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 3e5q_1_D DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS EKSLRTVFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVXXXXXXX PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG VHHVTVSRVL ACLKRENILD KKKNKIIVYN DATA SEQUENCE LGELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.699 175.800 -0.168 0.000 0.967 19 F CA 0.000 57.859 58.000 -0.234 0.000 1.383 19 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 20 F N 2.030 122.012 119.950 0.054 0.000 2.572 20 F HA -0.158 4.368 4.527 -0.001 0.000 0.282 20 F C -2.433 173.384 175.800 0.028 0.000 1.047 20 F CA -0.628 57.355 58.000 -0.028 0.000 1.022 20 F CB -1.181 37.749 39.000 -0.116 0.000 1.226 20 F HN -0.163 nan 8.300 nan 0.000 0.827 21 P HA 0.145 nan 4.420 nan 0.000 0.283 21 P C 0.059 177.456 177.300 0.161 0.000 1.412 21 P CA -0.174 63.041 63.100 0.193 0.000 0.912 21 P CB 1.116 32.911 31.700 0.159 0.000 1.132 22 I N 3.865 124.531 120.570 0.160 0.000 2.270 22 I HA 0.040 4.210 4.170 -0.001 0.000 0.294 22 I C 1.118 177.312 176.117 0.128 0.000 1.164 22 I CA -0.063 61.285 61.300 0.080 0.000 1.680 22 I CB -1.184 36.807 38.000 -0.015 0.000 1.494 22 I HN 0.460 nan 8.210 nan 0.000 0.767 23 E N 4.119 124.410 120.200 0.153 0.000 2.338 23 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 23 E C 1.317 178.017 176.600 0.166 0.000 1.007 23 E CA 0.824 57.341 56.400 0.195 0.000 0.849 23 E CB 0.279 30.062 29.700 0.137 0.000 0.774 23 E HN 0.578 nan 8.360 nan 0.000 0.506 24 K N 0.043 120.496 120.400 0.088 0.000 2.444 24 K HA 0.008 4.328 4.320 -0.001 0.000 0.193 24 K C 1.525 178.168 176.600 0.072 0.000 1.024 24 K CA -0.154 56.190 56.287 0.093 0.000 1.077 24 K CB 0.199 32.744 32.500 0.075 0.000 0.833 24 K HN 0.112 nan 8.250 nan 0.000 0.517 25 L N 0.933 122.083 121.223 -0.122 0.000 2.395 25 L HA 0.004 4.344 4.340 -0.001 0.000 0.218 25 L C 1.632 178.514 176.870 0.019 0.000 1.130 25 L CA 1.264 55.859 54.840 -0.409 0.000 0.826 25 L CB -0.197 41.075 42.059 -1.313 0.000 0.941 25 L HN 0.050 nan 8.230 nan 0.000 0.451 26 R N -0.004 120.703 120.500 0.345 0.000 2.127 26 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 26 R C 0.875 177.353 176.300 0.296 0.000 1.134 26 R CA 1.614 58.011 56.100 0.495 0.000 0.975 26 R CB -0.515 30.003 30.300 0.364 0.000 0.865 26 R HN 0.624 nan 8.270 nan 0.000 0.447 27 N N -0.480 118.340 118.700 0.200 0.000 2.441 27 N HA -0.038 4.702 4.740 -0.001 0.000 0.225 27 N C -0.477 174.787 175.510 -0.410 0.000 1.208 27 N CA 0.147 53.143 53.050 -0.090 0.000 0.847 27 N CB 0.346 38.713 38.487 -0.200 0.000 1.121 27 N HN 0.269 nan 8.380 nan 0.000 0.479 28 Y N -1.641 118.751 120.300 0.153 0.000 2.890 28 Y HA 0.045 4.594 4.550 -0.001 0.000 0.266 28 Y C 1.748 177.840 175.900 0.320 0.000 1.090 28 Y CA -0.409 57.798 58.100 0.178 0.000 1.258 28 Y CB 0.144 38.656 38.460 0.087 0.000 1.346 28 Y HN 0.148 nan 8.280 nan 0.000 0.578 29 T N -1.993 112.782 114.554 0.368 0.000 2.812 29 T HA -0.230 4.120 4.350 -0.001 0.000 0.264 29 T C 1.869 176.653 174.700 0.140 0.000 1.042 29 T CA 1.338 63.613 62.100 0.291 0.000 1.140 29 T CB -0.215 68.778 68.868 0.208 0.000 0.870 29 T HN 0.374 nan 8.240 nan 0.000 0.445 30 Q N 1.122 120.990 119.800 0.113 0.000 2.528 30 Q HA -0.115 4.224 4.340 -0.001 0.000 0.217 30 Q C 1.797 177.853 176.000 0.093 0.000 0.988 30 Q CA 1.212 57.056 55.803 0.068 0.000 0.900 30 Q CB -0.660 28.102 28.738 0.039 0.000 0.947 30 Q HN 0.504 nan 8.270 nan 0.000 0.502 31 M N -0.426 119.284 119.600 0.183 0.000 2.492 31 M HA 0.204 4.684 4.480 -0.001 0.000 0.255 31 M C 1.045 177.443 176.300 0.163 0.000 1.139 31 M CA 0.785 56.221 55.300 0.227 0.000 1.096 31 M CB 0.810 33.635 32.600 0.375 0.000 1.360 31 M HN 0.272 nan 8.290 nan 0.000 0.480 32 G N 0.434 109.205 108.800 -0.049 0.000 3.234 32 G HA2 0.701 4.660 3.960 -0.001 0.000 0.159 32 G HA3 0.701 4.660 3.960 -0.001 0.000 0.159 32 G C -1.013 173.764 174.900 -0.205 0.000 1.175 32 G CA -0.546 44.358 45.100 -0.326 0.000 0.900 32 G HN 0.177 nan 8.290 nan 0.000 0.621 33 L N 1.319 122.412 121.223 -0.217 0.000 2.404 33 L HA 0.413 4.753 4.340 -0.001 0.000 0.272 33 L C -0.808 176.017 176.870 -0.075 0.000 0.980 33 L CA -0.801 53.980 54.840 -0.098 0.000 0.836 33 L CB 2.001 44.029 42.059 -0.052 0.000 1.238 33 L HN 0.223 nan 8.230 nan 0.000 0.408 34 I N 3.046 123.563 120.570 -0.088 0.000 2.441 34 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 34 I C 0.257 176.285 176.117 -0.148 0.000 1.049 34 I CA -0.028 61.227 61.300 -0.074 0.000 1.381 34 I CB 0.730 38.684 38.000 -0.076 0.000 1.409 34 I HN 0.650 nan 8.210 nan 0.000 0.523 35 R N 3.320 123.730 120.500 -0.151 0.000 2.628 35 R HA 0.483 4.822 4.340 -0.001 0.000 0.288 35 R C -1.269 174.702 176.300 -0.548 0.000 0.980 35 R CA -0.859 55.005 56.100 -0.393 0.000 0.891 35 R CB 2.309 32.295 30.300 -0.523 0.000 1.188 35 R HN 0.449 nan 8.270 nan 0.000 0.450 36 D N 1.680 121.573 120.400 -0.846 0.000 2.256 36 D HA 0.507 5.146 4.640 -0.001 0.000 0.246 36 D C -1.224 174.436 176.300 -1.066 0.000 1.042 36 D CA -0.059 53.533 54.000 -0.680 0.000 0.841 36 D CB 1.065 41.650 40.800 -0.358 0.000 1.223 36 D HN 0.190 nan 8.370 nan 0.000 0.470 37 F N 0.459 120.392 119.950 -0.027 0.000 2.613 37 F HA 0.687 5.213 4.527 -0.001 0.000 0.310 37 F C 0.003 175.793 175.800 -0.017 0.000 1.085 37 F CA -1.190 56.797 58.000 -0.022 0.000 0.945 37 F CB 1.701 40.696 39.000 -0.008 0.000 1.298 37 F HN 0.252 nan 8.300 nan 0.000 0.455 38 A N 1.649 124.583 122.820 0.190 0.000 2.330 38 A HA 0.515 4.835 4.320 -0.001 0.000 0.327 38 A C -0.229 177.405 177.584 0.083 0.000 1.155 38 A CA -0.988 51.105 52.037 0.093 0.000 0.803 38 A CB 1.105 20.139 19.000 0.057 0.000 1.208 38 A HN 0.686 nan 8.150 nan 0.000 0.477 39 K N 1.275 121.709 120.400 0.057 0.000 2.237 39 K HA -0.058 4.262 4.320 -0.001 0.000 0.249 39 K C 0.965 177.595 176.600 0.049 0.000 1.351 39 K CA 1.529 57.844 56.287 0.047 0.000 1.325 39 K CB -1.127 31.393 32.500 0.034 0.000 0.752 39 K HN 1.871 nan 8.250 nan 0.000 0.510 40 G N 2.050 110.879 108.800 0.048 0.000 2.148 40 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.157 40 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.157 40 G C -0.136 174.786 174.900 0.037 0.000 1.012 40 G CA 0.113 45.241 45.100 0.047 0.000 0.677 40 G HN 0.705 nan 8.290 nan 0.000 0.506 41 S N -0.406 115.310 115.700 0.028 0.000 2.687 41 S HA 0.789 5.258 4.470 -0.001 0.000 0.283 41 S C 0.503 175.031 174.600 -0.119 0.000 1.170 41 S CA 0.014 58.220 58.200 0.010 0.000 1.008 41 S CB 2.192 65.448 63.200 0.092 0.000 1.026 41 S HN 1.724 nan 8.310 nan 0.000 0.541 42 A N 1.912 124.651 122.820 -0.135 0.000 2.922 42 A HA 0.497 4.817 4.320 -0.001 0.000 0.298 42 A C 1.180 178.546 177.584 -0.364 0.000 1.588 42 A CA -0.854 51.020 52.037 -0.271 0.000 1.288 42 A CB -1.249 17.651 19.000 -0.167 0.000 1.130 42 A HN 0.913 nan 8.150 nan 0.000 0.557 43 V N 2.473 122.015 119.914 -0.620 0.000 2.227 43 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 43 V C 1.236 177.180 176.094 -0.249 0.000 1.046 43 V CA 1.441 63.285 62.300 -0.760 0.000 