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 2h57_1_A DATA FIRST_RESID 17 DATA SEQUENCE EVHVLCLGLD NSGKTTIINK LKPSNAQSQN ILPTIGFSIE KFKSSSLSFT DATA SEQUENCE VFDMSGQGRY RNLWEHYYKE GQAIIFVIDS SDRLRMVVAK EELDTLLNHP DATA SEQUENCE DIKHRRIPIL FFANKMDLRD AVTSVKVSQL LCLENIKDKP WHICASDAIK DATA SEQUENCE GEGLQEGVDW LQDQI 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.693 176.600 0.154 0.000 1.382 17 E CA 0.000 56.440 56.400 0.067 0.000 0.976 17 E CB 0.000 29.709 29.700 0.016 0.000 0.812 18 V N 2.764 122.760 119.914 0.137 0.000 2.376 18 V HA 0.585 4.703 4.120 -0.002 0.000 0.287 18 V C -1.007 175.274 176.094 0.312 0.000 1.015 18 V CA -1.047 61.406 62.300 0.255 0.000 0.834 18 V CB 0.747 32.719 31.823 0.249 0.000 1.001 18 V HN 0.486 nan 8.190 nan 0.000 0.428 19 H N 2.762 121.943 119.070 0.185 0.000 2.652 19 H HA 0.632 5.186 4.556 -0.003 0.000 0.298 19 H C -0.252 175.183 175.328 0.178 0.000 1.076 19 H CA -0.277 55.898 56.048 0.210 0.000 1.360 19 H CB 1.519 31.405 29.762 0.208 0.000 1.421 19 H HN 0.430 nan 8.280 nan 0.000 0.464 20 V N 5.368 125.429 119.914 0.244 0.000 2.555 20 V HA 0.285 4.404 4.120 -0.002 0.000 0.302 20 V C -0.181 175.990 176.094 0.128 0.000 1.038 20 V CA -0.874 61.500 62.300 0.124 0.000 0.887 20 V CB 1.908 33.732 31.823 0.001 0.000 0.991 20 V HN 0.583 nan 8.190 nan 0.000 0.434 21 L N 3.734 124.986 121.223 0.047 0.000 2.295 21 L HA 0.507 4.846 4.340 -0.002 0.000 0.285 21 L C -0.320 176.491 176.870 -0.099 0.000 1.035 21 L CA -0.246 54.589 54.840 -0.008 0.000 0.806 21 L CB 1.514 43.544 42.059 -0.047 0.000 1.214 21 L HN 0.637 nan 8.230 nan 0.000 0.426 22 C N 6.038 125.258 119.300 -0.133 0.000 2.251 22 C HA 0.668 5.127 4.460 -0.002 0.000 0.323 22 C C 0.007 174.773 174.990 -0.372 0.000 1.241 22 C CA -0.438 58.463 59.018 -0.195 0.000 1.601 22 C CB -0.665 27.004 27.740 -0.118 0.000 2.251 22 C HN 0.684 nan 8.230 nan 0.000 0.488 23 L N 5.506 126.406 121.223 -0.539 0.000 2.309 23 L HA 0.974 5.313 4.340 -0.002 0.000 0.261 23 L C 0.412 176.665 176.870 -1.029 0.000 1.021 23 L CA -0.329 53.916 54.840 -0.991 0.000 0.823 23 L CB 2.048 43.428 42.059 -1.132 0.000 1.366 23 L HN 0.874 nan 8.230 nan 0.000 0.423 24 G N 0.551 108.809 108.800 -0.903 0.000 2.333 24 G HA2 0.156 4.115 3.960 -0.002 0.000 0.330 24 G HA3 0.156 4.115 3.960 -0.002 0.000 0.330 24 G C -1.432 173.486 174.900 0.030 0.000 1.465 24 G CA -1.114 43.637 45.100 -0.582 0.000 0.996 24 G HN 0.429 nan 8.290 nan 0.000 0.655 25 L N 1.146 122.426 121.223 0.095 0.000 2.476 25 L HA 0.255 4.594 4.340 -0.002 0.000 0.264 25 L C 1.093 178.031 176.870 0.113 0.000 1.224 25 L CA -0.628 54.304 54.840 0.153 0.000 0.821 25 L CB 0.277 42.409 42.059 0.122 0.000 1.101 25 L HN 0.810 nan 8.230 nan 0.000 0.488 26 D N 0.808 121.278 120.400 0.117 0.000 2.449 26 D HA -0.127 4.511 4.640 -0.002 0.000 0.236 26 D C 0.415 176.753 176.300 0.063 0.000 1.149 26 D CA -0.113 53.943 54.000 0.093 0.000 0.878 26 D CB 0.506 41.362 40.800 0.092 0.000 1.198 26 D HN 0.650 nan 8.370 nan 0.000 0.446 27 N N -0.109 118.621 118.700 0.049 0.000 2.828 27 N HA -0.259 4.480 4.740 -0.002 0.000 0.248 27 N C 0.839 176.367 175.510 0.031 0.000 1.044 27 N CA 1.380 54.451 53.050 0.034 0.000 0.851 27 N CB -1.424 37.084 38.487 0.034 0.000 1.136 27 N HN 0.492 nan 8.380 nan 0.000 0.572 28 S N -2.239 113.479 115.700 0.031 0.000 2.446 28 S HA 0.359 4.828 4.470 -0.002 0.000 0.225 28 S C 1.614 176.221 174.600 0.012 