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 3dww_1_A DATA FIRST_RESID 11 DATA SEQUENCE PALPAFLLCS TLLVIKMYVV AIITGQVRLR KKAFANPEDA LRHGGPQYCR DATA SEQUENCE SDPDVERCLR AHRNDMETIY PFLFLGFVYS FLGPNPFVAW MHFLVFLVGR DATA SEQUENCE VAHTVAYLGK LRAPIRSVTY TLAQLPCASM ALQILWEAAR HL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.331 177.300 0.052 0.000 1.155 11 P CA 0.000 63.144 63.100 0.073 0.000 0.800 11 P CB 0.000 31.727 31.700 0.044 0.000 0.726 12 A N 0.765 123.623 122.820 0.063 0.000 1.839 12 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 12 A C 1.938 179.672 177.584 0.250 0.000 1.274 12 A CA 1.731 53.850 52.037 0.136 0.000 0.608 12 A CB -1.249 17.811 19.000 0.100 0.000 0.920 12 A HN 0.083 nan 8.150 nan 0.000 0.465 13 L N 0.364 121.700 121.223 0.189 0.000 2.113 13 L HA -0.227 4.113 4.340 -0.000 0.000 0.221 13 L C -0.371 176.590 176.870 0.152 0.000 1.084 13 L CA 2.128 57.075 54.840 0.178 0.000 0.787 13 L CB -1.770 40.326 42.059 0.062 0.000 0.893 13 L HN 0.394 nan 8.230 nan 0.000 0.440 14 P HA -0.145 nan 4.420 nan 0.000 0.215 14 P C 1.462 178.534 177.300 -0.381 0.000 1.157 14 P CA 1.902 64.981 63.100 -0.035 0.000 0.859 14 P CB -0.082 31.679 31.700 0.102 0.000 0.786 15 A N -1.177 121.212 122.820 -0.719 0.000 2.148 15 A HA -0.183 4.136 4.320 -0.000 0.000 0.222 15 A C 1.796 178.532 177.584 -1.413 0.000 1.161 15 A CA 1.479 52.581 52.037 -1.558 0.000 0.662 15 A CB -1.801 16.384 19.000 -1.358 0.000 0.799 15 A HN 0.171 nan 8.150 nan 0.000 0.466 16 F N -0.940 118.655 119.950 -0.591 0.000 2.530 16 F HA 0.166 4.693 4.527 -0.000 0.000 0.292 16 F C 1.911 177.500 175.800 -0.351 0.000 1.109 16 F CA 0.202 57.921 58.000 -0.468 0.000 1.450 16 F CB -0.277 38.498 39.000 -0.375 0.000 1.114 16 F HN 0.065 nan 8.300 nan 0.000 0.560 17 L N 0.257 121.395 121.223 -0.141 0.000 1.971 17 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 17 L C 2.216 179.020 176.870 -0.110 0.000 1.072 17 L CA 1.564 56.363 54.840 -0.068 0.000 0.758 17 L CB -1.078 40.955 42.059 -0.043 0.000 0.889 17 L HN 0.187 nan 8.230 nan 0.000 0.433 18 L N -0.968 120.107 121.223 -0.247 0.000 2.456 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.224 18 L C 2.559 179.331 176.870 -0.162 0.000 1.148 18 L CA 0.374 55.099 54.840 -0.191 0.000 0.825 18 L CB -0.921 41.013 42.059 -0.209 0.000 0.937 18 L HN 0.466 nan 8.230 nan 0.000 0.450 19 C N -0.362 118.805 119.300 -0.222 0.000 2.432 19 C HA -0.108 4.352 4.460 -0.000 0.000 0.280 19 C C 3.123 178.214 174.990 0.169 0.000 1.353 19 C CA 0.806 59.855 59.018 0.051 0.000 1.766 19 C CB -0.975 26.807 27.740 0.071 0.000 1.924 19 C HN 0.713 nan 8.230 nan 0.000 0.509 20 S N 2.273 118.044 115.700 0.120 0.000 2.343 20 S HA -0.174 4.295 4.470 -0.000 0.000 0.212 20 S C 1.743 176.404 174.600 0.101 0.000 1.033 20 S CA 2.140 60.421 58.200 0.135 0.000 1.004 20 S CB -1.477 61.789 63.200 0.110 0.000 0.977 20 S HN 0.579 nan 8.310 nan 0.000 0.427 21 T N 3.587 118.179 114.554 0.063 0.000 2.649 21 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 21 T C 1.876 176.615 174.700 0.065 0.000 1.036 21 T CA 1.953 64.086 62.100 0.055 0.000 1.157 21 T CB -0.873 68.016 68.868 0.036 0.000 0.861 21 T HN 0.337 nan 8.240 nan 0.000 0.445 22 L N -0.181 121.084 121.223 0.069 0.000 2.131 22 L HA 0.164 4.504 4.340 -0.000 0.000 0.206 22 L C 2.379 179.305 176.870 0.094 0.000 1.087 22 L CA 0.831 55.717 54.840 0.076 0.000 0.767 22 L CB -0.442 41.664 42.059 0.079 0.000 0.917 22 L HN 0.206 nan 8.230 nan 0.000 0.441 23 L N -1.399 119.902 121.223 0.129 0.000 2.509 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.222 23 L C 2.231 179.180 176.870 0.132 0.000 1.123 23 L CA -0.173 54.752 54.840 0.142 0.000 0.856 23 L CB -0.107 42.084 42.059 0.219 0.000 0.985 23 L HN -0.011 nan 8.230 nan 0.000 0.456 24 V N 0.487 120.477 119.914 0.126 0.000 2.223 24 V HA -0.296 3.824 4.120 -0.000 0.000 0.244 24 V C 2.362 178.523 176.094 0.111 0.000 1.045 24 V CA 1.982 64.359 62.300 0.129 0.000 1.000 24 V CB -0.256 31.631 31.823 0.107 0.000 0.635 24 V HN 0.242 nan 8.190 nan 0.000 0.445 25 I N -0.104 120.516 120.570 0.082 0.000 2.094 25 I HA -0.419 3.751 4.170 -0.000 0.000 0.236 25 I C 2.613 178.756 176.117 0.043 0.000 1.016 25 I CA 2.373 63.707 61.300 0.057 0.000 1.294 25 I CB -0.662 37.367 38.000 0.048 0.000 1.006 25 I HN 0.294 nan 8.210 nan 0.000 0.397 26 K N 0.527 120.955 120.400 0.047 0.000 2.015 26 K HA -0.233 4.087 4.320 -0.000 0.000 0.220 26 K C 1.952 178.559 176.600 0.011 0.000 1.055 26 K CA 2.099 58.404 56.287 0.031 0.000 0.951 26 K CB -0.331 32.197 32.500 0.046 0.000 0.725 26 K HN 0.193 nan 8.250 nan 0.000 0.449 27 M N -1.708 117.916 119.600 0.040 0.000 2.102 27 M HA -0.054 4.426 4.480 -0.000 0.000 0.240 27 M C 2.045 178.344 176.300 -0.001 0.000 1.170 27 M CA 1.330 56.641 55.300 0.018 0.000 1.121 27 M CB -0.754 31.893 32.600 0.078 0.000 1.180 27 M HN 0.159 nan 8.290 nan 0.000 0.436 28 Y N 0.277 120.585 120.300 0.013 0.000 2.616 28 Y HA -0.084 4.465 4.550 -0.000 0.000 0.296 28 Y C 2.094 177.994 