1.015 43 V CB -1.249 30.242 31.823 -0.554 0.000 0.648 43 V HN 0.658 nan 8.190 nan 0.000 0.460 44 I N 1.689 122.126 120.570 -0.221 0.000 2.301 44 I HA 0.207 4.377 4.170 -0.001 0.000 0.292 44 I C 0.216 176.238 176.117 -0.158 0.000 1.046 44 I CA 0.001 61.230 61.300 -0.119 0.000 1.282 44 I CB 0.958 38.883 38.000 -0.125 0.000 1.409 44 I HN 0.263 nan 8.210 nan 0.000 0.484 45 M N 9.020 128.595 119.600 -0.041 0.000 2.242 45 M HA 0.275 4.754 4.480 -0.001 0.000 0.344 45 M C -2.273 174.071 176.300 0.074 0.000 1.140 45 M CA -2.179 53.133 55.300 0.019 0.000 1.160 45 M CB 0.475 33.102 32.600 0.045 0.000 1.491 45 M HN 0.193 nan 8.290 nan 0.000 0.459 46 P HA 0.207 nan 4.420 nan 0.000 0.281 46 P C 0.614 177.963 177.300 0.080 0.000 1.286 46 P CA 0.339 63.532 63.100 0.154 0.000 0.772 46 P CB 0.472 32.292 31.700 0.200 0.000 0.862 47 G N 2.132 110.963 108.800 0.052 0.000 2.162 47 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 47 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 47 G C 0.131 175.057 174.900 0.043 0.000 0.976 47 G CA 0.063 45.186 45.100 0.038 0.000 0.655 47 G HN 0.665 nan 8.290 nan 0.000 0.533 48 E N 0.773 121.004 120.200 0.051 0.000 2.383 48 E HA 0.322 4.671 4.350 -0.001 0.000 0.264 48 E C 0.173 176.808 176.600 0.058 0.000 1.050 48 E CA -0.337 56.098 56.400 0.059 0.000 0.896 48 E CB 0.337 30.081 29.700 0.073 0.000 0.982 48 E HN 0.338 nan 8.360 nan 0.000 0.424 49 E N 6.908 127.146 120.200 0.063 0.000 2.136 49 E HA 0.091 4.440 4.350 -0.001 0.000 0.246 49 E C -0.211 176.431 176.600 0.070 0.000 1.017 49 E CA -0.731 55.703 56.400 0.055 0.000 0.883 49 E CB 0.110 29.840 29.700 0.050 0.000 1.199 49 E HN 0.441 nan 8.360 nan 0.000 0.447 50 I N 3.559 124.165 120.570 0.060 0.000 2.919 50 I HA -0.112 4.058 4.170 -0.001 0.000 0.303 50 I C 0.780 176.908 176.117 0.018 0.000 1.221 50 I CA 1.155 62.484 61.300 0.048 0.000 1.444 50 I CB 0.126 38.096 38.000 -0.050 0.000 1.331 50 I HN 0.503 nan 8.210 nan 0.000 0.572 51 T N 1.819 116.390 114.554 0.030 0.000 3.160 51 T HA 0.639 4.988 4.350 -0.001 0.000 0.346 51 T C -0.361 174.317 174.700 -0.037 0.000 1.027 51 T CA -0.601 61.482 62.100 -0.028 0.000 1.287 51 T CB 0.389 69.257 68.868 0.000 0.000 0.997 51 T HN 0.556 nan 8.240 nan 0.000 0.518 52 S N 2.860 118.492 115.700 -0.114 0.000 2.754 52 S HA 0.303 4.772 4.470 -0.001 0.000 0.302 52 S C -1.056 173.422 174.600 -0.203 0.000 0.922 52 S CA -0.921 57.217 58.200 -0.103 0.000 0.822 52 S CB 0.830 64.029 63.200 -0.001 0.000 1.020 52 S HN 0.680 nan 8.310 nan 0.000 0.475 53 M N 3.052 122.603 119.600 -0.081 0.000 2.180 53 M HA 0.458 4.937 4.480 -0.001 0.000 0.358 53 M C -0.335 175.943 176.300 -0.037 0.000 1.233 53 M CA -0.105 55.174 55.300 -0.034 0.000 1.114 53 M CB 0.030 32.657 32.600 0.046 0.000 1.594 53 M HN 0.549 nan 8.290 nan 0.000 0.467 54 I N 4.444 124.941 120.570 -0.121 0.000 2.307 54 I HA 0.169 4.339 4.170 -0.001 0.000 0.287 54 I C -0.693 175.500 176.117 0.127 0.000 1.054 54 I CA -0.480 60.700 61.300 -0.202 0.000 1.218 54 I CB 0.413 38.164 38.000 -0.414 0.000 1.398 54 I HN 0.429 nan 8.210 nan 0.000 0.475 55 F N 8.231 128.247 119.950 0.111 0.000 2.404 55 F HA 0.436 4.963 4.527 -0.001 0.000 0.358 55 F C -0.432 175.448 175.800 0.134 0.000 1.120 55 F CA -0.741 57.358 58.000 0.165 0.000 1.144 55 F CB 0.584 39.775 39.000 0.318 0.000 1.133 55 F HN 0.177 nan 8.300 nan 0.000 0.495 56 L N 6.364 127.467 121.223 -0.200 0.000 2.452 56 L HA 0.190 4.529 4.340 -0.001 0.000 0.267 56 L C 1.003 177.487 176.870 -0.643 0.000 1.188 56 L CA 0.379 55.051 54.840 -0.280 0.000 0.821 56 L CB 1.191 43.155 42.059 -0.158 0.000 1.102 56 L HN 0.665 nan 8.230 nan 0.000 0.470 57 V N -0.520 119.158 119.914 -0.395 0.000 3.473 57 V HA 0.264 4.384 4.120 -0.001 0.000 0.253 57 V C 0.309 176.292 176.094 -0.186 0.000 1.340 57 V CA 0.494 62.579 62.300 -0.358 0.000 1.103 57 V CB 1.024 32.681 31.823 -0.277 0.000 0.881 57 V HN 0.696 nan 8.190 nan 0.000 0.451 58 E N -0.863 119.255 120.200 -0.136 0.000 2.408 58 E HA 0.690 5.039 4.350 -0.001 0.000 0.275 58 E C -0.184 176.364 176.600 -0.086 0.000 0.935 58 E CA -0.218 56.120 56.400 -0.102 0.000 0.775 58 E CB 1.446 31.106 29.700 -0.067 0.000 1.277 58 E HN 1.681 nan 8.360 nan 0.000 0.455 59 G N 1.329 110.073 108.800 -0.092 0.000 2.690 59 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.686 59 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.686 59 G C -0.669 174.183 174.900 -0.080 0.000 1.277 59 G CA -0.188 44.875 45.100 -0.061 0.000 0.799 59 G HN 0.548 nan 8.290 nan 0.000 0.613 60 K N -0.202 120.173 120.400 -0.041 0.000 2.259 60 K HA 0.814 5.134 4.320 -0.001 0.000 0.249 60 K C -0.883 175.757 176.600 0.066 0.000 0.942 60 K CA -1.083 55.197 56.287 -0.013 0.000 0.816 60 K CB 1.399 33.892 32.500 -0.011 0.000 1.155 60 K HN 0.545 nan 8.250 nan 0.000 0.428 61 I N 3.082 123.738 120.570 0.144 0.000 2.512 61 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 61 I C -0.565 175.686 176.117 0.223 0.000 1.069 61 I CA -0.722 60.657 61.300 0.131 0.000 1.056 61 I CB 2.101 40.133 38.000 0.053 0.000 1.229 61 I HN 0.553 nan 8.210 nan 0.000 0.429 62 K N 6.167 126.698 120.400 0.217 0.000 2.401 62 K HA 0.400 4.720 4.320 -0.001 0.000 0.278 62 K C -1.130 175.436 176.600 -0.057 0.000 1.018 62 K CA 0.107 56.478 56.287 0.140 0.000 0.981 62 K CB 0.504 33.106 32.500 0.171 0.000 0.933 62 K HN 0.504 nan 8.250 nan 0.000 0.477 63 L N 5.608 126.700 121.223 -0.219 0.000 2.457 63 L HA 0.243 4.583 4.340 -0.001 0.000 0.252 63 L C -1.056 175.636 176.870 -0.295 0.000 1.132 63 L CA -0.673 54.002 54.840 -0.275 0.000 0.938 63 L CB 1.155 42.956 42.059 -0.429 0.000 1.246 63 L HN 0.673 nan 8.230 nan 0.000 0.476 64 D N 2.345 122.663 120.400 -0.137 0.000 2.312 64 D HA 0.394 5.034 4.640 -0.001 0.000 0.248 64 D C -0.074 176.158 176.300 -0.114 0.000 1.086 64 D CA -0.240 53.698 54.000 -0.103 0.000 0.948 64 D CB 2.503 43.304 40.800 0.001 0.000 1.162 64 D HN 0.291 nan 8.370 nan 0.000 0.446 65 I N 0.167 120.642 120.570 -0.159 0.000 2.410 65 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 65 I C -1.184 174.734 176.117 -0.331 0.000 1.009 65 I CA -0.815 60.324 61.300 -0.268 0.000 1.111 65 I CB 0.552 38.332 38.000 -0.366 0.000 1.262 65 I HN 0.221 nan 8.210 nan 0.000 0.443 66 I N 7.726 128.146 120.570 -0.250 0.000 2.395 66 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 66 I C -0.437 175.527 176.117 -0.257 0.000 1.023 66 I CA -0.145 61.062 61.300 -0.154 0.000 1.350 66 I CB 0.805 38.763 38.000 -0.069 0.000 1.409 66 I HN 0.458 nan 8.210 nan 0.000 0.507 67 F N 3.346 123.289 119.950 -0.013 0.000 2.410 67 F HA 0.231 4.758 4.527 -0.001 0.000 0.324 67 F C 1.364 177.164 175.800 -0.000 0.000 1.093 67 F CA -0.712 57.289 58.000 0.001 0.000 1.028 67 F CB 0.554 39.556 39.000 0.003 0.000 1.309 67 F HN 0.463 nan 8.300 nan 0.000 0.499 68 E N 0.265 120.612 120.200 0.244 0.000 2.528 68 E HA 0.021 4.371 4.350 -0.001 0.000 0.237 68 E C -0.884 175.764 176.600 0.080 0.000 1.408 68 E CA 0.356 56.831 56.400 0.125 0.000 1.571 68 E CB -0.765 29.006 29.700 0.118 0.000 1.395 68 E HN 0.653 nan 8.360 nan 0.000 0.438 69 D N -0.613 