0.000 1.016 28 S CA 1.179 59.396 58.200 0.029 0.000 0.943 28 S CB 0.370 63.586 63.200 0.027 0.000 0.786 28 S HN 1.325 nan 8.310 nan 0.000 0.508 29 G N 1.186 109.984 108.800 -0.005 0.000 2.159 29 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.170 29 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.170 29 G C 0.652 175.523 174.900 -0.048 0.000 1.007 29 G CA 0.148 45.231 45.100 -0.028 0.000 0.672 29 G HN 0.422 nan 8.290 nan 0.000 0.507 30 K N -0.110 120.266 120.400 -0.040 0.000 2.001 30 K HA -0.117 4.202 4.320 -0.002 0.000 0.214 30 K C 2.497 179.064 176.600 -0.055 0.000 1.050 30 K CA 2.077 58.332 56.287 -0.054 0.000 0.934 30 K CB -0.377 32.085 32.500 -0.064 0.000 0.718 30 K HN 0.323 nan 8.250 nan 0.000 0.443 31 T N 0.719 115.248 114.554 -0.042 0.000 2.821 31 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 31 T C 1.955 176.626 174.700 -0.048 0.000 1.046 31 T CA 1.609 63.684 62.100 -0.040 0.000 1.139 31 T CB -0.336 68.515 68.868 -0.029 0.000 0.871 31 T HN 0.281 nan 8.240 nan 0.000 0.454 32 T N 2.312 116.836 114.554 -0.050 0.000 2.684 32 T HA -0.027 4.322 4.350 -0.002 0.000 0.267 32 T C 1.953 176.602 174.700 -0.084 0.000 1.036 32 T CA 1.034 63.099 62.100 -0.059 0.000 1.148 32 T CB -0.431 68.404 68.868 -0.055 0.000 0.863 32 T HN 0.327 nan 8.240 nan 0.000 0.436 33 I N 0.698 121.199 120.570 -0.116 0.000 2.179 33 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 33 I C 2.176 178.224 176.117 -0.115 0.000 1.088 33 I CA 0.966 62.163 61.300 -0.172 0.000 1.357 33 I CB -0.314 37.527 38.000 -0.266 0.000 1.051 33 I HN 0.194 nan 8.210 nan 0.000 0.409 34 I N 0.607 121.130 120.570 -0.079 0.000 2.315 34 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 34 I C 2.259 178.351 176.117 -0.041 0.000 1.117 34 I CA 1.494 62.761 61.300 -0.055 0.000 1.404 34 I CB -1.739 36.232 38.000 -0.049 0.000 1.071 34 I HN 0.328 nan 8.210 nan 0.000 0.419 35 N N 1.538 120.211 118.700 -0.044 0.000 2.104 35 N HA -0.254 4.485 4.740 -0.002 0.000 0.190 35 N C 1.759 177.252 175.510 -0.030 0.000 1.024 35 N CA 1.521 54.550 53.050 -0.035 0.000 0.853 35 N CB -0.041 38.424 38.487 -0.037 0.000 1.008 35 N HN 0.017 nan 8.380 nan 0.000 0.424 36 K N 0.161 120.535 120.400 -0.043 0.000 2.211 36 K HA 0.128 4.446 4.320 -0.002 0.000 0.203 36 K C 1.529 178.117 176.600 -0.019 0.000 1.050 36 K CA 0.677 56.941 56.287 -0.038 0.000 0.945 36 K CB -0.153 32.309 32.500 -0.064 0.000 0.732 36 K HN 0.273 nan 8.250 nan 0.000 0.451 37 L N 0.174 121.390 121.223 -0.013 0.000 2.478 37 L HA -0.018 4.320 4.340 -0.002 0.000 0.223 37 L C 0.550 177.444 176.870 0.041 0.000 1.140 37 L CA 0.442 55.296 54.840 0.024 0.000 0.842 37 L CB -0.179 41.898 42.059 0.030 0.000 0.953 37 L HN 0.017 nan 8.230 nan 0.000 0.452 38 K N 0.417 120.828 120.400 0.020 0.000 2.168 38 K HA 0.239 4.558 4.320 -0.002 0.000 0.258 38 K C -2.181 174.427 176.600 0.014 0.000 1.010 38 K CA -1.895 54.404 56.287 0.019 0.000 0.929 38 K CB 0.244 32.746 32.500 0.003 0.000 0.998 38 K HN -0.224 nan 8.250 nan 0.000 0.479 39 P HA -0.091 nan 4.420 nan 0.000 0.267 39 P C 0.381 177.682 177.300 0.001 0.000 1.200 39 P CA 0.144 63.248 63.100 0.007 0.000 0.772 39 P CB 0.652 32.354 31.700 0.003 0.000 0.855 40 S N 1.381 117.081 115.700 0.000 0.000 2.372 40 S HA -0.336 4.132 4.470 -0.002 0.000 0.227 40 S C 1.990 176.586 174.600 -0.006 0.000 1.044 40 S CA 1.901 60.099 58.200 -0.003 0.000 1.050 40 S CB -2.171 61.028 63.200 -0.002 0.000 0.901 40 S HN 0.611 nan 8.310 nan 0.000 0.447 41 N N 1.707 120.404 118.700 -0.005 0.000 2.272 41 N HA 0.167 4.906 4.740 -0.002 0.000 0.185 41 N C 1.921 177.426 175.510 -0.009 0.000 1.014 41 N CA 1.640 54.685 53.050 -0.007 0.000 0.870 41 N CB -0.976 37.506 38.487 -0.007 0.000 0.975 41 N HN 0.890 nan 8.380 nan 0.000 0.433 42 A N -0.705 122.110 122.820 -0.009 0.000 2.238 42 A HA 0.185 4.503 4.320 -0.002 0.000 0.210 42 A C 0.889 178.464 177.584 -0.014 0.000 1.179 42 A CA -0.105 51.925 52.037 -0.012 0.000 0.827 42 A CB 0.078 19.072 19.000 -0.010 0.000 0.856 42 A HN 0.684 nan 8.150 nan 0.000 0.488 43 Q N 0.609 120.402 119.800 -0.013 0.000 2.288 43 Q HA 0.351 4.690 4.340 -0.002 0.000 0.254 43 Q C -0.078 175.911 176.000 -0.018 0.000 0.932 43 Q CA -0.253 55.540 55.803 -0.016 0.000 0.902 43 Q CB 1.120 29.849 28.738 -0.015 0.000 1.203 43 Q HN 0.301 nan 8.270 nan 0.000 0.415 44 S N 1.284 116.971 115.700 -0.021 0.000 2.565 44 S HA 0.052 4.521 4.470 -0.002 0.000 0.274 44 S C 0.567 175.156 174.600 -0.019 0.000 1.309 44 S CA -0.385 57.802 58.200 -0.021 0.000 1.043 44 S CB 0.715 63.900 63.200 -0.025 0.000 0.939 44 S HN 0.549 nan 8.310 nan 0.000 0.504 45 Q N 2.159 121.949 119.800 -0.017 0.000 2.392 45 Q HA 0.260 4.599 4.340 -0.002 0.000 0.219 45 Q C -0.460 175.531 176.000 -0.014 0.000 0.895 45 Q CA 0.482 56.276 55.803 -0.015 0.000 0.929 45 Q CB 0.027 28.757 28.738 -0.013 0.000 1.077 45 Q HN 0.554 nan 8.270 nan 0.000 0.532 46 N N 0.919 119.610 118.700 -0.015 0.000 2.626 46 N HA 0.352 5.091 4.740 -0.002 0.000 0.249 46 N C -0.874 174.627 175.510 -0.016 0.000 1.021 46 N CA -0.082 52.959 53.050 -0.014 0.000 0.886 46 N CB 1.331 39.811 38.487 -0.012 0.000 1.149 46 N HN 0.070 nan 8.380 nan 0.000 0.517 47 I N 2.922 123.483 120.570 -0.015 0.000 2.312 47 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 47 I C 0.141 176.251 176.117 -0.011 0.000 1.031 47 I CA -0.337 60.953 61.300 -0.017 0.000 1.293 47 I CB 0.808 38.796 38.000 -0.020 0.000 1.403 47 I HN 0.144 nan 8.210 nan 0.000 0.484 48 L N 7.333 128.550 121.223 -0.011 0.000 2.332 48 L HA 0.565 4.904 4.340 -0.002 0.000 0.269 48 L C -2.108 174.763 176.870 0.003 0.000 1.016 48 L CA -2.069 52.769 54.840 -0.003 0.000 0.809 48 L CB 0.791 42.847 42.059 -0.004 0.000 1.280 48 L HN 0.328 nan 8.230 nan 0.000 0.447 49 P HA -0.007 nan 4.420 nan 0.000 0.263 49 P C -0.657 176.656 177.300 0.021 0.000 1.175 49 P CA 0.119 63.239 63.100 0.034 0.000 0.761 49 P CB 0.169 31.903 31.700 0.057 0.000 0.794 50 T N 3.870 118.435 114.554 0.018 0.000 2.888 50 T HA 0.197 4.546 4.350 -0.002 0.000 0.301 50 T C 0.709 175.365 174.700 -0.073 0.000 1.001 50 T CA 0.065 62.151 62.100 -0.024 0.000 1.147 50 T CB -0.123 68.741 68.868 -0.006 0.000 0.931 50 T HN 0.204 nan 8.240 nan 0.000 0.541 51 I N 3.819 124.293 120.570 -0.160 0.000 2.281 51 I HA 0.363 4.532 4.170 -0.002 0.000 0.293 51 I C 1.458 177.243 176.117 -0.552 0.000 1.085 51 I CA 0.045 61.169 61.300 -0.293 0.000 1.257 51 I CB -0.076 37.825 38.000 -0.164 0.000 1.430 51 I HN 0.957 nan 8.210 nan 0.000 0.489 52 G N 6.798 114.945 108.800 -1.089 0.000 5.206 52 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.328 52 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.328 52 G C 0.006 174.852 174.900 -0.091 0.000 1.382 52 G CA 0.801 45.431 45.100 -0.783 0.000 0.994 52 G HN 0.734 nan 8.290 nan 0.000 0.800 53 F N -1.495 118.336 119.950 -0.198 0.000 2.817 