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 2i1s_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFEKVYHLKL SIKGITPQIW RRIQVPENYT FLDLHKAIQA VMDWEDYHLH DATA SEQUENCE EFEMVNPKTG MLDKIGAEGD XXXXXXXPLV SEKKAKLSDY FTLENKEALY DATA SEQUENCE TYDFGDNWQV KVRLEKILPR KEGVEYPICT AGKRAAVPED SGGVWGYEEM DATA SEQUENCE LEVLKDSEHE EYEDTVLWLG DDFDPEYFDP KDVSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.786 174.700 0.144 0.000 1.109 4 T CA 0.000 62.122 62.100 0.037 0.000 1.349 4 T CB 0.000 68.930 68.868 0.103 0.000 0.612 5 F N 0.224 120.137 119.950 -0.061 0.000 2.631 5 F HA 0.934 5.469 4.527 0.012 0.000 0.308 5 F C 0.380 176.122 175.800 -0.098 0.000 1.097 5 F CA -1.202 56.741 58.000 -0.095 0.000 0.952 5 F CB 1.127 40.034 39.000 -0.154 0.000 1.307 5 F HN -0.192 nan 8.300 nan 0.000 0.450 6 E N 1.159 121.347 120.200 -0.020 0.000 2.152 6 E HA 0.135 4.492 4.350 0.011 0.000 0.195 6 E C -0.347 176.236 176.600 -0.027 0.000 0.934 6 E CA 0.348 56.694 56.400 -0.090 0.000 0.869 6 E CB 0.135 29.814 29.700 -0.035 0.000 0.842 6 E HN 0.621 nan 8.360 nan 0.000 0.472 7 K N 1.837 122.271 120.400 0.057 0.000 2.095 7 K HA 0.457 4.783 4.320 0.011 0.000 0.252 7 K C 0.113 176.706 176.600 -0.011 0.000 0.977 7 K CA -0.561 55.757 56.287 0.050 0.000 0.900 7 K CB 2.446 35.011 32.500 0.108 0.000 1.060 7 K HN -0.080 nan 8.250 nan 0.000 0.449 8 V N -1.086 118.800 119.914 -0.047 0.000 2.628 8 V HA 0.405 4.531 4.120 0.011 0.000 0.306 8 V C -1.173 175.020 176.094 0.165 0.000 1.045 8 V CA -1.032 61.153 62.300 -0.192 0.000 0.905 8 V CB 0.929 32.407 31.823 -0.576 0.000 0.997 8 V HN 0.493 nan 8.190 nan 0.000 0.436 9 Y N 3.333 123.513 120.300 -0.201 0.000 2.404 9 Y HA 0.448 5.004 4.550 0.010 0.000 0.344 9 Y C 0.993 176.827 175.900 -0.109 0.000 0.995 9 Y CA -0.976 57.048 58.100 -0.126 0.000 1.201 9 Y CB 0.039 38.339 38.460 -0.266 0.000 1.151 9 Y HN 0.691 nan 8.280 nan 0.000 0.517 10 H N 5.401 124.463 119.070 -0.014 0.000 2.846 10 H HA 0.299 4.862 4.556 0.011 0.000 0.278 10 H C -0.532 174.759 175.328 -0.063 0.000 1.117 10 H CA -0.298 55.732 56.048 -0.031 0.000 1.406 10 H CB 0.764 30.517 29.762 -0.015 0.000 1.445 10 H HN 0.456 nan 8.280 nan 0.000 0.469 11 L N 3.434 124.664 121.223 0.012 0.000 2.317 11 L HA 0.358 4.705 4.340 0.011 0.000 0.281 11 L C 0.243 177.124 176.870 0.018 0.000 1.024 11 L CA -0.660 54.161 54.840 -0.031 0.000 0.810 11 L CB 2.066 44.065 42.059 -0.100 0.000 1.240 11 L HN 0.410 nan 8.230 nan 0.000 0.427 12 K N 3.608 124.021 120.400 0.022 0.000 2.159 12 K HA 0.659 4.986 4.320 0.011 0.000 0.266 12 K C -1.359 175.283 176.600 0.070 0.000 0.975 12 K CA -0.566 55.746 56.287 0.042 0.000 0.865 12 K CB 1.112 33.595 32.500 -0.028 0.000 1.087 12 K HN 0.510 nan 8.250 nan 0.000 0.446 13 L N 2.813 124.096 121.223 0.101 0.000 2.349 13 L HA 0.403 4.749 4.340 0.011 0.000 0.278 13 L C -0.853 176.090 176.870 0.122 0.000 0.996 13 L CA -0.787 54.108 54.840 0.093 0.000 0.825 13 L CB 1.996 44.073 42.059 0.030 0.000 1.243 13 L HN 0.571 nan 8.230 nan 0.000 0.412 14 S N 3.764 119.542 115.700 0.130 0.000 2.561 14 S HA 0.550 5.027 4.470 0.011 0.000 0.303 14 S C -0.198 174.485 174.600 0.140 0.000 1.110 14 S CA -0.560 57.726 58.200 0.145 0.000 1.034 14 S CB 1.838 65.116 63.200 0.131 0.000 1.010 14 S HN 0.408 nan 8.310 nan 0.000 0.482 15 I N 3.261 123.899 120.570 0.114 0.000 2.587 15 I HA 0.039 4.216 4.170 0.011 0.000 0.284 15 I C 0.676 176.883 176.117 0.149 0.000 1.134 15 I CA 0.122 61.512 61.300 0.151 0.000 1.410 15 I CB 0.310 38.368 38.000 0.096 0.000 1.392 15 I HN 0.425 nan 8.210 nan 0.000 0.545 16 K N 4.595 125.094 120.400 0.165 0.000 2.326 16 K HA 0.278 4.604 4.320 0.011 0.000 0.275 16 K C 1.067 177.712 176.600 0.074 0.000 1.018 16 K CA 0.597 56.953 56.287 0.115 0.000 0.962 16 K CB 0.694 33.258 32.500 0.107 0.000 0.953 16 K HN 0.928 nan 8.250 nan 0.000 0.475 17 G N 1.952 110.768 108.800 0.027 0.000 2.176 17 G HA2 -0.266 3.701 3.960 0.011 0.000 0.253 17 G HA3 -0.266 3.701 3.960 0.011 0.000 0.253 17 G C 0.009 174.870 174.900 -0.066 0.000 0.979 17 G CA -0.242 44.817 45.100 -0.068 0.000 0.641 17 G HN 0.514 nan 8.290 nan 0.000 0.530 18 I N 1.954 122.548 120.570 0.040 0.000 2.404 18 I HA 0.590 4.767 4.170 0.011 0.000 0.293 18 I C 0.456 176.640 176.117 0.111 0.000 0.992 18 I CA -0.133 61.223 61.300 0.093 0.000 1.149 18 I CB 2.149 40.254 38.000 0.175 0.000 1.315 18 I HN 0.255 nan 8.210 nan 0.000 0.446 19 T N 3.141 117.767 114.554 0.119 0.000 2.876 19 T HA 0.642 4.998 4.350 0.011 0.000 0.289 19 T C -2.515 172.254 174.700 0.115 0.000 1.014 19 T CA -2.014 60.156 62.100 0.115 0.000 0.986 19 T CB 1.517 70.448 68.868 0.105 0.000 1.021 19 T HN 0.138 nan 8.240 nan 0.000 0.458 20 P HA 0.081 nan 4.420 nan 0.000 0.269 20 P C -0.300 177.076 177.300 0.127 0.000 1.211 20 P CA -0.359 62.808 63.100 0.111 0.000 0.781 20 P CB 0.320 32.080 31.700 0.101 0.000 0.877 21 Q N 1.240 121.132 119.800 0.154 0.000 2.311 21 Q HA 0.145 4.491 4.340 0.011 0.000 0.272 21 Q C -0.665 175.447 176.000 0.188 0.000 1.012 21 Q CA 0.047 55.964 55.803 0.191 0.000 0.891 21 Q CB 0.031 28.906 28.738 0.228 0.000 1.201 21 Q HN 0.338 nan 8.270 nan 0.000 0.391 22 I N 6.641 127.275 120.570 0.107 0.000 2.315 22 I HA 0.405 4.581 4.170 0.011 0.000 0.291 22 I C -0.294 175.825 176.117 0.003 0.000 1.006 22 I CA -0.481 60.791 61.300 -0.047 0.000 1.265 22 I CB 0.284 38.229 38.000 -0.092 0.000 1.387 22 I HN 0.587 nan 8.210 nan 0.000 0.475 23 W N 5.856 127.039 121.300 -0.195 0.000 3.075 23 W HA 0.649 5.315 4.660 0.010 0.000 0.334 23 W C -1.635 174.707 176.519 -0.294 0.000 1.243 23 W CA -0.973 56.258 57.345 -0.190 0.000 1.170 23 W CB 1.360 30.763 29.460 -0.096 0.000 1.452 23 W HN 0.306 nan 8.180 nan 0.000 0.572 24 R N 1.943 122.500 120.500 0.095 0.000 2.725 24 R HA 0.545 4.892 4.340 0.011 0.000 0.277 24 R C -0.904 175.587 176.300 0.319 0.000 0.987 24 R CA -1.263 54.840 56.100 0.005 0.000 0.901 24 R CB 2.830 33.014 30.300 -0.193 0.000 1.207 24 R HN 0.592 nan 8.270 nan 0.000 0.463 25 R N 2.046 122.752 120.500 0.343 0.000 2.387 25 R HA 0.583 4.930 4.340 0.011 0.000 0.314 25 R C -0.112 176.278 176.300 0.149 0.000 0.958 25 R CA -0.528 55.723 56.100 0.251 0.000 0.846 25 R CB 1.358 31.834 30.300 0.292 0.000 1.147 25 R HN 0.668 nan 8.270 nan 0.000 0.447 26 I N -0.854 119.759 120.570 0.072 0.000 2.828 26 I HA 0.473 4.649 4.170 0.011 0.000 0.302 26 I C -1.124 174.929 176.117 -0.107 0.000 1.101 26 I CA -1.149 60.153 61.300 0.003 0.000 1.031 26 I CB 2.547 40.559 38.000 0.020 0.000 1.231 26 I HN 0.441 nan 8.210 nan 0.000 0.427 27 Q N 3.942 123.632 119.800 -0.183 0.000 2.322 27 Q HA 0.650 4.997 4.340 0.011 0.000 0.265 27 Q C -0.885 174.938 176.000 -0.294 0.000 0.985 27 Q CA -0.976 54.674 55.803 -0.256 0.000 0.849 27 Q CB 2.947 31.515 28.738 -0.283 0.000 1.274 27 Q HN 0.677 nan 8.270 nan 0.000 0.449 28 V N -0.486 119.175 119.914 -0.421 0.000 2.769 28 V HA 0.667 4.793 4.120 0.011 0.000 0.312 28 V C -2.739 172.788 176.094 -0.946 0.000 1.061 28 V CA -3.241 58.623 62.300 -0.727 0.000 0.931 28 V CB 1.488 32.885 31.823 -0.710 0.000 1.010 28 V HN 0.541 nan 8.190 nan 0.000 0.433 29 P HA 0.079 nan 4.420 nan 0.000 0.264 29 P C 0.789 177.427 177.300 -1.104 0.000 1.183 29 P CA 0.349 62.534 63.100 -1.525 0.000 0.763 29 P CB 0.409 30.922 31.700 -1.980 0.000 0.807 30 E N 3.120 122.788 120.200 -0.887 0.000 2.209 30 E HA -0.274 4.083 4.350 0.011 0.000 0.196 30 E C 0.906 177.162 176.600 -0.572 0.000 0.993 30 E CA 1.215 57.034 56.400 -0.968 0.000 0.819 30 E CB -0.665 28.700 29.700 -0.558 0.000 0.745 30 E HN 0.383 nan 8.360 nan 0.000 0.477 31 N N 0.164 118.641 118.700 -0.371 0.000 2.449 31 N HA -0.110 4.636 4.740 0.011 0.000 0.191 31 N C -0.516 174.961 175.510 -0.056 0.000 1.161 31 N CA -0.065 52.897 53.050 -0.147 0.000 0.863 31 N CB -0.440 38.021 38.487 -0.043 0.000 0.980 31 N HN 0.087 nan 8.380 nan 0.000 0.458 32 Y N 2.315 122.400 120.300 -0.359 0.000 2.610 32 Y HA 0.040 4.598 4.550 0.013 0.000 0.332 32 Y C 1.575 177.351 175.900 -0.207 0.000 1.201 32 Y CA -0.696 57.225 58.100 -0.298 0.000 1.465 32 Y CB 0.277 38.507 38.460 -0.384 0.000 1.283 32 Y HN 0.084 nan 8.280 nan 0.000 0.563 33 T N -0.378 114.096 114.554 -0.135 0.000 2.824 33 T HA 0.202 4.559 4.350 0.011 0.000 0.277 33 T C 1.080 175.693 174.700 -0.145 0.000 0.975 33 T CA -0.397 61.674 62.100 -0.047 0.000 0.966 33 T CB 0.421 69.291 68.868 0.003 0.000 1.054 33 T HN 0.445 nan 8.240 nan 0.000 0.533 34 F N -0.148 119.737 119.950 -0.109 0.000 2.216 34 F HA 0.049 4.583 4.527 0.012 0.000 0.300 34 F C 2.164 177.968 175.800 0.006 0.000 1.085 34 F CA 0.527 58.382 58.000 -0.242 0.000 1.326 34 F CB -0.458 38.261 39.000 -0.469 0.000 1.027 34 F HN 0.380 nan 8.300 nan 0.000 0.497 35 L N 0.439 121.789 121.223 0.212 0.000 1.994 35 L HA -0.234 4.113 4.340 0.011 0.000 0.208 35 L C 1.953 178.875 176.870 0.088 0.000 1.071 35 L CA 1.936 56.918 54.840 0.236 0.000 0.745 35 L CB -0.999 41.154 42.059 0.157 0.000 0.892 35 L HN -0.020 nan 8.230 nan 0.000 0.431 36 D N -0.539 119.748 120.400 -0.188 0.000 2.133 36 D HA -0.235 4.412 4.640 0.011 0.000 0.195 36 D C 2.187 178.285 176.300 -0.338 0.000 0.997 36 D CA 1.772 55.445 54.000 -0.545 0.000 0.840 36 D CB -0.249 39.687 40.800 -1.440 0.000 0.947 36 D HN 0.355 nan 8.370 nan 0.000 0.452 37 L N 0.354 121.479 121.223 -0.163 0.000 2.056 37 L HA -0.145 4.202 4.340 0.011 0.000 0.207 37 L C 2.312 179.253 176.870 0.119 0.000 1.078 37 L CA 1.821 56.664 54.840 0.005 0.000 0.749 37 L CB -0.860 41.123 42.059 -0.126 0.000 0.901 37 L HN 0.069 nan 8.230 nan 0.000 0.433 38 H N 0.183 119.394 119.070 0.236 0.000 2.321 38 H HA -0.240 4.326 4.556 0.018 0.000 0.295 38 H C 2.066 177.349 175.328 -0.074 0.000 1.102 38 H CA 2.546 58.643 56.048 0.081 0.000 1.266 38 H CB -0.154 29.640 29.762 0.054 0.000 1.363 38 H HN 0.370 nan 8.280 nan 0.000 0.492 39 K N -0.336 119.901 120.400 -0.271 0.000 2.209 39 K HA -0.022 4.304 4.320 0.011 0.000 0.204 39 K C 2.384 178.898 176.600 -0.142 0.000 1.048 39 K CA 0.857 56.964 56.287 -0.301 0.000 0.940 39 K CB -0.010 32.415 32.500 -0.125 0.000 0.729 39 K HN 0.439 nan 8.250 nan 0.000 0.451 40 A N 1.378 124.190 122.820 -0.013 0.000 1.898 40 A HA -0.054 4.273 4.320 0.011 0.000 0.214 40 A C 2.072 179.671 177.584 0.025 0.000 1.183 40 A CA 0.788 52.939 52.037 0.191 0.000 0.622 40 A CB -0.432 18.706 19.000 0.231 0.000 0.824 40 A HN 0.121 nan 8.150 nan 0.000 0.444 41 I N -0.124 120.369 120.570 -0.128 0.000 2.113 41 I HA -0.361 3.816 4.170 0.011 0.000 0.242 41 I C 2.682 178.618 176.117 -0.301 0.000 1.064 41 I CA 1.531 62.673 61.300 -0.264 0.000 1.320 41 I CB -0.478 37.223 38.000 -0.499 0.000 1.028 41 I HN 0.334 nan 8.210 nan 0.000 0.406 42 Q N 0.544 120.163 119.800 -0.303 0.000 2.135 42 Q HA -0.198 4.148 4.340 0.011 0.000 0.204 42 Q C 2.441 178.271 176.000 -0.284 0.000 0.981 42 Q CA 1.968 57.617 55.803 -0.256 0.000 0.856 42 Q CB -0.494 28.036 28.738 -0.347 0.000 0.902 42 Q HN 0.640 nan 8.270 nan 0.000 0.425 43 A N 0.739 123.383 122.820 -0.295 0.000 1.873 43 A HA -0.125 4.202 4.320 0.011 0.000 0.215 43 A C 2.301 179.621 177.584 -0.439 0.000 1.186 43 A CA 1.911 53.720 52.037 -0.380 0.000 0.616 43 A CB -0.826 17.874 19.000 -0.500 0.000 0.823 43 A HN 0.298 nan 8.150 nan 0.000 0.442 44 V N -3.629 116.043 119.914 -0.402 0.000 2.667 44 V HA -0.105 4.021 4.120 0.011 0.000 0.252 44 V C 1.904 177.729 176.094 -0.449 0.000 1.065 44 V CA 1.726 63.817 62.300 -0.348 0.000 1.083 44 V CB -0.718 30.984 31.823 -0.203 0.000 0.692 44 V HN 0.373 nan 8.190 nan 0.000 0.468 45 M N 0.279 119.506 119.600 -0.622 0.000 2.495 45 M HA 0.249 4.735 4.480 0.011 0.000 0.237 45 M C 1.002 176.822 176.300 -0.799 0.000 1.131 45 M CA 0.384 55.102 55.300 -0.971 0.000 1.032 45 M CB -1.179 30.287 32.600 -1.890 0.000 1.513 45 M HN 0.629 nan 8.290 nan 0.000 0.488 46 D N 0.193 120.323 120.400 -0.450 0.000 2.708 46 D HA -0.201 4.446 4.640 0.011 0.000 0.236 46 D C -0.833 175.414 176.300 -0.088 0.000 1.146 46 D CA 0.472 54.333 54.000 -0.233 0.000 0.662 46 D CB -0.457 40.257 40.800 -0.143 0.000 1.059 46 D HN 0.249 nan 8.370 nan 0.000 0.428 47 W N -0.294 120.897 121.300 -0.182 0.000 2.166 47 W HA 0.454 5.126 4.660 0.019 0.000 0.364 47 W C 1.644 178.019 176.519 -0.240 0.000 1.344 47 W CA -0.442 56.800 57.345 -0.171 0.000 1.471 47 W CB 0.268 