119.833 120.400 0.077 0.000 2.212 69 D HA 0.172 4.812 4.640 -0.001 0.000 0.311 69 D C 1.333 177.647 176.300 0.023 0.000 1.091 69 D CA 0.865 54.881 54.000 0.026 0.000 0.910 69 D CB 0.439 41.235 40.800 -0.006 0.000 1.707 69 D HN 0.340 nan 8.370 nan 0.000 0.522 70 G N 0.701 109.527 108.800 0.043 0.000 2.480 70 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.193 70 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.193 70 G C 0.560 175.477 174.900 0.029 0.000 1.004 70 G CA 0.233 45.344 45.100 0.018 0.000 0.696 70 G HN 0.640 nan 8.290 nan 0.000 0.478 71 S N 0.169 115.905 115.700 0.060 0.000 2.572 71 S HA 0.482 4.952 4.470 -0.001 0.000 0.262 71 S C 0.812 175.500 174.600 0.147 0.000 1.375 71 S CA 1.526 59.776 58.200 0.082 0.000 0.996 71 S CB 1.938 65.180 63.200 0.071 0.000 0.892 71 S HN 0.712 nan 8.310 nan 0.000 0.562 72 E N 0.489 120.778 120.200 0.149 0.000 3.161 72 E HA 0.319 4.668 4.350 -0.001 0.000 0.197 72 E C -0.953 175.746 176.600 0.165 0.000 1.204 72 E CA -0.102 56.364 56.400 0.110 0.000 1.180 72 E CB 0.063 29.775 29.700 0.020 0.000 2.346 72 E HN 0.642 nan 8.360 nan 0.000 0.537 73 K N 0.073 120.546 120.400 0.122 0.000 7.548 73 K HA -0.186 4.134 4.320 -0.001 0.000 0.614 73 K C -0.793 175.822 176.600 0.025 0.000 2.594 73 K CA 0.587 56.939 56.287 0.108 0.000 1.990 73 K CB -0.739 31.890 32.500 0.216 0.000 2.036 73 K HN 0.384 nan 8.250 nan 0.000 0.281 74 L N 4.184 125.391 121.223 -0.026 0.000 2.331 74 L HA 0.174 4.514 4.340 -0.001 0.000 0.278 74 L C 1.604 178.396 176.870 -0.131 0.000 1.106 74 L CA -0.300 54.461 54.840 -0.132 0.000 0.824 74 L CB 0.546 42.483 42.059 -0.204 0.000 1.142 74 L HN 0.635 nan 8.230 nan 0.000 0.443 75 L N 4.357 125.434 121.223 -0.244 0.000 1.890 75 L HA -0.008 4.332 4.340 -0.001 0.000 0.219 75 L C -0.274 176.508 176.870 -0.147 0.000 1.104 75 L CA 1.224 55.897 54.840 -0.280 0.000 0.792 75 L CB -0.261 41.355 42.059 -0.738 0.000 0.887 75 L HN 0.707 nan 8.230 nan 0.000 0.432 76 Y N -4.999 115.267 120.300 -0.058 0.000 2.669 76 Y HA 0.489 5.038 4.550 -0.001 0.000 0.335 76 Y C -0.640 175.165 175.900 -0.158 0.000 1.116 76 Y CA -1.968 56.093 58.100 -0.064 0.000 1.081 76 Y CB 0.167 38.669 38.460 0.071 0.000 1.297 76 Y HN -0.052 nan 8.280 nan 0.000 0.484 77 Y N 0.592 121.055 120.300 0.272 0.000 2.240 77 Y HA 0.627 5.176 4.550 -0.001 0.000 0.341 77 Y C 0.184 176.332 175.900 0.414 0.000 1.326 77 Y CA -0.132 58.122 58.100 0.256 0.000 1.569 77 Y CB 0.878 39.464 38.460 0.211 0.000 1.426 77 Y HN 0.808 nan 8.280 nan 0.000 0.587 78 A N -0.060 123.100 122.820 0.568 0.000 2.480 78 A HA 0.626 4.946 4.320 -0.001 0.000 0.289 78 A C -0.430 177.251 177.584 0.162 0.000 1.044 78 A CA 0.058 52.366 52.037 0.451 0.000 0.761 78 A CB 0.599 19.796 19.000 0.328 0.000 1.289 78 A HN 0.853 nan 8.150 nan 0.000 0.401 79 G N 0.412 109.032 108.800 -0.300 0.000 3.135 79 G HA2 0.586 4.546 3.960 -0.001 0.000 0.159 79 G HA3 0.586 4.546 3.960 -0.001 0.000 0.159 79 G C 0.537 175.059 174.900 -0.630 0.000 1.244 79 G CA -0.105 44.373 45.100 -1.036 0.000 0.965 79 G HN 1.557 nan 8.290 nan 0.000 0.599 80 G N 0.252 108.665 108.800 -0.645 0.000 2.305 80 G HA2 0.341 4.300 3.960 -0.001 0.000 0.281 80 G HA3 0.341 4.300 3.960 -0.001 0.000 0.281 80 G C 0.366 175.181 174.900 -0.141 0.000 1.085 80 G CA 0.613 45.532 45.100 -0.302 0.000 1.211 80 G HN 0.682 nan 8.290 nan 0.000 0.421 81 N N 0.343 118.991 118.700 -0.087 0.000 3.049 81 N HA -0.164 4.575 4.740 -0.001 0.000 0.226 81 N C 0.556 176.230 175.510 0.275 0.000 0.952 81 N CA 0.855 53.989 53.050 0.140 0.000 0.986 81 N CB -1.403 37.211 38.487 0.212 0.000 1.073 81 N HN 0.527 nan 8.380 nan 0.000 0.553 82 S N 0.673 116.455 115.700 0.137 0.000 2.600 82 S HA 0.502 4.971 4.470 -0.001 0.000 0.265 82 S C 0.328 175.104 174.600 0.292 0.000 1.325 82 S CA -0.144 58.172 58.200 0.193 0.000 1.002 82 S CB 1.597 64.882 63.200 0.142 0.000 0.921 82 S HN 0.321 nan 8.310 nan 0.000 0.554 83 L N 2.503 123.871 121.223 0.240 0.000 2.491 83 L HA 0.585 4.924 4.340 -0.001 0.000 0.267 83 L C -0.693 176.293 176.870 0.193 0.000 0.971 83 L CA -0.318 54.675 54.840 0.255 0.000 0.857 83 L CB 0.771 42.965 42.059 0.225 0.000 1.226 83 L HN 0.749 nan 8.230 nan 0.000 0.408 84 I N 1.775 122.458 120.570 0.188 0.000 3.474 84 I HA 1.067 5.236 4.170 -0.001 0.000 0.294 84 I C 0.621 176.800 176.117 0.103 0.000 1.185 84 I CA -0.440 60.979 61.300 0.198 0.000 1.003 84 I CB 1.625 39.757 38.000 0.219 0.000 1.327 84 I HN 0.878 nan 8.210 nan 0.000 0.541 85 G N 1.553 110.387 108.800 0.057 0.000 2.692 85 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.686 85 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.686 85 G C -1.137 173.733 174.900 -0.049 0.000 1.243 85 G CA -0.269 44.793 45.100 -0.062 0.000 0.782 85 G HN 1.120 nan 8.290 nan 0.000 0.625 86 K N 0.174 120.509 120.400 -0.108 0.000 2.395 86 K HA 0.770 5.090 4.320 -0.001 0.000 0.247 86 K C -0.038 176.428 176.600 -0.224 0.000 0.973 86 K CA -1.087 55.125 56.287 -0.125 0.000 0.828 86 K CB 1.790 34.254 32.500 -0.061 0.000 1.272 86 K HN 0.320 nan 8.250 nan 0.000 0.439 87 L N 0.325 121.298 121.223 -0.416 0.000 2.554 87 L HA 0.277 4.617 4.340 -0.001 0.000 0.225 87 L C -0.280 176.204 176.870 -0.643 0.000 1.104 87 L CA 0.438 54.813 54.840 -0.775 0.000 0.866 87 L CB -0.726 40.397 42.059 -1.560 0.000 1.047 87 L HN 0.592 nan 8.230 nan 0.000 0.468 88 Y N 0.385 120.672 120.300 -0.023 0.000 2.315 88 Y HA 0.302 4.852 4.550 -0.001 0.000 0.324 88 Y C -1.970 173.920 175.900 -0.017 0.000 1.062 88 Y CA -2.576 55.512 58.100 -0.020 0.000 1.159 88 Y CB 1.609 40.049 38.460 -0.032 0.000 1.145 88 Y HN -0.109 nan 8.280 nan 0.000 0.442 89 P HA -0.148 nan 4.420 nan 0.000 0.252 89 P C 0.696 178.042 177.300 0.077 0.000 1.147 89 P CA 0.966 64.120 63.100 0.090 0.000 0.779 89 P CB 0.817 32.561 31.700 0.073 0.000 0.733 90 T N -0.102 114.483 114.554 0.052 0.000 2.999 90 T HA 0.252 4.602 4.350 -0.001 0.000 0.247 90 T C 1.174 175.883 174.700 0.014 0.000 1.012 90 T CA 0.820 62.940 62.100 0.033 0.000 1.048 90 T CB -0.583 68.303 68.868 0.030 0.000 1.020 90 T HN 0.554 nan 8.240 nan 0.000 0.478 91 G N 2.497 111.301 108.800 0.006 0.000 2.289 91 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.280 91 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.280 91 G C -0.477 174.409 174.900 -0.024 0.000 1.089 91 G CA -0.160 44.937 45.100 -0.004 0.000 0.939 91 G HN 0.603 nan 8.290 nan 0.000 0.499 92 N N 0.705 119.378 118.700 -0.045 0.000 2.602 92 N HA 0.216 4.956 4.740 -0.001 0.000 0.238 92 N C 0.297 175.742 175.510 -0.107 0.000 1.084 92 N CA -0.479 52.510 53.050 -0.102 0.000 0.952 92 N CB 0.577 38.998 38.487 -0.111 0.000 1.244 92 N HN 0.460 nan 8.380 nan 0.000 0.512 93 N N 1.723 120.360 118.700 -0.106 0.000 2.359 93 N HA -0.002 4.737 4.740 -0.001 0.000 0.261 93 N C -0.715 174.744 175.510 -0.085 0.000 1.267 93 N CA 0.461 53.468 53.050 -0.071 0.000 0.864 93 N CB 0.306 38.761 38.487 -0.053 0.000 1.063 93 N HN 0.307 nan 8.380 nan 0.000 0.474 94 I N 3.408 123.954 120.570 -0.040 0.000 2.569 94 I HA 0.250 4.419 4.170 -0.001 0.000 0.296 94 I C -0.951 175.193 