53 F HA 0.828 5.353 4.527 -0.002 0.000 0.317 53 F C -0.458 175.258 175.800 -0.139 0.000 1.168 53 F CA -0.443 57.479 58.000 -0.131 0.000 0.911 53 F CB 0.976 39.907 39.000 -0.115 0.000 1.337 53 F HN 0.577 nan 8.300 nan 0.000 0.464 54 S N 0.587 116.326 115.700 0.067 0.000 2.632 54 S HA 0.783 5.252 4.470 -0.002 0.000 0.289 54 S C -1.195 173.403 174.600 -0.004 0.000 1.115 54 S CA -0.785 57.380 58.200 -0.058 0.000 0.889 54 S CB 2.022 65.171 63.200 -0.085 0.000 1.116 54 S HN 0.603 nan 8.310 nan 0.000 0.486 55 I N 2.201 122.695 120.570 -0.125 0.000 2.389 55 I HA 0.442 4.611 4.170 -0.002 0.000 0.288 55 I C -0.496 175.511 176.117 -0.184 0.000 0.999 55 I CA -0.487 60.650 61.300 -0.271 0.000 1.129 55 I CB 1.386 39.134 38.000 -0.420 0.000 1.288 55 I HN 0.425 nan 8.210 nan 0.000 0.444 56 E N 5.652 125.755 120.200 -0.161 0.000 2.299 56 E HA 0.580 4.929 4.350 -0.002 0.000 0.265 56 E C -1.103 175.449 176.600 -0.081 0.000 0.911 56 E CA -1.036 55.305 56.400 -0.098 0.000 0.789 56 E CB 2.626 32.287 29.700 -0.064 0.000 1.246 56 E HN 0.369 nan 8.360 nan 0.000 0.427 57 K N 0.458 120.830 120.400 -0.046 0.000 2.259 57 K HA 0.650 4.969 4.320 -0.002 0.000 0.252 57 K C -0.653 175.968 176.600 0.035 0.000 0.936 57 K CA -0.560 55.722 56.287 -0.008 0.000 0.810 57 K CB 1.415 33.897 32.500 -0.031 0.000 1.143 57 K HN 0.397 nan 8.250 nan 0.000 0.427 58 F N -1.361 118.656 119.950 0.110 0.000 2.706 58 F HA 0.698 5.224 4.527 -0.002 0.000 0.328 58 F C -0.647 175.248 175.800 0.158 0.000 1.123 58 F CA -1.523 56.563 58.000 0.143 0.000 0.978 58 F CB 1.144 40.250 39.000 0.177 0.000 1.404 58 F HN 0.303 nan 8.300 nan 0.000 0.497 59 K N -0.023 120.455 120.400 0.130 0.000 2.501 59 K HA 0.727 5.045 4.320 -0.002 0.000 0.252 59 K C 0.065 176.714 176.600 0.083 0.000 0.934 59 K CA 0.019 56.317 56.287 0.019 0.000 0.797 59 K CB 2.240 34.721 32.500 -0.032 0.000 1.270 59 K HN 1.073 nan 8.250 nan 0.000 0.431 60 S N 0.840 116.554 115.700 0.023 0.000 2.505 60 S HA 0.563 5.031 4.470 -0.002 0.000 0.273 60 S C 1.558 176.170 174.600 0.020 0.000 1.123 60 S CA 0.444 58.706 58.200 0.103 0.000 1.006 60 S CB -0.439 62.887 63.200 0.209 0.000 1.243 60 S HN 0.630 nan 8.310 nan 0.000 0.498 61 S N -0.048 115.669 115.700 0.028 0.000 2.359 61 S HA 0.088 4.557 4.470 -0.002 0.000 0.224 61 S C 1.545 176.128 174.600 -0.028 0.000 1.035 61 S CA 2.709 60.912 58.200 0.004 0.000 1.018 61 S CB -0.535 62.672 63.200 0.012 0.000 0.876 61 S HN 1.641 nan 8.310 nan 0.000 0.448 62 S N -1.823 113.845 115.700 -0.054 0.000 3.093 62 S HA 0.627 5.096 4.470 -0.002 0.000 0.251 62 S C -0.293 174.226 174.600 -0.135 0.000 0.905 62 S CA 0.200 58.353 58.200 -0.078 0.000 1.124 62 S CB -0.677 62.490 63.200 -0.054 0.000 1.124 62 S HN 1.358 nan 8.310 nan 0.000 0.574 63 L N 0.406 121.495 121.223 -0.224 0.000 2.386 63 L HA 0.986 5.325 4.340 -0.002 0.000 0.271 63 L C -0.061 176.409 176.870 -0.667 0.000 0.993 63 L CA -0.589 53.996 54.840 -0.425 0.000 0.819 63 L CB 1.027 42.798 42.059 -0.480 0.000 1.294 63 L HN 0.378 nan 8.230 nan 0.000 0.414 64 S N 1.836 117.190 115.700 -0.577 0.000 2.437 64 S HA 0.885 5.353 4.470 -0.002 0.000 0.305 64 S C -1.036 173.265 174.600 -0.497 0.000 1.109 64 S CA -0.268 57.657 58.200 -0.458 0.000 1.099 64 S CB 0.220 63.292 63.200 -0.212 0.000 1.004 64 S HN 0.562 nan 8.310 nan 0.000 0.475 65 F N 2.351 122.280 119.950 -0.036 0.000 2.450 65 F HA 0.460 4.985 4.527 -0.003 0.000 0.332 65 F C 0.791 