175.900 -0.001 0.000 1.154 28 Y CA 0.454 58.561 58.100 0.011 0.000 1.325 28 Y CB 0.111 38.590 38.460 0.030 0.000 1.007 28 Y HN 0.024 nan 8.280 nan 0.000 0.542 29 V N -1.675 118.297 119.914 0.096 0.000 2.878 29 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 29 V C 1.798 177.873 176.094 -0.031 0.000 1.075 29 V CA 1.089 63.418 62.300 0.048 0.000 1.096 29 V CB 0.127 31.980 31.823 0.049 0.000 0.724 29 V HN 0.175 nan 8.190 nan 0.000 0.467 30 V N 0.269 120.139 119.914 -0.074 0.000 2.970 30 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 30 V C 2.497 178.444 176.094 -0.246 0.000 1.100 30 V CA 1.442 63.661 62.300 -0.134 0.000 1.122 30 V CB -0.643 31.104 31.823 -0.127 0.000 0.721 30 V HN 0.541 nan 8.190 nan 0.000 0.483 31 A N 0.383 123.010 122.820 -0.322 0.000 1.872 31 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 31 A C 2.107 179.532 177.584 -0.265 0.000 1.187 31 A CA 1.491 53.238 52.037 -0.482 0.000 0.614 31 A CB -0.363 18.003 19.000 -1.057 0.000 0.826 31 A HN 0.479 nan 8.150 nan 0.000 0.442 32 I N -0.444 120.050 120.570 -0.127 0.000 2.500 32 I HA -0.154 4.016 4.170 -0.000 0.000 0.252 32 I C 2.170 178.268 176.117 -0.031 0.000 1.142 32 I CA 0.714 62.007 61.300 -0.012 0.000 1.451 32 I CB -0.209 37.841 38.000 0.083 0.000 1.093 32 I HN 0.297 nan 8.210 nan 0.000 0.430 33 I N 0.460 121.000 120.570 -0.050 0.000 2.130 33 I HA -0.264 3.906 4.170 -0.000 0.000 0.234 33 I C 2.786 178.866 176.117 -0.062 0.000 1.067 33 I CA 1.854 63.127 61.300 -0.046 0.000 1.339 33 I CB -0.912 37.064 38.000 -0.040 0.000 1.073 33 I HN 0.326 nan 8.210 nan 0.000 0.405 34 T N 0.081 114.580 114.554 -0.091 0.000 2.464 34 T HA -0.313 4.037 4.350 -0.000 0.000 0.245 34 T C 1.948 176.605 174.700 -0.071 0.000 1.298 34 T CA 1.832 63.877 62.100 -0.092 0.000 1.152 34 T CB -1.820 66.962 68.868 -0.144 0.000 0.854 34 T HN 0.492 nan 8.240 nan 0.000 0.428 35 G N 1.001 109.761 108.800 -0.067 0.000 2.418 35 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 35 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 35 G C 1.769 176.637 174.900 -0.053 0.000 1.158 35 G CA 0.776 45.845 45.100 -0.051 0.000 0.771 35 G HN 0.579 nan 8.290 nan 0.000 0.545 36 Q N 0.154 119.930 119.800 -0.039 0.000 2.084 36 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 36 Q C 2.947 178.925 176.000 -0.037 0.000 0.978 36 Q CA 1.199 56.984 55.803 -0.030 0.000 0.844 36 Q CB -0.648 28.081 28.738 -0.015 0.000 0.898 36 Q HN 0.419 nan 8.270 nan 0.000 0.426 37 V N 1.113 121.002 119.914 -0.041 0.000 2.490 37 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 37 V C 2.467 178.529 176.094 -0.052 0.000 1.061 37 V CA 1.778 64.054 62.300 -0.039 0.000 1.064 37 V CB -0.595 31.206 31.823 -0.036 0.000 0.670 37 V HN 0.300 nan 8.190 nan 0.000 0.461 38 R N -0.133 120.324 120.500 -0.072 0.000 2.066 38 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 38 R C 2.220 178.443 176.300 -0.128 0.000 1.131 38 R CA 1.449 57.483 56.100 -0.110 0.000 0.955 38 R CB -0.271 29.944 30.300 -0.142 0.000 0.851 38 R HN 0.410 nan 8.270 nan 0.000 0.432 39 L N 0.391 121.548 121.223 -0.110 0.000 2.456 39 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 39 L C 2.503 179.335 176.870 -0.064 0.000 1.148 39 L CA 0.926 55.706 54.840 -0.101 0.000 0.825 39 L CB -0.136 41.877 42.059 -0.076 0.000 0.937 39 L HN 0.154 nan 8.230 nan 0.000 0.450 40 R N -0.155 120.315 120.500 -0.051 0.000 2.128 40 R HA 0.005 4.345 4.340 -0.000 0.000 0.211 40 R C 1.908 178.192 176.300 -0.027 0.000 1.067 40 R CA 0.841 56.922 56.100 -0.031 0.000 1.010 40 R CB 0.162 30.448 30.300 -0.023 0.000 0.922 40 R HN 0.094 nan 8.270 nan 0.000 0.457 41 K N 0.336 120.714 120.400 -0.036 0.000 2.487 41 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 41 K C -0.065 176.529 176.600 -0.011 0.000 1.027 41 K CA -0.005 56.268 56.287 -0.023 0.000 1.054 41 K CB 0.318 32.802 32.500 -0.027 0.000 0.824 41 K HN -0.167 nan 8.250 nan 0.000 0.510 42 K N 1.653 122.036 120.400 -0.028 0.000 2.325 42 K HA -0.154 4.166 4.320 -0.000 0.000 0.258 42 K C 0.516 177.172 176.600 0.093 0.000 1.250 42 K CA 0.001 56.290 56.287 0.003 0.000 1.260 42 K CB -0.057 32.432 32.500 -0.017 0.000 0.785 42 K HN 0.187 nan 8.250 nan 0.000 0.501 43 A N 5.053 127.983 122.820 0.182 0.000 2.251 43 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 43 A C 0.070 177.799 177.584 0.242 0.000 1.187 43 A CA -0.080 52.057 52.037 0.167 0.000 0.823 43 A CB -0.208 18.856 19.000 0.107 0.000 0.846 43 A HN 0.484 nan 8.150 nan 0.000 0.486 44 F N -1.080 118.853 119.950 -0.027 0.000 2.435 44 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 44 F C 1.528 177.316 175.800 -0.019 0.000 1.220 44 F CA -0.096 57.889 58.000 -0.025 0.000 1.241 44 F CB 0.353 39.335 39.000 -0.030 0.000 1.234 44 F HN 0.353 nan 8.300 nan 0.000 0.569 45 A N 0.838 123.729 122.820 0.118 0.000 2.945 45 A HA -0.309 4.011 4.320 -0.000 0.000 0.251 45 A C 0.375 177.950 177.584 -0.015 0.000 1.355 45 A CA 0.591 52.650 52.037 0.037 0.000 0.905 45 A CB -2.937 16.093 19.000 