 108.225 108.800 -0.179 0.000 2.481 237 G HA2 -0.260 3.701 3.960 0.001 0.000 0.200 237 G HA3 -0.260 3.701 3.960 0.001 0.000 0.200 237 G C 0.540 175.376 174.900 -0.106 0.000 1.012 237 G CA 0.830 45.855 45.100 -0.124 0.000 0.676 237 G HN 0.722 nan 8.290 nan 0.000 0.488 238 D N 0.818 121.159 120.400 -0.099 0.000 2.363 238 D HA 0.411 5.052 4.640 0.001 0.000 0.226 238 D C 1.849 178.097 176.300 -0.087 0.000 1.020 238 D CA 1.287 55.244 54.000 -0.071 0.000 0.892 238 D CB -0.243 40.529 40.800 -0.047 0.000 0.900 238 D HN 1.720 nan 8.370 nan 0.000 0.531 239 G N -0.751 107.961 108.800 -0.146 0.000 2.231 239 G HA2 -0.215 3.746 3.960 0.001 0.000 0.206 239 G HA3 -0.215 3.746 3.960 0.001 0.000 0.206 239 G C 0.535 175.337 174.900 -0.162 0.000 0.996 239 G CA 0.196 45.201 45.100 -0.159 0.000 0.645 239 G HN 0.747 nan 8.290 nan 0.000 0.498 240 T N -1.333 113.125 114.554 -0.160 0.000 2.889 240 T HA 0.839 5.190 4.350 0.001 0.000 0.278 240 T C -0.223 174.279 174.700 -0.331 0.000 0.995 240 T CA -0.764 61.322 62.100 -0.024 0.000 0.966 240 T CB 2.209 71.090 68.868 0.020 0.000 1.237 240 T HN 0.384 nan 8.240 nan 0.000 0.591 241 F N -0.408 119.266 119.950 -0.460 0.000 2.640 241 F HA 0.621 5.149 4.527 0.001 0.000 0.324 241 F C -0.080 175.398 175.800 -0.536 0.000 1.077 241 F CA -1.004 56.651 58.000 -0.576 0.000 0.965 241 F CB 2.325 40.870 39.000 -0.757 0.000 1.351 241 F HN 0.557 nan 8.300 nan 0.000 0.487 242 Q N 1.247 121.104 119.800 0.096 0.000 2.289 242 Q HA 0.515 4.856 4.340 0.001 0.000 0.270 242 Q C -1.427 174.825 176.000 0.419 0.000 1.038 242 Q CA -1.085 54.941 55.803 0.373 0.000 0.812 242 Q CB 3.561 32.501 28.738 0.338 0.000 1.300 242 Q HN 0.520 nan 8.270 nan 0.000 0.427 243 K N 2.641 123.329 120.400 0.480 0.000 2.502 243 K HA 0.573 4.894 4.320 0.001 0.000 0.257 243 K C -1.710 174.981 176.600 0.152 0.000 0.938 243 K CA -0.630 55.783 56.287 0.209 0.000 0.819 243 K CB 1.936 34.549 32.500 0.188 0.000 1.333 243 K HN 0.700 nan 8.250 nan 0.000 0.434 244 W N 1.376 122.591 121.300 -0.141 0.000 2.882 244 W HA 0.825 5.486 4.660 0.001 0.000 0.345 244 W C -1.752 174.654 176.519 -0.188 0.000 1.125 244 W CA -1.177 55.946 57.345 -0.369 0.000 1.167 244 W CB 1.269 30.088 29.460 -1.070 0.000 1.431 244 W HN 0.660 nan 8.180 nan 0.000 0.543 245 A N 2.061 125.042 122.820 0.267 0.000 2.422 245 A HA 0.657 4.978 4.320 0.001 0.000 0.302 245 A C -1.002 176.967 177.584 0.643 0.000 1.041 245 A CA -0.530 51.722 52.037 0.360 0.000 0.708 245 A CB 1.630 20.787 19.000 0.261 0.000 1.257 245 A HN 0.897 nan 8.150 nan 0.000 0.414 246 S N 1.573 117.575 115.700 0.503 0.000 2.614 246 S HA 0.656 5.126 4.470 0.001 0.000 0.288 246 S C -1.112 173.424 174.600 -0.107 0.000 