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 1vid_1_A DATA FIRST_RESID 4 DATA SEQUENCE TKEQRILRYV QQNAKPGDPQ SVLEAIDTYC TQKEWAMNVG DAKGQIMDAV DATA SEQUENCE IREYSPSLVL ELGAYCGYSA VRMARLLQPG ARLLTMEMNP DYAAITQQML DATA SEQUENCE NFAGLQDKVT ILNGASQDLI PQLKKKYDVD TLDMVFLDHW KDRYLPDTLL DATA SEQUENCE LEKCGLLRKG TVLLADNVIV PGTPDFLAYV RGSSSFECTH YSSYLEYMKV DATA SEQUENCE VDGLEKAIYQ GPS 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 0.000 174.734 174.700 0.056 0.000 1.109 4 T CA 0.000 62.141 62.100 0.067 0.000 1.349 4 T CB 0.000 68.923 68.868 0.091 0.000 0.612 5 K N 0.288 120.738 120.400 0.082 0.000 2.057 5 K HA -0.159 4.161 4.320 0.000 0.000 0.207 5 K C 1.574 178.169 176.600 -0.008 0.000 1.049 5 K CA 2.212 58.543 56.287 0.073 0.000 0.931 5 K CB -0.267 32.307 32.500 0.123 0.000 0.714 5 K HN 0.646 nan 8.250 nan 0.000 0.440 6 E N 0.849 121.040 120.200 -0.015 0.000 2.110 6 E HA -0.185 4.165 4.350 0.000 0.000 0.193 6 E C 2.094 178.616 176.600 -0.129 0.000 0.988 6 E CA 1.379 57.699 56.400 -0.133 0.000 0.804 6 E CB -0.062 29.563 29.700 -0.126 0.000 0.745 6 E HN 0.389 nan 8.360 nan 0.000 0.458 7 Q N 0.008 119.770 119.800 -0.063 0.000 2.084 7 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 7 Q C 2.207 178.137 176.000 -0.116 0.000 0.978 7 Q CA 1.161 56.922 55.803 -0.070 0.000 0.844 7 Q CB -0.088 28.635 28.738 -0.026 0.000 0.898 7 Q HN 0.189 nan 8.270 nan 0.000 0.426 8 R N 0.177 120.604 120.500 -0.122 0.000 2.096 8 R HA -0.086 4.254 4.340 0.000 0.000 0.235 8 R C 2.220 178.247 176.300 -0.454 0.000 1.127 8 R CA 1.126 57.111 56.100 -0.192 0.000 0.968 8 R CB -0.253 29.999 30.300 -0.081 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 I N 0.536 120.806 120.570 -0.501 0.000 2.252 9 I HA -0.265 3.905 4.170 0.000 0.000 0.245 9 I C 2.297 178.211 176.117 -0.337 0.000 1.102 9 I CA 0.766 61.708 61.300 -0.597 0.000 1.385 9 I CB -0.237 37.534 38.000 -0.381 0.000 1.064 9 I HN 0.137 nan 8.210 nan 0.000 0.414 10 L N 1.203 122.271 121.223 -0.258 0.000 2.017 10 L HA -0.196 4.144 4.340 0.000 0.000 0.208 10 L C 2.648 179.378 176.870 -0.233 0.000 1.073 10 L CA 1.817 56.524 54.840 -0.221 0.000 0.745 10 L CB -0.766 41.189 42.059 -0.174 0.000 0.894 10 L HN 0.104 nan 8.230 nan 0.000 0.432 11 R N -1.913 118.474 120.500 -0.189 0.000 2.096 11 R HA -0.266 4.074 4.340 0.000 0.000 0.235 11 R C 2.417 178.621 176.300 -0.160 0.000 1.127 11 R CA 1.936 57.942 56.100 -0.157 0.000 0.968 11 R CB -0.680 29.561 30.300 -0.098 0.000 0.861 11 R HN 0.525 nan 8.270 nan 0.000 0.440 12 Y N 0.642 120.766 120.300 -0.293 0.000 2.181 12 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 12 Y C 2.032 177.803 175.900 -0.214 0.000 1.146 12 Y CA 1.811 59.767 58.100 -0.239 0.000 1.164 12 Y CB -0.214 38.023 38.460 -0.372 0.000 0.982 12 Y HN -0.133 nan 8.280 nan 0.000 0.515 13 V N 0.550 120.362 119.914 -0.170 0.000 2.295 13 V HA -0.358 3.762 4.120 0.000 0.000 0.246 13 V C 2.226 177.972 176.094 -0.581 0.000 1.049 13 V CA 2.360 64.484 62.300 -0.294 0.000 1.024 13 V CB -0.781 30.867 31.823 -0.291 0.000 0.648 13 V HN 0.454 nan 8.190 nan 0.000 0.447 14 Q N -0.481 118.911 119.800 -0.680 0.000 2.096 14 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 14 Q C 2.252 178.083 176.000 -0.281 0.000 0.982 14 Q CA 1.832 57.203 55.803 -0.720 0.000 0.850 14 Q CB -0.168 28.322 28.738 -0.414 0.000 0.901 14 Q HN 0.697 nan 8.270 nan 0.000 0.422 15 Q N -0.668 118.984 119.800 -0.246 0.000 2.424 15 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 15 Q C 0.980 176.862 176.000 -0.196 0.000 0.933 15 Q CA 0.441 56.142 55.803 -0.169 0.000 0.929 15 Q CB 0.473 29.115 28.738 -0.161 0.000 1.037 15 Q HN 0.362 nan 8.270 nan 0.000 0.511 16 N N -0.699 117.827 118.700 -0.290 0.000 2.239 16 N HA 0.167 4.907 4.740 0.000 0.000 0.208 16 N C -0.226 175.222 175.510 -0.103 0.000 1.200 16 N CA 0.184 53.068 53.050 -0.277 0.000 0.895 16 N CB 1.026 39.140 38.487 -0.621 0.000 1.085 16 N HN 0.002 nan 8.380 nan 0.000 0.500 17 A N 1.215 124.028 122.820 -0.013 0.000 2.269 17 A HA 0.402 4.722 4.320 0.000 0.000 0.319 17 A C 0.144 177.890 177.584 0.270 0.000 1.110 17 A CA -0.443 51.686 52.037 0.154 0.000 0.847 17 A CB 1.055 20.194 19.000 0.231 0.000 1.161 17 A HN 0.058 nan 8.150 nan 0.000 0.497 18 K N 1.534 122.031 120.400 0.162 0.000 2.285 18 K HA 0.386 4.706 4.320 0.000 0.000 0.286 18 K C -2.686 173.848 176.600 -0.110 0.000 1.072 18 K CA -1.657 54.654 56.287 0.039 0.000 0.913 18 K CB 0.449 32.952 32.500 0.004 0.000 1.067 18 K HN 0.291 nan 8.250 nan 0.000 0.479 19 P HA 0.010 nan 4.420 nan 0.000 0.266 19 P C 0.207 177.255 177.300 -0.420 0.000 1.195 19 P CA 0.700 63.286 63.100 -0.857 0.000 0.768 19 P CB 0.730 31.974 31.700 -0.760 0.000 0.838 20 G N 1.434 110.005 108.800 -0.381 0.000 2.155 20 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 20 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 20 G C -0.071 174.756 174.900 -0.122 0.000 0.983 20 G CA 0.177 45.158 45.100 -0.197 0.000 0.676 20 G HN 0.665 nan 8.290 nan 0.000 0.528 21 D N -0.285 120.052 120.400 -0.104 0.000 2.446 21 D HA 0.517 5.157 4.640 0.000 0.000 0.251 21 D C -0.844 175.449 176.300 -0.012 0.000 1.137 21 D CA -2.202 51.770 54.000 -0.047 0.000 0.890 21 D CB 1.391 42.172 40.800 -0.033 0.000 1.071 21 D HN 0.057 nan 8.370 nan 0.000 0.528 22 P HA -0.174 nan 4.420 nan 0.000 0.216 22 P C 1.466 178.758 177.300 -0.013 0.000 1.150 22 P CA 0.995 64.084 63.100 -0.018 0.000 0.843 22 P CB 0.430 32.105 31.700 -0.043 0.000 0.787 23 Q N -0.345 119.448 119.800 -0.011 0.000 2.061 23 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 23 Q C 2.323 178.342 176.000 0.031 0.000 0.984 23 Q CA 2.332 58.135 55.803 -0.000 0.000 0.846 23 Q CB -1.101 27.637 28.738 0.000 0.000 0.902 23 Q HN 0.357 nan 8.270 nan 0.000 0.421 24 S N -0.356 115.370 115.700 0.043 0.000 2.399 24 S HA -0.087 4.383 4.470 0.000 0.000 0.231 24 S C 2.161 176.822 174.600 0.103 0.000 1.022 24 S CA 1.270 59.513 58.200 0.071 0.000 0.983 24 S CB -0.662 62.580 63.200 0.069 0.000 0.803 24 S HN 0.112 nan 8.310 nan 0.000 0.480 25 V N 2.324 122.304 119.914 0.109 0.000 2.295 25 V HA -0.127 3.993 4.120 0.000 0.000 0.246 25 V C 2.569 178.729 176.094 0.111 0.000 1.049 25 V CA 1.801 64.177 62.300 0.128 0.000 1.024 25 V CB -0.841 31.062 31.823 0.133 0.000 0.648 25 V HN 0.473 nan 8.190 nan 0.000 0.447 26 L N -0.407 120.855 121.223 0.064 0.000 2.017 26 L HA -0.204 4.136 4.340 0.000 0.000 0.208 26 L C 2.581 179.579 176.870 0.214 0.000 1.073 26 L CA 1.839 56.730 54.840 0.086 0.000 0.745 26 L CB -0.726 41.304 42.059 -0.048 0.000 0.894 26 L HN 0.380 nan 8.230 nan 0.000 0.432 27 E N 0.160 120.451 120.200 0.152 0.000 2.153 27 E HA -0.206 4.145 4.350 0.000 0.000 0.194 27 E C 2.272 178.991 176.600 0.198 0.000 0.988 27 E CA 1.068 57.565 56.400 0.162 0.000 0.811 27 E CB -0.139 29.631 29.700 0.116 0.000 0.746 27 E HN 0.507 nan 8.360 nan 0.000 0.466 28 A N 1.357 124.304 122.820 0.211 0.000 1.855 28 A HA -0.165 4.156 4.320 0.000 0.000 0.215 28 A C 2.190 179.973 177.584 0.332 0.000 1.191 28 A CA 1.044 53.273 52.037 0.319 0.000 0.613 28 A CB -0.574 18.561 19.000 0.224 0.000 0.829 28 A HN 0.119 nan 8.150 nan 0.000 0.442 29 I N -0.098 120.616 120.570 0.240 0.000 2.163 29 I HA -0.260 3.910 4.170 0.000 0.000 0.243 29 I C 1.964 178.146 176.117 0.108 0.000 1.085 29 I CA 1.605 63.006 61.300 0.167 0.000 1.347 29 I CB -0.599 37.549 38.000 0.246 0.000 1.044 29 I HN 0.271 nan 8.210 nan 0.000 0.408 30 D N 0.591 121.105 