0.049 0.000 1.104 45 A HN 0.858 nan 8.150 nan 0.000 0.733 46 N N 0.736 119.383 118.700 -0.089 0.000 2.237 46 N HA 0.310 5.050 4.740 -0.000 0.000 0.245 46 N C -2.057 173.411 175.510 -0.070 0.000 1.239 46 N CA 0.128 53.105 53.050 -0.121 0.000 0.842 46 N CB 0.122 38.453 38.487 -0.259 0.000 1.089 46 N HN 0.235 nan 8.380 nan 0.000 0.454 47 P HA -0.303 nan 4.420 nan 0.000 0.023 47 P C -0.734 176.553 177.300 -0.021 0.000 0.582 47 P CA 1.121 64.203 63.100 -0.030 0.000 1.020 47 P CB -0.883 30.798 31.700 -0.031 0.000 1.865 48 E N -0.553 119.637 120.200 -0.016 0.000 6.621 48 E HA -0.207 4.143 4.350 -0.000 0.000 0.289 48 E C -0.632 175.965 176.600 -0.005 0.000 1.257 48 E CA 0.583 56.979 56.400 -0.008 0.000 1.311 48 E CB -0.291 29.407 29.700 -0.004 0.000 0.936 48 E HN 0.206 nan 8.360 nan 0.000 0.298 49 D N 0.763 121.162 120.400 -0.002 0.000 2.599 49 D HA 0.635 5.275 4.640 -0.000 0.000 0.252 49 D C -1.078 175.232 176.300 0.018 0.000 1.232 49 D CA 0.301 54.311 54.000 0.017 0.000 0.819 49 D CB 1.739 42.540 40.800 0.002 0.000 1.401 49 D HN 0.428 nan 8.370 nan 0.000 0.429 50 A N 0.856 123.700 122.820 0.039 0.000 2.302 50 A HA 0.624 4.944 4.320 -0.000 0.000 0.285 50 A C 0.356 177.922 177.584 -0.030 0.000 1.105 50 A CA -0.390 51.659 52.037 0.020 0.000 0.816 50 A CB 0.169 19.190 19.000 0.035 0.000 1.067 50 A HN 0.474 nan 8.150 nan 0.000 0.489 51 L N 1.106 122.287 121.223 -0.069 0.000 2.671 51 L HA 0.716 5.056 4.340 -0.000 0.000 0.188 51 L C 0.953 177.581 176.870 -0.404 0.000 1.165 51 L CA -0.593 54.137 54.840 -0.184 0.000 0.926 51 L CB -0.251 41.818 42.059 0.018 0.000 1.664 51 L HN 1.150 nan 8.230 nan 0.000 0.512 52 R N -0.986 119.288 120.500 -0.377 0.000 4.032 52 R HA -0.205 4.135 4.340 -0.000 0.000 0.424 52 R C -1.105 174.601 176.300 -0.990 0.000 0.241 52 R CA 0.244 56.054 56.100 -0.482 0.000 1.347 52 R CB -2.191 27.937 30.300 -0.287 0.000 1.148 52 R HN 1.523 nan 8.270 nan 0.000 0.489 53 H N -2.650 116.406 119.070 -0.023 0.000 3.532 53 H HA -0.072 4.483 4.556 -0.000 0.000 0.306 53 H C -0.007 175.281 175.328 -0.066 0.000 0.851 53 H CA 1.037 57.060 56.048 -0.041 0.000 0.926 53 H CB -1.794 27.936 29.762 -0.052 0.000 1.479 53 H HN 1.221 nan 8.280 nan 0.000 0.332 54 G N 1.657 110.480 108.800 0.038 0.000 2.607 54 G HA2 0.554 4.513 3.960 -0.000 0.000 0.332 54 G HA3 0.554 4.513 3.960 -0.000 0.000 0.332 54 G C 0.703 175.620 174.900 0.028 0.000 1.046 54 G CA -0.122 44.990 45.100 0.020 0.000 1.099 54 G HN 1.367 nan 8.290 nan 0.000 0.451 55 G N 3.688 112.490 108.800 0.003 0.000 3.583 55 G HA2 0.215 4.174 3.960 -0.000 0.000 0.233 55 G HA3 0.215 4.174 3.960 -0.000 0.000 0.233 55 G C -1.256 173.646 174.900 0.004 0.000 3.737 55 G CA 0.143 45.252 45.100 0.016 0.000 0.625 55 G HN 0.518 nan 8.290 nan 0.000 0.309 56 P HA 0.138 nan 4.420 nan 0.000 0.209 56 P C 0.466 177.762 177.300 -0.006 0.000 1.158 56 P CA 0.586 63.671 63.100 -0.026 0.000 0.899 56 P CB 0.421 32.083 31.700 -0.063 0.000 0.756 57 Q N -0.905 118.876 119.800 -0.032 0.000 2.221 57 Q HA 0.173 4.513 4.340 -0.000 0.000 0.242 57 Q C 1.373 177.367 176.000 -0.010 0.000 0.940 57 Q CA -0.560 55.224 55.803 -0.032 0.000 0.896 57 Q CB 0.904 29.558 28.738 -0.140 0.000 1.226 57 Q HN 0.257 nan 8.270 nan 0.000 0.463 58 Y N -1.197 119.109 120.300 0.010 0.000 2.049 58 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 58 Y C 2.109 178.023 175.900 0.024 0.000 1.143 58 Y CA 1.246 59.355 58.100 0.015 0.000 1.115 58 Y CB -1.197 37.271 38.460 0.013 0.000 0.975 58 Y HN 0.627 nan 8.280 nan 0.000 0.487 59 C N 1.662 120.384 119.300 -0.963 0.000 2.271 59 C HA -0.359 4.101 4.460 -0.000 0.000 0.269 59 C C 2.901 177.777 174.990 -0.189 0.000 1.131 59 C CA 2.390 61.055 59.018 -0.588 0.000 1.794 59 C CB -1.489 25.844 27.740 -0.679 0.000 1.930 59 C HN 0.788 nan 8.230 nan 0.000 0.417 60 R N 0.552 120.965 120.500 -0.145 0.000 2.249 60 R HA -0.260 4.080 4.340 -0.000 0.000 0.229 60 R C 2.191 178.537 176.300 0.077 0.000 1.104 60 R CA 3.499 59.604 56.100 0.009 0.000 0.876 60 R CB -0.655 29.642 30.300 -0.006 0.000 0.871 60 R HN 0.745 nan 8.270 nan 0.000 0.426 61 S N -1.384 114.355 115.700 0.064 0.000 2.499 61 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 61 S C 1.457 176.101 174.600 0.073 0.000 1.050 61 S CA 0.433 58.693 58.200 0.099 0.000 0.928 61 S CB 0.048 63.298 63.200 0.084 0.000 0.803 61 S HN 0.369 nan 8.310 nan 0.000 0.506 62 D N 3.385 123.828 120.400 0.071 0.000 2.127 62 D HA -0.077 4.563 4.640 -0.000 0.000 0.190 62 D C -0.656 175.686 176.300 0.071 0.000 1.000 62 D CA 2.092 56.143 54.000 0.086 0.000 0.839 62 D CB -0.600 40.283 40.800 0.138 0.000 0.955 62 D HN 0.459 nan 8.370 nan 0.000 0.446 63 P HA 0.015 nan 4.420 nan 0.000 0.245 63 P C 0.561 177.877 177.300 0.026 0.000 1.203 63 P CA 0.846 63.977 63.100 0.050 0.000 0.792 63 P CB 0.388 32.127 31.700 0.065 0.000 0.997 64 D N 0.311 120.731 120.400 0.034 0.000 2.202 64 D HA -0.083 4.557 4.640 -0.000 0.000 0.214 64 D C 1.918 178.232 176.300 0.023 0.000 0.967 64 D CA 0.711 54.725 54.000 