176.117 0.045 0.000 1.028 94 I CA -0.829 60.449 61.300 -0.037 0.000 1.082 94 I CB 1.149 39.110 38.000 -0.065 0.000 1.264 94 I HN 0.487 nan 8.210 nan 0.000 0.429 95 Y N 5.513 125.752 120.300 -0.101 0.000 2.333 95 Y HA 0.730 5.280 4.550 -0.001 0.000 0.324 95 Y C -0.679 175.170 175.900 -0.086 0.000 1.033 95 Y CA -0.747 57.307 58.100 -0.077 0.000 1.224 95 Y CB 1.386 39.809 38.460 -0.061 0.000 1.120 95 Y HN 0.629 nan 8.280 nan 0.000 0.457 96 A N 4.346 126.868 122.820 -0.498 0.000 2.276 96 A HA 0.691 5.011 4.320 -0.001 0.000 0.316 96 A C -0.585 176.702 177.584 -0.496 0.000 1.229 96 A CA -0.497 51.299 52.037 -0.401 0.000 0.851 96 A CB 0.579 19.427 19.000 -0.254 0.000 1.165 96 A HN 0.658 nan 8.150 nan 0.000 0.513 97 T N 2.484 116.861 114.554 -0.294 0.000 2.770 97 T HA 0.511 4.860 4.350 -0.001 0.000 0.283 97 T C 0.323 174.982 174.700 -0.069 0.000 0.988 97 T CA 0.073 62.060 62.100 -0.189 0.000 0.957 97 T CB 1.222 70.068 68.868 -0.038 0.000 0.930 97 T HN 0.988 nan 8.240 nan 0.000 0.443 98 A N 4.805 127.583 122.820 -0.071 0.000 2.489 98 A HA 0.230 4.550 4.320 -0.001 0.000 0.289 98 A C 1.434 179.040 177.584 0.038 0.000 1.216 98 A CA -0.301 51.737 52.037 0.002 0.000 0.883 98 A CB -0.237 18.786 19.000 0.039 0.000 1.110 98 A HN 0.741 nan 8.150 nan 0.000 0.523 99 M N 1.100 120.731 119.600 0.051 0.000 2.549 99 M HA 0.036 4.516 4.480 -0.001 0.000 0.260 99 M C 0.843 177.160 176.300 0.029 0.000 1.076 99 M CA 0.987 56.316 55.300 0.048 0.000 1.090 99 M CB -1.352 31.278 32.600 0.050 0.000 1.418 99 M HN 0.881 nan 8.290 nan 0.000 0.486 100 E N -2.019 118.197 120.200 0.027 0.000 2.392 100 E HA 0.280 4.629 4.350 -0.001 0.000 0.281 100 E C -2.930 173.685 176.600 0.026 0.000 1.088 100 E CA -1.726 54.685 56.400 0.019 0.000 0.850 100 E CB 0.612 30.313 29.700 0.002 0.000 1.267 100 E HN -0.213 nan 8.360 nan 0.000 0.438 101 P HA -0.076 nan 4.420 nan 0.000 0.255 101 P C -0.980 176.331 177.300 0.019 0.000 1.132 101 P CA 0.932 64.045 63.100 0.021 0.000 0.766 101 P CB 0.129 31.831 31.700 0.002 0.000 0.715 102 T N 4.424 119.009 114.554 0.051 0.000 2.985 102 T HA 0.313 4.662 4.350 -0.001 0.000 0.315 102 T C -0.214 174.542 174.700 0.094 0.000 1.001 102 T CA -0.644 61.498 62.100 0.070 0.000 1.016 102 T CB 0.870 69.811 68.868 0.122 0.000 0.993 102 T HN 0.216 nan 8.240 nan 0.000 0.454 103 R N 2.381 122.898 120.500 0.027 0.000 2.404 103 R HA 0.702 5.042 4.340 -0.001 0.000 0.291 103 R C -0.156 176.176 176.300 0.053 0.000 1.025 103 R CA -0.341 55.767 56.100 0.014 0.000 0.991 103 R CB 0.741 31.017 30.300 -0.040 0.000 1.053 103 R HN 0.666 nan 8.270 nan 0.000 0.479 104 T N 0.464 115.101 114.554 0.139 0.000 2.909 104 T HA 0.316 4.665 4.350 -0.001 0.000 0.299 104 T C -1.090 173.753 174.700 0.238 0.000 1.073 104 T CA -0.796 61.425 62.100 0.202 0.000 0.999 104 T CB 1.406 70.502 68.868 0.379 0.000 1.098 104 T HN 0.622 nan 8.240 nan 0.000 0.477 105 C N 5.087 124.495 119.300 0.180 0.000 2.251 105 C HA 0.694 5.154 4.460 -0.001 0.000 0.323 105 C C -0.538 174.487 174.990 0.059 0.000 1.241 105 C CA -0.870 58.207 59.018 0.098 0.000 1.601 105 C CB -1.498 26.267 27.740 0.041 0.000 2.251 105 C HN 0.843 nan 8.230 nan 0.000 0.488 106 W N 4.560 125.722 121.300 -0.229 0.000 2.218 106 W HA 0.477 5.136 4.660 -0.001 0.000 0.326 106 W C -0.191 176.105 176.519 -0.373 0.000 1.276 106 W CA -0.142 57.110 57.345 -0.156 0.000 1.210 106 W CB 0.235 29.662 29.460 -0.055 0.000 1.143 106 W HN 0.565 nan 8.180 nan 0.000 0.563 107 F N 2.952 122.965 119.950 0.106 0.000 2.553 107 F HA 0.240 4.767 4.527 -0.001 0.000 0.335 107 F C 0.460 176.234 175.800 -0.043 0.000 1.148 107 F CA -0.822 57.186 58.000 0.014 0.000 0.963 107 F CB 1.332 40.309 39.000 -0.038 0.000 1.217 107 F HN 0.183 nan 8.300 nan 0.000 0.441 108 S N 2.399 118.207 115.700 0.181 0.000 2.672 108 S HA 0.206 4.675 4.470 -0.001 0.000 0.276 108 S C 1.161 175.761 174.600 -0.001 0.000 1.207 108 S CA -0.439 57.801 58.200 0.067 0.000 1.002 108 S CB 1.562 64.800 63.200 0.064 0.000 0.998 108 S HN 0.841 nan 8.310 nan 0.000 0.542 109 E N 1.043 121.216 120.200 -0.045 0.000 2.058 109 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 109 E C 1.627 178.206 176.600 -0.036 0.000 0.997 109 E CA 1.584 57.949 56.400 -0.059 0.000 0.801 109 E CB -0.178 29.509 29.700 -0.020 0.000 0.746 109 E HN 0.626 nan 8.360 nan 0.000 0.450 110 K N 0.827 121.226 120.400 -0.003 0.000 1.975 110 K HA -0.172 4.148 4.320 -0.001 0.000 0.224 110 K C 2.039 178.628 176.600 -0.017 0.000 1.038 110 K CA 2.450 58.739 56.287 0.004 0.000 1.009 110 K CB -0.904 31.609 32.500 0.021 0.000 0.750 110 K HN 0.154 nan 8.250 nan 0.000 0.445 111 S N 0.548 116.260 115.700 0.020 0.000 2.453 111 S HA -0.253 4.216 4.470 -0.001 0.000 0.250 111 S C 2.000 176.563 174.600 -0.062 0.000 1.044 111 S CA 1.675 59.903 58.200 0.046 0.000 1.010 111 S CB -0.847 62.440 63.200 0.145 0.000 0.793 111 S HN 0.347 nan 8.310 nan 0.000 0.493 112 L N 1.096 122.209 121.223 -0.184 0.000 1.950 112 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 112 L C 3.032 179.526 176.870 -0.626 0.000 1.079 112 L CA 1.606 56.095 54.840 -0.586 0.000 0.754 112 L CB -0.518 41.178 42.059 -0.605 0.000 0.889 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 R N -0.601 119.752 120.500 -0.245 0.000 2.224 113 R HA -0.286 4.053 4.340 -0.001 0.000 0.255 113 R C 2.034 178.325 176.300 -0.015 0.000 1.130 113 R CA 2.365 58.468 56.100 0.005 0.000 0.957 113 R CB -1.619 28.708 30.300 0.044 0.000 0.907 113 R HN 0.447 nan 8.270 nan 0.000 0.446 114 T N 1.065 115.589 114.554 -0.049 0.000 2.493 114 T HA -0.213 4.136 4.350 -0.001 0.000 0.256 114 T C 2.043 176.723 174.700 -0.033 0.000 1.195 114 T CA 2.347 64.438 62.100 -0.015 0.000 1.183 114 T CB -0.563 68.308 68.868 0.005 0.000 0.863 114 T HN 0.116 nan 8.240 nan 0.000 0.418 115 V N 0.943 120.762 119.914 -0.157 0.000 2.370 115 V HA -0.200 3.920 4.120 -0.001 0.000 0.252 115 V C 2.286 178.306 176.094 -0.123 0.000 1.068 115 V CA 1.808 63.971 62.300 -0.230 0.000 1.061 115 V CB -1.021 30.446 31.823 -0.593 0.000 0.656 115 V HN 0.346 nan 8.190 nan 0.000 0.455 116 F N 0.537 120.392 119.950 -0.159 0.000 2.163 116 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 116 F C 2.523 178.270 175.800 -0.089 0.000 1.094 116 F CA 1.114 59.018 58.000 -0.160 0.000 1.290 116 F CB -0.968 37.931 39.000 -0.168 0.000 1.017 116 F HN 0.061 nan 8.300 nan 0.000 0.483 117 R N -0.267 120.318 120.500 0.143 0.000 2.061 117 R HA -0.116 4.224 4.340 -0.001 0.000 0.230 117 R C 2.216 178.568 176.300 0.087 0.000 1.140 117 R CA 2.075 58.230 56.100 0.091 0.000 0.940 117 R CB -1.107 29.235 30.300 0.070 0.000 0.839 117 R HN 0.103 nan 8.270 nan 0.000 0.429 118 T N -0.075 114.541 114.554 0.104 0.000 2.649 118 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 118 T C 0.258 175.043 174.700 0.142 0.000 1.036 118 T CA 1.819 64.001 62.100 0.137 0.000 1.157 118 T CB -0.206 68.795 68.868 0.222 0.000 0.861 118 T HN 0.208 nan 8.240 nan 0.000 0.445 119 D N -0.811 119.662 120.400 0.121 0.000 2.602 119 D HA 0.237 4.876 4.640 -0.001 0.000 0.245 119 D C 0.486 176.812 176.300 0.043 0.000 