29.581 29.460 -0.247 0.000 1.220 47 W HN -0.086 nan 8.180 nan 0.000 0.666 48 E N 0.052 120.212 120.200 -0.067 0.000 2.562 48 E HA -0.041 4.315 4.350 0.011 0.000 0.214 48 E C -0.287 176.036 176.600 -0.461 0.000 0.979 48 E CA 0.067 56.203 56.400 -0.441 0.000 1.002 48 E CB 0.026 29.103 29.700 -1.038 0.000 1.048 48 E HN 0.380 nan 8.360 nan 0.000 0.488 49 D N -0.041 120.245 120.400 -0.189 0.000 2.689 49 D HA -0.226 4.420 4.640 0.011 0.000 0.237 49 D C -0.016 176.326 176.300 0.070 0.000 1.148 49 D CA 0.413 54.423 54.000 0.017 0.000 0.656 49 D CB -1.215 39.607 40.800 0.037 0.000 1.050 49 D HN 0.231 nan 8.370 nan 0.000 0.426 50 Y N -0.694 119.649 120.300 0.071 0.000 2.490 50 Y HA 0.124 4.677 4.550 0.006 0.000 0.285 50 Y C 1.654 177.315 175.900 -0.398 0.000 1.117 50 Y CA 0.576 58.504 58.100 -0.286 0.000 1.262 50 Y CB 0.248 38.282 38.460 -0.710 0.000 1.043 50 Y HN 0.297 nan 8.280 nan 0.000 0.553 51 H N -1.126 118.083 119.070 0.233 0.000 2.824 51 H HA 0.405 4.963 4.556 0.003 0.000 0.345 51 H C -0.257 174.996 175.328 -0.125 0.000 1.252 51 H CA -1.139 54.841 56.048 -0.114 0.000 1.246 51 H CB 0.872 30.323 29.762 -0.518 0.000 1.908 51 H HN -0.150 nan 8.280 nan 0.000 0.601 52 L N 1.803 122.830 121.223 -0.328 0.000 2.452 52 L HA 0.155 4.501 4.340 0.011 0.000 0.267 52 L C 0.839 177.323 176.870 -0.643 0.000 1.188 52 L CA -0.101 54.365 54.840 -0.623 0.000 0.821 52 L CB 0.269 41.669 42.059 -1.098 0.000 1.102 52 L HN 0.611 nan 8.230 nan 0.000 0.470 53 H N 1.182 119.999 119.070 -0.421 0.000 2.946 53 H HA 0.732 5.300 4.556 0.021 0.000 0.365 53 H C -1.582 173.722 175.328 -0.040 0.000 1.197 53 H CA -0.915 54.991 56.048 -0.237 0.000 1.131 53 H CB 2.583 32.221 29.762 -0.208 0.000 1.849 53 H HN 0.742 nan 8.280 nan 0.000 0.555 54 E N 1.346 121.502 120.200 -0.073 0.000 2.401 54 E HA 0.409 4.765 4.350 0.011 0.000 0.280 54 E C -2.019 174.524 176.600 -0.095 0.000 1.039 54 E CA -0.841 55.532 56.400 -0.045 0.000 0.814 54 E CB 1.640 31.370 29.700 0.050 0.000 1.275 54 E HN 0.300 nan 8.360 nan 0.000 0.448 55 F N 0.743 120.822 119.950 0.215 0.000 2.422 55 F HA 0.439 4.973 4.527 0.011 0.000 0.333 55 F C 0.310 176.128 175.800 0.030 0.000 1.095 55 F CA -0.639 57.488 58.000 0.212 0.000 1.038 55 F CB 1.831 40.977 39.000 0.243 0.000 1.156 55 F HN 0.352 nan 8.300 nan 0.000 0.483 56 E N 3.375 123.704 120.200 0.214 0.000 2.165 56 E HA 0.553 4.909 4.350 0.011 0.000 0.266 56 E C -1.081 175.562 176.600 0.072 0.000 0.889 56 E CA -0.732 55.719 56.400 0.084 0.000 0.756 56 E CB 2.433 32.168 29.700 0.058 0.000 1.131 56 E HN 0.589 nan 8.360 nan 0.000 0.411 57 M N 2.553 122.140 119.600 -0.023 0.000 2.421 57 M HA 0.278 4.764 4.480 0.011 0.000 0.287 57 M C -1.501 174.808 176.300 0.015 0.000 1.183 57 M CA -0.827 54.449 55.300 -0.041 0.000 0.916 57 M CB 1.885 34.376 32.600 -0.181 0.000 1.701 57 M HN 0.240 nan 8.290 nan 0.000 0.470 58 V N 4.010 123.948 119.914 0.040 0.000 2.540 58 V HA 0.033 4.159 4.120 0.011 0.000 0.297 58 V C 0.210 176.396 176.094 0.154 0.000 1.024 58 V CA 0.115 62.456 62.300 0.069 0.000 1.105 58 V CB 0.270 32.114 31.823 0.035 0.000 0.938 58 V HN 0.811 nan 8.190 nan 0.000 0.482 59 N N 8.333 127.119 118.700 0.144 0.000 2.408 59 N HA 0.238 4.984 4.740 0.011 0.000 0.257 59 N C -1.307 174.169 175.510 -0.056 0.000 1.064 59 N CA -2.175 50.903 53.050 0.047 0.000 0.952 59 N CB 1.656 40.162 38.487 0.032 0.000 1.093 59 N HN 0.260 nan 8.380 nan 0.000 0.490 60 P HA -0.114 nan 4.420 nan 0.000 0.220 60 P C 0.333 177.590 177.300 -0.072 0.000 1.148 60 P CA 1.345 64.404 63.100 -0.069 0.000 0.803 60 P CB 0.386 32.046 31.700 -0.066 0.000 0.782 61 K N -0.572 119.763 120.400 -0.109 0.000 2.366 61 K HA 0.001 4.328 4.320 0.011 0.000 0.198 61 K C 1.837 178.405 176.600 -0.053 0.000 1.044 61 K CA 1.685 57.925 56.287 -0.078 0.000 0.973 61 K CB -0.326 32.119 32.500 -0.093 0.000 0.767 61 K HN 0.308 nan 8.250 nan 0.000 0.475 62 T N -4.720 109.805 114.554 -0.048 0.000 2.954 62 T HA 0.210 4.567 4.350 0.011 0.000 0.252 62 T C 1.546 176.239 174.700 -0.013 0.000 0.983 62 T CA 0.441 62.526 62.100 -0.025 0.000 0.941 62 T CB 0.703 69.561 68.868 -0.018 0.000 1.141 62 T HN 0.223 nan 8.240 nan 0.000 0.500 63 G N 2.168 110.962 108.800 -0.010 0.000 2.189 63 G HA2 -0.237 3.729 3.960 0.011 0.000 0.267 63 G HA3 -0.237 3.729 3.960 0.011 0.000 0.267 63 G C 0.165 175.070 174.900 0.008 0.000 0.975 63 G CA 0.611 45.711 45.100 -0.000 0.000 0.644 63 G HN 0.535 nan 8.290 nan 0.000 0.537 64 M N -0.237 119.370 119.600 0.011 0.000 2.291 64 M HA 0.553 5.039 4.480 0.011 0.000 0.324 64 M C 0.406 176.725 176.300 0.031 0.000 1.148 64 M CA -1.117 54.192 55.300 0.016 0.000 1.104 64 M CB 1.138 33.746 32.600 0.014 0.000 1.483 64 M HN 0.121 nan 8.290 nan 0.000 0.467 65 L N 3.039 124.277 121.223 0.024 0.000 2.325 65 L HA 0.215 4.561 4.340 0.011 0.000 0.284 65 L C -0.686 176.198 176.870 0.023 0.000 1.089 65 L CA 0.264 55.119 54.840 0.026 0.000 0.836 65 L CB -0.153 41.914 42.059 0.013 0.000 1.184 65 L HN 0.445 nan 8.230 nan 0.000 0.444 66 D N 5.031 125.452 120.400 0.035 0.000 2.210 66 D HA 0.280 4.927 4.640 0.011 0.000 0.249 66 D C -0.297 175.976 176.300 -0.046 0.000 1.062 66 D CA -0.144 53.864 54.000 0.012 0.000 0.891 66 D CB 1.234 42.076 40.800 0.071 0.000 1.186 66 D HN 0.397 nan 8.370 nan 0.000 0.432 67 K N 1.862 122.238 120.400 -0.040 0.000 2.211 67 K HA 0.500 4.826 4.320 0.011 0.000 0.275 67 K C -0.349 176.213 176.600 -0.063 0.000 1.024 67 K CA -0.525 55.738 56.287 -0.040 0.000 0.887 67 K CB 1.276 33.760 32.500 -0.027 0.000 1.084 67 K HN 0.325 nan 8.250 nan 0.000 0.463 68 I N 1.682 122.220 120.570 -0.054 0.000 2.436 68 I HA 0.490 4.667 4.170 0.011 0.000 0.289 68 I C 0.343 176.540 176.117 0.133 0.000 1.010 68 I CA -0.476 60.777 61.300 -0.078 0.000 1.098 68 I CB 2.115 39.835 38.000 -0.467 0.000 1.266 68 I HN 0.750 nan 8.210 nan 0.000 0.434 69 G N 3.360 112.208 108.800 0.079 0.000 2.561 69 G HA2 0.661 4.628 3.960 0.011 0.000 0.310 69 G HA3 0.661 4.628 3.960 0.011 0.000 0.310 69 G C -1.453 173.447 174.900 -0.000 0.000 1.292 69 G CA -0.458 44.660 45.100 0.029 0.000 0.811 69 G HN 0.739 nan 8.290 nan 0.000 0.482 70 A N -0.286 