0.023 0.000 0.871 64 D CB -0.665 40.157 40.800 0.036 0.000 1.020 64 D HN -0.200 nan 8.370 nan 0.000 0.474 65 V N 1.089 121.029 119.914 0.045 0.000 2.392 65 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 65 V C 2.511 178.610 176.094 0.008 0.000 1.059 65 V CA 2.080 64.405 62.300 0.042 0.000 1.051 65 V CB -0.554 31.305 31.823 0.060 0.000 0.658 65 V HN 0.341 nan 8.190 nan 0.000 0.455 66 E N 0.159 120.353 120.200 -0.009 0.000 2.007 66 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 66 E C 2.521 179.073 176.600 -0.079 0.000 0.999 66 E CA 1.461 57.827 56.400 -0.058 0.000 0.811 66 E CB -0.114 29.548 29.700 -0.063 0.000 0.762 66 E HN 0.476 nan 8.360 nan 0.000 0.450 67 R N -0.123 120.341 120.500 -0.060 0.000 2.112 67 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 67 R C 2.636 178.916 176.300 -0.034 0.000 1.137 67 R CA 1.867 57.929 56.100 -0.063 0.000 0.944 67 R CB -0.702 29.573 30.300 -0.042 0.000 0.857 67 R HN 0.380 nan 8.270 nan 0.000 0.435 68 C N 0.608 119.914 119.300 0.010 0.000 2.413 68 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 68 C C 2.681 177.785 174.990 0.189 0.000 1.236 68 C CA 0.563 59.642 59.018 0.103 0.000 1.735 68 C CB -1.001 26.779 27.740 0.068 0.000 2.031 68 C HN 0.419 nan 8.230 nan 0.000 0.474 69 L N 0.362 121.619 121.223 0.058 0.000 1.948 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 69 L C 2.968 179.849 176.870 0.017 0.000 1.074 69 L CA 1.452 56.311 54.840 0.031 0.000 0.753 69 L CB -0.870 41.181 42.059 -0.014 0.000 0.888 69 L HN 0.265 nan 8.230 nan 0.000 0.432 70 R N 0.513 120.962 120.500 -0.085 0.000 2.115 70 R HA -0.234 4.105 4.340 -0.000 0.000 0.239 70 R C 2.270 178.516 176.300 -0.090 0.000 1.133 70 R CA 1.866 57.865 56.100 -0.168 0.000 0.935 70 R CB -1.385 28.694 30.300 -0.367 0.000 0.853 70 R HN 0.444 nan 8.270 nan 0.000 0.433 71 A N 0.772 123.537 122.820 -0.092 0.000 1.948 71 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 71 A C 2.005 179.504 177.584 -0.143 0.000 1.177 71 A CA 2.003 53.967 52.037 -0.122 0.000 0.636 71 A CB -0.763 18.142 19.000 -0.158 0.000 0.815 71 A HN 0.497 nan 8.150 nan 0.000 0.449 72 H N -1.206 117.827 119.070 -0.061 0.000 2.395 72 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 72 H C 2.429 177.754 175.328 -0.006 0.000 1.070 72 H CA 1.559 57.582 56.048 -0.041 0.000 1.356 72 H CB 0.004 29.743 29.762 -0.039 0.000 1.401 72 H HN 0.435 nan 8.280 nan 0.000 0.524 73 R N 0.354 120.925 120.500 0.118 0.000 2.080 73 R HA -0.133 4.206 4.340 -0.000 0.000 0.236 73 R C 2.020 178.383 176.300 0.105 0.000 1.137 73 R CA 1.514 57.673 56.100 0.098 0.000 0.943 73 R CB -0.136 30.197 30.300 0.055 0.000 0.846 73 R HN 0.397 nan 8.270 nan 0.000 0.431 74 N N 0.929 119.679 118.700 0.084 0.000 2.025 74 N HA -0.162 4.577 4.740 -0.000 0.000 0.194 74 N C 1.261 176.821 175.510 0.084 0.000 1.044 74 N CA 1.702 54.831 53.050 0.133 0.000 0.851 74 N CB -0.470 38.066 38.487 0.082 0.000 1.036 74 N HN 0.247 nan 8.380 nan 0.000 0.422 75 D N 0.564 120.980 120.400 0.026 0.000 2.219 75 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 75 D C 1.980 178.246 176.300 -0.056 0.000 0.970 75 D CA 0.512 54.507 54.000 -0.009 0.000 0.851 75 D CB -0.227 40.550 40.800 -0.038 0.000 0.943 75 D HN 0.319 nan 8.370 nan 0.000 0.488 76 M N 0.406 120.004 119.600 -0.005 0.000 2.064 76 M HA -0.127 4.352 4.480 -0.000 0.000 0.260 76 M C 2.113 178.279 176.300 -0.223 0.000 1.073 76 M CA 1.453 56.739 55.300 -0.022 0.000 1.124 76 M CB -0.131 32.598 32.600 0.216 0.000 1.326 76 M HN -0.048 nan 8.290 nan 0.000 0.410 77 E N -0.725 119.493 120.200 0.030 0.000 2.023 77 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 77 E C 1.943 178.564 176.600 0.035 0.000 1.003 77 E CA 1.823 58.283 56.400 0.100 0.000 0.809 77 E CB -0.292 29.484 29.700 0.127 0.000 0.755 77 E HN 0.436 nan 8.360 nan 0.000 0.449 78 T N 1.210 115.784 114.554 0.035 0.000 2.684 78 T HA -0.162 4.187 4.350 -0.000 0.000 0.267 78 T C 1.958 176.729 174.700 0.119 0.000 1.036 78 T CA 0.937 63.123 62.100 0.143 0.000 1.148 78 T CB -0.286 68.685 68.868 0.171 0.000 0.863 78 T HN 0.081 nan 8.240 nan 0.000 0.436 79 I N 0.168 120.659 120.570 -0.131 0.000 2.087 79 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 79 I C 1.944 178.033 176.117 -0.045 0.000 1.054 79 I CA 1.805 63.031 61.300 -0.124 0.000 1.311 79 I CB -0.241 37.623 38.000 -0.227 0.000 1.024 79 I HN 0.432 nan 8.210 nan 0.000 0.402 80 Y N 0.342 120.744 120.300 0.170 0.000 2.070 80 Y HA -0.197 4.353 4.550 -0.000 0.000 0.280 80 Y C -0.281 175.671 175.900 0.087 0.000 1.148 80 Y CA 0.862 59.029 58.100 0.110 0.000 1.125 80 Y CB -2.808 35.674 38.460 0.037 0.000 0.975 80 Y HN 0.221 nan 8.280 nan 0.000 0.492 81 P HA -0.275 nan 4.420 nan 0.000 0.220 81 P C 1.459 178.807 177.300 0.079 0.000 1.155 81 P CA 1.876 65.069 63.100 0.154 0.000 0.880 81 P CB -0.303 31.572 31.700 0.292 0.000 0.790 82 F N -0.688 119.158 119.950 -0.173 0.000 2.512 82 F HA 0.043 4.570 4.527 -0.000 0.000 0.296 82 F C 2.050 177.806 175.800 -0.073 0.000 