176.525 175.800 -0.110 0.000 1.093 65 F CA -0.707 57.262 58.000 -0.052 0.000 1.003 65 F CB 2.103 41.090 39.000 -0.021 0.000 1.151 65 F HN 0.350 nan 8.300 nan 0.000 0.474 66 T N 3.077 117.647 114.554 0.027 0.000 2.770 66 T HA 0.572 4.921 4.350 -0.002 0.000 0.283 66 T C -0.726 173.939 174.700 -0.058 0.000 0.988 66 T CA -0.552 61.463 62.100 -0.143 0.000 0.957 66 T CB 1.135 69.728 68.868 -0.458 0.000 0.930 66 T HN 0.255 nan 8.240 nan 0.000 0.443 67 V N 4.269 124.134 119.914 -0.081 0.000 2.409 67 V HA 0.422 4.540 4.120 -0.002 0.000 0.291 67 V C -0.614 175.419 176.094 -0.103 0.000 1.020 67 V CA -0.942 61.343 62.300 -0.025 0.000 0.848 67 V CB 0.969 32.770 31.823 -0.037 0.000 0.990 67 V HN 0.820 nan 8.190 nan 0.000 0.430 68 F N 3.070 122.975 119.950 -0.076 0.000 2.464 68 F HA 0.258 4.784 4.527 -0.003 0.000 0.353 68 F C 0.703 176.423 175.800 -0.133 0.000 1.191 68 F CA -0.285 57.636 58.000 -0.132 0.000 1.147 68 F CB 0.314 39.175 39.000 -0.233 0.000 1.294 68 F HN 0.475 nan 8.300 nan 0.000 0.583 69 D N 5.143 125.561 120.400 0.030 0.000 2.411 69 D HA 0.156 4.794 4.640 -0.002 0.000 0.225 69 D C -0.253 176.075 176.300 0.047 0.000 1.156 69 D CA -0.356 53.643 54.000 -0.001 0.000 0.874 69 D CB 0.428 41.215 40.800 -0.021 0.000 1.034 69 D HN 0.141 nan 8.370 nan 0.000 0.502 70 M N 1.476 121.072 119.600 -0.008 0.000 2.288 70 M HA 0.173 4.652 4.480 -0.002 0.000 0.334 70 M C 0.728 177.118 176.300 0.150 0.000 1.150 70 M CA -0.611 54.743 55.300 0.090 0.000 1.118 70 M CB 1.011 33.583 32.600 -0.047 0.000 1.501 70 M HN 0.264 nan 8.290 nan 0.000 0.462 71 S N 0.592 116.434 115.700 0.237 0.000 2.549 71 S HA 0.357 4.826 4.470 -0.002 0.000 0.283 71 S C 1.076 175.943 174.600 0.445 0.000 1.320 71 S CA -0.006 58.348 58.200 0.257 0.000 1.058 71 S CB 0.456 63.796 63.200 0.233 0.000 0.882 71 S HN 0.846 nan 8.310 nan 0.000 0.498 72 G N 3.200 112.212 108.800 0.353 0.000 3.233 72 G HA2 0.163 4.122 3.960 -0.002 0.000 0.234 72 G HA3 0.163 4.122 3.960 -0.002 0.000 0.234 72 G C 0.230 175.260 174.900 0.218 0.000 1.137 72 G CA -0.293 45.056 45.100 0.415 0.000 0.763 72 G HN 0.725 nan 8.290 nan 0.000 0.549 73 Q N -0.107 119.815 119.800 0.204 0.000 2.395 73 Q HA 0.290 4.629 4.340 -0.002 0.000 0.271 73 Q C 1.761 177.760 176.000 -0.002 0.000 1.026 73 Q CA 0.100 55.963 55.803 0.099 0.000 0.900 73 Q CB 1.224 30.031 28.738 0.115 0.000 1.266 73 Q HN 0.194 nan 8.270 nan 0.000 0.430 74 G N 2.024 110.786 108.800 -0.064 0.000 2.505 74 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.220 74 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.220 74 G C 1.346 176.144 174.900 -0.170 0.000 1.145 74 G CA 1.206 46.233 45.100 -0.121 0.000 0.761 74 G HN 0.715 nan 8.290 nan 0.000 0.571 75 R N -0.685 119.674 120.500 -0.235 0.000 2.117 75 R HA -0.105 4.234 4.340 -0.002 0.000 0.243 75 R C 1.697 177.736 176.300 -0.435 0.000 1.143 75 R CA 1.586 57.441 56.100 -0.408 0.000 0.968 75 R CB -0.363 29.546 30.300 -0.652 0.000 0.863 75 R HN 0.551 nan 8.270 nan 0.000 0.444 76 Y N -1.614 118.672 120.300 -0.024 0.000 2.481 76 Y HA 0.306 4.855 4.550 -0.002 0.000 0.247 76 Y C 1.771 177.619 175.900 -0.088 0.000 1.151 76 Y CA -0.620 57.487 58.100 0.012 0.000 1.238 76 Y CB 0.475 38.999 38.460 0.107 0.000 1.179 76 Y HN -0.090 nan 8.280 nan 0.000 0.524 77 R N 1.365 121.757 120.500 -0.179 0.000 2.193 77 R HA -0.154 4.185 4.340 -0.002 0.000 0.229 77 R C 1.948 177.916 176.300 -0.552 0.000 1.110 77 