122.474 122.820 -0.099 0.000 2.531 70 A HA 0.447 4.773 4.320 0.011 0.000 0.236 70 A C 0.498 178.081 177.584 -0.003 0.000 1.062 70 A CA 0.261 52.278 52.037 -0.033 0.000 0.760 70 A CB -0.189 18.771 19.000 -0.067 0.000 0.995 70 A HN 0.559 nan 8.150 nan 0.000 0.501 71 E N 1.143 121.356 120.200 0.022 0.000 2.562 71 E HA 0.209 4.565 4.350 0.011 0.000 0.241 71 E C 0.750 177.358 176.600 0.012 0.000 1.136 71 E CA 0.394 56.807 56.400 0.021 0.000 0.952 71 E CB 0.141 29.859 29.700 0.030 0.000 0.975 71 E HN 0.719 nan 8.360 nan 0.000 0.494 72 G N 3.313 112.118 108.800 0.008 0.000 2.509 72 G HA2 0.197 4.163 3.960 0.011 0.000 0.328 72 G HA3 0.197 4.163 3.960 0.011 0.000 0.328 72 G C -0.371 174.534 174.900 0.009 0.000 1.194 72 G CA -0.734 44.370 45.100 0.007 0.000 0.967 72 G HN 0.534 nan 8.290 nan 0.000 0.488 82 L N 1.936 123.157 121.223 -0.003 0.000 2.313 82 L HA 0.584 4.930 4.340 0.011 0.000 0.283 82 L C -0.571 176.299 176.870 -0.001 0.000 1.013 82 L CA -0.934 53.903 54.840 -0.006 0.000 0.816 82 L CB 1.999 44.056 42.059 -0.004 0.000 1.236 82 L HN -0.173 nan 8.230 nan 0.000 0.419 83 V N 3.783 123.690 119.914 -0.011 0.000 2.465 83 V HA 0.325 4.452 4.120 0.011 0.000 0.279 83 V C 0.508 176.596 176.094 -0.009 0.000 1.045 83 V CA -0.395 61.901 62.300 -0.007 0.000 0.938 83 V CB 1.421 33.234 31.823 -0.017 0.000 0.986 83 V HN 0.871 nan 8.190 nan 0.000 0.467 84 S N 3.108 118.820 115.700 0.019 0.000 2.488 84 S HA 0.079 4.556 4.470 0.011 0.000 0.278 84 S C 1.291 175.926 174.600 0.059 0.000 1.259 84 S CA -0.171 58.053 58.200 0.039 0.000 1.061 84 S CB 0.419 63.647 63.200 0.046 0.000 0.910 84 S HN 0.924 nan 8.310 nan 0.000 0.491 85 E N 4.612 124.867 120.200 0.092 0.000 2.268 85 E HA -0.143 4.213 4.350 0.011 0.000 0.195 85 E C 1.400 178.105 176.600 0.177 0.000 0.995 85 E CA 0.853 57.353 56.400 0.168 0.000 0.836 85 E CB -0.072 29.814 29.700 0.310 0.000 0.763 85 E HN 0.682 nan 8.360 nan 0.000 0.491 86 K N 0.813 121.289 120.400 0.127 0.000 2.155 86 K HA -0.047 4.279 4.320 0.011 0.000 0.203 86 K C 1.934 178.588 176.600 0.090 0.000 1.052 86 K CA 1.201 57.546 56.287 0.096 0.000 0.948 86 K CB 0.082 32.626 32.500 0.074 0.000 0.728 86 K HN 0.075 nan 8.250 nan 0.000 0.448 87 K N 0.548 121.006 120.400 0.097 0.000 2.141 87 K HA 0.117 4.444 4.320 0.011 0.000 0.202 87 K C 0.602 177.287 176.600 0.142 0.000 1.045 87 K CA 0.204 56.550 56.287 0.097 0.000 0.971 87 K CB 0.208 32.755 32.500 0.078 0.000 0.795 87 K HN -0.000 nan 8.250 nan 0.000 0.459 88 A N 2.675 125.601 122.820 0.176 0.000 2.548 88 A HA 0.021 4.348 4.320 0.011 0.000 0.247 88 A C -0.311 177.536 177.584 0.438 0.000 1.067 88 A CA 0.361 52.571 52.037 0.289 0.000 0.757 88 A CB 0.126 19.192 19.000 0.111 0.000 0.996 88 A HN 0.014 nan 8.150 nan 0.000 0.504 89 K N 3.032 123.685 120.400 0.422 0.000 2.138 89 K HA 0.337 4.664 4.320 0.011 0.000 0.263 89 K C 1.102 177.962 176.600 0.435 0.000 0.965 89 K CA -0.554 55.921 56.287 0.313 0.000 0.868 89 K CB 1.535 34.150 32.500 0.191 0.000 1.083 89 K HN 0.699 nan 8.250 nan 0.000 0.443 90 L N 1.022 122.335 121.223 0.150 0.000 2.043 90 L HA -0.275 4.071 4.340 0.011 0.000 0.212 90 L C 2.240 179.430 176.870 0.532 0.000 1.075 90 L CA 1.894 56.871 54.840 0.228 0.000 0.752 90 L CB -0.651 41.402 42.059 -0.011 0.000 0.891 90 L HN 0.694 nan 8.230 nan 0.000 0.432 91 S N -1.444 114.463 115.700 0.345 0.000 2.469 91 S HA -0.166 4.310 4.470 0.011 0.000 0.238 91 S C 1.373 176.131 174.600 0.264 0.000 0.998 91 S CA 1.182 59.591 58.200 0.349 0.000 0.957 91 S CB -0.319 62.989 63.200 0.180 0.000 0.764 91 S HN 0.401 nan 8.310 nan 0.000 0.514 92 D N -0.434 120.121 120.400 0.259 0.000 2.333 92 D HA 0.151 4.797 4.640 0.011 0.000 0.208 92 D C 0.791 177.059 176.300 -0.053 0.000 0.984 92 D CA 0.721 54.773 54.000 0.087 0.000 0.873 92 D CB 0.033 40.862 40.800 0.048 0.000 0.935 92 D HN 0.560 nan 8.370 nan 0.000 0.521 93 Y N -1.052 119.372 120.300 0.207 0.000 2.678 93 Y HA 0.197 4.754 4.550 0.013 0.000 0.274 93 Y C 0.512 176.416 175.900 0.007 0.000 1.114 93 Y CA -0.327 57.828 58.100 0.092 0.000 1.274 93 Y CB 0.191 38.723 38.460 0.120 0.000 1.438 93 Y HN -0.257 nan 8.280 nan 0.000 0.493 94 F N 1.787 121.915 119.950 0.297 0.000 2.467 94 F HA 0.355 4.887 4.527 0.009 0.000 0.362 94 F C 0.760 176.547 175.800 -0.021 0.000 1.090 94 F CA 0.027 58.089 58.000 0.103 0.000 1.202 94 F CB 0.675 39.684 39.000 0.015 0.000 1.113 94 F HN -0.108 nan 8.300 nan 0.000 0.541 95 T N 0.605 115.225 114.554 0.110 0.000 2.716 95 T HA 0.467 4.823 4.350 0.011 0.000 0.286 95 T C 0.645 175.347 174.700 0.003 0.000 1.052 95 T CA -0.866 61.245 62.100 0.019 0.000 1.024 95 T CB 0.853 69.734 68.868 0.022 0.000 1.349 95 T HN 0.429 nan 8.240 nan 0.000 0.525 96 L N 0.629 121.838 121.223 -0.023 0.000 2.217 96 L HA 0.143 4.489 4.340 0.011 0.000 0.211 96 L C 2.182 179.051 176.870 -0.002 0.000 1.107 96 L CA 1.057 55.885 54.840 -0.021 0.000 0.783 96 L CB -0.338 41.701 42.059 -0.034 0.000 0.919 96 L HN 0.799 nan 8.230 nan 0.000 0.442 97 E N -0.551 119.650 120.200 0.003 0.000 2.437 97 E HA 0.030 4.387 4.350 0.011 0.000 0.195 97 E C -0.391 176.216 176.600 0.012 0.000 1.029 97 E CA -0.016 56.388 56.400 0.007 0.000 0.948 97 E CB -0.113 29.588 29.700 0.002 0.000 1.082 97 E HN 0.226 nan 8.360 nan 0.000 0.456 98 N N 1.415 120.127 118.700 0.021 0.000 2.751 98 N HA 0.062 4.808 4.740 0.011 0.000 0.234 98 N C -0.055 175.476 175.510 0.035 0.000 1.403 98 N CA -0.225 52.834 53.050 0.016 0.000 0.747 98 N CB 0.767 39.255 38.487 0.002 0.000 1.326 98 N HN 0.141 nan 8.380 nan 0.000 0.532 99 K N -0.667 119.778 120.400 0.075 0.000 2.353 99 K HA 0.277 4.603 4.320 0.011 0.000 0.195 99 K C 0.105 176.877 176.600 0.286 0.000 1.031 99 K CA 0.040 56.438 56.287 0.185 0.000 1.079 99 K CB 0.985 33.553 32.500 0.114 0.000 0.857 99 K HN 0.229 nan 8.250 nan 0.000 0.535 100 E N 0.774 121.063 120.200 0.148 0.000 2.238 100 E HA 0.571 4.927 4.350 0.011 0.000 0.267 100 E C -1.621 175.046 176.600 0.111 0.000 0.887 100 E CA -0.861 55.652 56.400 0.189 0.000 0.769 100 E CB 2.033 31.814 29.700 0.134 0.000 1.187 100 E HN 0.320 nan 8.360 nan 0.000 0.416 101 A N 3.105 126.077 122.820 0.254 