120.400 0.190 0.000 2.123 30 D HA -0.148 4.492 4.640 0.000 0.000 0.196 30 D C 2.213 178.559 176.300 0.076 0.000 0.992 30 D CA 1.734 55.838 54.000 0.174 0.000 0.833 30 D CB -0.307 40.637 40.800 0.240 0.000 0.954 30 D HN 0.300 nan 8.370 nan 0.000 0.455 31 T N 0.018 114.625 114.554 0.089 0.000 2.708 31 T HA -0.196 4.154 4.350 0.000 0.000 0.266 31 T C 1.821 176.437 174.700 -0.140 0.000 1.037 31 T CA 0.976 63.096 62.100 0.033 0.000 1.146 31 T CB -0.566 68.387 68.868 0.142 0.000 0.865 31 T HN 0.193 nan 8.240 nan 0.000 0.435 32 Y N 1.155 121.215 120.300 -0.400 0.000 2.097 32 Y HA -0.248 4.303 4.550 0.000 0.000 0.282 32 Y C 2.626 178.250 175.900 -0.459 0.000 1.152 32 Y CA 1.023 58.726 58.100 -0.661 0.000 1.136 32 Y CB -0.699 37.230 38.460 -0.885 0.000 0.975 32 Y HN 0.225 nan 8.280 nan 0.000 0.498 33 C N -0.648 118.436 119.300 -0.361 0.000 2.432 33 C HA -0.123 4.337 4.460 0.000 0.000 0.280 33 C C 2.590 177.123 174.990 -0.762 0.000 1.353 33 C CA 1.601 60.202 59.018 -0.694 0.000 1.766 33 C CB -1.356 25.696 27.740 -1.147 0.000 1.924 33 C HN 0.624 nan 8.230 nan 0.000 0.509 34 T N 0.465 114.740 114.554 -0.465 0.000 2.896 34 T HA -0.131 4.219 4.350 0.000 0.000 0.263 34 T C 1.816 176.421 174.700 -0.159 0.000 1.050 34 T CA 1.307 63.309 62.100 -0.164 0.000 1.140 34 T CB -0.158 68.725 68.868 0.025 0.000 0.877 34 T HN 0.659 nan 8.240 nan 0.000 0.457 35 Q N -0.500 119.157 119.800 -0.238 0.000 2.373 35 Q HA 0.201 4.541 4.340 0.000 0.000 0.210 35 Q C 2.005 177.820 176.000 -0.308 0.000 0.913 35 Q CA 0.430 56.100 55.803 -0.221 0.000 0.911 35 Q CB 0.399 29.032 28.738 -0.176 0.000 1.040 35 Q HN 0.157 nan 8.270 nan 0.000 0.521 36 K N 0.578 120.659 120.400 -0.532 0.000 2.313 36 K HA 0.221 4.541 4.320 0.000 0.000 0.215 36 K C 0.006 176.352 176.600 -0.422 0.000 1.109 36 K CA 0.744 56.673 56.287 -0.596 0.000 0.895 36 K CB 0.854 32.664 32.500 -1.149 0.000 1.234 36 K HN 0.031 nan 8.250 nan 0.000 0.463 37 E N -0.192 119.729 120.200 -0.465 0.000 2.275 37 E HA 0.110 4.460 4.350 0.000 0.000 0.270 37 E C -1.599 174.932 176.600 -0.114 0.000 0.882 37 E CA -0.623 55.687 56.400 -0.149 0.000 0.758 37 E CB 1.893 31.597 29.700 0.006 0.000 1.195 37 E HN 0.042 nan 8.360 nan 0.000 0.419 38 W N 3.040 124.246 121.300 -0.157 0.000 2.181 38 W HA 0.408 5.068 4.660 0.000 0.000 0.335 38 W C -0.704 175.788 176.519 -0.046 0.000 1.310 38 W CA 0.129 57.392 57.345 -0.137 0.000 1.226 38 W CB 0.649 30.103 29.460 -0.010 0.000 1.155 38 W HN 0.509 nan 8.180 nan 0.000 0.565 39 A N 6.751 129.027 122.820 -0.906 0.000 2.572 39 A HA 0.455 4.775 4.320 0.000 0.000 0.295 39 A C -0.262 176.563 177.584 -1.264 0.000 1.072 39 A CA -0.880 50.735 52.037 -0.703 0.000 0.691 39 A CB 1.247 20.129 19.000 -0.197 0.000 1.291 39 A HN 0.886 nan 8.150 nan 0.000 0.404 40 M N 0.889 119.921 119.600 -0.947 0.000 3.168 40 M HA 0.188 4.668 4.480 0.000 0.000 0.202 40 M C -0.524 175.606 176.300 -0.283 0.000 1.310 40 M CA 0.217 55.130 55.300 -0.644 0.000 1.302 40 M CB -1.603 30.822 32.600 -0.292 0.000 1.484 40 M HN 0.546 nan 8.290 nan 0.000 0.434 41 N N -0.030 118.541 118.700 -0.214 0.000 2.513 41 N HA 0.151 4.891 4.740 0.000 0.000 0.274 41 N C 0.951 176.362 175.510 -0.165 0.000 1.189 41 N CA -0.571 52.404 53.050 -0.125 0.000 0.975 41 N CB 1.982 40.242 38.487 -0.378 0.000 1.157 41 N HN 0.158 nan 8.380 nan 0.000 0.465 42 V N 1.508 121.423 119.914 0.002 0.000 2.469 42 V HA -0.019 4.102 4.120 0.000 0.000 0.251 42 V C 0.958 176.994 176.094 -0.097 0.000 1.064 42 V CA 2.123 64.460 62.300 0.062 0.000 1.066 42 V CB -1.364 30.612 31.823 0.256 0.000 0.667 42 V HN 1.032 nan 8.190 nan 0.000 0.461 43 G N -0.470 108.163 108.800 -0.278 0.000 2.756 43 G HA2 -0.282 3.678 3.960 0.000 0.000 0.678 43 G HA3 -0.282 3.678 3.960 0.000 0.000 0.678 43 G C -0.032 174.900 174.900 0.053 0.000 1.349 43 G CA 0.260 45.172 45.100 -0.312 0.000 0.847 43 G HN 0.422 nan 8.290 nan 0.000 0.548 44 D N -0.371 120.066 120.400 0.062 0.000 2.162 44 D HA 0.254 4.894 4.640 0.000 0.000 0.203 44 D C 2.670 179.011 176.300 0.069 0.000 0.967 44 D CA 2.269 56.344 54.000 0.125 0.000 0.840 44 D CB -0.210 40.663 40.800 0.122 0.000 0.972 44 D HN 0.947 nan 8.370 nan 0.000 0.482 45 A N 0.662 123.506 122.820 0.040 0.000 1.845 45 A HA -0.195 4.125 4.320 0.000 0.000 0.215 45 A C 2.123 179.744 177.584 0.062 0.000 1.195 45 A CA 1.562 53.638 52.037 0.065 0.000 0.616 45 A CB -0.482 18.577 19.000 0.098 0.000 0.832 45 A HN 0.162 nan 8.150 nan 0.000 0.443 46 K N -0.936 119.494 120.400 0.051 0.000 2.155 46 K HA -0.023 4.297 4.320 0.000 0.000 0.203 46 K C 2.086 178.699 176.600 0.021 0.000 1.052 46 K CA 0.749 57.062 56.287 0.043 0.000 0.948 46 K CB -0.361 32.177 32.500 0.063 0.000 0.728 46 K HN 0.474 nan 8.250 nan 0.000 0.448 47 G N 1.314 110.144 108.800 0.050 0.000 2.442 47 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 47 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 47 G C 1.314 176.203 174.900 -0.019 0.000 1.141 47 G CA 0.549 45.668 45.100 0.032 0.000 0.763 47 G HN 0.316 nan 8.290 nan 0.000 0.554 48 Q N -0.441 119.362 119.800 0.004 0.000 2.170 48 Q HA 0.018 4.359 4.340 0.000 0.000 0.203 48 Q C 2.568 178.544 176.000 -0.039 0.000 0.976 48 Q CA 0.788 56.585 55.803 -0.010 0.000 0.858 48 Q CB -0.133 28.614 28.738 0.015 0.000 0.907 48 Q HN 0.576 nan 8.270 nan 0.000 0.433 49 I N -0.140 120.398 120.570 -0.053 0.000 2.286 49 I HA -0.261 3.909 4.170 0.000 0.000 0.245 49 I C 2.258 178.273 176.117 -0.171 0.000 1.104 49 I CA 0.876 62.105 61.300 -0.119 0.000 1.397 49 I CB -0.165 37.753 38.000 -0.137 0.000 1.072 49 I HN 0.248 nan 8.210 nan 0.000 0.417 50 M N 0.445 119.954 119.600 -0.150 0.000 2.080 50 M HA -0.254 4.226 4.480 0.000 0.000 0.260 50 M C 1.839 178.052 176.300 -0.145 0.000 1.068 50 M CA 1.827 57.016 55.300 -0.185 0.000 1.109 50 M CB -0.562 31.889 32.600 -0.248 0.000 1.342 50 M HN 0.183 nan 8.290 nan 0.000 0.405 51 D N 0.543 120.875 120.400 -0.114 0.000 2.104 51 D HA -0.141 4.499 4.640 0.000 0.000 0.194 51 D C 1.983 178.243 176.300 -0.066 0.000 0.994 51 D CA 1.810 55.758 54.000 -0.086 0.000 0.830 51 D CB -0.355 40.406 40.800 -0.066 0.000 0.959 51 D HN 0.383 nan 8.370 nan 0.000 0.452 52 A N 0.526 123.305 122.820 -0.069 0.000 1.902 52 A HA -0.137 4.183 4.320 0.000 0.000 0.217 52 A C 2.538 180.094 177.584 -0.046 0.000 1.181 52 A CA 1.314 53.318 52.037 -0.055 0.000 0.623 52 A CB -0.698 18.270 19.000 -0.054 0.000 0.818 52 A HN 0.161 nan 8.150 nan 0.000 0.443 53 V N 0.561 120.441 119.914 -0.056 0.000 2.358 53 V HA -0.222 3.898 4.120 0.000 0.000 0.246 53 V C 2.441 178.614 176.094 0.131 0.000 1.047 53 V CA 1.612 63.940 62.300 0.046 0.000 1.035 53 V CB -0.638 31.172 31.823 -0.021 0.000 0.658 53 V HN 0.507 nan 8.190 nan 0.000 0.452 54 I N 0.140 120.729 120.570 0.032 0.000 2.179 54 I HA -0.223 3.947 4.170 0.000 0.000 0.242 54 I C 2.677 178.815 176.117 0.034 0.000 1.088 54 I CA 1.770 63.090 61.300 0.034 0.000 1.357 54 I CB -1.115 36.865 38.000 -0.034 0.000 1.051 54 I HN 0.326 nan 8.210 nan 0.000 0.409 55 R N 0.397 120.892 120.500 -0.007 0.000 2.096 55 R HA -0.204 4.136 4.340 0.000 0.000 0.235 55 R C 2.194 178.464 176.300 -0.050 0.000 1.127 55 R CA 1.418 57.503 56.100 -0.025 0.000 0.968 55 R CB -0.263 30.016 30.300 -0.035 0.000 0.861 55 R HN 0.478 nan 8.270 nan 0.000 0.440 56 E N -0.040 120.106 120.200 -0.091 0.000 2.072 56 E HA -0.185 4.165 4.350 0.000 0.000 0.191 56 E C 1.148 177.549 176.600 -0.331 0.000 0.985 56 E CA 1.183 57.432 56.400 -0.251 0.000 0.801 