R CA 1.266 56.942 56.100 -0.707 0.000 0.988 77 R CB -0.291 29.497 30.300 -0.852 0.000 0.871 77 R HN 0.548 nan 8.270 nan 0.000 0.458 78 N N 1.257 119.794 118.700 -0.271 0.000 2.272 78 N HA -0.204 4.534 4.740 -0.002 0.000 0.185 78 N C 1.544 176.846 175.510 -0.346 0.000 1.014 78 N CA 1.255 54.170 53.050 -0.224 0.000 0.870 78 N CB -0.316 38.106 38.487 -0.109 0.000 0.975 78 N HN 0.297 nan 8.380 nan 0.000 0.433 79 L N -1.434 119.674 121.223 -0.191 0.000 2.240 79 L HA 0.013 4.352 4.340 -0.002 0.000 0.211 79 L C 2.203 178.995 176.870 -0.130 0.000 1.106 79 L CA 0.380 55.099 54.840 -0.202 0.000 0.793 79 L CB -0.481 41.749 42.059 0.285 0.000 0.927 79 L HN 0.060 nan 8.230 nan 0.000 0.446 80 W N 1.659 122.806 121.300 -0.255 0.000 2.304 80 W HA -0.268 4.391 4.660 -0.001 0.000 0.315 80 W C 2.630 178.657 176.519 -0.821 0.000 1.233 80 W CA 1.599 58.784 57.345 -0.267 0.000 1.261 80 W CB -0.982 28.431 29.460 -0.079 0.000 1.150 80 W HN 0.418 nan 8.180 nan 0.000 0.494 81 E N -1.193 118.458 120.200 -0.914 0.000 2.268 81 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 81 E C 1.521 177.665 176.600 -0.761 0.000 0.995 81 E CA 1.614 57.099 56.400 -1.525 0.000 0.836 81 E CB -1.080 28.133 29.700 -0.810 0.000 0.763 81 E HN 0.464 nan 8.360 nan 0.000 0.491 82 H N -0.988 117.710 119.070 -0.619 0.000 2.489 82 H HA -0.095 4.459 4.556 -0.002 0.000 0.293 82 H C 0.548 175.291 175.328 -0.975 0.000 1.066 82 H CA 1.095 56.694 56.048 -0.749 0.000 1.305 82 H CB 0.039 29.244 29.762 -0.930 0.000 1.386 82 H HN 0.307 nan 8.280 nan 0.000 0.551 83 Y N -1.828 118.306 120.300 -0.276 0.000 2.531 83 Y HA 0.026 4.574 4.550 -0.003 0.000 0.249 83 Y C 1.018 176.793 175.900 -0.209 0.000 1.168 83 Y CA -0.560 57.311 58.100 -0.382 0.000 1.226 83 Y CB 0.392 38.467 38.460 -0.641 0.000 1.177 83 Y HN 0.149 nan 8.280 nan 0.000 0.527 84 Y N 0.806 121.017 120.300 -0.149 0.000 2.242 84 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 84 Y C 1.953 177.802 175.900 -0.086 0.000 1.137 84 Y CA 0.606 58.632 58.100 -0.123 0.000 1.181 84 Y CB -0.513 37.848 38.460 -0.166 0.000 0.989 84 Y HN 0.065 nan 8.280 nan 0.000 0.527 85 K N 0.539 120.985 120.400 0.077 0.000 2.442 85 K HA -0.154 4.165 4.320 -0.002 0.000 0.198 85 K C 0.725 177.319 176.600 -0.010 0.000 1.044 85 K CA 1.360 57.666 56.287 0.032 0.000 0.948 85 K CB -0.163 32.344 32.500 0.012 0.000 0.762 85 K HN 0.575 nan 8.250 nan 0.000 0.472 86 E N -0.262 119.911 120.200 -0.045 0.000 2.736 86 E HA 0.132 4.480 4.350 -0.002 0.000 0.208 86 E C -0.039 176.569 176.600 0.012 0.000 0.996 86 E CA -0.516 55.855 56.400 -0.047 0.000 1.104 86 E CB 0.809 30.473 29.700 -0.061 0.000 1.111 86 E HN 0.013 nan 8.360 nan 0.000 0.455 87 G N 1.398 110.209 108.800 0.019 0.000 2.393 87 G HA2 0.068 4.027 3.960 -0.002 0.000 0.311 87 G HA3 0.068 4.027 3.960 -0.002 0.000 0.311 87 G C 0.320 175.251 174.900 0.052 0.000 1.067 87 G CA -0.361 44.768 45.100 0.048 0.000 1.000 87 G HN 0.151 nan 8.290 nan 0.000 0.422 88 Q N 0.807 120.664 119.800 0.095 0.000 2.331 88 Q HA 0.277 4.616 4.340 -0.002 0.000 0.203 88 Q C 1.050 177.092 176.000 0.070 0.000 0.944 88 Q CA 0.863 56.714 55.803 0.079 0.000 0.892 88 Q CB 0.504 29.307 28.738 0.109 0.000 0.983 88 Q HN 0.634 nan 8.270 nan 0.000 0.482 89 A N 0.419 123.283 122.820 0.073 0.000 2.572 89 A HA 0.670 4.989 4.320 -0.002 0.000 0.295 89 A C -1.470 176.124 177.584 0.017 0.000 1.072 89 A CA -0.678 51.391 52.037 0.053 0.000 