0.000 2.423 101 A HA 0.656 4.983 4.320 0.011 0.000 0.304 101 A C -1.744 176.030 177.584 0.316 0.000 1.104 101 A CA -0.697 51.500 52.037 0.267 0.000 0.757 101 A CB 1.253 20.534 19.000 0.468 0.000 1.313 101 A HN 0.499 nan 8.150 nan 0.000 0.423 102 L N 1.074 122.473 121.223 0.293 0.000 2.296 102 L HA 0.617 4.963 4.340 0.011 0.000 0.286 102 L C -1.263 175.826 176.870 0.365 0.000 1.023 102 L CA -0.366 54.646 54.840 0.287 0.000 0.812 102 L CB 1.160 43.324 42.059 0.175 0.000 1.223 102 L HN 0.650 nan 8.230 nan 0.000 0.421 103 Y N 3.817 124.247 120.300 0.216 0.000 2.331 103 Y HA 0.604 5.164 4.550 0.017 0.000 0.338 103 Y C -0.557 175.429 175.900 0.143 0.000 0.976 103 Y CA -0.392 57.755 58.100 0.079 0.000 1.137 103 Y CB 1.317 39.821 38.460 0.073 0.000 1.172 103 Y HN 0.676 nan 8.280 nan 0.000 0.478 104 T N 7.179 121.589 114.554 -0.239 0.000 2.794 104 T HA 0.284 4.641 4.350 0.011 0.000 0.280 104 T C -1.879 172.671 174.700 -0.250 0.000 0.987 104 T CA -0.347 61.681 62.100 -0.120 0.000 0.993 104 T CB 0.569 69.432 68.868 -0.008 0.000 0.939 104 T HN 0.519 nan 8.240 nan 0.000 0.449 105 Y N 2.927 123.083 120.300 -0.240 0.000 2.406 105 Y HA 0.474 5.030 4.550 0.011 0.000 0.340 105 Y C -0.665 175.172 175.900 -0.105 0.000 0.975 105 Y CA -1.102 56.862 58.100 -0.227 0.000 1.056 105 Y CB 1.132 39.456 38.460 -0.227 0.000 1.210 105 Y HN 0.714 nan 8.280 nan 0.000 0.448 106 D N 5.361 125.282 120.400 -0.797 0.000 4.531 106 D HA -0.196 4.451 4.640 0.011 0.000 0.229 106 D C -0.638 175.477 176.300 -0.308 0.000 1.248 106 D CA 0.478 54.007 54.000 -0.785 0.000 1.039 106 D CB -0.660 39.551 40.800 -0.982 0.000 0.609 106 D HN 0.510 nan 8.370 nan 0.000 0.283 107 F N 1.431 121.165 119.950 -0.359 0.000 2.811 107 F HA 0.239 4.755 4.527 -0.019 0.000 0.301 107 F C 2.199 177.835 175.800 -0.274 0.000 1.151 107 F CA 0.791 58.631 58.000 -0.267 0.000 1.412 107 F CB -0.385 38.508 39.000 -0.179 0.000 1.113 107 F HN 0.366 nan 8.300 nan 0.000 0.579 108 G N -0.136 108.553 108.800 -0.185 0.000 2.564 108 G HA2 -0.113 3.854 3.960 0.011 0.000 0.212 108 G HA3 -0.113 3.854 3.960 0.011 0.000 0.212 108 G C 1.194 175.895 174.900 -0.331 0.000 1.199 108 G CA 0.212 45.176 45.100 -0.226 0.000 0.832 108 G HN 0.120 nan 8.290 nan 0.000 0.565 109 D N 0.170 120.258 120.400 -0.520 0.000 2.219 109 D HA -0.043 4.603 4.640 0.011 0.000 0.205 109 D C 0.950 176.727 176.300 -0.872 0.000 0.970 109 D CA 0.667 54.200 54.000 -0.779 0.000 0.851 109 D CB -0.131 39.994 40.800 -1.125 0.000 0.943 109 D HN 0.283 nan 8.370 nan 0.000 0.488 110 N N -0.345 117.976 118.700 -0.631 0.000 2.746 110 N HA -0.188 4.558 4.740 0.011 0.000 0.250 110 N C -1.421 173.902 175.510 -0.312 0.000 1.055 110 N CA 0.168 53.001 53.050 -0.362 0.000 0.699 110 N CB -1.491 36.842 38.487 -0.258 0.000 0.919 110 N HN 0.223 nan 8.380 nan 0.000 0.548 111 W N 0.972 122.208 121.300 -0.106 0.000 2.253 111 W HA 0.350 5.016 4.660 0.010 0.000 0.322 111 W C 0.852 177.418 176.519 0.078 0.000 1.342 111 W CA -0.640 56.703 57.345 -0.004 0.000 1.218 111 W CB 0.652 30.087 29.460 -0.042 0.000 1.205 111 W HN 0.148 nan 8.180 nan 0.000 0.551 112 Q N 2.057 122.095 119.800 0.397 0.000 2.321 112 Q HA 0.477 4.824 4.340 0.011 0.000 0.270 112 Q C -1.105 175.118 176.000 0.372 0.000 1.032 112 Q CA -0.893 55.096 55.803 0.309 0.000 0.784 112 Q CB 2.649 31.493 28.738 0.178 0.000 1.264 112 Q HN 0.238 nan 8.270 nan 0.000 0.448 113 V N 2.953 123.132 119.914 0.441 0.000 2.384 113 V HA 0.310 4.436 4.120 0.011 0.000 0.287 113 V C -0.261 176.026 176.094 0.322 0.000 1.020 113 V CA -0.859 61.674 62.300 0.388 0.000 0.850 113 V CB 1.481 33.575 31.823 0.451 0.000 0.987 113 V HN 0.623 nan 8.190 nan 0.000 0.436 114 K N 3.283 123.825 120.400 0.237 0.000 2.322 114 K HA 0.536 4.863 4.320 0.011 0.000 0.283 114 K C -0.858 175.873 176.600 0.218 0.000 1.042 114 K CA -0.293 56.123 56.287 0.214 0.000 0.958 114 K CB 1.470 34.064 32.500 0.156 0.000 0.984 114 K HN 0.473 nan 8.250 nan 0.000 0.473 115 V N 3.871 123.947 119.914 0.271 0.000 2.378 115 V HA 0.348 4.474 4.120 0.011 0.000 0.288 115 V C -0.472 175.796 176.094 0.290 0.000 1.016 115 V CA -0.858 61.606 62.300 0.274 0.000 0.840 115 V CB 1.231 33.287 31.823 0.387 0.000 0.994 115 V HN 0.662 nan 8.190 nan 0.000 0.431 116 R N 4.421 125.029 120.500 0.181 0.000 2.439 116 R HA 0.590 4.936 4.340 0.011 0.000 0.310 116 R C -1.191 175.160 176.300 0.084 0.000 0.955 116 R CA -0.645 55.553 56.100 0.162 0.000 0.853 116 R CB 1.384 31.738 30.300 0.091 0.000 1.171 116 R HN 0.627 nan 8.270 nan 0.000 0.449 117 L N 4.170 125.458 121.223 0.108 0.000 2.500 117 L HA 0.180 4.526 4.340 0.011 0.000 0.272 117 L C 0.300 177.162 176.870 -0.014 0.000 1.149 117 L CA 1.043 55.870 54.840 -0.022 0.000 0.897 117 L CB 0.649 42.696 42.059 -0.020 0.000 1.178 117 L HN 0.902 nan 8.230 nan 0.000 0.473 118 E N 3.125 123.308 120.200 -0.028 0.000 2.162 118 E HA 0.123 4.479 4.350 0.011 0.000 0.193 118 E C -0.286 176.267 176.600 -0.078 0.000 0.953 118 E CA 0.488 56.864 56.400 -0.038 0.000 0.849 118 E CB 0.468 30.150 29.700 -0.030 0.000 0.810 118 E HN 0.527 nan 8.360 nan 0.000 0.470 119 K N 0.504 120.847 120.400 -0.096 0.000 2.523 119 K HA 0.449 4.776 4.320 0.011 0.000 0.257 119 K C -1.271 175.253 176.600 -0.127 0.000 0.932 119 K CA -0.273 55.901 56.287 -0.187 0.000 0.812 119 K CB 2.627 34.876 32.500 -0.419 0.000 1.326 119 K HN -0.110 nan 8.250 nan 0.000 0.433 120 I N 4.296 124.797 120.570 -0.115 0.000 2.330 120 I HA 0.407 4.583 4.170 0.011 0.000 0.289 120 I C -0.811 175.311 176.117 0.008 0.000 1.001 120 I CA -0.672 60.626 61.300 -0.003 0.000 1.193 120 I CB 0.684 38.651 38.000 -0.056 0.000 1.345 120 I HN 0.324 nan 8.210 nan 0.000 0.461 121 L N 7.464 128.743 121.223 0.094 0.000 2.393 121 L HA 0.556 4.903 4.340 0.011 0.000 0.260 121 L C -2.550 174.371 176.870 0.085 0.000 1.002 121 L CA -2.090 52.788 54.840 0.064 0.000 0.818 121 L CB 2.756 44.836 42.059 0.035 0.000 1.369 121 L HN 0.252 nan 8.230 nan 0.000 0.412 122 P HA 0.054 nan 4.420 nan 0.000 0.266 122 P C -1.174 176.142 177.300 0.027 0.000 1.195 122 P CA -0.328 62.786 63.100 0.023 0.000 0.768 122 P CB 0.328 32.036 31.700 0.012 