1.137 246 S CA -0.566 57.757 58.200 0.204 0.000 0.992 246 S CB 1.287 64.588 63.200 0.167 0.000 1.026 246 S HN 1.751 nan 8.310 nan 0.000 0.486 247 V N 4.193 123.741 119.914 -0.611 0.000 2.667 247 V HA 0.731 4.852 4.120 0.001 0.000 0.308 247 V C -0.812 174.952 176.094 -0.550 0.000 1.048 247 V CA -0.608 61.338 62.300 -0.591 0.000 0.928 247 V CB 2.005 33.343 31.823 -0.808 0.000 1.004 247 V HN 0.899 nan 8.190 nan 0.000 0.444 248 V N 6.836 126.524 119.914 -0.377 0.000 2.370 248 V HA 0.567 4.688 4.120 0.001 0.000 0.279 248 V C -0.090 175.774 176.094 -0.383 0.000 1.029 248 V CA -0.091 62.014 62.300 -0.325 0.000 0.870 248 V CB 1.476 33.187 31.823 -0.186 0.000 0.984 248 V HN 0.857 nan 8.190 nan 0.000 0.451 249 V N 4.460 124.111 119.914 -0.438 0.000 3.001 249 V HA 0.809 4.930 4.120 0.001 0.000 0.314 249 V C -2.703 173.268 176.094 -0.205 0.000 1.099 249 V CA -2.610 59.420 62.300 -0.450 0.000 0.989 249 V CB 2.492 33.759 31.823 -0.927 0.000 1.040 249 V HN 0.641 nan 8.190 nan 0.000 0.434 250 P HA 0.221 nan 4.420 nan 0.000 0.272 250 P C -0.060 177.236 177.300 -0.007 0.000 1.223 250 P CA -0.244 62.846 63.100 -0.017 0.000 0.784 250 P CB 0.752 32.478 31.700 0.044 0.000 0.923 251 L N 1.497 122.713 121.223 -0.010 0.000 2.490 251 L HA 0.121 4.461 4.340 0.001 0.000 0.274 251 L C 1.755 178.649 176.870 0.040 0.000 1.201 251 L CA 1.578 56.416 54.840 -0.003 0.000 0.869 251 L CB -0.538 41.517 42.059 -0.007 0.000 1.123 251 L HN 0.865 nan 8.230 nan 0.000 0.484 252 G N 2.760 111.589 108.800 0.048 0.000 2.320 252 G HA2 -0.319 3.641 3.960 0.001 0.000 0.242 252 G HA3 -0.319 3.641 3.960 0.001 0.000 0.242 252 G C 0.783 175.746 174.900 0.105 0.000 1.033 252 G CA 0.308 45.453 45.100 0.074 0.000 0.620 252 G HN 0.543 nan 8.290 nan 0.000 0.517 253 K N 1.156 121.653 120.400 0.162 0.000 2.500 253 K HA 0.458 4.779 4.320 0.001 0.000 0.206 253 K C 1.556 178.356 176.600 0.333 0.000 1.034 253 K CA 0.396 56.870 56.287 0.312 0.000 1.179 253 K CB 0.223 32.982 32.500 0.432 0.000 0.884 253 K HN 0.573 nan 8.250 nan 0.000 0.493 254 E N 0.232 120.538 120.200 0.178 0.000 2.274 254 E HA -0.173 4.178 4.350 0.001 0.000 0.194 254 E C 1.530 178.283 176.600 0.256 0.000 0.996 254 E CA 0.719 57.244 56.400 0.208 0.000 0.840 254 E CB 0.047 29.824 29.700 0.128 0.000 0.772 254 E HN 0.426 nan 8.360 nan 0.000 0.491 255 Q N -0.059 119.769 119.800 0.047 0.000 2.291 255 Q HA -0.161 4.180 4.340 0.001 0.000 0.205 255 Q C 0.815 176.782 176.000 -0.056 0.000 0.970 255 Q CA 1.096 56.863 55.803 -0.061 0.000 0.876 255 Q CB -0.265 28.314 28.738 -0.265 0.000 0.935 255 Q HN 0.406 nan 8.270 nan 0.000 0.455 256 Y N -0.395 120.005 120.300 0.167 0.000 2.490 256 Y HA 0.174 4.725 4.550 0.001 0.000 