0.691 89 A CB 1.347 20.388 19.000 0.068 0.000 1.291 89 A HN 0.141 nan 8.150 nan 0.000 0.404 90 I N 1.391 121.954 120.570 -0.012 0.000 2.474 90 I HA 0.437 4.605 4.170 -0.002 0.000 0.294 90 I C -0.855 175.201 176.117 -0.103 0.000 1.005 90 I CA -0.451 60.806 61.300 -0.071 0.000 1.113 90 I CB 1.948 39.882 38.000 -0.110 0.000 1.289 90 I HN 0.487 nan 8.210 nan 0.000 0.436 91 I N 5.819 126.323 120.570 -0.110 0.000 2.354 91 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 91 I C -0.983 175.064 176.117 -0.117 0.000 1.007 91 I CA -0.393 60.841 61.300 -0.110 0.000 1.167 91 I CB 1.095 39.083 38.000 -0.020 0.000 1.320 91 I HN 0.375 nan 8.210 nan 0.000 0.458 92 F N 7.392 127.134 119.950 -0.346 0.000 2.426 92 F HA 0.565 5.091 4.527 -0.002 0.000 0.348 92 F C -0.441 175.343 175.800 -0.027 0.000 1.124 92 F CA -0.541 57.301 58.000 -0.262 0.000 1.008 92 F CB 1.269 39.985 39.000 -0.473 0.000 1.139 92 F HN 0.018 nan 8.300 nan 0.000 0.452 93 V N 6.918 126.804 119.914 -0.047 0.000 2.459 93 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 93 V C -0.295 175.887 176.094 0.146 0.000 1.029 93 V CA -0.785 61.592 62.300 0.127 0.000 0.874 93 V CB 1.611 33.461 31.823 0.045 0.000 0.985 93 V HN 0.434 nan 8.190 nan 0.000 0.438 94 I N 2.925 123.639 120.570 0.241 0.000 2.465 94 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 94 I C -0.228 175.970 176.117 0.135 0.000 1.014 94 I CA -0.537 60.890 61.300 0.212 0.000 1.093 94 I CB 1.815 39.960 38.000 0.242 0.000 1.267 94 I HN 0.617 nan 8.210 nan 0.000 0.431 95 D N 4.099 124.559 120.400 0.101 0.000 2.359 95 D HA 0.094 4.733 4.640 -0.002 0.000 0.250 95 D C 0.991 177.332 176.300 0.067 0.000 1.264 95 D CA 0.384 54.427 54.000 0.071 0.000 0.911 95 D CB 0.900 41.734 40.800 0.056 0.000 1.056 95 D HN 0.382 nan 8.370 nan 0.000 0.499 96 S N 1.803 117.541 115.700 0.063 0.000 2.440 96 S HA -0.167 4.302 4.470 -0.002 0.000 0.238 96 S C 1.780 176.401 174.600 0.035 0.000 1.010 96 S CA 1.249 59.480 58.200 0.050 0.000 0.972 96 S CB -0.048 63.181 63.200 0.048 0.000 0.774 96 S HN 0.661 nan 8.310 nan 0.000 0.501 97 S N 0.048 115.768 115.700 0.033 0.000 2.593 97 S HA 0.113 4.581 4.470 -0.002 0.000 0.217 97 S C 0.096 174.710 174.600 0.024 0.000 0.966 97 S CA -0.141 58.073 58.200 0.024 0.000 0.914 97 S CB 0.112 63.324 63.200 0.021 0.000 0.776 97 S HN 0.214 nan 8.310 nan 0.000 0.523 98 D N 1.018 121.437 120.400 0.030 0.000 2.432 98 D HA 0.376 5.015 4.640 -0.002 0.000 0.265 98 D C 0.769 177.087 176.300 0.030 0.000 1.160 98 D CA -0.403 53.615 54.000 0.030 0.000 0.911 98 D CB 0.733 41.554 40.800 0.035 0.000 1.052 98 D HN 0.124 nan 8.370 nan 0.000 0.508 99 R N 1.219 121.732 120.500 0.022 0.000 2.115 99 R HA -0.071 4.267 4.340 -0.002 0.000 0.230 99 R C 1.848 178.159 176.300 0.018 0.000 1.111 99 R CA 0.647 56.758 56.100 0.018 0.000 0.976 99 R CB 0.150 30.456 30.300 0.010 0.000 0.870 99 R HN 0.296 nan 8.270 nan 0.000 0.445 100 L N 1.185 122.418 121.223 0.018 0.000 2.005 100 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 100 L C 1.848 178.732 176.870 0.023 0.000 1.072 100 L CA 1.796 56.646 54.840 0.016 0.000 0.744 100 L CB -0.243 41.824 42.059 0.014 0.000 0.895 100 L HN -0.020 nan 8.230 nan 0.000 0.433 101 R N -1.075 119.444 120.500 0.031 0.000 2.237 101 R HA -0.092 4.247 4.340 -0.002 0.000 0.219 101 R C 2.151 178.485 176.300 0.057 0.000 1.080 101 R CA 1.205 57.330 56.100 0.042 0.000 0.995 101 R CB -0.427 