1.325 119 D CA -0.389 53.664 54.000 0.089 0.000 0.952 119 D CB 1.297 42.166 40.800 0.115 0.000 1.317 119 D HN 0.156 nan 8.370 nan 0.000 0.577 120 E N 2.456 122.667 120.200 0.018 0.000 2.072 120 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 120 E C 0.566 177.126 176.600 -0.067 0.000 0.985 120 E CA 1.016 57.386 56.400 -0.051 0.000 0.801 120 E CB 0.241 29.936 29.700 -0.008 0.000 0.750 120 E HN 0.430 nan 8.360 nan 0.000 0.452 121 D N 0.287 120.699 120.400 0.019 0.000 2.133 121 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 121 D C 1.792 178.086 176.300 -0.010 0.000 0.997 121 D CA 1.007 55.044 54.000 0.062 0.000 0.840 121 D CB -0.157 40.677 40.800 0.058 0.000 0.947 121 D HN 0.212 nan 8.370 nan 0.000 0.452 122 M N 0.143 119.700 119.600 -0.070 0.000 2.331 122 M HA -0.161 4.318 4.480 -0.001 0.000 0.260 122 M C 1.934 178.136 176.300 -0.163 0.000 1.072 122 M CA 0.888 56.122 55.300 -0.110 0.000 1.065 122 M CB -0.770 31.707 32.600 -0.205 0.000 1.392 122 M HN 0.178 nan 8.290 nan 0.000 0.427 123 I N -1.504 118.775 120.570 -0.485 0.000 2.110 123 I HA -0.280 3.889 4.170 -0.001 0.000 0.236 123 I C 1.745 177.391 176.117 -0.785 0.000 1.068 123 I CA 1.285 61.981 61.300 -1.007 0.000 1.333 123 I CB -0.955 36.041 38.000 -1.673 0.000 1.054 123 I HN 0.028 nan 8.210 nan 0.000 0.402 124 F N 1.034 120.759 119.950 -0.375 0.000 2.664 124 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 124 F C 2.374 178.196 175.800 0.037 0.000 1.164 124 F CA 0.689 58.634 58.000 -0.092 0.000 1.472 124 F CB -0.662 38.300 39.000 -0.064 0.000 1.108 124 F HN 0.134 nan 8.300 nan 0.000 0.596 125 E N 0.402 120.644 120.200 0.070 0.000 2.045 125 E HA -0.010 4.340 4.350 -0.001 0.000 0.190 125 E C 2.408 179.046 176.600 0.063 0.000 0.968 125 E CA 0.524 56.959 56.400 0.058 0.000 0.813 125 E CB -0.410 29.291 29.700 0.002 0.000 0.780 125 E HN 0.383 nan 8.360 nan 0.000 0.455 126 I N 1.069 121.669 120.570 0.050 0.000 2.530 126 I HA -0.271 3.898 4.170 -0.001 0.000 0.257 126 I C 2.007 178.334 176.117 0.350 0.000 1.179 126 I CA 0.690 62.084 61.300 0.157 0.000 1.440 126 I CB -0.056 38.043 38.000 0.164 0.000 1.087 126 I HN 0.010 nan 8.210 nan 0.000 0.440 127 F N 0.957 120.906 119.950 -0.002 0.000 2.098 127 F HA -0.169 4.358 4.527 -0.001 0.000 0.294 127 F C 2.527 178.359 175.800 0.053 0.000 1.107 127 F CA 1.425 59.439 58.000 0.023 0.000 1.234 127 F CB -0.852 38.137 39.000 -0.019 0.000 1.002 127 F HN -0.042 nan 8.300 nan 0.000 0.472 128 K N 0.577 121.105 120.400 0.214 0.000 2.103 128 K HA -0.247 4.072 4.320 -0.001 0.000 0.207 128 K C 2.100 178.683 176.600 -0.029 0.000 1.048 128 K CA 1.631 57.961 56.287 0.072 0.000 0.930 128 K CB -0.447 32.082 32.500 0.048 0.000 0.716 128 K HN 0.283 nan 8.250 nan 0.000 0.444 129 N N -0.019 118.662 118.700 -0.032 0.000 2.039 129 N HA -0.221 4.518 4.740 -0.001 0.000 0.193 129 N C 1.821 177.106 175.510 -0.375 0.000 1.044 129 N CA 1.700 54.619 53.050 -0.219 0.000 0.847 129 N CB -0.410 37.941 38.487 -0.227 0.000 1.030 129 N HN 0.274 nan 8.380 nan 0.000 0.422 130 Y N 1.182 121.435 120.300 -0.078 0.000 2.207 130 Y HA -0.086 4.463 4.550 -0.001 0.000 0.287 130 Y C 2.539 178.368 175.900 -0.118 0.000 1.156 130 Y CA 0.943 58.993 58.100 -0.084 0.000 1.182 130 Y CB -0.217 38.209 38.460 -0.056 0.000 0.979 130 Y HN 0.105 nan 8.280 nan 0.000 0.521 131 L N -0.823 120.390 121.223 -0.017 0.000 2.201 131 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 131 L C 2.100 178.908 176.870 -0.103 0.000 1.105 131 L CA 1.476 56.279 54.840 -0.062 0.000 0.775 131 L CB -0.455 41.558 42.059 -0.077 0.000 0.913 131 L HN 0.295 nan 8.230 nan 0.000 0.440 132 T N -1.543 112.881 114.554 -0.217 0.000 2.896 132 T HA -0.107 4.243 4.350 -0.001 0.000 0.263 132 T C 1.839 176.321 174.700 -0.364 0.000 1.050 132 T CA 0.628 62.546 62.100 -0.303 0.000 1.140 132 T CB 0.022 68.615 68.868 -0.458 0.000 0.877 132 T HN 0.244 nan 8.240 nan 0.000 0.457 133 K N 0.963 121.083 120.400 -0.467 0.000 1.991 133 K HA -0.084 4.235 4.320 -0.001 0.000 0.212 133 K C 2.402 179.162 176.600 0.266 0.000 1.049 133 K CA 1.305 57.502 56.287 -0.150 0.000 0.932 133 K CB -0.827 31.643 32.500 -0.050 0.000 0.717 133 K HN 0.146 nan 8.250 nan 0.000 0.441 134 V N 1.711 121.725 119.914 0.167 0.000 2.231 134 V HA -0.354 3.765 4.120 -0.001 0.000 0.250 134 V C 2.450 178.636 176.094 0.154 0.000 1.058 134 V CA 2.165 64.571 62.300 0.177 0.000 1.022 134 V CB -1.167 30.709 31.823 0.087 0.000 0.640 134 V HN 0.453 nan 8.190 nan 0.000 0.445 135 A N -0.880 121.983 122.820 0.071 0.000 1.935 135 A HA -0.389 3.930 4.320 -0.001 0.000 0.224 135 A C 2.160 179.802 177.584 0.095 0.000 1.324 135 A CA 3.019 55.089 52.037 0.054 0.000 0.686 135 A CB -1.018 17.987 19.000 0.008 0.000 0.837 135 A HN 0.725 nan 8.150 nan 0.000 0.481 136 Y N -1.606 118.673 120.300 -0.035 0.000 2.176 136 Y HA -0.092 4.458 4.550 -0.001 0.000 0.291 136 Y C 2.297 178.134 175.900 -0.106 0.000 1.122 136 Y CA 1.654 59.702 58.100 -0.087 0.000 1.128 136 Y CB -0.636 37.773 38.460 -0.084 0.000 1.005 136 Y HN 0.377 nan 8.280 nan 0.000 0.509 137 Y N -0.158 120.243 120.300 0.167 0.000 2.151 137 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 137 Y C 2.693 178.584 175.900 -0.014 0.000 1.166 137 Y CA 1.537 59.675 58.100 0.062 0.000 1.163 137 Y CB -0.987 37.556 38.460 0.138 0.000 0.974 137 Y HN 0.231 nan 8.280 nan 0.000 0.511 138 A N 0.292 123.192 122.820 0.133 0.000 1.940 138 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 138 A C 2.246 179.817 177.584 -0.021 0.000 1.176 138 A CA 1.901 53.969 52.037 0.052 0.000 0.631 138 A CB -0.808 18.220 19.000 0.047 0.000 0.814 138 A HN 0.486 nan 8.150 nan 0.000 0.446 139 R N -0.876 119.577 120.500 -0.078 0.000 2.083 139 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 139 R C 2.263 178.458 176.300 -0.176 0.000 1.137 139 R CA 1.855 57.877 56.100 -0.131 0.000 0.951 139 R CB -0.264 29.935 30.300 -0.169 0.000 0.851 139 R HN 0.494 nan 8.270 nan 0.000 0.434 140 Q N 0.425 120.064 119.800 -0.267 0.000 1.993 140 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 140 Q C 1.400 177.344 176.000 -0.093 0.000 0.984 140 Q CA 1.166 56.831 55.803 -0.230 0.000 0.837 140 Q CB -0.717 27.855 28.738 -0.276 0.000 0.902 140 Q HN 0.198 nan 8.270 nan 0.000 0.423 150 T N 1.070 115.628 114.554 0.007 0.000 3.025 150 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 150 T C 1.852 176.561 174.700 0.014 0.000 1.126 150 T CA 1.484 63.594 62.100 0.017 0.000 1.105 150 T CB -0.737 68.139 68.868 0.013 0.000 0.884 150 T HN 0.170 nan 8.240 nan 0.000 0.522 151 I N 1.548 122.116 120.570 -0.002 0.000 2.185 151 I HA -0.216 3.954 4.170 -0.001 0.000 0.246 151 I C 3.231 179.352 176.117 0.006 0.000 1.088 151 I CA 1.713 63.006 61.300 -0.011 0.000 1.347 151 I CB -2.319 35.669 38.000 -0.019 0.000 1.041 151 I HN 0.642 nan 8.210 nan 0.000 0.415 152 R N 0.755 121.262 120.500 0.011 0.000 2.057 152 R HA -0.053 4.286 4.340 -0.001 0.000 0.229 152 R C 2.131 178.442 176.300 0.019 0.000 1.136 152 R CA 1.946 58.051 56.100 0.009 0.000 0.952 152 R CB -1.458 28.843 30.300 0.001 0.000 0.848 152 R HN 0.650 