56 E CB 0.050 29.505 29.700 -0.409 0.000 0.750 56 E HN 0.381 nan 8.360 nan 0.000 0.452 57 Y N 0.345 120.645 120.300 -0.000 0.000 2.490 57 Y HA 0.198 4.749 4.550 0.000 0.000 0.285 57 Y C 0.829 176.730 175.900 0.002 0.000 1.117 57 Y CA 0.586 58.690 58.100 0.008 0.000 1.262 57 Y CB 0.365 38.834 38.460 0.015 0.000 1.043 57 Y HN -0.184 nan 8.280 nan 0.000 0.553 58 S N 1.375 117.140 115.700 0.109 0.000 3.405 58 S HA -0.130 4.340 4.470 0.000 0.000 0.373 58 S C -2.435 172.207 174.600 0.071 0.000 0.939 58 S CA -0.070 58.166 58.200 0.060 0.000 1.295 58 S CB -1.491 61.726 63.200 0.028 0.000 0.919 58 S HN 0.312 nan 8.310 nan 0.000 0.535 59 P HA 0.292 nan 4.420 nan 0.000 0.271 59 P C 0.437 177.753 177.300 0.028 0.000 1.216 59 P CA -0.355 62.776 63.100 0.053 0.000 0.776 59 P CB 1.234 32.956 31.700 0.038 0.000 0.881 60 S N 1.042 116.757 115.700 0.025 0.000 2.439 60 S HA 0.059 4.530 4.470 0.000 0.000 0.224 60 S C 0.633 175.237 174.600 0.008 0.000 1.029 60 S CA 0.393 58.602 58.200 0.015 0.000 0.946 60 S CB -0.194 63.017 63.200 0.018 0.000 0.797 60 S HN 0.420 nan 8.310 nan 0.000 0.504 61 L N 2.050 123.277 121.223 0.007 0.000 2.404 61 L HA 0.595 4.935 4.340 0.000 0.000 0.272 61 L C -1.380 175.484 176.870 -0.009 0.000 0.980 61 L CA -0.459 54.380 54.840 -0.002 0.000 0.836 61 L CB 1.677 43.738 42.059 0.002 0.000 1.238 61 L HN -0.126 nan 8.230 nan 0.000 0.408 62 V N 5.333 125.236 119.914 -0.018 0.000 2.555 62 V HA 0.582 4.702 4.120 0.000 0.000 0.302 62 V C -0.763 175.310 176.094 -0.036 0.000 1.038 62 V CA -0.697 61.589 62.300 -0.022 0.000 0.887 62 V CB 1.845 33.655 31.823 -0.022 0.000 0.991 62 V HN 0.659 nan 8.190 nan 0.000 0.434 63 L N 3.676 124.876 121.223 -0.038 0.000 2.333 63 L HA 0.662 5.002 4.340 0.000 0.000 0.280 63 L C -0.383 176.455 176.870 -0.053 0.000 1.004 63 L CA 0.012 54.812 54.840 -0.066 0.000 0.820 63 L CB 1.623 43.630 42.059 -0.087 0.000 1.247 63 L HN 0.859 nan 8.230 nan 0.000 0.416 64 E N 5.104 125.267 120.200 -0.061 0.000 2.171 64 E HA 0.489 4.840 4.350 0.000 0.000 0.271 64 E C -1.682 174.813 176.600 -0.175 0.000 0.916 64 E CA -0.675 55.702 56.400 -0.038 0.000 0.774 64 E CB 1.296 31.036 29.700 0.066 0.000 1.128 64 E HN 0.736 nan 8.360 nan 0.000 0.403 65 L N 4.384 125.407 121.223 -0.334 0.000 2.301 65 L HA 0.582 4.922 4.340 0.000 0.000 0.278 65 L C 0.036 176.633 176.870 -0.455 0.000 1.022 65 L CA -0.477 54.042 54.840 -0.534 0.000 0.854 65 L CB 1.346 42.800 42.059 -1.008 0.000 1.226 65 L HN 0.878 nan 8.230 nan 0.000 0.429 66 G N 2.050 110.702 108.800 -0.246 0.000 2.798 66 G HA2 0.049 4.009 3.960 0.000 0.000 0.658 66 G HA3 0.049 4.009 3.960 0.000 0.000 0.658 66 G C 0.227 175.118 174.900 -0.014 0.000 1.148 66 G CA -0.175 44.846 45.100 -0.131 0.000 1.200 66 G HN 0.759 nan 8.290 nan 0.000 0.519 67 A N 2.698 125.536 122.820 0.029 0.000 1.911 67 A HA 0.509 4.829 4.320 0.000 0.000 0.212 67 A C 1.549 179.232 177.584 0.165 0.000 1.189 67 A CA 1.854 53.942 52.037 0.085 0.000 0.639 67 A CB -0.265 18.763 19.000 0.047 0.000 0.839 67 A HN 2.344 nan 8.150 nan 0.000 0.449 68 Y N -1.319 118.976 120.300 -0.008 0.000 2.819 68 Y HA -0.441 4.109 4.550 0.000 0.000 0.471 68 Y C 1.521 177.359 175.900 -0.102 0.000 1.148 68 Y CA 1.341 59.374 58.100 -0.111 0.000 2.713 68 Y CB -1.544 36.822 38.460 -0.156 0.000 1.168 68 Y HN 0.338 nan 8.280 nan 0.000 0.618 69 C N 1.373 120.363 119.300 -0.516 0.000 2.974 69 C HA 0.578 5.039 4.460 0.000 0.000 0.282 69 C C 1.591 176.497 174.990 -0.139 0.000 1.292 69 C CA 0.673 59.412 59.018 -0.465 0.000 1.710 69 C CB -0.435 26.886 27.740 -0.697 0.000 2.036 69 C HN 1.520 nan 8.230 nan 0.000 0.629 70 G N 0.135 108.925 108.800 -0.018 0.000 2.157 70 G HA2 -0.395 3.565 3.960 0.000 0.000 0.248 70 G HA3 -0.395 3.565 3.960 0.000 0.000 0.248 70 G C 0.491 175.430 174.900 0.065 0.000 0.979 70 G CA 0.582 45.697 45.100 0.025 0.000 0.650 70 G HN 0.516 nan 8.290 nan 0.000 0.529 71 Y N 2.541 122.841 120.300 -0.000 0.000 2.097 71 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 71 Y C 2.931 178.840 175.900 0.014 0.000 1.152 71 Y CA 3.225 61.335 58.100 0.017 0.000 1.136 71 Y CB -0.312 38.176 38.460 0.047 0.000 0.975 71 Y HN 0.558 nan 8.280 nan 0.000 0.498 72 S N 0.150 115.953 115.700 0.171 0.000 2.406 72 S HA -0.094 4.376 4.470 0.000 0.000 0.228 72 S C 2.170 176.721 174.600 -0.082 0.000 1.020 72 S CA 0.644 58.853 58.200 0.015 0.000 0.965 72 S CB -0.929 62.367 63.200 0.160 0.000 0.798 72 S HN 0.533 nan 8.310 nan 0.000 0.488 73 A N 1.673 124.481 122.820 -0.020 0.000 1.902 73 A HA 0.077 4.397 4.320 0.000 0.000 0.217 73 A C 2.382 179.917 177.584 -0.082 0.000 1.181 73 A CA 1.580 53.594 52.037 -0.038 0.000 0.623 73 A CB -1.044 17.951 19.000 -0.008 0.000 0.818 73 A HN 0.417 nan 8.150 nan 0.000 0.443 74 V N 0.065 119.915 119.914 -0.108 0.000 2.358 74 V HA -0.215 3.905 4.120 0.000 0.000 0.246 74 V C 2.655 178.642 176.094 -0.178 0.000 1.047 74 V CA 2.280 64.504 62.300 -0.127 0.000 1.035 74 V CB -0.802 30.944 31.823 -0.129 0.000 0.658 74 V HN 0.680 nan 8.190 nan 0.000 0.452 75 R N 0.346 120.681 120.500 -0.275 0.000 2.083 75 R HA -0.143 4.197 4.340 0.000 0.000 0.237 75 R C 2.122 178.307 176.300 -0.191 0.000 1.137 75 R CA 2.133 58.062 56.100 -0.285 0.000 0.951 75 R CB -0.454 29.616 30.300 -0.383 0.000 0.851 75 R HN 0.454 nan 8.270 nan 0.000 0.434 76 M N -0.781 118.712 119.600 -0.177 0.000 2.160 76 M HA 0.073 4.553 4.480 0.000 0.000 0.264 76 M C 2.318 178.559 176.300 -0.099 0.000 1.073 76 M CA 1.518 56.731 55.300 -0.144 0.000 1.142 76 M CB -0.260 32.247 32.600 -0.154 0.000 1.358 76 M HN 0.326 nan 8.290 nan 0.000 0.422 77 A N 1.380 124.148 122.820 -0.087 0.000 1.972 77 A HA -0.193 4.128 4.320 0.000 0.000 0.219 77 A C 2.109 179.658 177.584 -0.058 0.000 1.169 77 A CA 1.804 53.803 52.037 -0.062 0.000 0.635 77 A CB -0.861 18.108 19.000 -0.052 0.000 0.810 77 A HN 0.616 nan 8.150 nan 0.000 0.446 78 R N -0.220 120.238 120.500 -0.070 0.000 2.237 78 R HA 0.041 4.381 4.340 0.000 0.000 0.219 78 R C 1.067 177.335 176.300 -0.053 0.000 1.080 78 R CA 1.579 57.643 56.100 -0.060 0.000 0.995 78 R CB -0.454 29.804 30.300 -0.070 0.000 0.875 78 R HN 0.474 nan 8.270 nan 0.000 0.462 79 L N 1.043 122.232 121.223 -0.057 0.000 2.616 79 L HA 0.286 4.626 4.340 0.000 0.000 0.229 79 L C 0.527 177.376 176.870 -0.036 0.000 1.110 79 L CA -0.372 54.440 54.840 -0.047 0.000 0.884 79 L CB 0.163 42.190 42.059 -0.054 0.000 1.115 79 L HN 0.072 nan 8.230 nan 0.000 0.481 80 L N 0.710 121.912 121.223 -0.035 0.000 2.426 80 L HA 0.073 4.413 4.340 0.000 0.000 0.271 80 L C 0.500 177.359 176.870 -0.019 0.000 1.169 80 L CA -0.083 54.742 54.840 -0.025 0.000 0.836 80 L CB 0.455 42.498 42.059 -0.026 0.000 1.112 80 L HN 0.111 nan 8.230 nan 0.000 0.465 81 Q N 3.858 123.651 119.800 -0.012 0.000 2.417 81 Q HA 0.232 4.572 4.340 0.000 0.000 0.241 81 Q C -2.275 173.720 176.000 -0.008 0.000 1.008 81 Q CA -1.179 54.619 55.803 -0.009 0.000 0.901 81 Q CB 0.663 29.399 28.738 -0.003 0.000 1.259 81 Q HN 0.240 nan 8.270 nan 0.000 0.489 82 P HA 0.091 nan 4.420 nan 0.000 0.264 82 P C -0.051 177.247 177.300 -0.004 0.000 1.193 82 P CA 1.285 64.381 63.100 -0.007 0.000 0.763 82 P CB 0.596 32.291 31.700 -0.007 0.000 0.810 83 G N 2.135 110.933 108.800 -0.003 0.000 2.234 83 G HA2 -0.176 3.784 3.960 0.000 0.000 0.235 83 G HA3 -0.176 3.784 3.960 0.000 0.000 0.235 83 G C 0.423 175.324 174.900 0.002 0.000 0.997 83 G CA -0.047 45.053 45.100 0.001 0.000 0.623 83 G HN 0.838 nan 8.290 nan 0.000 0.514 84 