0.000 0.838 123 R N 1.995 122.474 120.500 -0.034 0.000 2.694 123 R HA 0.248 4.595 4.340 0.011 0.000 0.268 123 R C 0.023 176.383 176.300 0.101 0.000 1.061 123 R CA -0.243 55.835 56.100 -0.036 0.000 1.133 123 R CB 0.516 30.710 30.300 -0.176 0.000 1.020 123 R HN 0.294 nan 8.270 nan 0.000 0.475 124 K N 1.359 121.925 120.400 0.277 0.000 2.172 124 K HA 0.032 4.359 4.320 0.011 0.000 0.276 124 K C -0.513 176.152 176.600 0.110 0.000 1.013 124 K CA -0.662 55.722 56.287 0.163 0.000 0.913 124 K CB 1.124 33.713 32.500 0.150 0.000 1.055 124 K HN 0.611 nan 8.250 nan 0.000 0.461 125 E N 2.268 122.493 120.200 0.040 0.000 2.415 125 E HA 0.019 4.375 4.350 0.011 0.000 0.260 125 E C 0.618 177.216 176.600 -0.003 0.000 1.016 125 E CA 1.432 57.837 56.400 0.008 0.000 0.924 125 E CB 0.152 29.848 29.700 -0.006 0.000 0.961 125 E HN 0.814 nan 8.360 nan 0.000 0.459 126 G N 3.089 111.883 108.800 -0.011 0.000 2.225 126 G HA2 -0.259 3.708 3.960 0.011 0.000 0.254 126 G HA3 -0.259 3.708 3.960 0.011 0.000 0.254 126 G C 0.191 175.058 174.900 -0.054 0.000 0.988 126 G CA 0.149 45.233 45.100 -0.027 0.000 0.625 126 G HN 0.550 nan 8.290 nan 0.000 0.527 127 V N 1.158 121.024 119.914 -0.080 0.000 2.583 127 V HA 0.436 4.563 4.120 0.011 0.000 0.287 127 V C 0.642 176.580 176.094 -0.261 0.000 1.051 127 V CA -0.022 62.136 62.300 -0.238 0.000 1.010 127 V CB 1.694 33.272 31.823 -0.409 0.000 0.988 127 V HN 0.393 nan 8.190 nan 0.000 0.478 128 E N 3.583 123.618 120.200 -0.275 0.000 2.081 128 E HA 0.347 4.704 4.350 0.011 0.000 0.281 128 E C -1.421 175.015 176.600 -0.273 0.000 0.986 128 E CA -0.434 55.874 56.400 -0.152 0.000 0.796 128 E CB 0.604 30.261 29.700 -0.071 0.000 1.085 128 E HN 0.616 nan 8.360 nan 0.000 0.398 129 Y N 4.050 124.313 120.300 -0.063 0.000 2.335 129 Y HA 0.313 4.869 4.550 0.010 0.000 0.323 129 Y C -1.604 174.122 175.900 -0.290 0.000 1.224 129 Y CA -2.152 55.818 58.100 -0.217 0.000 1.241 129 Y CB 0.406 38.727 38.460 -0.231 0.000 1.235 129 Y HN 0.515 nan 8.280 nan 0.000 0.492 130 P HA 0.302 nan 4.420 nan 0.000 0.274 130 P C -0.879 175.991 177.300 -0.716 0.000 1.237 130 P CA -0.267 62.463 63.100 -0.616 0.000 0.793 130 P CB 0.933 32.020 31.700 -1.022 0.000 0.977 131 I N -2.160 118.087 120.570 -0.538 0.000 2.934 131 I HA 0.597 4.773 4.170 0.011 0.000 0.306 131 I C -1.121 174.954 176.117 -0.070 0.000 1.110 131 I CA -1.178 59.956 61.300 -0.277 0.000 1.019 131 I CB 2.184 40.044 38.000 -0.234 0.000 1.227 131 I HN 0.288 nan 8.210 nan 0.000 0.434 132 C N 3.876 123.296 119.300 0.200 0.000 2.281 132 C HA 0.542 5.008 4.460 0.011 0.000 0.323 132 C C 1.546 176.606 174.990 0.117 0.000 1.270 132 C CA 0.450 59.602 59.018 0.224 0.000 1.559 132 C CB 0.380 28.315 27.740 0.324 0.000 2.239 132 C HN 1.020 nan 8.230 nan 0.000 0.488 133 T N 2.437 117.055 114.554 0.107 0.000 3.044 133 T HA 0.496 4.852 4.350 0.011 0.000 0.255 133 T C 0.484 175.256 174.700 0.119 0.000 1.073 133 T CA 0.695 62.847 62.100 0.087 0.000 1.125 133 T CB 0.145 69.063 68.868 0.084 0.000 0.908 133 T HN 1.517 nan 8.240 nan 0.000 0.480 134 A N -0.857 122.077 122.820 0.190 0.000 2.597 134 A HA 0.777 5.103 4.320 0.011 0.000 0.292 134 A C -0.409 177.246 177.584 0.118 0.000 1.057 134 A CA -0.393 51.768 52.037 0.206 0.000 0.674 134 A CB 0.931 20.142 19.000 0.351 0.000 1.278 134 A HN 1.034 nan 8.150 nan 0.000 0.416 135 G N -0.175 108.464 108.800 -0.268 0.000 2.523 135 G HA2 0.612 4.579 3.960 0.011 0.000 0.291 135 G HA3 0.612 4.579 3.960 0.011 0.000 0.291 135 G C -1.977 172.215 174.900 -1.179 0.000 1.450 135 G CA -0.599 43.867 45.100 -1.056 0.000 0.790 135 G HN 0.762 nan 8.290 nan 0.000 0.496 136 K N 0.291 119.764 120.400 -1.544 0.000 2.468 136 K HA 0.791 5.117 4.320 0.011 0.000 0.252 136 K C -0.007 176.232 176.600 -0.601 0.000 0.932 136 K CA -0.636 55.157 56.287 -0.824 0.000 0.794 136 K CB 1.412 33.511 32.500 -0.669 0.000 1.241 136 K HN 0.925 nan 8.250 nan 0.000 0.428 137 R N 0.545 120.857 120.500 -0.313 0.000 1.324 137 R HA -0.104 4.242 4.340 0.011 0.000 0.434 137 R C -1.012 175.158 176.300 -0.217 0.000 1.325 137 R CA 0.429 56.416 56.100 -0.189 0.000 1.172 137 R CB -1.137 29.093 30.300 -0.117 0.000 3.276 137 R HN 0.776 nan 8.270 nan 0.000 0.517 138 A N 1.577 124.332 122.820 -0.108 0.000 2.511 138 A HA 0.519 4.845 4.320 0.011 0.000 0.242 138 A C 0.835 178.344 177.584 -0.126 0.000 1.069 138 A CA 0.468 52.454 52.037 -0.085 0.000 0.763 138 A CB 0.376 19.334 19.000 -0.071 0.000 1.001 138 A HN 0.923 nan 8.150 nan 0.000 0.498 139 A N 2.037 124.720 122.820 -0.228 0.000 2.507 139 A HA 0.433 4.759 4.320 0.011 0.000 0.235 139 A C 0.739 178.143 177.584 -0.300 0.000 1.070 139 A CA 0.270 52.096 52.037 -0.351 0.000 0.768 139 A CB -0.392 18.302 19.000 -0.510 0.000 1.011 139 A HN 2.138 nan 8.150 nan 0.000 0.502 140 V N 0.401 120.020 119.914 -0.491 0.000 2.585 140 V HA 0.373 4.499 4.120 0.011 0.000 0.296 140 V C -2.434 173.502 176.094 -0.264 0.000 1.035 140 V CA -1.596 60.245 62.300 -0.765 0.000 1.084 140 V CB -0.071 31.048 31.823 -1.172 0.000 0.953 140 V HN 0.710 nan 8.190 nan 0.000 0.483 141 P HA 0.175 nan 4.420 nan 0.000 0.272 141 P C -0.113 177.361 177.300 0.290 0.000 1.230 141 P CA -0.248 62.967 63.100 0.191 0.000 0.788 141 P CB 0.362 32.232 31.700 0.283 0.000 0.949 142 E N 2.158 122.584 120.200 0.376 0.000 2.452 142 E HA -0.085 4.271 4.350 0.011 0.000 0.261 142 E C 0.197 177.097 176.600 0.499 0.000 0.987 142 E CA 0.888 57.541 56.400 0.421 0.000 0.926 142 E CB -0.106 29.890 29.700 0.492 0.000 0.934 142 E HN 0.510 nan 8.360 nan 0.000 0.452 143 D N 0.623 121.333 120.400 0.516 0.000 3.077 143 D HA -0.162 4.484 4.640 0.011 0.000 0.212 143 D C 0.711 177.338 176.300 0.545 0.000 1.125 143 D CA 1.316 55.569 54.000 0.421 0.000 0.970 143 D CB -1.596 39.404 40.800 0.334 0.000 1.110 143 D HN 0.499 nan 8.370 nan 0.000 0.419 144 S N -0.660 115.408 115.700 0.613 0.000 2.650 144 S HA 0.352 4.829 4.470 0.011 0.000 0.219 144 S C 1.650 176.330 174.600 0.134 0.000 0.960 144 S CA 1.007 59.388 58.200 0.302 0.000 0.925 144 S CB 0.603 63.973 63.200 0.284 0.000 0.775 144 S HN 0.989 nan 8.310 nan 0.000 0.525 145 G N -0.222 108.645 108.800 0.113 