nan 8.270 nan 0.000 0.430 153 I N 1.291 121.889 120.570 0.047 0.000 2.142 153 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 153 I C 2.552 178.789 176.117 0.200 0.000 1.078 153 I CA 1.297 62.656 61.300 0.098 0.000 1.343 153 I CB -0.527 37.568 38.000 0.159 0.000 1.046 153 I HN 0.191 nan 8.210 nan 0.000 0.405 154 L N 0.094 121.421 121.223 0.172 0.000 2.081 154 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 154 L C 2.695 179.680 176.870 0.192 0.000 1.080 154 L CA 1.508 56.455 54.840 0.178 0.000 0.754 154 L CB -0.807 41.291 42.059 0.066 0.000 0.893 154 L HN 0.205 nan 8.230 nan 0.000 0.433 155 R N -0.482 120.090 120.500 0.121 0.000 2.100 155 R HA -0.035 4.305 4.340 -0.001 0.000 0.220 155 R C 2.223 178.576 176.300 0.087 0.000 1.091 155 R CA 0.777 56.956 56.100 0.131 0.000 0.986 155 R CB -0.475 29.866 30.300 0.068 0.000 0.888 155 R HN 0.230 nan 8.270 nan 0.000 0.444 156 L N 0.454 121.673 121.223 -0.006 0.000 2.046 156 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 156 L C 1.703 178.451 176.870 -0.204 0.000 1.077 156 L CA 1.720 56.468 54.840 -0.153 0.000 0.747 156 L CB -0.597 41.295 42.059 -0.278 0.000 0.896 156 L HN -0.017 nan 8.230 nan 0.000 0.432 157 F N -2.339 117.630 119.950 0.031 0.000 2.270 157 F HA -0.134 4.393 4.527 -0.001 0.000 0.295 157 F C 2.333 178.136 175.800 0.005 0.000 1.087 157 F CA 1.281 59.288 58.000 0.013 0.000 1.365 157 F CB -0.665 38.347 39.000 0.019 0.000 1.056 157 F HN 0.106 nan 8.300 nan 0.000 0.506 158 Y N 1.734 122.094 120.300 0.100 0.000 2.081 158 Y HA -0.267 4.282 4.550 -0.001 0.000 0.280 158 Y C 2.322 178.202 175.900 -0.034 0.000 1.163 158 Y CA 1.869 59.969 58.100 0.001 0.000 1.135 158 Y CB -0.432 38.027 38.460 -0.002 0.000 0.970 158 Y HN -0.023 nan 8.280 nan 0.000 0.498 159 E N -0.349 119.771 120.200 -0.134 0.000 2.107 159 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 159 E C 2.256 178.765 176.600 -0.151 0.000 0.982 159 E CA 0.867 57.150 56.400 -0.196 0.000 0.809 159 E CB -0.763 28.892 29.700 -0.075 0.000 0.756 159 E HN 0.441 nan 8.360 nan 0.000 0.459 160 L N 0.784 121.952 121.223 -0.092 0.000 2.042 160 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 160 L C 2.425 179.268 176.870 -0.045 0.000 1.076 160 L CA 1.544 56.346 54.840 -0.062 0.000 0.749 160 L CB -0.634 41.387 42.059 -0.064 0.000 0.893 160 L HN 0.180 nan 8.230 nan 0.000 0.432 161 C N -1.166 118.093 119.300 -0.069 0.000 2.522 161 C HA -0.023 4.437 4.460 -0.001 0.000 0.280 161 C C 2.946 177.834 174.990 -0.171 0.000 1.303 161 C CA 0.812 59.769 59.018 -0.102 0.000 1.709 161 C CB -0.822 26.809 27.740 -0.181 0.000 2.071 161 C HN 0.728 nan 8.230 nan 0.000 0.492 162 S N 0.883 116.402 115.700 -0.303 0.000 2.559 162 S HA -0.118 4.351 4.470 -0.001 0.000 0.250 162 S C 1.264 175.780 174.600 -0.139 0.000 0.977 162 S CA 1.448 59.475 58.200 -0.288 0.000 0.958 162 S CB -0.483 62.414 63.200 -0.505 0.000 0.751 162 S HN 0.866 nan 8.310 nan 0.000 0.534 163 S N -1.278 114.364 115.700 -0.097 0.000 2.692 163 S HA 0.308 4.777 4.470 -0.001 0.000 0.269 163 S C 1.341 175.928 174.600 -0.022 0.000 1.080 163 S CA -0.363 57.803 58.200 -0.057 0.000 1.058 163 S CB 0.042 63.201 63.200 -0.070 0.000 0.982 163 S HN 0.268 nan 8.310 nan 0.000 0.534 164 Q N 1.656 121.451 119.800 -0.010 0.000 2.422 164 Q HA 0.437 4.776 4.340 -0.001 0.000 0.255 164 Q C 1.028 177.053 176.000 0.040 0.000 0.864 164 Q CA 0.630 56.440 55.803 0.012 0.000 0.968 164 Q CB 0.108 28.851 28.738 0.008 0.000 1.130 164 Q HN 0.616 nan 8.270 nan 0.000 0.556 165 G N 1.646 110.489 108.800 0.072 0.000 2.138 165 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.244 165 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.244 165 G C -0.571 174.396 174.900 0.112 0.000 1.166 165 G CA 0.108 45.294 45.100 0.144 0.000 0.902 165 G HN 0.024 nan 8.290 nan 0.000 0.460 166 K N 2.560 122.992 120.400 0.054 0.000 2.414 166 K HA 0.156 4.475 4.320 -0.001 0.000 0.251 166 K C 0.744 177.314 176.600 -0.050 0.000 1.037 166 K CA -0.608 55.682 56.287 0.004 0.000 0.980 166 K CB 1.091 33.588 32.500 -0.005 0.000 1.280 166 K HN 0.583 nan 8.250 nan 0.000 0.451 167 R N 1.934 122.352 120.500 -0.136 0.000 2.566 167 R HA 0.000 4.340 4.340 -0.001 0.000 0.273 167 R C -0.690 175.519 176.300 -0.153 0.000 0.981 167 R CA 0.274 56.214 56.100 -0.267 0.000 1.091 167 R CB 0.430 30.460 30.300 -0.450 0.000 0.924 167 R HN 0.218 nan 8.270 nan 0.000 0.411 168 V N 5.783 125.615 119.914 -0.136 0.000 2.350 168 V HA 0.254 4.374 4.120 -0.001 0.000 0.285 168 V C 1.331 177.377 176.094 -0.081 0.000 1.014 168 V CA 0.262 62.511 62.300 -0.085 0.000 0.831 168 V CB 0.882 32.673 31.823 -0.052 0.000 1.000 168 V HN 1.180 nan 8.190 nan 0.000 0.433 169 G N 4.722 113.479 108.800 -0.073 0.000 2.740 169 G HA2 -0.476 3.483 3.960 -0.001 0.000 0.365 169 G HA3 -0.476 3.483 3.960 -0.001 0.000 0.365 169 G C 0.907 175.759 174.900 -0.080 0.000 1.135 169 G CA 1.675 46.738 45.100 -0.061 0.000 0.948 169 G HN 0.732 nan 8.290 nan 0.000 0.629 170 D N 0.641 121.023 120.400 -0.029 0.000 2.264 170 D HA 0.195 4.834 4.640 -0.001 0.000 0.208 170 D C 1.483 177.764 176.300 -0.031 0.000 0.966 170 D CA 1.837 55.843 54.000 0.010 0.000 0.864 170 D CB 0.032 40.895 40.800 0.104 0.000 0.933 170 D HN 0.668 nan 8.370 nan 0.000 0.499 171 T N -2.420 112.062 114.554 -0.120 0.000 2.861 171 T HA 0.352 4.701 4.350 -0.001 0.000 0.287 171 T C -0.685 173.854 174.700 -0.267 0.000 1.003 171 T CA -0.864 61.107 62.100 -0.215 0.000 0.977 171 T CB 0.833 69.483 68.868 -0.364 0.000 0.996 171 T HN -0.107 nan 8.240 nan 0.000 0.448 172 Y N 1.895 122.100 120.300 -0.159 0.000 2.465 172 Y HA 0.366 4.915 4.550 -0.001 0.000 0.331 172 Y C 1.192 177.009 175.900 -0.138 0.000 1.102 172 Y CA 0.061 58.094 58.100 -0.111 0.000 1.358 172 Y CB 0.618 39.033 38.460 -0.075 0.000 1.213 172 Y HN 0.616 nan 8.280 nan 0.000 0.525 173 E N 5.257 125.472 120.200 0.025 0.000 2.216 173 E HA 0.496 4.846 4.350 -0.001 0.000 0.260 173 E C -1.214 175.397 176.600 0.019 0.000 0.880 173 E CA -0.459 55.934 56.400 -0.011 0.000 0.765 173 E CB 1.377 31.052 29.700 -0.042 0.000 1.174 173 E HN 0.556 nan 8.360 nan 0.000 0.417 174 I N -0.144 120.441 120.570 0.025 0.000 2.934 174 I HA 0.470 4.639 4.170 -0.001 0.000 0.306 174 I C -0.256 175.876 176.117 0.026 0.000 1.110 174 I CA -1.015 60.302 61.300 0.029 0.000 1.019 174 I CB 2.366 40.392 38.000 0.043 0.000 1.227 174 I HN 0.133 nan 8.210 nan 0.000 0.434 175 T N 5.458 120.026 114.554 0.023 0.000 2.821 175 T HA 0.719 5.069 4.350 -0.001 0.000 0.307 175 T C -0.472 174.243 174.700 0.026 0.000 1.034 175 T CA -0.492 61.622 62.100 0.023 0.000 0.953 175 T CB 0.278 69.155 68.868 0.015 0.000 0.968 175 T HN 0.640 nan 8.240 nan 0.000 0.462 176 M N 2.184 121.806 119.600 0.036 0.000 2.298 176 M HA 0.409 4.888 4.480 -0.001 0.000 0.255 176 M C -3.266 173.061 176.300 0.045 0.000 1.021 176 M CA -2.009 53.312 55.300 0.034 0.000 0.968 176 M CB 2.162 34.781 32.600 0.031 0.000 2.037 176 M HN 0.073 nan 8.290 nan 0.000 0.478 177 P HA 0.135 nan 4.420 nan 0.000 0.271 177 P C -0.604 176.718 177.300 0.036 0.000 1.220 177 P CA -0.233 