A N 0.467 123.286 122.820 -0.001 0.000 2.388 84 A HA 0.780 5.100 4.320 0.000 0.000 0.257 84 A C 0.606 178.187 177.584 -0.004 0.000 1.095 84 A CA 0.360 52.396 52.037 -0.001 0.000 0.791 84 A CB 0.315 19.313 19.000 -0.003 0.000 1.029 84 A HN 0.618 nan 8.150 nan 0.000 0.489 85 R N 0.385 120.883 120.500 -0.004 0.000 2.740 85 R HA 0.674 5.014 4.340 0.000 0.000 0.282 85 R C -1.414 174.875 176.300 -0.018 0.000 0.969 85 R CA -0.787 55.308 56.100 -0.008 0.000 0.918 85 R CB 1.770 32.071 30.300 0.000 0.000 1.175 85 R HN 0.532 nan 8.270 nan 0.000 0.464 86 L N 2.914 124.121 121.223 -0.026 0.000 2.376 86 L HA 0.489 4.829 4.340 0.000 0.000 0.275 86 L C -1.708 175.130 176.870 -0.053 0.000 0.987 86 L CA -0.433 54.385 54.840 -0.037 0.000 0.828 86 L CB 1.566 43.603 42.059 -0.036 0.000 1.249 86 L HN 0.538 nan 8.230 nan 0.000 0.409 87 L N 4.365 125.542 121.223 -0.077 0.000 2.313 87 L HA 0.634 4.975 4.340 0.000 0.000 0.283 87 L C 0.028 176.828 176.870 -0.117 0.000 1.013 87 L CA -0.420 54.343 54.840 -0.128 0.000 0.816 87 L CB 1.786 43.728 42.059 -0.195 0.000 1.236 87 L HN 0.645 nan 8.230 nan 0.000 0.419 88 T N 4.337 118.826 114.554 -0.108 0.000 2.824 88 T HA 0.649 4.999 4.350 0.000 0.000 0.282 88 T C -0.453 174.183 174.700 -0.106 0.000 0.993 88 T CA -0.526 61.521 62.100 -0.088 0.000 0.967 88 T CB 0.899 69.743 68.868 -0.039 0.000 0.960 88 T HN 0.445 nan 8.240 nan 0.000 0.441 89 M N 3.735 123.261 119.600 -0.123 0.000 2.300 89 M HA 0.579 5.059 4.480 0.000 0.000 0.348 89 M C -0.620 175.624 176.300 -0.093 0.000 1.151 89 M CA -0.735 54.494 55.300 -0.119 0.000 1.046 89 M CB 1.631 34.142 32.600 -0.149 0.000 1.647 89 M HN 0.556 nan 8.290 nan 0.000 0.451 90 E N 3.018 123.182 120.200 -0.060 0.000 2.287 90 E HA 0.276 4.626 4.350 0.000 0.000 0.274 90 E C -0.224 176.355 176.600 -0.036 0.000 0.896 90 E CA -0.386 55.995 56.400 -0.033 0.000 0.788 90 E CB 1.310 31.025 29.700 0.025 0.000 1.244 90 E HN 0.762 nan 8.360 nan 0.000 0.408 91 M N 2.292 121.856 119.600 -0.061 0.000 2.447 91 M HA 0.296 4.776 4.480 0.000 0.000 0.264 91 M C 0.550 176.813 176.300 -0.062 0.000 1.095 91 M CA 0.342 55.608 55.300 -0.058 0.000 1.125 91 M CB 0.201 32.759 32.600 -0.069 0.000 1.389 91 M HN 0.195 nan 8.290 nan 0.000 0.459 92 N N 3.128 121.778 118.700 -0.083 0.000 2.406 92 N HA 0.194 4.935 4.740 0.000 0.000 0.251 92 N C -1.909 173.533 175.510 -0.112 0.000 1.069 92 N CA -1.741 51.202 53.050 -0.177 0.000 0.947 92 N CB 1.198 39.398 38.487 -0.479 0.000 1.111 92 N HN 0.082 nan 8.380 nan 0.000 0.497 93 P HA -0.128 nan 4.420 nan 0.000 0.218 93 P C 0.357 177.644 177.300 -0.021 0.000 1.148 93 P CA 1.110 64.188 63.100 -0.037 0.000 0.822 93 P CB 0.593 32.275 31.700 -0.031 0.000 0.784 94 D N -0.985 119.379 120.400 -0.060 0.000 2.117 94 D HA -0.150 4.490 4.640 0.000 0.000 0.198 94 D C 2.129 178.508 176.300 0.132 0.000 0.982 94 D CA 1.138 55.141 54.000 0.005 0.000 0.828 94 D CB -0.828 39.959 40.800 -0.022 0.000 0.967 94 D HN 0.169 nan 8.370 nan 0.000 0.464 95 Y N 1.330 121.640 120.300 0.016 0.000 2.181 95 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 95 Y C 2.534 178.418 175.900 -0.028 0.000 1.146 95 Y CA 0.169 58.266 58.100 -0.004 0.000 1.164 95 Y CB -1.234 37.274 38.460 0.079 0.000 0.982 95 Y HN -0.092 nan 8.280 nan 0.000 0.515 96 A N 0.119 123.026 122.820 0.146 0.000 1.933 96 A HA -0.107 4.213 4.320 0.000 0.000 0.218 96 A C 2.541 180.150 177.584 0.041 0.000 1.175 96 A CA 1.895 53.973 52.037 0.069 0.000 0.628 96 A CB -1.032 17.991 19.000 0.038 0.000 0.814 96 A HN 0.374 nan 8.150 nan 0.000 0.444 97 A N 0.108 122.952 122.820 0.040 0.000 1.873 97 A HA -0.029 4.291 4.320 0.000 0.000 0.215 97 A C 2.010 179.599 177.584 0.009 0.000 1.186 97 A CA 1.509 53.559 52.037 0.022 0.000 0.616 97 A CB -0.471 18.541 19.000 0.020 0.000 0.823 97 A HN 0.402 nan 8.150 nan 0.000 0.442 98 I N 0.278 120.852 120.570 0.007 0.000 2.163 98 I HA -0.204 3.966 4.170 0.000 0.000 0.243 98 I C 2.529 178.618 176.117 -0.047 0.000 1.085 98 I CA 2.101 63.378 61.300 -0.039 0.000 1.347 98 I CB -2.047 35.901 38.000 -0.087 0.000 1.044 98 I HN 0.244 nan 8.210 nan 0.000 0.408 99 T N 0.406 114.939 114.554 -0.034 0.000 2.720 99 T HA -0.262 4.088 4.350 0.000 0.000 0.268 99 T C 1.865 176.561 174.700 -0.007 0.000 1.037 99 T CA 1.842 63.927 62.100 -0.025 0.000 1.144 99 T CB -0.240 68.626 68.868 -0.003 0.000 0.864 99 T HN 0.235 nan 8.240 nan 0.000 0.444 100 Q N 1.210 121.011 119.800 0.002 0.000 2.050 100 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 100 Q C 2.268 178.278 176.000 0.016 0.000 0.980 100 Q CA 1.745 57.553 55.803 0.010 0.000 0.840 100 Q CB -0.337 28.408 28.738 0.012 0.000 0.898 100 Q HN 0.599 nan 8.270 nan 0.000 0.424 101 Q N -1.012 118.794 119.800 0.011 0.000 2.124 101 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 101 Q C 1.993 178.018 176.000 0.041 0.000 0.977 101 Q CA 1.514 57.330 55.803 0.022 0.000 0.850 101 Q CB -0.174 28.561 28.738 -0.004 0.000 0.901 101 Q HN 0.357 nan 8.270 nan 0.000 0.429 102 M N 0.508 120.114 119.600 0.010 0.000 2.117 102 M HA -0.129 4.351 4.480 0.000 0.000 0.262 102 M C 1.698 178.038 176.300 0.067 0.000 1.065 102 M CA 1.565 56.877 55.300 0.021 0.000 1.114 102 M CB -0.110 32.478 32.600 -0.020 0.000 1.361 102 M HN 0.150 nan 8.290 nan 0.000 0.408 103 L N -0.429 120.816 121.223 0.038 0.000 2.056 103 L HA -0.235 4.105 4.340 0.000 0.000 0.207 103 L C 2.105 179.001 176.870 0.043 0.000 1.078 103 L CA 0.955 55.813 54.840 0.029 0.000 0.749 103 L CB -0.991 41.075 42.059 0.010 0.000 0.901 103 L HN 0.312 nan 8.230 nan 0.000 0.433 104 N N -0.013 118.721 118.700 0.055 0.000 2.084 104 N HA -0.226 4.514 4.740 0.000 0.000 0.190 104 N C 1.698 177.251 175.510 0.071 0.000 1.030 104 N CA 1.369 54.450 53.050 0.052 0.000 0.849 104 N CB -0.489 38.033 38.487 0.058 0.000 1.012 104 N HN 0.180 nan 8.380 nan 0.000 0.423 105 F N 1.442 121.376 119.950 -0.027 0.000 2.134 105 F HA -0.065 4.462 4.527 0.000 0.000 0.299 105 F C 2.147 177.930 175.800 -0.029 0.000 1.097 105 F CA 1.275 59.259 58.000 -0.028 0.000 1.264 105 F CB -0.295 38.687 39.000 -0.030 0.000 1.001 105 F HN 0.043 nan 8.300 nan 0.000 0.479 106 A N -0.276 122.616 122.820 0.120 0.000 2.067 106 A HA 0.204 4.524 4.320 0.000 0.000 0.219 106 A C 1.882 179.437 177.584 -0.048 0.000 1.158 106 A CA 1.086 53.139 52.037 0.028 0.000 0.661 106 A CB -1.448 17.578 19.000 0.044 0.000 0.801 106 A HN 1.011 nan 8.150 nan 0.000 0.452 107 G N -1.638 107.134 108.800 -0.048 0.000 2.149 107 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 107 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 107 G C 0.360 175.238 174.900 -0.037 0.000 1.018 107 G CA 0.398 45.464 45.100 -0.057 0.000 0.728 107 G HN 0.576 nan 8.290 nan 0.000 0.508 108 L N 0.597 121.806 121.223 -0.024 0.000 2.857 108 L HA 0.160 4.500 4.340 0.000 0.000 0.249 108 L C 2.581 179.442 176.870 -0.015 0.000 1.172 108 L CA 0.423 55.249 54.840 -0.023 0.000 0.980 108 L CB 0.285 42.328 42.059 -0.027 0.000 1.299 108 L HN 0.408 nan 8.230 nan 0.000 0.535 109 Q N 0.048 119.842 119.800 -0.010 0.000 2.248 109 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 109 Q C 0.666 176.664 176.000 -0.003 0.000 0.984 109 Q CA 1.772 57.573 55.803 -0.003 0.000 0.875 109 Q CB -0.342 28.397 28.738 0.001 0.000 0.910 109 Q HN 0.440 nan 8.270 nan 0.000 0.433 110 D N 0.817 121.213 120.400 -0.007 0.000 2.317 110 D HA 0.002 4.643 4.640 0.000 0.000 0.211 110 D C 1.327 177.625 176.300 -0.003 0.000 0.966 110 D CA 0.612 