0.281 256 Y C -0.255 175.583 175.900 -0.103 0.000 1.174 256 Y CA -0.223 57.872 58.100 -0.008 0.000 1.295 256 Y CB 0.075 38.450 38.460 -0.141 0.000 1.062 256 Y HN 0.047 nan 8.280 nan 0.000 0.522 257 Y N -0.058 120.420 120.300 0.297 0.000 2.328 257 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 257 Y C 0.218 176.432 175.900 0.524 0.000 0.960 257 Y CA -1.624 56.707 58.100 0.385 0.000 1.134 257 Y CB 1.492 40.103 38.460 0.252 0.000 1.166 257 Y HN -0.152 nan 8.280 nan 0.000 0.464 258 T N -0.283 114.631 114.554 0.601 0.000 2.812 258 T HA 0.401 4.752 4.350 0.001 0.000 0.282 258 T C -0.318 174.369 174.700 -0.022 0.000 0.990 258 T CA -0.794 61.467 62.100 0.269 0.000 0.960 258 T CB 0.812 69.743 68.868 0.105 0.000 0.948 258 T HN 0.793 nan 8.240 nan 0.000 0.438 259 c N 3.381 121.536 118.600 -0.741 0.000 2.656 259 c HA 0.522 5.093 4.570 0.001 0.000 0.391 259 c C -0.300 173.437 174.090 -0.588 0.000 1.300 259 c CA 0.119 55.790 56.329 -1.097 0.000 2.302 259 c CB -0.903 40.844 42.510 -1.271 0.000 2.655 259 c HN 1.053 nan 8.230 nan 0.000 0.656 260 H N 2.066 120.912 119.070 -0.373 0.000 3.177 260 H HA 0.420 4.976 4.556 0.001 0.000 0.314 260 H C -0.427 174.776 175.328 -0.208 0.000 1.059 260 H CA -0.310 55.598 56.048 -0.235 0.000 1.515 260 H CB 1.260 31.002 29.762 -0.032 0.000 1.672 260 H HN 0.518 nan 8.280 nan 0.000 0.514 261 V N 3.668 123.437 119.914 -0.240 0.000 2.686 261 V HA 0.244 4.365 4.120 0.001 0.000 0.295 261 V C -0.560 175.358 176.094 -0.293 0.000 1.057 261 V CA -0.305 61.893 62.300 -0.171 0.000 1.012 261 V CB 0.660 32.377 31.823 -0.178 0.000 1.006 261 V HN 0.675 nan 8.190 nan 0.000 0.477 262 Y N 3.246 123.520 120.300 -0.043 0.000 2.315 262 Y HA 0.545 5.096 4.550 0.001 0.000 0.324 262 Y C -0.142 175.761 175.900 0.006 0.000 1.062 262 Y CA -0.436 57.654 58.100 -0.017 0.000 1.159 262 Y CB 1.311 39.757 38.460 -0.023 0.000 1.145 262 Y HN 0.670 nan 8.280 nan 0.000 0.442 263 H N 2.968 122.043 119.070 0.009 0.000 2.961 263 H HA 0.140 4.696 4.556 0.001 0.000 0.371 263 H C 0.239 175.562 175.328 -0.009 0.000 1.190 263 H CA -0.473 55.552 56.048 -0.038 0.000 1.138 263 H CB 2.525 32.220 29.762 -0.112 0.000 1.816 263 H HN 0.885 nan 8.280 nan 0.000 0.551 264 Q N 1.981 121.486 119.800 -0.492 0.000 2.119 264 Q HA -0.029 4.311 4.340 0.001 0.000 0.201 264 Q C 1.292 177.251 176.000 -0.069 0.000 0.972 264 Q CA 1.639 57.293 55.803 -0.249 0.000 0.847 264 Q CB -0.209 28.354 28.738 -0.292 0.000 0.903 264 Q HN 0.725 nan 8.270 nan 0.000 0.433 265 G N 1.431 110.282 108.800 0.085 0.000 2.598 265 G HA2 0.062 4.022 3.960 0.001 0.000 0.215 265 G HA3 0.062 4.022 3.960 0.001 0.000 0.215 265 G C 0.505 175.503 174.900 0.163 0.000 1.131 265 G