62.889 63.100 0.036 0.000 0.768 177 P CB 1.347 33.061 31.700 0.024 0.000 0.848 178 L N 2.866 124.120 121.223 0.052 0.000 3.267 178 L HA 0.179 4.519 4.340 -0.001 0.000 0.289 178 L C 0.557 177.453 176.870 0.043 0.000 1.260 178 L CA -0.435 54.434 54.840 0.047 0.000 1.034 178 L CB -1.074 41.037 42.059 0.087 0.000 1.413 178 L HN 0.376 nan 8.230 nan 0.000 0.594 179 S N 1.189 116.910 115.700 0.035 0.000 4.212 179 S HA -0.225 4.244 4.470 -0.001 0.000 0.377 179 S C 1.463 176.081 174.600 0.029 0.000 0.564 179 S CA 0.491 58.708 58.200 0.029 0.000 1.469 179 S CB -0.245 62.964 63.200 0.015 0.000 1.665 179 S HN 0.580 nan 8.310 nan 0.000 0.397 180 Q N 3.578 123.405 119.800 0.044 0.000 2.431 180 Q HA -0.385 3.954 4.340 -0.001 0.000 0.367 180 Q C 1.996 178.018 176.000 0.036 0.000 0.892 180 Q CA 2.593 58.426 55.803 0.051 0.000 0.960 180 Q CB -1.063 27.706 28.738 0.052 0.000 1.038 180 Q HN 0.984 nan 8.270 nan 0.000 0.694 181 K N -0.020 120.396 120.400 0.026 0.000 2.393 181 K HA -0.332 3.988 4.320 -0.001 0.000 0.213 181 K C 1.922 178.524 176.600 0.003 0.000 0.942 181 K CA 2.805 59.098 56.287 0.009 0.000 0.932 181 K CB -0.775 31.717 32.500 -0.014 0.000 1.087 181 K HN 0.318 nan 8.250 nan 0.000 0.504 182 S N 1.346 117.045 115.700 -0.002 0.000 2.434 182 S HA -0.226 4.244 4.470 -0.001 0.000 0.240 182 S C 2.145 176.736 174.600 -0.016 0.000 1.052 182 S CA 2.180 60.373 58.200 -0.012 0.000 1.198 182 S CB -0.528 62.664 63.200 -0.013 0.000 1.124 182 S HN 0.445 nan 8.310 nan 0.000 0.426 183 I N 1.380 121.943 120.570 -0.012 0.000 2.091 183 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 183 I C 2.707 178.819 176.117 -0.009 0.000 1.046 183 I CA 1.514 62.801 61.300 -0.022 0.000 1.306 183 I CB -1.057 36.943 38.000 -0.001 0.000 1.018 183 I HN 0.467 nan 8.210 nan 0.000 0.404 184 G N -0.205 108.604 108.800 0.015 0.000 2.507 184 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.221 184 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.221 184 G C 1.468 176.363 174.900 -0.008 0.000 1.119 184 G CA 1.091 46.203 45.100 0.020 0.000 0.751 184 G HN 0.465 nan 8.290 nan 0.000 0.574 185 E N -0.086 120.104 120.200 -0.017 0.000 2.011 185 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 185 E C 2.478 179.062 176.600 -0.026 0.000 0.980 185 E CA 0.359 56.743 56.400 -0.026 0.000 0.814 185 E CB -0.156 29.527 29.700 -0.027 0.000 0.775 185 E HN 0.385 nan 8.360 nan 0.000 0.454 186 I N 1.309 121.860 120.570 -0.032 0.000 2.151 186 I HA -0.422 3.747 4.170 -0.001 0.000 0.236 186 I C 2.774 178.871 176.117 -0.034 0.000 1.000 186 I CA 2.166 63.442 61.300 -0.040 0.000 1.285 186 I CB -0.758 37.205 38.000 -0.062 0.000 0.994 186 I HN 0.339 nan 8.210 nan 0.000 0.396 187 T N -1.605 112.930 114.554 -0.033 0.000 3.072 187 T HA 0.143 4.493 4.350 -0.001 0.000 0.266 187 T C 1.504 176.196 174.700 -0.013 0.000 1.127 187 T CA 0.703 62.789 62.100 -0.023 0.000 1.107 187 T CB 0.065 68.923 68.868 -0.017 0.000 0.910 187 T HN 0.784 nan 8.240 nan 0.000 0.513 188 G N 0.485 109.276 108.800 -0.015 0.000 2.143 188 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.249 188 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.249 188 G C 0.107 175.001 174.900 -0.010 0.000 0.981 188 G CA 0.036 45.128 45.100 -0.014 0.000 0.665 188 G HN 0.701 nan 8.290 nan 0.000 0.528 189 V N 0.240 120.155 119.914 0.001 0.000 3.003 189 V HA 0.331 4.450 4.120 -0.001 0.000 0.305 189 V C 1.166 177.279 176.094 0.030 0.000 1.078 189 V CA -0.328 61.986 62.300 0.023 0.000 1.083 189 V CB 1.320 33.164 31.823 0.034 0.000 1.039 189 V HN 0.464 nan 8.190 nan 0.000 0.481 190 H N 3.239 122.268 119.070 -0.069 0.000 2.764 190 H HA 0.088 4.644 4.556 -0.001 0.000 0.341 190 H C 1.687 176.918 175.328 -0.161 0.000 1.072 190 H CA -0.086 55.875 56.048 -0.145 0.000 1.444 190 H CB 0.549 30.198 29.762 -0.187 0.000 1.458 190 H HN 0.878 nan 8.280 nan 0.000 0.572 191 H N 3.266 122.508 119.070 0.286 0.000 2.460 191 H HA -0.160 4.396 4.556 -0.001 0.000 0.297 191 H C 1.530 176.908 175.328 0.082 0.000 1.103 191 H CA 1.325 57.458 56.048 0.142 0.000 1.292 191 H CB -0.599 29.220 29.762 0.096 0.000 1.376 191 H HN 0.366 nan 8.280 nan 0.000 0.531 192 V N 1.890 121.570 119.914 -0.389 0.000 2.223 192 V HA -0.361 3.759 4.120 -0.001 0.000 0.246 192 V C 2.797 178.818 176.094 -0.122 0.000 1.045 192 V CA 2.927 65.031 62.300 -0.326 0.000 1.004 192 V CB -1.257 30.174 31.823 -0.653 0.000 0.641 192 V HN 0.504 nan 8.190 nan 0.000 0.457 193 T N 0.602 115.098 114.554 -0.098 0.000 2.653 193 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 193 T C 1.815 176.526 174.700 0.017 0.000 1.035 193 T CA 2.106 64.192 62.100 -0.023 0.000 1.154 193 T CB -0.587 68.286 68.868 0.009 0.000 0.862 193 T HN 0.317 nan 8.240 nan 0.000 0.441 194 V N 1.551 121.490 119.914 0.042 0.000 2.218 194 V HA -0.264 3.856 4.120 -0.001 0.000 0.251 194 V C 2.657 178.791 176.094 0.065 0.000 1.057 194 V CA 2.347 64.690 62.300 0.070 0.000 1.022 194 V CB -1.401 30.477 31.823 0.093 0.000 0.645 194 V HN 0.427 nan 8.190 nan 0.000 0.451 195 S N 0.524 116.260 115.700 0.061 0.000 2.359 195 S HA -0.263 4.207 4.470 -0.001 0.000 0.222 195 S C 2.011 176.631 174.600 0.033 0.000 1.038 195 S CA 2.290 60.523 58.200 0.055 0.000 1.051 195 S CB -0.495 62.744 63.200 0.066 0.000 0.944 195 S HN 0.791 nan 8.310 nan 0.000 0.433 196 R N 0.692 121.198 120.500 0.011 0.000 2.323 196 R HA 0.228 4.567 4.340 -0.001 0.000 0.198 196 R C 1.597 177.903 176.300 0.010 0.000 0.988 196 R CA 0.449 56.551 56.100 0.003 0.000 1.041 196 R CB -0.279 30.011 30.300 -0.017 0.000 0.926 196 R HN 0.257 nan 8.270 nan 0.000 0.476 197 V N 0.239 120.168 119.914 0.025 0.000 2.878 197 V HA 0.015 4.135 4.120 -0.001 0.000 0.250 197 V C 1.639 177.758 176.094 0.042 0.000 1.075 197 V CA 0.734 63.056 62.300 0.037 0.000 1.096 197 V CB 0.091 31.947 31.823 0.055 0.000 0.724 197 V HN 0.383 nan 8.190 nan 0.000 0.467 198 L N -0.136 121.115 121.223 0.045 0.000 2.240 198 L HA 0.127 4.466 4.340 -0.001 0.000 0.211 198 L C 2.489 179.366 176.870 0.012 0.000 1.106 198 L CA 1.911 56.771 54.840 0.033 0.000 0.793 198 L CB -1.235 40.855 42.059 0.053 0.000 0.927 198 L HN 0.433 nan 8.230 nan 0.000 0.446 199 A N -1.079 121.749 122.820 0.014 0.000 1.943 199 A HA -0.060 4.260 4.320 -0.001 0.000 0.213 199 A C 2.179 179.763 177.584 0.001 0.000 1.181 199 A CA 0.954 52.995 52.037 0.006 0.000 0.653 199 A CB -0.909 18.095 19.000 0.007 0.000 0.833 199 A HN 0.537 nan 8.150 nan 0.000 0.451 200 C N -0.429 118.873 119.300 0.003 0.000 2.507 200 C HA 0.706 5.166 4.460 -0.001 0.000 0.301 200 C C 1.669 176.661 174.990 0.003 0.000 1.351 200 C CA 0.524 59.544 59.018 0.002 0.000 1.650 200 C CB -1.527 26.215 27.740 0.003 0.000 1.676 200 C HN 0.478 nan 8.230 nan 0.000 0.594 201 L N -2.207 119.015 121.223 -0.001 0.000 2.966 201 L HA 0.118 4.458 4.340 -0.001 0.000 0.262 201 L C 2.337 179.202 176.870 -0.007 0.000 1.068 201 L CA 0.198 55.036 54.840 -0.004 0.000 1.004 201 L CB -0.579 41.471 42.059 -0.014 0.000 1.629 201 L HN 0.223 nan 8.230 nan 0.000 0.542 202 K N 1.016 121.410 120.400 -0.010 0.000 2.044 202 