54.610 54.000 -0.004 0.000 0.876 110 D CB 0.212 41.008 40.800 -0.007 0.000 0.927 110 D HN 0.434 nan 8.370 nan 0.000 0.519 111 K N 0.026 120.421 120.400 -0.009 0.000 2.284 111 K HA 0.098 4.418 4.320 0.000 0.000 0.198 111 K C 0.447 177.040 176.600 -0.012 0.000 1.048 111 K CA 0.230 56.510 56.287 -0.011 0.000 0.987 111 K CB 1.213 33.703 32.500 -0.018 0.000 0.800 111 K HN -0.094 nan 8.250 nan 0.000 0.486 112 V N 1.637 121.543 119.914 -0.012 0.000 2.483 112 V HA 0.228 4.349 4.120 0.000 0.000 0.295 112 V C -0.234 175.853 176.094 -0.010 0.000 1.035 112 V CA -0.722 61.568 62.300 -0.017 0.000 0.896 112 V CB 1.736 33.547 31.823 -0.019 0.000 0.986 112 V HN -0.002 nan 8.190 nan 0.000 0.447 113 T N 5.683 120.223 114.554 -0.023 0.000 2.786 113 T HA 0.594 4.944 4.350 0.000 0.000 0.283 113 T C -0.224 174.445 174.700 -0.052 0.000 0.992 113 T CA -0.157 61.933 62.100 -0.016 0.000 0.954 113 T CB 0.819 69.686 68.868 -0.002 0.000 0.934 113 T HN 0.405 nan 8.240 nan 0.000 0.440 114 I N 4.169 124.724 120.570 -0.024 0.000 2.342 114 I HA 0.319 4.489 4.170 0.000 0.000 0.291 114 I C -0.152 175.943 176.117 -0.037 0.000 1.010 114 I CA -0.651 60.629 61.300 -0.033 0.000 1.308 114 I CB 0.808 38.804 38.000 -0.006 0.000 1.400 114 I HN 0.332 nan 8.210 nan 0.000 0.488 115 L N 6.816 127.991 121.223 -0.080 0.000 2.276 115 L HA 0.384 4.724 4.340 0.000 0.000 0.286 115 L C -0.173 176.677 176.870 -0.034 0.000 1.024 115 L CA -0.455 54.342 54.840 -0.071 0.000 0.826 115 L CB 0.518 42.472 42.059 -0.174 0.000 1.211 115 L HN 0.596 nan 8.230 nan 0.000 0.422 116 N N 3.669 122.370 118.700 0.002 0.000 2.406 116 N HA 0.514 5.254 4.740 0.000 0.000 0.251 116 N C 0.216 175.725 175.510 -0.001 0.000 1.069 116 N CA 0.061 53.111 53.050 -0.001 0.000 0.947 116 N CB 1.974 40.467 38.487 0.009 0.000 1.111 116 N HN 0.891 nan 8.380 nan 0.000 0.497 117 G N 0.072 108.862 108.800 -0.017 0.000 2.347 117 G HA2 0.341 4.301 3.960 0.000 0.000 0.303 117 G HA3 0.341 4.301 3.960 0.000 0.000 0.303 117 G C -1.540 173.344 174.900 -0.026 0.000 1.481 117 G CA -0.820 44.272 45.100 -0.013 0.000 0.914 117 G HN 0.570 nan 8.290 nan 0.000 0.638 118 A N 0.320 123.131 122.820 -0.016 0.000 2.440 118 A HA 0.609 4.929 4.320 0.000 0.000 0.251 118 A C 1.822 179.400 177.584 -0.011 0.000 1.089 118 A CA 0.914 52.942 52.037 -0.015 0.000 0.779 118 A CB 0.369 19.371 19.000 0.003 0.000 1.022 118 A HN 2.210 nan 8.150 nan 0.000 0.492 119 S N 1.939 117.633 115.700 -0.011 0.000 2.372 119 S HA -0.332 4.138 4.470 0.000 0.000 0.227 119 S C 1.792 176.392 174.600 -0.000 0.000 1.044 119 S CA 1.657 59.845 58.200 -0.021 0.000 1.050 119 S CB -0.631 62.563 63.200 -0.010 0.000 0.901 119 S HN 0.895 nan 8.310 nan 0.000 0.447 120 Q N 1.641 121.455 119.800 0.022 0.000 2.181 120 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 120 Q C 1.013 177.022 176.000 0.015 0.000 0.980 120 Q CA 1.860 57.676 55.803 0.021 0.000 0.862 120 Q CB -0.731 28.023 28.738 0.027 0.000 0.905 120 Q HN 0.558 nan 8.270 nan 0.000 0.429 121 D N 0.769 121.177 120.400 0.013 0.000 2.213 121 D HA 0.080 4.720 4.640 0.000 0.000 0.205 121 D C 2.238 178.549 176.300 0.017 0.000 0.961 121 D CA 0.575 54.584 54.000 0.015 0.000 0.853 121 D CB 0.111 40.920 40.800 0.015 0.000 0.967 121 D HN 0.258 nan 8.370 nan 0.000 0.496 122 L N 0.418 121.647 121.223 0.009 0.000 2.162 122 L HA 0.053 4.393 4.340 0.000 0.000 0.205 122 L C 2.497 179.372 176.870 0.010 0.000 1.086 122 L CA 0.267 55.115 54.840 0.014 0.000 0.778 122 L CB -0.143 41.908 42.059 -0.014 0.000 0.928 122 L HN -0.071 nan 8.230 nan 0.000 0.446 123 I N 0.981 121.546 120.570 -0.009 0.000 2.113 123 I HA -0.243 3.927 4.170 0.000 0.000 0.242 123 I C -0.249 175.873 176.117 0.009 0.000 1.064 123 I CA 1.684 62.977 61.300 -0.012 0.000 1.320 123 I CB -1.526 36.463 38.000 -0.018 0.000 1.028 123 I HN 0.250 nan 8.210 nan 0.000 0.406 124 P HA -0.158 nan 4.420 nan 0.000 0.228 124 P C 0.992 178.312 177.300 0.034 0.000 1.151 124 P CA 1.365 64.478 63.100 0.021 0.000 0.770 124 P CB -0.078 31.633 31.700 0.019 0.000 0.786 125 Q N -1.474 118.357 119.800 0.051 0.000 2.356 125 Q HA 0.090 4.430 4.340 0.000 0.000 0.205 125 Q C 1.749 177.827 176.000 0.129 0.000 0.901 125 Q CA -0.277 55.572 55.803 0.077 0.000 0.938 125 Q CB -0.191 28.602 28.738 0.091 0.000 1.081 125 Q HN 0.100 nan 8.270 nan 0.000 0.517 126 L N 1.546 122.839 121.223 0.117 0.000 2.013 126 L HA -0.231 4.109 4.340 0.000 0.000 0.212 126 L C 1.986 178.940 176.870 0.141 0.000 1.073 126 L CA 1.929 56.857 54.840 0.147 0.000 0.753 126 L CB -0.341 41.743 42.059 0.042 0.000 0.890 126 L HN 0.090 nan 8.230 nan 0.000 0.432 127 K N -0.935 119.511 120.400 0.077 0.000 2.057 127 K HA -0.212 4.108 4.320 0.000 0.000 0.206 127 K C 2.131 178.759 176.600 0.046 0.000 1.050 127 K CA 1.389 57.709 56.287 0.055 0.000 0.935 127 K CB -0.110 32.410 32.500 0.033 0.000 0.715 127 K HN 0.274 nan 8.250 nan 0.000 0.439 128 K N 1.685 122.106 120.400 0.036 0.000 1.973 128 K HA -0.136 4.184 4.320 0.000 0.000 0.210 128 K C 1.788 178.367 176.600 -0.035 0.000 1.045 128 K CA 1.464 57.753 56.287 0.004 0.000 0.937 128 K CB 0.075 32.575 32.500 0.001 0.000 0.721 128 K HN -0.055 nan 8.250 nan 0.000 0.438 129 K N -0.799 119.563 120.400 -0.063 0.000 2.296 129 K HA -0.087 4.233 4.320 0.000 0.000 0.200 129 K C 1.004 177.313 176.600 -0.485 0.000 1.048 129 K CA 0.949 57.072 56.287 -0.272 0.000 0.966 129 K CB 0.175 32.462 32.500 -0.355 0.000 0.754 129 K HN 0.295 nan 8.250 nan 0.000 0.466 130 Y N 0.110 120.406 120.300 -0.007 0.000 2.641 130 Y HA 0.089 4.639 4.550 0.000 0.000 0.248 130 Y C -0.307 175.589 175.900 -0.006 0.000 1.170 130 Y CA -0.818 57.277 58.100 -0.007 0.000 1.201 130 Y CB 0.506 38.960 38.460 -0.010 0.000 1.232 130 Y HN 0.037 nan 8.280 nan 0.000 0.537 131 D N 0.517 120.966 120.400 0.083 0.000 2.708 131 D HA -0.160 4.480 4.640 0.000 0.000 0.236 131 D C -1.061 175.277 176.300 0.064 0.000 1.146 131 D CA 0.369 54.401 54.000 0.054 0.000 0.662 131 D CB -0.876 39.944 40.800 0.034 0.000 1.059 131 D HN 0.024 nan 8.370 nan 0.000 0.428 132 V N 0.904 120.864 119.914 0.076 0.000 2.407 132 V HA 0.296 4.416 4.120 0.000 0.000 0.278 132 V C 1.111 177.226 176.094 0.035 0.000 1.037 132 V CA -0.097 62.235 62.300 0.053 0.000 0.900 132 V CB 1.726 33.579 31.823 0.049 0.000 0.983 132 V HN 0.221 nan 8.190 nan 0.000 0.459 133 D N 3.159 123.575 120.400 0.026 0.000 2.458 133 D HA 0.088 4.728 4.640 0.000 0.000 0.252 133 D C 0.779 177.089 176.300 0.017 0.000 1.221 133 D CA 1.217 55.229 54.000 0.022 0.000 0.985 133 D CB 0.465 41.278 40.800 0.021 0.000 1.050 133 D HN 0.683 nan 8.370 nan 0.000 0.411 134 T N -1.268 113.296 114.554 0.016 0.000 2.906 134 T HA 0.630 4.980 4.350 0.000 0.000 0.295 134 T C -0.172 174.532 174.700 0.008 0.000 1.061 134 T CA -0.917 61.190 62.100 0.011 0.000 1.000 134 T CB 1.301 70.181 68.868 0.021 0.000 1.103 134 T HN 0.068 nan 8.240 nan 0.000 0.486 135 L N 1.789 123.010 121.223 -0.002 0.000 2.357 135 L HA 0.411 4.751 4.340 0.000 0.000 0.273 135 L C 0.606 177.479 176.870 0.004 0.000 1.080 135 L CA -0.796 54.040 54.840 -0.006 0.000 0.803 135 L CB 0.819 42.864 42.059 -0.022 0.000 1.174 135 L HN 0.754 nan 8.230 nan 0.000 0.443 136 D N 1.426 121.828 120.400 0.003 0.000 2.277 136 D HA 0.145 4.786 4.640 0.000 0.000 0.209 136 D C 0.180 176.469 176.300 -0.017 0.000 0.970 136 D CA 1.033 55.037 54.000 0.007 0.000 0.874 136 D CB 0.814 41.625 40.800 0.020 0.000 0.982 136 D HN 0.355 nan 8.370 nan 0.000 0.504 137 M N 0.458 120.048 