CA -0.132 45.100 45.100 0.220 0.000 0.785 265 G HN 0.195 nan 8.290 nan 0.000 0.539 266 L N 1.509 122.821 121.223 0.148 0.000 2.281 266 L HA 0.239 4.580 4.340 0.001 0.000 0.285 266 L C -0.913 175.977 176.870 0.034 0.000 1.074 266 L CA -1.690 53.189 54.840 0.066 0.000 0.817 266 L CB 1.778 43.858 42.059 0.035 0.000 1.168 266 L HN -0.023 nan 8.230 nan 0.000 0.434 267 P HA -0.027 nan 4.420 nan 0.000 0.220 267 P C -0.104 177.198 177.300 0.003 0.000 1.152 267 P CA 0.904 64.011 63.100 0.012 0.000 0.812 267 P CB 0.500 32.207 31.700 0.010 0.000 0.792 268 E N 0.863 121.058 120.200 -0.009 0.000 2.222 268 E HA 0.371 4.721 4.350 0.001 0.000 0.267 268 E C -2.509 174.056 176.600 -0.059 0.000 0.884 268 E CA -2.565 53.821 56.400 -0.023 0.000 0.764 268 E CB 0.995 30.680 29.700 -0.025 0.000 1.169 268 E HN 0.112 nan 8.360 nan 0.000 0.413 269 P HA 0.022 nan 4.420 nan 0.000 0.271 269 P C -0.582 176.560 177.300 -0.262 0.000 1.226 269 P CA -0.101 62.860 63.100 -0.232 0.000 0.765 269 P CB 0.657 32.192 31.700 -0.274 0.000 0.835 270 L N 3.364 124.408 121.223 -0.298 0.000 2.397 270 L HA 0.252 4.593 4.340 0.001 0.000 0.271 270 L C 0.173 176.832 176.870 -0.351 0.000 1.148 270 L CA 0.288 54.976 54.840 -0.253 0.000 0.825 270 L CB 0.696 42.637 42.059 -0.197 0.000 1.117 270 L HN 0.414 nan 8.230 nan 0.000 0.456 271 T N 5.206 119.562 114.554 -0.329 0.000 2.930 271 T HA 0.467 4.817 4.350 0.001 0.000 0.313 271 T C -0.269 174.237 174.700 -0.324 0.000 1.019 271 T CA -0.432 61.367 62.100 -0.500 0.000 1.004 271 T CB 0.970 69.543 68.868 -0.492 0.000 0.987 271 T HN 0.267 nan 8.240 nan 0.000 0.456 272 L N 3.258 124.290 121.223 -0.319 0.000 2.416 272 L HA 0.838 5.178 4.340 0.001 0.000 0.263 272 L C 0.508 177.319 176.870 -0.097 0.000 1.065 272 L CA -1.085 53.654 54.840 -0.168 0.000 0.798 272 L CB 0.913 42.897 42.059 -0.125 0.000 1.267 272 L HN 0.603 nan 8.230 nan 0.000 0.467 273 R N -0.781 119.738 120.500 0.032 0.000 2.690 273 R HA 0.180 4.521 4.340 0.001 0.000 0.269 273 R C -1.601 174.851 176.300 0.252 0.000 1.037 273 R CA -0.847 55.360 56.100 0.179 0.000 0.877 273 R CB 0.728 31.117 30.300 0.148 0.000 1.255 273 R HN 0.707 nan 8.270 nan 0.000 0.467 274 W N 4.309 125.694 121.300 0.142 0.000 2.443 274 W HA -0.036 4.625 4.660 0.001 0.000 0.335 274 W C -0.433 176.118 176.519 0.053 0.000 1.382 274 W CA 1.354 58.758 57.345 0.098 0.000 1.305 274 W CB 0.326 29.834 29.460 0.080 0.000 1.283 274 W HN 0.750 nan 8.180 nan 0.000 0.567 275 E N 0.000 119.769 120.200 -0.719 0.000 2.725 275 E HA 0.000 4.351 4.350 0.001 0.000 0.291 275 E CA 0.000 55.887 56.400 -0.854 0.000 0.976 275 E CB 0.000 28.994 29.700 -1.177 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440