1.110 82 F CA 0.530 58.188 58.000 -0.571 0.000 1.446 82 F CB -0.400 38.078 39.000 -0.869 0.000 1.092 82 F HN -0.268 nan 8.300 nan 0.000 0.554 83 L N -0.835 120.525 121.223 0.227 0.000 1.984 83 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 83 L C 2.462 179.784 176.870 0.754 0.000 1.111 83 L CA 1.578 56.758 54.840 0.566 0.000 0.770 83 L CB -1.640 40.636 42.059 0.362 0.000 0.900 83 L HN 0.178 nan 8.230 nan 0.000 0.441 84 F N 1.039 121.164 119.950 0.292 0.000 2.095 84 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 84 F C 2.376 178.280 175.800 0.174 0.000 1.104 84 F CA 1.247 59.386 58.000 0.233 0.000 1.232 84 F CB -0.136 38.942 39.000 0.129 0.000 0.987 84 F HN -0.036 nan 8.300 nan 0.000 0.475 85 L N 1.159 122.931 121.223 0.915 0.000 1.990 85 L HA -0.191 4.148 4.340 -0.000 0.000 0.213 85 L C 3.008 179.963 176.870 0.141 0.000 1.072 85 L CA 1.546 56.678 54.840 0.488 0.000 0.755 85 L CB -1.766 40.383 42.059 0.150 0.000 0.889 85 L HN 0.406 nan 8.230 nan 0.000 0.432 86 G N -0.252 108.520 108.800 -0.047 0.000 2.545 86 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 86 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 86 G C 1.391 176.406 174.900 0.191 0.000 1.218 86 G CA 0.892 45.956 45.100 -0.059 0.000 0.787 86 G HN 0.176 nan 8.290 nan 0.000 0.571 87 F N 0.744 120.731 119.950 0.063 0.000 2.065 87 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 87 F C 2.851 178.602 175.800 -0.082 0.000 1.112 87 F CA 1.512 59.482 58.000 -0.050 0.000 1.212 87 F CB -0.441 38.607 39.000 0.081 0.000 0.975 87 F HN 0.001 nan 8.300 nan 0.000 0.476 88 V N -1.106 118.879 119.914 0.118 0.000 3.444 88 V HA -0.231 3.888 4.120 -0.000 0.000 0.271 88 V C 1.430 177.540 176.094 0.028 0.000 1.188 88 V CA 1.267 63.567 62.300 -0.000 0.000 1.168 88 V CB -1.759 29.889 31.823 -0.293 0.000 0.810 88 V HN 0.557 nan 8.190 nan 0.000 0.500 89 Y N 1.212 121.458 120.300 -0.090 0.000 2.509 89 Y HA 0.061 4.611 4.550 -0.000 0.000 0.270 89 Y C 2.421 178.254 175.900 -0.110 0.000 1.103 89 Y CA 0.907 58.962 58.100 -0.075 0.000 1.278 89 Y CB -0.026 38.410 38.460 -0.040 0.000 1.087 89 Y HN 0.220 nan 8.280 nan 0.000 0.542 90 S N -0.286 115.142 115.700 -0.454 0.000 2.470 90 S HA 0.032 4.501 4.470 -0.000 0.000 0.225 90 S C 0.299 174.304 174.600 -0.992 0.000 1.006 90 S CA 0.014 57.734 58.200 -0.800 0.000 0.934 90 S CB -1.056 61.486 63.200 -1.098 0.000 0.778 90 S HN 0.322 nan 8.310 nan 0.000 0.517 91 F N 1.654 121.391 119.950 -0.355 0.000 2.508 91 F HA 0.648 5.175 4.527 -0.000 0.000 0.329 91 F C 0.359 176.010 175.800 -0.249 0.000 1.198 91 F CA -0.742 57.086 58.000 -0.288 0.000 1.268 91 F CB 0.913 39.780 39.000 -0.221 0.000 1.584 91 F HN 0.173 nan 8.300 nan 0.000 0.570 92 L N 0.421 121.524 121.223 -0.200 0.000 4.478 92 L HA 0.398 4.737 4.340 -0.000 0.000 0.444 92 L C 0.855 177.510 176.870 -0.358 0.000 1.013 92 L CA 0.709 55.359 54.840 -0.316 0.000 1.688 92 L CB 0.604 42.450 42.059 -0.356 0.000 1.834 92 L HN 0.302 nan 8.230 nan 0.000 0.629 93 G N 0.691 109.375 108.800 -0.193 0.000 2.392 93 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 93 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 93 G C -2.533 172.384 174.900 0.028 0.000 1.097 93 G CA -0.133 44.952 45.100 -0.025 0.000 0.840 93 G HN 0.313 nan 8.290 nan 0.000 0.492 94 P HA 0.435 nan 4.420 nan 0.000 0.312 94 P C -0.121 177.207 177.300 0.046 0.000 1.308 94 P CA -0.733 62.318 63.100 -0.082 0.000 0.743 94 P CB 0.772 32.108 31.700 -0.607 0.000 1.364 95 N N -0.354 118.427 118.700 0.135 0.000 2.417 95 N HA 0.319 5.058 4.740 -0.000 0.000 0.300 95 N C -1.789 173.807 175.510 0.144 0.000 1.102 95 N CA -1.925 51.223 53.050 0.163 0.000 0.886 95 N CB 0.273 38.896 38.487 0.226 0.000 1.203 95 N HN 0.241 nan 8.380 nan 0.000 0.496 96 P HA -0.089 nan 4.420 nan 0.000 0.211 96 P C 1.039 178.508 177.300 0.283 0.000 1.119 96 P CA 0.887 64.051 63.100 0.107 0.000 0.815 96 P CB -0.117 31.472 31.700 -0.186 0.000 0.550 97 F N -0.724 119.426 119.950 0.334 0.000 2.076 97 F HA -0.318 4.208 4.527 -0.000 0.000 0.285 97 F C 2.587 178.500 175.800 0.189 0.000 1.083 97 F CA 1.724 59.875 58.000 0.251 0.000 1.294 97 F CB -2.388 36.670 39.000 0.097 0.000 0.947 97 F HN -0.192 nan 8.300 nan 0.000 0.501 98 V N 0.194 120.302 119.914 0.324 0.000 2.236 98 V HA -0.435 3.684 4.120 -0.000 0.000 0.255 98 V C 2.623 178.568 176.094 -0.248 0.000 1.068 98 V CA 2.475 64.807 62.300 0.052 0.000 1.044 98 V CB -1.573 30.338 31.823 0.148 0.000 0.653 98 V HN 0.550 nan 8.190 nan 0.000 0.448 99 A N -1.205 121.558 122.820 -0.095 0.000 1.865 99 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 99 A C 1.906 179.271 177.584 -0.365 0.000 1.191 99 A CA 2.234 54.111 52.037 -0.268 0.000 0.623 99 A CB -1.078 17.779 19.000 -0.239 0.000 0.826 99 A HN 0.665 nan 8.150 nan 0.000 0.444 100 W N -0.038 121.341 121.300 0.133 0.000 2.305 100 W HA -0.234 4.425 4.660 -0.000 0.000 0.308 100 W C 2.457 179.093 176.519 0.195 0.000 1.226 100 W CA 1.659 59.241 57.345 0.395 0.000 1.253 100 W CB -0.575 