0.000 2.144 145 G HA2 0.285 4.251 3.960 0.011 0.000 0.218 145 G HA3 0.285 4.251 3.960 0.011 0.000 0.218 145 G C 0.878 175.665 174.900 -0.188 0.000 0.988 145 G CA -0.058 45.015 45.100 -0.046 0.000 0.659 145 G HN 1.879 nan 8.290 nan 0.000 0.522 146 G N -2.153 106.321 108.800 -0.544 0.000 2.698 146 G HA2 0.111 4.077 3.960 0.011 0.000 0.225 146 G HA3 0.111 4.077 3.960 0.011 0.000 0.225 146 G C 1.313 176.064 174.900 -0.248 0.000 1.345 146 G CA 1.606 46.109 45.100 -0.996 0.000 0.871 146 G HN 1.801 nan 8.290 nan 0.000 0.540 147 V N -3.499 116.291 119.914 -0.206 0.000 2.407 147 V HA -0.063 4.063 4.120 0.011 0.000 0.248 147 V C 2.300 178.316 176.094 -0.131 0.000 1.055 147 V CA 2.621 64.882 62.300 -0.064 0.000 1.049 147 V CB -1.223 30.409 31.823 -0.319 0.000 0.662 147 V HN 0.747 nan 8.190 nan 0.000 0.455 148 W N 1.475 122.815 121.300 0.067 0.000 2.354 148 W HA 0.083 4.749 4.660 0.011 0.000 0.315 148 W C 2.793 179.324 176.519 0.019 0.000 1.206 148 W CA 1.118 58.480 57.345 0.029 0.000 1.290 148 W CB -0.859 28.593 29.460 -0.014 0.000 1.152 148 W HN 0.342 nan 8.180 nan 0.000 0.489 149 G N -0.505 108.423 108.800 0.215 0.000 2.446 149 G HA2 -0.383 3.584 3.960 0.011 0.000 0.217 149 G HA3 -0.383 3.584 3.960 0.011 0.000 0.217 149 G C 1.147 176.107 174.900 0.100 0.000 1.168 149 G CA 1.328 46.487 45.100 0.098 0.000 0.771 149 G HN 0.295 nan 8.290 nan 0.000 0.551 150 Y N 1.506 121.860 120.300 0.090 0.000 2.145 150 Y HA -0.062 4.495 4.550 0.012 0.000 0.286 150 Y C 2.847 178.797 175.900 0.083 0.000 1.145 150 Y CA 1.894 60.043 58.100 0.081 0.000 1.148 150 Y CB -0.099 38.489 38.460 0.214 0.000 0.981 150 Y HN 0.198 nan 8.280 nan 0.000 0.507 151 E N 0.383 120.636 120.200 0.088 0.000 2.110 151 E HA -0.223 4.133 4.350 0.011 0.000 0.193 151 E C 2.025 178.625 176.600 0.001 0.000 0.988 151 E CA 1.587 58.011 56.400 0.039 0.000 0.804 151 E CB -0.183 29.686 29.700 0.282 0.000 0.745 151 E HN 0.689 nan 8.360 nan 0.000 0.458 152 E N 0.433 120.660 120.200 0.045 0.000 2.058 152 E HA -0.171 4.186 4.350 0.011 0.000 0.194 152 E C 2.227 178.749 176.600 -0.131 0.000 0.997 152 E CA 1.143 57.526 56.400 -0.028 0.000 0.801 152 E CB -0.152 29.540 29.700 -0.013 0.000 0.746 152 E HN 0.214 nan 8.360 nan 0.000 0.450 153 M N 0.476 119.963 119.600 -0.189 0.000 2.082 153 M HA -0.237 4.250 4.480 0.011 0.000 0.258 153 M C 2.364 178.534 176.300 -0.218 0.000 1.069 153 M CA 1.517 56.667 55.300 -0.249 0.000 1.102 153 M CB -0.409 31.996 32.600 -0.325 0.000 1.336 153 M HN 0.170 nan 8.290 nan 0.000 0.404 154 L N -0.651 120.417 121.223 -0.259 0.000 2.131 154 L HA -0.195 4.152 4.340 0.011 0.000 0.210 154 L C 2.535 179.357 176.870 -0.080 0.000 1.092 154 L CA 0.917 55.653 54.840 -0.174 0.000 0.759 154 L CB -0.799 41.118 42.059 -0.237 0.000 0.903 154 L HN 0.314 nan 8.230 nan 0.000 0.435 155 E N 0.121 120.270 120.200 -0.084 0.000 2.028 155 E HA -0.152 4.204 4.350 0.011 0.000 0.191 155 E C 2.411 178.962 176.600 -0.081 0.000 0.988 155 E CA 1.005 57.375 56.400 -0.051 0.000 0.799 155 E CB -0.409 29.268 29.700 -0.037 0.000 0.755 155 E HN 0.243 nan 8.360 nan 0.000 0.447 156 V N 2.017 121.809 119.914 -0.204 0.000 2.278 156 V HA -0.282 3.844 4.120 0.011 0.000 0.251 156 V C 2.581 178.685 176.094 0.017 0.000 1.062 156 V CA 1.612 63.724 62.300 -0.312 0.000 1.038 156 V CB -0.574 31.015 31.823 -0.389 0.000 0.646 156 V HN 0.254 nan 8.190 nan 0.000 0.447 157 L N -0.547 120.697 121.223 0.036 0.000 2.191 157 L HA -0.189 4.157 4.340 0.011 0.000 0.212 157 L C 2.338 179.357 176.870 0.247 0.000 1.103 157 L CA 1.465 56.412 54.840 0.178 0.000 0.769 157 L CB -0.515 41.601 42.059 0.096 0.000 0.908 157 L HN 0.374 nan 8.230 nan 0.000 0.438 158 K N -0.722 119.753 120.400 0.126 0.000 2.555 158 K HA -0.061 4.266 4.320 0.011 0.000 0.193 158 K C 0.016 176.657 176.600 0.068 0.000 1.032 158 K CA 0.328 56.668 56.287 0.088 0.000 1.004 158 K CB -0.001 32.533 32.500 0.056 0.000 0.804 158 K HN 0.068 nan 8.250 nan 0.000 0.496 159 D N 0.154 120.605 120.400 0.085 0.000 2.381 159 D HA 0.022 4.669 4.640 0.011 0.000 0.245 159 D C 0.382 176.587 176.300 -0.159 0.000 1.297 159 D CA -0.255 53.756 54.000 0.019 0.000 0.931 159 D CB 0.774 41.649 40.800 0.125 0.000 1.334 159 D HN -0.019 nan 8.370 nan 0.000 0.535 160 S N 1.619 116.991 115.700 -0.548 0.000 2.584 160 S HA -0.089 4.388 4.470 0.011 0.000 0.240 160 S C 1.021 175.270 174.600 -0.585 0.000 0.975 160 S CA 0.549 57.956 58.200 -1.320 0.000 0.949 160 S CB 0.163 62.794 63.200 -0.948 0.000 0.761 160 S HN 0.397 nan 8.310 nan 0.000 0.536 161 E N 0.249 120.313 120.200 -0.227 0.000 2.489 161 E HA 0.107 4.463 4.350 0.011 0.000 0.204 161 E C 0.166 176.778 176.600 0.020 0.000 1.006 161 E CA -0.163 56.190 56.400 -0.077 0.000 0.936 161 E CB -0.175 29.488 29.700 -0.062 0.000 1.002 161 E HN 0.658 nan 8.360 nan 0.000 0.488 162 H N 1.755 120.825 119.070 -0.000 0.000 3.038 162 H HA -0.063 4.499 4.556 0.011 0.000 0.338 162 H C 0.584 175.969 175.328 0.095 0.000 1.041 162 H CA 0.846 56.935 56.048 0.068 0.000 1.394 162 H CB 0.989 30.826 29.762 0.127 0.000 1.357 162 H HN -0.013 nan 8.280 nan 0.000 0.600 163 E N 2.107 122.284 120.200 -0.037 0.000 2.153 163 E HA -0.194 4.163 4.350 0.011 0.000 0.194 163 E C 1.169 177.880 176.600 0.184 0.000 0.988 163 E CA 1.544 57.973 56.400 0.047 0.000 0.811 163 E CB 0.036 29.710 29.700 -0.044 0.000 0.746 163 E HN 0.753 nan 8.360 nan 0.000 0.466 164 E N -0.615 119.809 120.200 0.373 0.000 2.569 164 E HA 0.025 4.381 4.350 0.011 0.000 0.205 164 E C 0.789 177.514 176.600 0.208 0.000 1.006 164 E CA -0.419 56.133 56.400 0.254 0.000 0.985 164 E CB -0.239 29.577 29.700 0.193 0.000 1.060 164 E HN 0.293 nan 8.360 nan 0.000 0.460 165 Y N 2.579 122.972 120.300 0.155 0.000 2.097 165 Y HA -0.213 4.344 4.550 0.012 0.000 0.282 165 Y C 1.862 177.805 175.900 0.072 0.000 1.152 165 Y CA 2.334 60.485 58.100 0.085 0.000 1.136 165 Y CB 0.172 38.695 38.460 0.105 0.000 0.975 165 Y HN 0.043 nan 8.280 nan 0.000 0.498 166 E N -0.427 119.855 120.200 0.136 0.000 2.150 166 E HA -0.197 4.160 4.350 0.011 0.000 0.193 166 E C 1.654 178.255 176.600 0.003 0.000 0.985 166 E CA 1.135 57.565 56.400 0.050 0.000 