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 202 K C 2.180 178.769 176.600 -0.019 0.000 1.049 202 K CA 1.650 57.931 56.287 -0.010 0.000 0.927 202 K CB 0.096 32.593 32.500 -0.005 0.000 0.713 202 K HN 0.097 nan 8.250 nan 0.000 0.443 203 R N 0.601 121.092 120.500 -0.015 0.000 2.127 203 R HA -0.152 4.188 4.340 -0.001 0.000 0.219 203 R C 1.989 178.276 176.300 -0.022 0.000 1.133 203 R CA 1.855 57.944 56.100 -0.018 0.000 0.890 203 R CB -0.322 29.972 30.300 -0.011 0.000 0.804 203 R HN 0.166 nan 8.270 nan 0.000 0.443 204 E N 0.182 120.374 120.200 -0.013 0.000 2.196 204 E HA -0.313 4.037 4.350 -0.001 0.000 0.222 204 E C 1.051 177.640 176.600 -0.019 0.000 1.072 204 E CA 1.673 58.067 56.400 -0.010 0.000 0.902 204 E CB -0.282 29.419 29.700 0.002 0.000 0.780 204 E HN 0.535 nan 8.360 nan 0.000 0.467 205 N N -2.354 116.334 118.700 -0.020 0.000 2.902 205 N HA -0.113 4.626 4.740 -0.001 0.000 0.158 205 N C 0.864 176.378 175.510 0.007 0.000 1.215 205 N CA 0.773 53.796 53.050 -0.046 0.000 1.567 205 N CB -1.238 37.209 38.487 -0.067 0.000 1.050 205 N HN 0.114 nan 8.380 nan 0.000 0.671 206 I N 0.599 121.194 120.570 0.042 0.000 2.202 206 I HA -0.034 4.136 4.170 -0.001 0.000 0.242 206 I C 1.296 177.508 176.117 0.160 0.000 1.091 206 I CA 1.211 62.565 61.300 0.089 0.000 1.368 206 I CB 0.013 38.044 38.000 0.053 0.000 1.058 206 I HN 0.141 nan 8.210 nan 0.000 0.410 207 L N -0.425 120.859 121.223 0.102 0.000 2.333 207 L HA 0.530 4.870 4.340 -0.001 0.000 0.263 207 L C -1.706 175.236 176.870 0.119 0.000 1.014 207 L CA -0.603 54.275 54.840 0.062 0.000 0.820 207 L CB 2.374 44.326 42.059 -0.179 0.000 1.352 207 L HN -0.085 nan 8.230 nan 0.000 0.421 208 D N 1.152 121.613 120.400 0.101 0.000 2.863 208 D HA 0.275 4.914 4.640 -0.001 0.000 0.245 208 D C -0.269 176.019 176.300 -0.020 0.000 1.211 208 D CA -0.399 53.654 54.000 0.088 0.000 0.888 208 D CB 1.766 42.725 40.800 0.266 0.000 1.483 208 D HN 0.457 nan 8.370 nan 0.000 0.533 209 K N 2.569 122.953 120.400 -0.026 0.000 2.313 209 K HA 0.124 4.444 4.320 -0.001 0.000 0.197 209 K C 0.239 176.861 176.600 0.035 0.000 1.061 209 K CA 0.146 56.430 56.287 -0.004 0.000 0.980 209 K CB 0.076 32.585 32.500 0.015 0.000 0.888 209 K HN 0.396 nan 8.250 nan 0.000 0.502 210 K N 3.635 124.056 120.400 0.035 0.000 2.419 210 K HA -0.194 4.126 4.320 -0.001 0.000 0.258 210 K C 0.150 176.772 176.600 0.037 0.000 1.089 210 K CA 1.672 57.981 56.287 0.037 0.000 1.180 210 K CB -1.047 31.474 32.500 0.035 0.000 0.778 210 K HN 0.464 nan 8.250 nan 0.000 0.492 211 K N -0.067 120.355 120.400 0.036 0.000 5.203 211 K HA -0.170 4.149 4.320 -0.001 0.000 0.375 211 K C 0.472 177.094 176.600 0.037 0.000 1.724 211 K CA 1.015 57.321 56.287 0.032 0.000 0.812 211 K CB -1.269 31.247 32.500 0.027 0.000 1.079 211 K HN 0.928 nan 8.250 nan 0.000 0.516 212 N N 1.675 120.394 118.700 0.032 0.000 2.203 212 N HA 0.057 4.796 4.740 -0.001 0.000 0.207 212 N C -0.154 175.378 175.510 0.036 0.000 1.130 212 N CA 0.012 53.083 53.050 0.034 0.000 0.861 212 N CB 0.822 39.325 38.487 0.025 0.000 1.005 212 N HN 0.213 nan 8.380 nan 0.000 0.507 213 K N 1.291 121.711 120.400 0.034 0.000 2.274 213 K HA 0.422 4.742 4.320 -0.001 0.000 0.262 213 K C -0.723 175.894 176.600 0.028 0.000 0.961 213 K CA -0.462 55.842 56.287 0.028 0.000 0.833 213 K CB 1.562 34.072 32.500 0.017 0.000 1.102 213 K HN -0.045 nan 8.250 nan 0.000 0.436 214 I N 5.559 126.149 120.570 0.034 0.000 2.474 214 I HA 0.214 4.383 4.170 -0.001 0.000 0.287 214 I C -0.420 175.666 176.117 -0.051 0.000 1.048 214 I CA -0.086 61.225 61.300 0.018 0.000 1.383 214 I CB 0.597 38.650 38.000 0.089 0.000 1.412 214 I HN 0.508 nan 8.210 nan 0.000 0.531 215 I N 7.040 127.537 120.570 -0.122 0.000 2.476 215 I HA 0.288 4.457 4.170 -0.001 0.000 0.281 215 I C -0.855 175.046 176.117 -0.360 0.000 1.040 215 I CA -0.690 60.430 61.300 -0.300 0.000 1.094 215 I CB 1.379 39.127 38.000 -0.420 0.000 1.219 215 I HN 0.061 nan 8.210 nan 0.000 0.450 216 V N 6.157 125.924 119.914 -0.245 0.000 2.350 216 V HA 0.203 4.322 4.120 -0.001 0.000 0.276 216 V C 0.071 176.123 176.094 -0.069 0.000 1.028 216 V CA -0.081 62.160 62.300 -0.100 0.000 0.860 216 V CB 0.957 32.774 31.823 -0.010 0.000 0.990 216 V HN 0.609 nan 8.190 nan 0.000 0.453 217 Y N 2.415 122.777 120.300 0.103 0.000 2.510 217 Y HA 0.275 4.824 4.550 -0.001 0.000 0.273 217 Y C 1.129 177.102 175.900 0.121 0.000 1.119 217 Y CA 0.085 58.237 58.100 0.088 0.000 1.286 217 Y CB 0.534 39.014 38.460 0.034 0.000 1.061 217 Y HN 0.587 nan 8.280 nan 0.000 0.542 218 N N -0.104 118.755 118.700 0.264 0.000 2.519 218 N HA 0.166 4.905 4.740 -0.001 0.000 0.291 218 N C -0.282 175.338 175.510 0.184 0.000 1.107 218 N CA -0.211 52.968 53.050 0.215 0.000 0.904 218 N CB 1.511 40.086 38.487 0.146 0.000 1.500 218 N HN -0.006 nan 8.380 nan 0.000 0.510 219 L N 3.257 124.626 121.223 0.242 0.000 2.130 219 L HA 0.454 4.793 4.340 -0.001 0.000 0.200 219 L C 2.032 178.985 176.870 0.138 0.000 1.075 219 L CA 1.868 56.792 54.840 0.140 0.000 0.768 219 L CB -0.978 41.170 42.059 0.149 0.000 0.933 219 L HN 0.729 nan 8.230 nan 0.000 0.451 220 G N -0.936 107.948 108.800 0.140 0.000 2.503 220 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.221 220 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.221 220 G C 1.518 176.458 174.900 0.068 0.000 1.131 220 G CA 1.095 46.252 45.100 0.095 0.000 0.756 220 G HN 0.477 nan 8.290 nan 0.000 0.572 221 E N -0.849 119.391 120.200 0.067 0.000 2.347 221 E HA 0.056 4.406 4.350 -0.001 0.000 0.196 221 E C 2.241 178.879 176.600 0.064 0.000 1.008 221 E CA 0.067 56.506 56.400 0.065 0.000 0.852 221 E CB -0.081 29.651 29.700 0.052 0.000 0.783 221 E HN 0.320 nan 8.360 nan 0.000 0.505 222 L N 0.768 122.011 121.223 0.034 0.000 2.068 222 L HA -0.025 4.315 4.340 -0.001 0.000 0.204 222 L C 2.124 178.864 176.870 -0.216 0.000 1.076 222 L CA 1.633 56.464 54.840 -0.015 0.000 0.753 222 L CB -0.373 41.732 42.059 0.077 0.000 0.910 222 L HN -0.020 nan 8.230 nan 0.000 0.439 223 K N -1.403 118.803 120.400 -0.323 0.000 2.057 223 K HA -0.233 4.087 4.320 -0.001 0.000 0.206 223 K C 2.280 178.732 176.600 -0.246 0.000 1.050 223 K CA 1.270 57.228 56.287 -0.548 0.000 0.935 223 K CB -0.341 31.956 32.500 -0.338 0.000 0.715 223 K HN 0.484 nan 8.250 nan 0.000 0.439 224 H N 0.804 119.778 119.070 -0.159 0.000 2.319 224 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 224 H C 1.899 177.171 175.328 -0.093 0.000 1.092 224 H CA 1.572 57.562 56.048 -0.097 0.000 1.302 224 H CB -0.135 29.595 29.762 -0.053 0.000 1.373 224 H HN 0.194 nan 8.280 nan 0.000 0.497 225 L N 1.899 123.000 121.223 -0.203 0.000 2.622 225 L HA -0.035 4.304 4.340 -0.001 0.000 0.233 225 L C 1.035 177.790 176.870 -0.192 0.000 1.156 225 L CA 0.284 54.996 54.840 -0.213 0.000 0.866 225 L CB -0.070 41.953 42.059 -0.060 0.000 0.980 225 L HN 0.293 nan 8.230 nan 0.000 0.448 226 S N 0.000 115.563 115.700 -0.228 0.000 2.498 226 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 226 S CA 0.000 58.075 58.200 -0.209 0.000 1.107 226 S CB 0.000 63.010 63.200 -0.317 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517