28.995 29.460 0.183 0.000 1.146 100 W HN 0.308 nan 8.180 nan 0.000 0.507 101 M N -0.999 118.704 119.600 0.172 0.000 2.374 101 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 101 M C 1.603 177.919 176.300 0.027 0.000 1.067 101 M CA 1.198 56.538 55.300 0.067 0.000 1.103 101 M CB -0.754 31.845 32.600 -0.002 0.000 1.402 101 M HN 0.024 nan 8.290 nan 0.000 0.444 102 H N 0.068 119.104 119.070 -0.057 0.000 2.395 102 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 102 H C 1.917 177.277 175.328 0.053 0.000 1.070 102 H CA 1.324 57.403 56.048 0.052 0.000 1.356 102 H CB -0.663 29.050 29.762 -0.082 0.000 1.401 102 H HN 0.455 nan 8.280 nan 0.000 0.524 103 F N 0.435 120.645 119.950 0.434 0.000 2.293 103 F HA -0.063 4.463 4.527 -0.000 0.000 0.300 103 F C 2.373 178.227 175.800 0.090 0.000 1.086 103 F CA 0.432 58.541 58.000 0.182 0.000 1.375 103 F CB -0.412 38.721 39.000 0.220 0.000 1.045 103 F HN -0.003 nan 8.300 nan 0.000 0.516 104 L N -0.696 120.692 121.223 0.274 0.000 2.249 104 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 104 L C 2.173 179.104 176.870 0.102 0.000 1.090 104 L CA 0.287 55.233 54.840 0.176 0.000 0.802 104 L CB -0.379 41.786 42.059 0.175 0.000 0.947 104 L HN -0.028 nan 8.230 nan 0.000 0.453 105 V N -1.467 118.516 119.914 0.115 0.000 2.488 105 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 105 V C 2.097 178.149 176.094 -0.070 0.000 1.046 105 V CA 1.409 63.732 62.300 0.038 0.000 1.053 105 V CB -0.540 31.321 31.823 0.064 0.000 0.679 105 V HN 0.165 nan 8.190 nan 0.000 0.458 106 F N 0.194 120.024 119.950 -0.199 0.000 2.074 106 F HA 0.050 4.577 4.527 -0.000 0.000 0.290 106 F C 2.111 177.757 175.800 -0.256 0.000 1.118 106 F CA 1.455 59.246 58.000 -0.348 0.000 1.199 106 F CB -0.579 37.857 39.000 -0.938 0.000 1.012 106 F HN -0.039 nan 8.300 nan 0.000 0.472 107 L N -0.640 120.551 121.223 -0.053 0.000 2.083 107 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 107 L C 2.142 179.021 176.870 0.014 0.000 1.083 107 L CA 0.815 55.650 54.840 -0.009 0.000 0.752 107 L CB -0.643 41.433 42.059 0.027 0.000 0.899 107 L HN -0.005 nan 8.230 nan 0.000 0.433 108 V N -0.691 119.233 119.914 0.017 0.000 2.535 108 V HA -0.045 4.074 4.120 -0.000 0.000 0.246 108 V C 2.535 178.626 176.094 -0.004 0.000 1.045 108 V CA 1.521 63.831 62.300 0.016 0.000 1.058 108 V CB -0.960 30.879 31.823 0.026 0.000 0.689 108 V HN 0.519 nan 8.190 nan 0.000 0.461 109 G N 0.068 108.840 108.800 -0.046 0.000 2.422 109 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 109 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 109 G C 1.733 176.613 174.900 -0.034 0.000 1.146 109 G CA 0.919 45.965 45.100 -0.089 0.000 0.769 109 G HN 0.368 nan 8.290 nan 0.000 0.547 110 R N -0.117 120.375 120.500 -0.014 0.000 2.062 110 R HA 0.114 4.454 4.340 -0.000 0.000 0.226 110 R C 2.718 179.091 176.300 0.122 0.000 1.125 110 R CA 0.942 57.091 56.100 0.083 0.000 0.966 110 R CB -0.879 29.461 30.300 0.067 0.000 0.861 110 R HN 0.210 nan 8.270 nan 0.000 0.433 111 V N 0.617 120.568 119.914 0.062 0.000 2.358 111 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 111 V C 2.202 178.321 176.094 0.042 0.000 1.047 111 V CA 1.857 64.183 62.300 0.044 0.000 1.035 111 V CB -0.722 31.119 31.823 0.029 0.000 0.658 111 V HN 0.472 nan 8.190 nan 0.000 0.452 112 A N -0.713 122.136 122.820 0.048 0.000 2.015 112 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 112 A C 2.056 179.688 177.584 0.081 0.000 1.163 112 A CA 2.037 54.102 52.037 0.046 0.000 0.646 112 A CB -0.718 18.301 19.000 0.032 0.000 0.806 112 A HN 0.756 nan 8.150 nan 0.000 0.448 113 H N -0.060 119.023 119.070 0.021 0.000 2.307 113 H HA -0.056 4.500 4.556 -0.000 0.000 0.303 113 H C 2.106 177.496 175.328 0.103 0.000 1.073 113 H CA 2.402 58.483 56.048 0.055 0.000 1.338 113 H CB -0.434 29.360 29.762 0.053 0.000 1.389 113 H HN 0.332 nan 8.280 nan 0.000 0.503 114 T N -0.064 114.436 114.554 -0.090 0.000 2.674 114 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 114 T C 2.272 176.929 174.700 -0.073 0.000 1.039 114 T CA 1.597 63.623 62.100 -0.124 0.000 1.150 114 T CB -0.630 68.221 68.868 -0.028 0.000 0.864 114 T HN 0.140 nan 8.240 nan 0.000 0.427 115 V N 1.621 121.519 119.914 -0.026 0.000 2.407 115 V HA -0.136 3.983 4.120 -0.000 0.000 0.248 115 V C 2.847 178.945 176.094 0.007 0.000 1.055 115 V CA 1.600 63.894 62.300 -0.009 0.000 1.049 115 V CB -1.127 30.697 31.823 0.000 0.000 0.662 115 V HN 0.537 nan 8.190 nan 0.000 0.455 116 A N -1.262 121.564 122.820 0.011 0.000 1.930 116 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 116 A C 2.165 179.794 177.584 0.076 0.000 1.175 116 A CA 1.548 53.602 52.037 0.028 0.000 0.627 116 A CB -0.634 18.377 19.000 0.018 0.000 0.815 116 A HN 0.559 nan 8.150 nan 0.000 0.443 117 Y N -0.047 120.184 120.300 -0.116 0.000 2.529 117 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 117 Y C 1.535 177.386 175.900 -0.082 0.000 1.177 117 Y CA -0.124 57.905 58.100 -0.117 0.000 1.305 117 Y CB -0.214 38.107 38.460 -0.232 