0.814 166 E CB -0.144 29.637 29.700 0.136 0.000 0.752 166 E HN 0.578 nan 8.360 nan 0.000 0.466 167 D N 0.151 120.575 120.400 0.040 0.000 2.178 167 D HA -0.076 4.571 4.640 0.011 0.000 0.202 167 D C 1.850 178.191 176.300 0.069 0.000 0.974 167 D CA 1.076 55.116 54.000 0.066 0.000 0.841 167 D CB -0.135 40.717 40.800 0.087 0.000 0.953 167 D HN 0.100 nan 8.370 nan 0.000 0.478 168 T N 0.403 114.941 114.554 -0.027 0.000 2.812 168 T HA -0.049 4.308 4.350 0.011 0.000 0.264 168 T C 2.318 176.985 174.700 -0.054 0.000 1.042 168 T CA 0.451 62.511 62.100 -0.065 0.000 1.140 168 T CB -0.229 68.534 68.868 -0.174 0.000 0.870 168 T HN -0.044 nan 8.240 nan 0.000 0.445 169 V N 1.675 121.476 119.914 -0.188 0.000 2.332 169 V HA -0.135 3.991 4.120 0.011 0.000 0.248 169 V C 2.422 178.515 176.094 -0.002 0.000 1.055 169 V CA 1.350 63.566 62.300 -0.139 0.000 1.038 169 V CB -0.686 30.991 31.823 -0.244 0.000 0.651 169 V HN 0.302 nan 8.190 nan 0.000 0.450 170 L N -1.073 120.163 121.223 0.022 0.000 2.046 170 L HA -0.153 4.193 4.340 0.011 0.000 0.208 170 L C 2.043 178.957 176.870 0.074 0.000 1.077 170 L CA 2.012 56.879 54.840 0.045 0.000 0.747 170 L CB -0.604 41.480 42.059 0.042 0.000 0.896 170 L HN 0.487 nan 8.230 nan 0.000 0.432 171 W N -0.445 120.821 121.300 -0.057 0.000 2.354 171 W HA -0.203 4.462 4.660 0.008 0.000 0.315 171 W C 2.168 178.641 176.519 -0.076 0.000 1.206 171 W CA 1.694 59.008 57.345 -0.052 0.000 1.290 171 W CB 0.038 29.466 29.460 -0.053 0.000 1.152 171 W HN 0.058 nan 8.180 nan 0.000 0.489 172 L N 0.100 121.514 121.223 0.318 0.000 2.446 172 L HA 0.295 4.641 4.340 0.011 0.000 0.219 172 L C 1.040 177.956 176.870 0.077 0.000 1.116 172 L CA 0.517 55.417 54.840 0.099 0.000 0.844 172 L CB -0.899 41.015 42.059 -0.241 0.000 0.970 172 L HN 0.128 nan 8.230 nan 0.000 0.457 173 G N -0.145 108.709 108.800 0.091 0.000 2.692 173 G HA2 -0.210 3.756 3.960 0.011 0.000 0.686 173 G HA3 -0.210 3.756 3.960 0.011 0.000 0.686 173 G C -0.179 174.795 174.900 0.123 0.000 1.243 173 G CA -0.339 44.818 45.100 0.096 0.000 0.782 173 G HN 0.006 nan 8.290 nan 0.000 0.625 174 D N 0.279 120.730 120.400 0.085 0.000 2.116 174 D HA -0.113 4.534 4.640 0.011 0.000 0.193 174 D C 2.147 178.505 176.300 0.096 0.000 0.998 174 D CA 1.940 55.986 54.000 0.076 0.000 0.836 174 D CB -0.019 40.811 40.800 0.050 0.000 0.951 174 D HN 0.669 nan 8.370 nan 0.000 0.449 175 D N -0.691 119.767 120.400 0.095 0.000 2.340 175 D HA -0.108 4.538 4.640 0.011 0.000 0.220 175 D C 0.619 176.973 176.300 0.090 0.000 1.039 175 D CA -0.399 53.636 54.000 0.059 0.000 0.866 175 D CB -0.905 39.903 40.800 0.014 0.000 0.913 175 D HN 0.137 nan 8.370 nan 0.000 0.523 176 F N 2.280 122.253 119.950 0.039 0.000 2.578 176 F HA 0.196 4.729 4.527 0.011 0.000 0.376 176 F C -0.059 175.785 175.800 0.074 0.000 1.085 176 F CA -0.153 57.892 58.000 0.074 0.000 1.260 176 F CB 0.635 39.704 39.000 0.115 0.000 1.095 176 F HN -0.267 nan 8.300 nan 0.000 0.573 177 D N 8.705 128.703 120.400 -0.670 0.000 2.473 177 D HA 0.300 4.946 4.640 0.011 0.000 0.253 177 D C -1.954 173.956 176.300 -0.650 0.000 1.233 177 D CA -2.345 51.400 54.000 -0.425 0.000 0.908 177 D CB 1.762 42.456 40.800 -0.176 0.000 1.170 177 D HN 0.199 nan 8.370 nan 0.000 0.558 178 P HA -0.116 nan 4.420 nan 0.000 0.220 178 P C 0.417 177.677 177.300 -0.067 0.000 1.144 178 P CA 0.940 63.940 63.100 -0.167 0.000 0.800 178 P CB 0.553 32.327 31.700 0.123 0.000 0.772 179 E N -1.982 118.183 120.200 -0.058 0.000 2.481 179 E HA 0.025 4.382 4.350 0.011 0.000 0.198 179 E C 0.134 176.733 176.600 -0.001 0.000 1.027 179 E CA -0.473 55.917 56.400 -0.017 0.000 0.900 179 E CB -0.494 29.211 29.700 0.008 0.000 0.993 179 E HN 0.363 nan 8.360 nan 0.000 0.482 180 Y N 1.253 121.477 120.300 -0.126 0.000 2.365 180 Y HA 0.340 4.896 4.550 0.010 0.000 0.340 180 Y C -0.997 174.898 175.900 -0.009 0.000 1.016 180 Y CA -1.196 56.848 58.100 -0.094 0.000 1.196 180 Y CB 0.135 38.514 38.460 -0.135 0.000 1.167 180 Y HN -0.154 nan 8.280 nan 0.000 0.509 181 F N 6.190 125.551 119.950 -0.981 0.000 2.641 181 F HA 0.437 4.971 4.527 0.011 0.000 0.308 181 F C -2.100 173.166 175.800 -0.890 0.000 1.105 181 F CA -1.027 56.410 58.000 -0.939 0.000 0.964 181 F CB 1.638 40.303 39.000 -0.558 0.000 1.294 181 F HN 0.489 nan 8.300 nan 0.000 0.442 182 D N 6.656 126.031 120.400 -1.708 0.000 2.736 182 D HA 0.400 5.047 4.640 0.011 0.000 0.243 182 D C -2.282 173.164 176.300 -1.424 0.000 1.304 182 D CA -2.166 51.126 54.000 -1.180 0.000 0.934 182 D CB 3.015 43.458 40.800 -0.597 0.000 1.382 182 D HN 0.223 nan 8.370 nan 0.000 0.571 183 P HA -0.085 nan 4.420 nan 0.000 0.222 183 P C 0.752 177.852 177.300 -0.333 0.000 1.147 183 P CA 0.787 63.519 63.100 -0.613 0.000 0.790 183 P CB 0.400 31.986 31.700 -0.190 0.000 0.780 184 K N -0.583 119.631 120.400 -0.311 0.000 2.486 184 K HA -0.027 4.300 4.320 0.011 0.000 0.194 184 K C 0.955 177.447 176.600 -0.180 0.000 1.033 184 K CA 0.535 56.710 56.287 -0.186 0.000 1.004 184 K CB -0.148 32.266 32.500 -0.143 0.000 0.798 184 K HN 0.100 nan 8.250 nan 0.000 0.495 185 D N 0.638 120.886 120.400 -0.254 0.000 2.289 185 D HA -0.040 4.606 4.640 0.011 0.000 0.207 185 D C 0.373 176.567 176.300 -0.177 0.000 0.966 185 D CA 0.421 54.311 54.000 -0.183 0.000 0.868 185 D CB 0.196 40.890 40.800 -0.177 0.000 0.943 185 D HN -0.140 nan 8.370 nan 0.000 0.514 186 V N 0.892 120.678 119.914 -0.214 0.000 2.572 186 V HA 0.123 4.249 4.120 0.011 0.000 0.291 186 V C 0.579 176.466 176.094 -0.346 0.000 1.039 186 V CA 0.119 62.237 62.300 -0.304 0.000 1.055 186 V CB 1.343 32.958 31.823 -0.347 0.000 0.969 186 V HN -0.072 nan 8.190 nan 0.000 0.482 187 S N 4.517 119.971 115.700 -0.410 0.000 2.596 187 S HA 0.687 5.164 4.470 0.011 0.000 0.318 187 S C -0.650 173.744 174.600 -0.344 0.000 1.097 187 S CA -0.521 57.515 58.200 -0.273 0.000 1.080 187 S CB 0.301 63.411 63.200 -0.151 0.000 0.991 187 S HN 0.394 nan 8.310 nan 0.000 0.471 188 F N 0.000 119.923 119.950 -0.046 0.000 2.286 188 F HA 0.000 4.533 4.527 0.009 0.000 0.279 188 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 188 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574