119.600 -0.018 0.000 2.465 137 M HA 0.337 4.817 4.480 0.000 0.000 0.284 137 M C -2.258 174.035 176.300 -0.011 0.000 1.212 137 M CA -0.556 54.728 55.300 -0.027 0.000 0.910 137 M CB 2.919 35.499 32.600 -0.033 0.000 1.725 137 M HN -0.392 nan 8.290 nan 0.000 0.477 138 V N 3.515 123.430 119.914 0.002 0.000 2.638 138 V HA 0.534 4.654 4.120 0.000 0.000 0.306 138 V C -1.495 174.628 176.094 0.048 0.000 1.052 138 V CA -0.633 61.663 62.300 -0.007 0.000 0.885 138 V CB 1.889 33.685 31.823 -0.045 0.000 0.999 138 V HN 0.711 nan 8.190 nan 0.000 0.424 139 F N 6.069 125.932 119.950 -0.145 0.000 2.388 139 F HA 0.756 5.283 4.527 0.000 0.000 0.358 139 F C -0.784 174.867 175.800 -0.250 0.000 1.122 139 F CA -1.240 56.668 58.000 -0.154 0.000 1.056 139 F CB 1.218 40.153 39.000 -0.109 0.000 1.155 139 F HN 0.315 nan 8.300 nan 0.000 0.461 140 L N 6.283 127.036 121.223 -0.783 0.000 2.264 140 L HA 0.383 4.723 4.340 0.000 0.000 0.289 140 L C -0.286 175.911 176.870 -1.123 0.000 1.044 140 L CA 0.026 54.255 54.840 -1.019 0.000 0.807 140 L CB 1.166 42.458 42.059 -1.279 0.000 1.192 140 L HN 0.578 nan 8.230 nan 0.000 0.425 141 D N 0.276 120.237 120.400 -0.731 0.000 3.120 141 D HA 0.074 4.714 4.640 0.000 0.000 0.331 141 D C -0.061 176.271 176.300 0.054 0.000 1.595 141 D CA -0.177 53.636 54.000 -0.313 0.000 0.771 141 D CB 0.185 40.635 40.800 -0.584 0.000 1.274 141 D HN 0.537 nan 8.370 nan 0.000 0.503 142 H N -1.903 117.147 119.070 -0.033 0.000 3.330 142 H HA 0.441 4.997 4.556 0.000 0.000 0.229 142 H C 0.133 175.630 175.328 0.282 0.000 1.635 142 H CA -1.083 54.933 56.048 -0.053 0.000 1.676 142 H CB -0.761 28.878 29.762 -0.205 0.000 1.440 142 H HN 0.005 nan 8.280 nan 0.000 0.967 143 W N 1.545 122.826 121.300 -0.032 0.000 2.295 143 W HA 0.029 4.689 4.660 0.000 0.000 0.335 143 W C 0.982 177.339 176.519 -0.270 0.000 1.351 143 W CA -0.986 56.280 57.345 -0.131 0.000 1.273 143 W CB 0.633 30.024 29.460 -0.115 0.000 1.214 143 W HN 0.386 nan 8.180 nan 0.000 0.563 144 K N 1.965 122.343 120.400 -0.037 0.000 2.211 144 K HA -0.200 4.120 4.320 0.000 0.000 0.204 144 K C 1.307 177.693 176.600 -0.357 0.000 1.047 144 K CA 1.616 57.638 56.287 -0.442 0.000 0.935 144 K CB -0.645 31.626 32.500 -0.383 0.000 0.728 144 K HN 0.601 nan 8.250 nan 0.000 0.452 145 D N 0.005 120.311 120.400 -0.156 0.000 2.363 145 D HA -0.116 4.524 4.640 0.000 0.000 0.220 145 D C 1.261 177.523 176.300 -0.064 0.000 0.994 145 D CA 0.402 54.345 54.000 -0.096 0.000 0.890 145 D CB 0.070 40.836 40.800 -0.057 0.000 0.906 145 D HN -0.033 nan 8.370 nan 0.000 0.530 146 R N -0.507 119.928 120.500 -0.108 0.000 2.280 146 R HA 0.049 4.389 4.340 0.000 0.000 0.195 146 R C 1.448 177.762 176.300 0.023 0.000 0.935 146 R CA -0.023 56.010 56.100 -0.111 0.000 1.033 146 R CB -0.676 29.414 30.300 -0.350 0.000 0.964 146 R HN 0.232 nan 8.270 nan 0.000 0.489 147 Y N 1.289 121.445 120.300 -0.239 0.000 2.081 147 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 147 Y C 2.379 178.237 175.900 -0.070 0.000 1.163 147 Y CA 0.723 58.675 58.100 -0.248 0.000 1.135 147 Y CB -0.782 37.324 38.460 -0.591 0.000 0.970 147 Y HN -0.024 nan 8.280 nan 0.000 0.498 148 L N 0.318 121.676 121.223 0.225 0.000 2.005 148 L HA -0.119 4.221 4.340 0.000 0.000 0.207 148 L C -0.370 176.526 176.870 0.043 0.000 1.072 148 L CA 1.584 56.531 54.840 0.179 0.000 0.744 148 L CB -1.647 40.465 42.059 0.089 0.000 0.895 148 L HN 0.154 nan 8.230 nan 0.000 0.433 149 P HA -0.178 nan 4.420 nan 0.000 0.216 149 P C 0.653 177.969 177.300 0.026 0.000 1.150 149 P CA 1.511 64.616 63.100 0.009 0.000 0.837 149 P CB -0.084 31.624 31.700 0.013 0.000 0.786 150 D N -0.856 119.577 120.400 0.055 0.000 2.183 150 D HA -0.072 4.568 4.640 0.000 0.000 0.203 150 D C 1.969 178.289 176.300 0.033 0.000 0.969 150 D CA 1.224 55.256 54.000 0.052 0.000 0.842 150 D CB -0.839 40.022 40.800 0.102 0.000 0.957 150 D HN 0.140 nan 8.370 nan 0.000 0.484 151 T N 0.963 115.553 114.554 0.059 0.000 2.777 151 T HA -0.046 4.305 4.350 0.000 0.000 0.266 151 T C 2.189 176.936 174.700 0.078 0.000 1.040 151 T CA 0.550 62.707 62.100 0.095 0.000 1.141 151 T CB -0.153 68.839 68.868 0.206 0.000 0.868 151 T HN 0.126 nan 8.240 nan 0.000 0.444 152 L N 0.263 121.507 121.223 0.035 0.000 2.093 152 L HA -0.016 4.325 4.340 0.000 0.000 0.208 152 L C 2.405 179.288 176.870 0.023 0.000 1.085 152 L CA 0.602 55.454 54.840 0.021 0.000 0.755 152 L CB -0.491 41.545 42.059 -0.037 0.000 0.904 152 L HN 0.209 nan 8.230 nan 0.000 0.435 153 L N -0.163 121.069 121.223 0.015 0.000 2.056 153 L HA -0.166 4.175 4.340 0.000 0.000 0.207 153 L C 2.300 179.171 176.870 0.001 0.000 1.078 153 L CA 1.651 56.497 54.840 0.010 0.000 0.749 153 L CB -0.409 41.657 42.059 0.011 0.000 0.901 153 L HN 0.098 nan 8.230 nan 0.000 0.433 154 L N -0.745 120.474 121.223 -0.006 0.000 2.046 154 L HA -0.220 4.120 4.340 0.000 0.000 0.208 154 L C 2.599 179.439 176.870 -0.051 0.000 1.077 154 L CA 1.622 56.444 54.840 -0.030 0.000 0.747 154 L CB -0.548 41.488 42.059 -0.038 0.000 0.896 154 L HN 0.413 nan 8.230 nan 0.000 0.432 155 E N 0.266 120.438 120.200 -0.047 0.000 2.072 155 E HA -0.246 4.104 4.350 0.000 0.000 0.191 155 E C 2.223 178.815 176.600 -0.014 0.000 0.985 155 E CA 0.888 57.244 56.400 -0.073 0.000 0.801 155 E CB 0.114 29.799 29.700 -0.025 0.000 0.750 155 E HN 0.222 nan 8.360 nan 0.000 0.452 156 K N 0.485 120.891 120.400 0.010 0.000 2.103 156 K HA -0.132 4.189 4.320 0.000 0.000 0.207 156 K C 1.857 178.465 176.600 0.012 0.000 1.048 156 K CA 1.324 57.623 56.287 0.020 0.000 0.930 156 K CB -0.274 32.240 32.500 0.022 0.000 0.716 156 K HN 0.272 nan 8.250 nan 0.000 0.444 157 C N 0.281 119.583 119.300 0.003 0.000 2.539 157 C HA 0.149 4.609 4.460 0.000 0.000 0.271 157 C C 1.277 176.268 174.990 0.002 0.000 1.412 157 C CA 0.384 59.405 59.018 0.004 0.000 1.729 157 C CB -1.215 26.526 27.740 0.002 0.000 1.739 157 C HN 0.722 nan 8.230 nan 0.000 0.570 158 G N 0.864 109.661 108.800 -0.005 0.000 2.198 158 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 158 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 158 G C 0.418 175.310 174.900 -0.013 0.000 1.042 158 G CA 0.248 45.347 45.100 -0.002 0.000 0.791 158 G HN 0.570 nan 8.290 nan 0.000 0.502 159 L N -1.005 120.197 121.223 -0.036 0.000 2.567 159 L HA 0.373 4.713 4.340 0.000 0.000 0.225 159 L C 1.267 178.101 176.870 -0.059 0.000 1.119 159 L CA 0.228 55.046 54.840 -0.037 0.000 0.871 159 L CB 0.076 42.113 42.059 -0.037 0.000 1.036 159 L HN 0.244 nan 8.230 nan 0.000 0.459 160 L N 0.922 122.074 121.223 -0.118 0.000 2.307 160 L HA 0.456 4.796 4.340 0.000 0.000 0.284 160 L C -0.057 176.807 176.870 -0.010 0.000 1.023 160 L CA -0.535 54.197 54.840 -0.180 0.000 0.810 160 L CB 1.400 43.085 42.059 -0.623 0.000 1.231 160 L HN 0.169 nan 8.230 nan 0.000 0.423 161 R N 1.466 122.029 120.500 0.105 0.000 2.902 161 R HA 0.497 4.837 4.340 0.000 0.000 0.258 161 R C -0.699 175.761 176.300 0.266 0.000 1.071 161 R CA -1.137 55.067 56.100 0.174 0.000 1.024 161 R CB 1.406 31.761 30.300 0.092 0.000 1.184 161 R HN 0.316 nan 8.270 nan 0.000 0.492 162 K N 0.381 120.874 120.400 0.156 0.000 2.436 162 K HA 0.111 4.431 4.320 0.000 0.000 0.282 162 K C 0.253 176.901 176.600 0.080 0.000 1.044 162 K CA 1.341 57.665 56.287 0.063 0.000 1.028 162 K CB 0.111 32.605 32.500 -0.010 0.000 0.919 162 K HN 0.903 nan 8.250 nan 0.000 0.474 163 G N 2.680 111.533 108.800 0.088 0.000 2.201 163 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 163 