0.000 1.047 117 Y HN 0.225 nan 8.280 nan 0.000 0.522 118 L N -2.117 119.134 121.223 0.047 0.000 2.262 118 L HA 0.169 4.508 4.340 -0.000 0.000 0.197 118 L C 2.408 179.287 176.870 0.014 0.000 1.073 118 L CA 0.731 55.559 54.840 -0.018 0.000 0.800 118 L CB -0.891 41.144 42.059 -0.039 0.000 0.987 118 L HN 0.096 nan 8.230 nan 0.000 0.470 119 G N 0.066 108.883 108.800 0.028 0.000 2.813 119 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.208 119 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.208 119 G C 0.467 175.394 174.900 0.045 0.000 1.395 119 G CA -0.121 44.997 45.100 0.030 0.000 0.849 119 G HN 0.078 nan 8.290 nan 0.000 0.617 120 K N 0.925 121.354 120.400 0.049 0.000 2.504 120 K HA 0.045 4.365 4.320 -0.000 0.000 0.278 120 K C 1.644 178.295 176.600 0.086 0.000 1.025 120 K CA -0.233 56.087 56.287 0.054 0.000 1.093 120 K CB 0.622 33.148 32.500 0.042 0.000 0.873 120 K HN 0.234 nan 8.250 nan 0.000 0.483 121 L N 3.038 124.307 121.223 0.076 0.000 2.217 121 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 121 L C 0.936 177.892 176.870 0.144 0.000 1.107 121 L CA 0.917 55.813 54.840 0.093 0.000 0.783 121 L CB -0.361 41.736 42.059 0.063 0.000 0.919 121 L HN 0.467 nan 8.230 nan 0.000 0.442 122 R N 0.540 121.104 120.500 0.106 0.000 2.401 122 R HA 0.167 4.507 4.340 -0.000 0.000 0.299 122 R C 1.262 177.603 176.300 0.067 0.000 1.064 122 R CA 0.211 56.360 56.100 0.082 0.000 1.000 122 R CB 0.977 31.298 30.300 0.034 0.000 0.973 122 R HN 0.102 nan 8.270 nan 0.000 0.438 123 A N 6.905 129.771 122.820 0.077 0.000 1.972 123 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 123 A C -0.521 176.892 177.584 -0.285 0.000 1.169 123 A CA 0.789 52.751 52.037 -0.125 0.000 0.635 123 A CB -0.905 18.139 19.000 0.073 0.000 0.810 123 A HN 0.597 nan 8.150 nan 0.000 0.446 124 P HA -0.197 nan 4.420 nan 0.000 0.217 124 P C 1.628 178.874 177.300 -0.090 0.000 1.148 124 P CA 0.939 63.991 63.100 -0.080 0.000 0.828 124 P CB -0.210 31.472 31.700 -0.030 0.000 0.783 125 I N 0.650 121.153 120.570 -0.112 0.000 2.315 125 I HA -0.253 3.916 4.170 -0.000 0.000 0.251 125 I C 2.334 178.383 176.117 -0.115 0.000 1.125 125 I CA 1.384 62.632 61.300 -0.086 0.000 1.392 125 I CB -0.100 37.871 38.000 -0.048 0.000 1.065 125 I HN -0.074 nan 8.210 nan 0.000 0.424 126 R N 0.880 121.192 120.500 -0.313 0.000 2.357 126 R HA -0.079 4.261 4.340 -0.000 0.000 0.202 126 R C 1.853 178.276 176.300 0.204 0.000 1.047 126 R CA 1.098 57.079 56.100 -0.198 0.000 1.034 126 R CB -1.035 28.837 30.300 -0.713 0.000 0.875 126 R HN 0.446 nan 8.270 nan 0.000 0.473 127 S N 0.339 116.126 115.700 0.145 0.000 2.377 127 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 127 S C 1.890 176.505 174.600 0.025 0.000 1.042 127 S CA 1.676 60.017 58.200 0.233 0.000 1.086 127 S CB -0.977 62.268 63.200 0.075 0.000 0.995 127 S HN 0.203 nan 8.310 nan 0.000 0.428 128 V N 2.438 122.338 119.914 -0.024 0.000 2.535 128 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 128 V C 2.958 178.961 176.094 -0.152 0.000 1.045 128 V CA 1.588 63.819 62.300 -0.115 0.000 1.058 128 V CB -1.831 29.955 31.823 -0.062 0.000 0.689 128 V HN 0.826 nan 8.190 nan 0.000 0.461 129 T N -0.864 113.666 114.554 -0.040 0.000 3.014 129 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 129 T C 1.927 176.563 174.700 -0.107 0.000 1.078 129 T CA 1.275 63.360 62.100 -0.025 0.000 1.135 129 T CB -0.686 68.247 68.868 0.110 0.000 0.895 129 T HN 0.604 nan 8.240 nan 0.000 0.480 130 Y N 2.681 122.903 120.300 -0.129 0.000 2.315 130 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 130 Y C 1.959 177.718 175.900 -0.235 0.000 1.154 130 Y CA 1.240 59.129 58.100 -0.351 0.000 1.229 130 Y CB -1.383 36.937 38.460 -0.234 0.000 0.980 130 Y HN 0.174 nan 8.280 nan 0.000 0.540 131 T N 1.286 115.412 114.554 -0.713 0.000 2.978 131 T HA 0.059 4.408 4.350 -0.000 0.000 0.262 131 T C 1.905 176.427 174.700 -0.296 0.000 1.063 131 T CA 1.068 62.849 62.100 -0.531 0.000 1.140 131 T CB -0.402 68.091 68.868 -0.625 0.000 0.886 131 T HN 0.355 nan 8.240 nan 0.000 0.470 132 L N 0.953 122.019 121.223 -0.262 0.000 2.191 132 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 132 L C 2.943 179.647 176.870 -0.276 0.000 1.103 132 L CA 1.007 55.721 54.840 -0.210 0.000 0.769 132 L CB -0.609 41.358 42.059 -0.152 0.000 0.908 132 L HN 0.274 nan 8.230 nan 0.000 0.438 133 A N -0.541 122.098 122.820 -0.302 0.000 1.898 133 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 133 A C 2.207 179.562 177.584 -0.382 0.000 1.183 133 A CA 0.915 52.704 52.037 -0.413 0.000 0.622 133 A CB -0.303 18.502 19.000 -0.324 0.000 0.824 133 A HN 0.413 nan 8.150 nan 0.000 0.444 134 Q N -0.554 119.117 119.800 -0.215 0.000 2.170 134 Q HA -0.058 4.281 4.340 -0.000 0.000 0.203 134 Q C 1.648 177.578 176.000 -0.116 0.000 0.976 134 Q CA 1.239 56.971 55.803 -0.118 0.000 0.858 134 Q CB -0.234 28.478 28.738 -0.045 0.000 0.907 134 Q HN 0.661 nan 8.270 nan 0.000 0.433 135 L N 0.083 121.214 121.223 -0.153 0.000 2.529 135 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 135 L C -1.017 175.814 176.870 -0.066 0.000 1.113 135 L CA -0.037 54.745 54.840 -0.096 0.000 0.861 135 L CB -0.470 41.533 42.059 -0.093 0.000 1.012 135 L HN 0.105 nan 8.230 nan 0.000 0.461 136 P HA 0.062 nan 4.420 nan 0.000 0.255 136 P C 1.144 178.532 177.300 0.147 0.000 1.248 136 P CA 0.487 63.606 63.100 0.033 0.000 0.807 136 P CB -0.048 31.650 31.700 -0.003 0.000 1.150 137 C N -0.523 118.819 119.300 0.071 0.000 2.495 137 C HA 0.279 4.738 4.460 -0.000 0.000 0.275 137 C C 2.821 177.842 174.990 0.051 0.000 1.392 137 C CA 0.860 59.950 59.018 0.121 0.000 1.766 137 C CB -1.555 26.250 27.740 0.108 0.000 1.933 137 C HN 0.257 nan 8.230 nan 0.000 0.519 138 A N 1.131 123.973 122.820 0.035 0.000 2.016 138 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 138 A C 2.284 179.904 177.584 0.061 0.000 1.162 138 A CA 1.822 53.883 52.037 0.040 0.000 0.662 138 A CB -0.530 18.488 19.000 0.031 0.000 0.812 138 A HN 0.619 nan 8.150 nan 0.000 0.450 139 S N -0.463 115.281 115.700 0.073 0.000 2.371 139 S HA -0.073 4.396 4.470 -0.000 0.000 0.221 139 S C 2.106 176.750 174.600 0.072 0.000 1.036 139 S CA 1.274 59.548 58.200 0.123 0.000 0.965 139 S CB -0.559 62.761 63.200 0.201 0.000 0.845 139 S HN 0.439 nan 8.310 nan 0.000 0.475 140 M N 1.839 121.373 119.600 -0.110 0.000 2.084 140 M HA -0.034 4.446 4.480 -0.000 0.000 0.259 140 M C 2.838 179.013 176.300 -0.209 0.000 1.072 140 M CA 1.855 56.931 55.300 -0.374 0.000 1.107 140 M CB -1.039 31.272 32.600 -0.483 0.000 1.299 140 M HN 0.566 nan 8.290 nan 0.000 0.413 141 A N 0.481 123.241 122.820 -0.100 0.000 1.917 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 141 A C 2.065 179.604 177.584 -0.076 0.000 1.182 141 A CA 1.835 53.834 52.037 -0.062 0.000 0.633 141 A CB -1.097 17.892 19.000 -0.018 0.000 0.819 141 A HN 0.450 nan 8.150 nan 0.000 0.448 142 L N -1.062 120.141 121.223 -0.033 0.000 2.056 142 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 142 L C 2.776 179.670 176.870 0.039 0.000 1.078 142 L CA 1.680 56.496 54.840 -0.040 0.000 0.749 142 L CB -0.494 41.691 42.059 0.209 0.000 0.901 142 L HN 0.427 nan 8.230 nan 0.000 0.433 143 Q N -0.305 119.564 119.800 0.115 0.000 2.226 143 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 143 Q C 2.216 178.308 176.000 0.153 0.000 0.975 143 Q CA 1.273 57.184 55.803 0.181 0.000 0.866 143 Q CB -0.135 28.662 28.738 0.098 0.000 0.915 143 Q HN 0.536 nan 8.270 nan 0.000 0.440 144 I N 0.399 120.971 120.570 0.005 0.000 2.090 144 I HA -0.321 3.849 4.170 -0.000 0.000 0.236 144 I C 2.123 178.283 176.117 0.072 0.000 1.064 144 I CA 1.210 62.581 61.300 0.117 0.000 1.324 144 I CB -0.492 37.529 38.000 0.036 0.000 1.044 144 I HN 0.184 nan 8.210 nan 0.000 0.399 145 L N -0.673 120.483 121.223 -0.112 0.000 2.051 145 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 145 L C 2.446 179.182 176.870 -0.223 0.000 1.076 145 L CA 1.921 56.594 54.840 -0.278 0.000 0.758 145 L CB -0.845 40.862 42.059 -0.586 0.000 0.890 145 L HN 0.431 nan 8.230 nan 0.000 0.433 146 W N -0.118 121.236 121.300 0.091 0.000 2.576 146 W HA -0.034 4.626 4.660 -0.000 0.000 0.270 146 W C 2.538 179.124 176.519 0.111 0.000 1.255 146 W CA 0.040 57.436 57.345 0.085 0.000 1.314 146 W CB -0.033 29.469 29.460 0.070 0.000 1.101 146 W HN 0.137 nan 8.180 nan 0.000 0.595 147 E N 0.872 121.281 120.200 0.348 0.000 2.011 147 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 147 E C 2.425 179.269 176.600 0.405 0.000 0.980 147 E CA 1.156 57.765 56.400 0.349 0.000 0.814 147 E CB -0.353 29.578 29.700 0.385 0.000 0.775 147 E HN 0.065 nan 8.360 nan 0.000 0.454 148 A N 1.408 124.409 122.820 0.302 0.000 1.940 148 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 148 A C 2.365 180.061 177.584 0.187 0.000 1.190 148 A CA 2.456 54.612 52.037 0.199 0.000 0.647 148 A CB -1.025 18.021 19.000 0.078 0.000 0.821 148 A HN 0.431 nan 8.150 nan 0.000 0.457 149 A N -0.954 121.954 122.820 0.147 0.000 2.070 149 A HA -0.124 4.195 4.320 -0.000 0.000 0.220 149 A C 2.206 179.875 177.584 0.142 0.000 1.159 149 A CA 1.629 53.741 52.037 0.125 0.000 0.656 149 A CB -0.441 18.625 19.000 0.110 0.000 0.800 149 A HN 0.612 nan 8.150 nan 0.000 0.453 150 R N -1.397 119.202 120.500 0.164 0.000 2.119 150 R HA -0.076 4.264 4.340 -0.000 0.000 0.222 150 R C 1.761 178.066 176.300 0.009 0.000 1.088 150 R CA 0.992 57.140 56.100 0.079 0.000 0.984 150 R CB -0.377 29.953 30.300 0.050 0.000 0.884 150 R HN 0.672 nan 8.270 nan 0.000 0.447 151 H N -0.053 119.056 119.070 0.065 0.000 2.457 151 H HA 0.016 4.572 4.556 -0.000 0.000 0.294 151 H C 0.567 175.918 175.328 0.037 0.000 1.064 151 H CA 1.149 57.224 56.048 0.046 0.000 1.330 151 H CB 0.206 29.991 29.762 0.040 0.000 1.395 151 H HN 0.129 nan 8.280 nan 0.000 0.541 152 L N 0.000 121.309 121.223 0.143 0.000 2.949 152 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 152 L CA 0.000 54.893 54.840 0.089 0.000 0.813 152 L CB 0.000 42.106 42.059 0.078 0.000 0.961 152 L HN 0.000 nan 8.230 nan 0.000 0.502