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 163 G C 0.095 175.034 174.900 0.067 0.000 0.994 163 G CA 0.014 45.162 45.100 0.081 0.000 0.644 163 G HN 0.639 nan 8.290 nan 0.000 0.508 164 T N 1.458 116.078 114.554 0.111 0.000 2.902 164 T HA 0.428 4.778 4.350 0.000 0.000 0.301 164 T C 0.482 175.215 174.700 0.056 0.000 1.012 164 T CA 0.269 62.411 62.100 0.069 0.000 1.151 164 T CB 2.066 70.984 68.868 0.082 0.000 0.946 164 T HN 0.468 nan 8.240 nan 0.000 0.542 165 V N 5.834 125.718 119.914 -0.049 0.000 2.370 165 V HA 0.349 4.469 4.120 0.000 0.000 0.279 165 V C 0.167 176.267 176.094 0.010 0.000 1.029 165 V CA -0.708 61.542 62.300 -0.084 0.000 0.870 165 V CB 0.893 32.502 31.823 -0.357 0.000 0.984 165 V HN 0.677 nan 8.190 nan 0.000 0.451 166 L N 5.905 127.189 121.223 0.101 0.000 2.295 166 L HA 0.590 4.930 4.340 0.000 0.000 0.285 166 L C -0.677 176.273 176.870 0.132 0.000 1.035 166 L CA -0.639 54.269 54.840 0.113 0.000 0.806 166 L CB 1.630 43.796 42.059 0.178 0.000 1.214 166 L HN 0.442 nan 8.230 nan 0.000 0.426 167 L N 3.545 124.844 121.223 0.125 0.000 2.343 167 L HA 0.722 5.062 4.340 0.000 0.000 0.278 167 L C -0.335 176.630 176.870 0.158 0.000 0.996 167 L CA -0.127 54.828 54.840 0.191 0.000 0.831 167 L CB 1.484 43.671 42.059 0.215 0.000 1.232 167 L HN 0.677 nan 8.230 nan 0.000 0.413 168 A N 3.358 126.268 122.820 0.150 0.000 2.330 168 A HA 0.653 4.974 4.320 0.000 0.000 0.327 168 A C -0.929 176.763 177.584 0.181 0.000 1.155 168 A CA -0.583 51.464 52.037 0.016 0.000 0.803 168 A CB 0.863 19.890 19.000 0.046 0.000 1.208 168 A HN 0.675 nan 8.150 nan 0.000 0.477 169 D N 0.591 121.061 120.400 0.118 0.000 2.277 169 D HA 0.361 5.001 4.640 0.000 0.000 0.250 169 D C 0.183 176.625 176.300 0.237 0.000 1.032 169 D CA 0.266 54.392 54.000 0.209 0.000 0.947 169 D CB 0.413 41.319 40.800 0.176 0.000 1.159 169 D HN 0.621 nan 8.370 nan 0.000 0.460 170 N N 0.106 118.917 118.700 0.184 0.000 2.747 170 N HA -0.217 4.523 4.740 0.000 0.000 0.249 170 N C 0.950 176.522 175.510 0.103 0.000 1.107 170 N CA 0.644 53.771 53.050 0.128 0.000 0.707 170 N CB -1.486 37.058 38.487 0.094 0.000 1.054 170 N HN 0.255 nan 8.380 nan 0.000 0.555 171 V N -3.224 116.795 119.914 0.175 0.000 3.141 171 V HA -0.053 4.067 4.120 0.000 0.000 0.265 171 V C 1.601 177.761 176.094 0.111 0.000 1.126 171 V CA 1.197 63.602 62.300 0.175 0.000 1.141 171 V CB -0.255 31.739 31.823 0.285 0.000 0.743 171 V HN 0.370 nan 8.190 nan 0.000 0.492 172 I N -0.162 120.471 120.570 0.106 0.000 3.136 172 I HA 0.297 4.467 4.170 0.000 0.000 0.262 172 I C 0.685 176.822 176.117 0.033 0.000 1.132 172 I CA 0.844 62.181 61.300 0.061 0.000 1.450 172 I CB 0.413 38.459 38.000 0.076 0.000 1.315 172 I HN 0.197 nan 8.210 nan 0.000 0.460 173 V N 2.627 122.568 119.914 0.043 0.000 2.525 173 V HA 0.279 4.399 4.120 0.000 0.000 0.299 173 V C -1.941 174.177 176.094 0.039 0.000 1.034 173 V CA -0.846 61.470 62.300 0.027 0.000 0.863 173 V CB 2.123 33.966 31.823 0.033 0.000 0.999 173 V HN -0.023 nan 8.190 nan 0.000 0.423 174 P HA 0.120 nan 4.420 nan 0.000 0.226 174 P C 0.679 177.953 177.300 -0.043 0.000 1.153 174 P CA 1.435 64.517 63.100 -0.030 0.000 0.777 174 P CB 0.126 31.794 31.700 -0.053 0.000 0.794 175 G N -0.983 107.792 108.800 -0.043 0.000 2.617 175 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 175 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 175 G C -0.418 174.417 174.900 -0.108 0.000 1.214 175 G CA -0.370 44.702 45.100 -0.046 0.000 0.796 175 G HN 0.158 nan 8.290 nan 0.000 0.654 176 T N -0.083 114.426 114.554 -0.075 0.000 3.428 176 T HA 0.633 4.983 4.350 0.000 0.000 0.301 176 T C -1.293 173.430 174.700 0.038 0.000 1.323 176 T CA -0.525 61.509 62.100 -0.110 0.000 1.647 176 T CB 1.928 70.639 68.868 -0.262 0.000 0.871 176 T HN 0.344 nan 8.240 nan 0.000 0.627 177 P HA -0.202 nan 4.420 nan 0.000 0.214 177 P C 1.597 178.929 177.300 0.053 0.000 1.169 177 P CA 1.760 64.874 63.100 0.023 0.000 0.908 177 P CB 0.125 31.824 31.700 -0.002 0.000 0.791 178 D N -0.840 119.596 120.400 0.060 0.000 2.117 178 D HA -0.216 4.424 4.640 0.000 0.000 0.197 178 D C 1.986 178.371 176.300 0.141 0.000 0.987 178 D CA 1.198 55.247 54.000 0.083 0.000 0.829 178 D CB -1.442 39.393 40.800 0.059 0.000 0.961 178 D HN 0.205 nan 8.370 nan 0.000 0.460 179 F N 0.917 120.884 119.950 0.030 0.000 2.075 179 F HA -0.084 4.443 4.527 0.000 0.000 0.297 179 F C 2.224 178.075 175.800 0.085 0.000 1.113 179 F CA 0.838 58.879 58.000 0.069 0.000 1.218 179 F CB -0.484 38.580 39.000 0.107 0.000 0.984 179 F HN -0.039 nan 8.300 nan 0.000 0.472 180 L N 0.970 122.222 121.223 0.049 0.000 2.012 180 L HA -0.138 4.202 4.340 0.000 0.000 0.210 180 L C 2.564 179.358 176.870 -0.126 0.000 1.073 180 L CA 2.155 56.947 54.840 -0.080 0.000 0.748 180 L CB -1.474 40.624 42.059 0.066 0.000 0.891 180 L HN 0.268 nan 8.230 nan 0.000 0.431 181 A N -1.818 120.978 122.820 -0.040 0.000 1.902 181 A HA -0.293 4.027 4.320 0.000 0.000 0.217 181 A C 2.297 179.859 177.584 -0.037 0.000 1.181 181 A CA 1.838 53.859 52.037 -0.028 0.000 0.623 181 A CB -1.140 17.869 19.000 0.015 0.000 0.818 181 A HN 0.584 nan 8.150 nan 0.000 0.443 182 Y N 1.097 121.311 120.300 -0.143 0.000 2.114 182 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 182 Y C 2.591 178.379 175.900 -0.187 0.000 1.143 182 Y CA 2.664 60.686 58.100 -0.129 0.000 1.135 182 Y CB -0.378 38.019 38.460 -0.104 0.000 0.980 182 Y HN 0.202 nan 8.280 nan 0.000 0.499 183 V N -0.788 118.928 119.914 -0.330 0.000 2.343 183 V HA -0.247 3.873 4.120 0.000 0.000 0.247 183 V C 2.193 178.155 176.094 -0.221 0.000 1.051 183 V CA 2.151 64.165 62.300 -0.477 0.000 1.036 183 V CB -0.901 30.400 31.823 -0.870 0.000 0.654 183 V HN 0.331 nan 8.190 nan 0.000 0.451 184 R N 1.153 121.537 120.500 -0.194 0.000 2.148 184 R HA 0.037 4.377 4.340 0.000 0.000 0.227 184 R C 2.305 178.554 176.300 -0.086 0.000 1.103 184 R CA 1.294 57.332 56.100 -0.102 0.000 0.983 184 R CB -0.602 29.645 30.300 -0.089 0.000 0.874 184 R HN 0.656 nan 8.270 nan 0.000 0.451 185 G N -0.418 108.306 108.800 -0.127 0.000 2.939 185 G HA2 -0.056 3.904 3.960 0.000 0.000 0.210 185 G HA3 -0.056 3.904 3.960 0.000 0.000 0.210 185 G C 0.178 174.990 174.900 -0.146 0.000 1.160 185 G CA -0.223 44.806 45.100 -0.120 0.000 0.770 185 G HN 0.133 nan 8.290 nan 0.000 0.543 186 S N -0.192 115.408 115.700 -0.166 0.000 2.525 186 S HA 0.401 4.871 4.470 0.000 0.000 0.278 186 S C 1.518 176.096 174.600 -0.037 0.000 1.234 186 S CA -0.315 57.804 58.200 -0.135 0.000 1.058 186 S CB 1.428 64.535 63.200 -0.155 0.000 0.983 186 S HN 0.101 nan 8.310 nan 0.000 0.495 187 S N 3.226 118.883 115.700 -0.072 0.000 2.481 187 S HA -0.034 4.436 4.470 0.000 0.000 0.231 187 S C 1.599 176.117 174.600 -0.136 0.000 0.996 187 S CA 0.602 58.755 58.200 -0.079 0.000 0.942 187 S CB -0.063 63.088 63.200 -0.081 0.000 0.768 187 S HN 0.695 nan 8.310 nan 0.000 0.520 188 S N 0.705 116.287 115.700 -0.196 0.000 2.603 188 S HA 0.272 4.742 4.470 0.000 0.000 0.220 188 S C -0.113 174.083 174.600 -0.673 0.000 0.967 188 S CA 0.330 58.241 58.200 -0.481 0.000 0.920 188 S CB -0.058 62.829 63.200 -0.522 0.000 0.773 188 S HN 0.380 nan 8.310 nan 0.000 0.529 189 F N 1.229 121.151 119.950 -0.046 0.000 2.565 189 F HA 0.480 5.007 4.527 0.000 0.000 0.313 189 F C -0.109 175.683 175.800 -0.012 0.000 1.091 189 F CA -1.061 56.943 58.000 0.007 0.000 0.915 189 F CB 1.395 40.415 39.000 0.033 0.000 1.208 189 F HN -0.235 nan 8.300 nan 0.000 0.453 190 E N 2.107 122.430 120.200 0.205 0.000 2.129 190 E HA 0.415 4.765 4.350 0.000 0.000 0.268 190 E C -1.225 175.465 176.600 0.150 0.000 0.900 190 E CA -0.263 56.212 56.400 0.126 0.000 0.755 190 E CB 1.713 31.465 29.700 0.086 0.000 1.117 190 E HN 0.535 nan 8.360 nan 0.000 0.410 191 C N 2.061 121.427 119.300 0.109 0.000 2.391 191 C HA 0.760 5.220 4.460 0.000 0.000 0.339 191 C C 0.393 175.432 174.990 0.082 0.000 1.205 191 C CA -0.492 58.587 59.018 0.103 0.000 1.937 191 C CB 1.359 29.134 27.740 0.059 0.000 2.341 191 C HN 0.588 nan 8.230 nan 0.000 0.516 192 T N 0.410 115.024 114.554 0.100 0.000 2.916 192 T HA 0.377 4.727 4.350 0.000 0.000 0.298 192 T C -1.281 173.412 174.700 -0.013 0.000 1.031 192 T CA -0.284 61.815 62.100 -0.002 0.000 0.993 192 T CB 1.085 69.934 68.868 -0.032 0.000 1.045 192 T HN 0.779 nan 8.240 nan 0.000 0.454 193 H N 1.420 120.357 119.070 -0.222 0.000 2.457 193 H HA 0.566 5.122 4.556 0.000 0.000 0.335 193 H C -1.619 173.503 175.328 -0.343 0.000 1.115 193 H CA -0.637 55.327 56.048 -0.140 0.000 1.219 193 H CB 0.578 30.308 29.762 -0.053 0.000 1.471 193 H HN 0.574 nan 8.280 nan 0.000 0.491 194 Y N 2.746 122.732 120.300 -0.522 0.000 2.388 194 Y HA 0.256 4.807 4.550 0.000 0.000 0.328 194 Y C 0.327 175.937 175.900 -0.483 0.000 0.963 194 Y CA -0.650 57.249 58.100 -0.336 0.000 1.240 194 Y CB 1.529 39.901 38.460 -0.147 0.000 1.118 194 Y HN 0.542 nan 8.280 nan 0.000 0.484 195 S N 2.227 117.798 115.700 -0.214 0.000 2.548 195 S HA 0.555 5.026 4.470 0.000 0.000 0.277 195 S C 0.156 174.681 174.600 -0.125 0.000 1.315 195 S CA 0.144 58.260 58.200 -0.140 0.000 1.050 195 S CB 0.729 63.904 63.200 -0.042 0.000 0.918 195 S HN 0.761 nan 8.310 nan 0.000 0.497 196 S N 2.534 118.110 115.700 -0.207 0.000 3.576 196 S HA 0.706 5.176 4.470 0.000 0.000 0.321 196 S C -2.146 172.127 174.600 -0.545 0.000 1.174 196 S CA -0.492 57.577 58.200 -0.219 0.000 1.102 196 S CB 0.074 63.270 63.200 -0.008 0.000 1.467 196 S HN 0.674 nan 8.310 nan 0.000 0.701 197 Y N 0.510 120.832 120.300 0.037 0.000 2.524 197 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 197 Y C -0.514 175.400 175.900 0.023 0.000 1.005 197 Y CA -0.838 57.282 58.100 0.033 0.000 1.025 197 Y CB 1.187 39.661 38.460 0.024 0.000 1.275 197 Y HN 0.564 nan 8.280 nan 0.000 0.460 198 L N 4.092 125.426 121.223 0.184 0.000 2.485 198 L HA 0.108 4.448 4.340 0.000 0.000 0.275 198 L C 0.442 177.367 176.870 0.091 0.000 1.207 198 L CA -0.292 54.630 54.840 0.137 0.000 0.855 198 L CB 0.313 42.462 42.059 0.149 0.000 1.114 198 L HN 0.656 nan 8.230 nan 0.000 0.485 199 E N 4.677 124.870 120.200 -0.011 0.000 2.480 199 E HA -0.120 4.230 4.350 0.000 0.000 0.258 199 E C -0.792 175.662 176.600 -0.244 0.000 0.984 199 E CA -0.150 56.009 56.400 -0.402 0.000 0.930 199 E CB -0.233 29.035 29.700 -0.721 0.000 0.936 199 E HN 0.611 nan 8.360 nan 0.000 0.466 200 Y N 0.427 120.813 120.300 0.143 0.000 3.790 200 Y HA -0.278 4.272 4.550 0.000 0.000 0.226 200 Y C 0.369 176.377 175.900 0.180 0.000 1.257 200 Y CA 1.159 59.356 58.100 0.163 0.000 1.765 200 Y CB -2.634 35.954 38.460 0.213 0.000 1.552 200 Y HN 0.803 nan 8.280 nan 0.000 0.650 201 M N -3.886 115.814 119.600 0.165 0.000 3.166 201 M HA 0.425 4.905 4.480 0.000 0.000 0.261 201 M C 0.005 176.362 176.300 0.094 0.000 0.905 201 M CA -1.067 54.304 55.300 0.119 0.000 0.795 201 M CB 1.246 33.920 32.600 0.124 0.000 1.589 201 M HN -0.184 nan 8.290 nan 0.000 0.570 202 K N 0.878 121.320 120.400 0.070 0.000 2.522 202 K HA 0.363 4.683 4.320 0.000 0.000 0.194 202 K C -0.963 175.763 176.600 0.211 0.000 1.026 202 K CA 0.301 56.645 56.287 0.094 0.000 1.119 202 K CB -0.374 32.144 32.500 0.029 0.000 0.856 202 K HN 0.483 nan 8.250 nan 0.000 0.513 203 V N 1.711 121.733 119.914 0.181 0.000 2.530 203 V HA 0.103 4.223 4.120 0.000 0.000 0.282 203 V C 0.079 176.281 176.094 0.180 0.000 1.048 203 V CA -0.773 61.613 62.300 0.143 0.000 0.997 203 V CB 1.397 33.269 31.823 0.083 0.000 0.987 203 V HN -0.024 nan 8.190 nan 0.000 0.477 204 V N 5.049 125.021 119.914 0.098 0.000 2.555 204 V HA 0.272 4.392 4.120 0.000 0.000 0.286 204 V C 0.083 176.162 176.094 -0.026 0.000 1.044 204 V CA 0.305 62.568 62.300 -0.061 0.000 1.026 204 V CB 1.325 33.092 31.823 -0.093 0.000 0.981 204 V HN 1.040 nan 8.190 nan 0.000 0.480 205 D N 2.091 122.457 120.400 -0.056 0.000 2.652 205 D HA 0.820 5.460 4.640 0.000 0.000 0.285 205 D C -0.264 176.052 176.300 0.027 0.000 1.173 205 D CA 0.177 54.194 54.000 0.029 0.000 0.981 205 D CB 2.374 43.214 40.800 0.067 0.000 1.440 205 D HN 0.787 nan 8.370 nan 0.000 0.485 206 G N -0.315 108.548 108.800 0.105 0.000 2.646 206 G HA2 0.549 4.510 3.960 0.000 0.000 0.291 206 G HA3 0.549 4.510 3.960 0.000 0.000 0.291 206 G C -1.680 173.294 174.900 0.123 0.000 1.445 206 G CA -0.638 44.494 45.100 0.053 0.000 0.814 206 G HN 0.434 nan 8.290 nan 0.000 0.495 207 L N -0.017 121.241 121.223 0.057 0.000 2.334 207 L HA 0.730 5.070 4.340 0.000 0.000 0.272 207 L C -0.296 176.722 176.870 0.246 0.000 1.020 207 L CA -0.908 54.039 54.840 0.178 0.000 0.812 207 L CB 2.138 44.286 42.059 0.149 0.000 1.264 207 L HN 0.569 nan 8.230 nan 0.000 0.439 208 E N 2.257 122.656 120.200 0.331 0.000 2.199 208 E HA 0.275 4.625 4.350 0.000 0.000 0.265 208 E C -1.184 175.618 176.600 0.337 0.000 0.882 208 E CA -0.644 55.980 56.400 0.374 0.000 0.759 208 E CB 1.531 31.472 29.700 0.401 0.000 1.148 208 E HN 0.311 nan 8.360 nan 0.000 0.412 209 K N 2.873 123.483 120.400 0.349 0.000 2.240 209 K HA 0.732 5.052 4.320 0.000 0.000 0.271 209 K C -1.496 175.243 176.600 0.231 0.000 1.018 209 K CA -0.671 55.791 56.287 0.292 0.000 0.874 209 K CB 1.099 33.828 32.500 0.381 0.000 1.098 209 K HN 0.490 nan 8.250 nan 0.000 0.458 210 A N 6.338 129.282 122.820 0.208 0.000 2.340 210 A HA 0.456 4.777 4.320 0.000 0.000 0.297 210 A C -0.697 177.073 177.584 0.310 0.000 1.195 210 A CA -0.805 51.362 52.037 0.216 0.000 0.769 210 A CB 0.343 19.385 19.000 0.071 0.000 1.163 210 A HN 0.775 nan 8.150 nan 0.000 0.472 211 I N 2.728 123.475 120.570 0.295 0.000 2.315 211 I HA 0.146 4.316 4.170 0.000 0.000 0.291 211 I C -0.376 175.918 176.117 0.295 0.000 1.006 211 I CA -0.647 60.799 61.300 0.243 0.000 1.265 211 I CB 0.895 38.976 38.000 0.136 0.000 1.387 211 I HN 0.706 nan 8.210 nan 0.000 0.475 212 Y N 6.460 126.834 120.300 0.124 0.000 2.544 212 Y HA -0.007 4.543 4.550 0.000 0.000 0.330 212 Y C 1.148 176.975 175.900 -0.122 0.000 1.136 212 Y CA 0.238 58.267 58.100 -0.119 0.000 1.417 212 Y CB 0.627 39.044 38.460 -0.072 0.000 1.229 212 Y HN 0.532 nan 8.280 nan 0.000 0.532 213 Q N 4.369 123.787 119.800 -0.637 0.000 2.319 213 Q HA 0.294 4.634 4.340 0.000 0.000 0.209 213 Q C 0.842 176.470 176.000 -0.621 0.000 0.884 213 Q CA 0.657 56.185 55.803 -0.457 0.000 0.938 213 Q CB 0.520 29.066 28.738 -0.320 0.000 1.098 213 Q HN 1.010 nan 8.270 nan 0.000 0.517 214 G N 2.121 110.122 108.800 -1.331 0.000 2.525 214 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 214 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 214 G C -2.882 171.580 174.900 -0.729 0.000 1.290 214 G CA -0.716 43.820 45.100 -0.941 0.000 0.915 214 G HN -0.015 nan 8.290 nan 0.000 0.548 215 P HA 0.401 nan 4.420 nan 0.000 0.277 215 P C 0.571 177.779 177.300 -0.153 0.000 1.276 215 P CA 0.009 63.025 63.100 -0.140 0.000 0.788 215 P CB 0.510 32.205 31.700 -0.008 0.000 1.114 216 S N 0.000 115.644 115.700 -0.093 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 216 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517