29.900 30.300 0.045 0.000 0.875 101 R HN 0.449 nan 8.270 nan 0.000 0.462 102 M N 0.704 120.336 119.600 0.053 0.000 2.374 102 M HA -0.125 4.353 4.480 -0.002 0.000 0.264 102 M C 1.630 177.962 176.300 0.052 0.000 1.067 102 M CA 1.155 56.493 55.300 0.063 0.000 1.103 102 M CB 0.229 32.856 32.600 0.044 0.000 1.402 102 M HN -0.040 nan 8.290 nan 0.000 0.444 103 V N -0.603 119.332 119.914 0.035 0.000 2.407 103 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 103 V C 2.198 178.315 176.094 0.039 0.000 1.055 103 V CA 1.477 63.792 62.300 0.025 0.000 1.049 103 V CB -0.728 31.104 31.823 0.014 0.000 0.662 103 V HN 0.348 nan 8.190 nan 0.000 0.455 104 V N 0.407 120.351 119.914 0.051 0.000 2.358 104 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 104 V C 2.754 178.915 176.094 0.111 0.000 1.047 104 V CA 1.789 64.126 62.300 0.061 0.000 1.035 104 V CB -1.178 30.674 31.823 0.048 0.000 0.658 104 V HN 0.536 nan 8.190 nan 0.000 0.452 105 A N 0.162 123.073 122.820 0.152 0.000 1.917 105 A HA -0.319 3.999 4.320 -0.002 0.000 0.219 105 A C 2.351 180.079 177.584 0.240 0.000 1.182 105 A CA 2.480 54.680 52.037 0.273 0.000 0.633 105 A CB -0.524 18.651 19.000 0.293 0.000 0.819 105 A HN 0.557 nan 8.150 nan 0.000 0.448 106 K N -0.613 119.853 120.400 0.110 0.000 2.057 106 K HA -0.147 4.171 4.320 -0.002 0.000 0.206 106 K C 2.185 178.804 176.600 0.032 0.000 1.050 106 K CA 1.747 58.048 56.287 0.023 0.000 0.935 106 K CB -0.330 32.160 32.500 -0.018 0.000 0.715 106 K HN 0.469 nan 8.250 nan 0.000 0.439 107 E N 1.701 121.932 120.200 0.052 0.000 2.097 107 E HA -0.236 4.112 4.350 -0.002 0.000 0.196 107 E C 1.804 178.455 176.600 0.084 0.000 1.000 107 E CA 1.731 58.160 56.400 0.048 0.000 0.804 107 E CB -0.566 29.157 29.700 0.037 0.000 0.740 107 E HN 0.449 nan 8.360 nan 0.000 0.454 108 E N -0.403 119.889 120.200 0.153 0.000 2.107 108 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 108 E C 2.276 179.065 176.600 0.315 0.000 0.982 108 E CA 0.991 57.537 56.400 0.243 0.000 0.809 108 E CB -0.358 29.545 29.700 0.339 0.000 0.756 108 E HN 0.449 nan 8.360 nan 0.000 0.459 109 L N 2.158 123.515 121.223 0.224 0.000 2.012 109 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 109 L C 1.491 178.345 176.870 -0.028 0.000 1.073 109 L CA 1.979 56.785 54.840 -0.058 0.000 0.748 109 L CB -0.557 41.273 42.059 -0.382 0.000 0.891 109 L HN -0.086 nan 8.230 nan 0.000 0.431 110 D N -1.188 119.204 120.400 -0.012 0.000 2.117 110 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 110 D C 2.089 178.406 176.300 0.029 0.000 0.987 110 D CA 1.778 55.769 54.000 -0.015 0.000 0.829 110 D CB -0.335 40.454 40.800 -0.019 0.000 0.961 110 D HN 0.385 nan 8.370 nan 0.000 0.460 111 T N 1.362 115.962 114.554 0.078 0.000 2.708 111 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 111 T C 1.943 176.748 174.700 0.174 0.000 1.037 111 T CA 0.659 62.834 62.100 0.124 0.000 1.146 111 T CB -0.411 68.540 68.868 0.138 0.000 0.865 111 T HN 0.051 nan 8.240 nan 0.000 0.435 112 L N 1.170 122.507 121.223 0.190 0.000 1.990 112 L HA -0.065 4.274 4.340 -0.002 0.000 0.213 112 L C 2.160 179.023 176.870 -0.012 0.000 1.072 112 L CA 1.761 56.665 54.840 0.108 0.000 0.755 112 L CB -0.810 41.320 42.059 0.118 0.000 0.889 112 L HN 0.253 nan 8.230 nan 0.000 0.432 113 L N -0.406 120.804 121.223 -0.021 0.000 2.201 113 L HA -0.179 4.159 4.340 -0.002 0.000 0.212 113 L C 2.207 179.052 176.870 -0.042 0.000 1.105 113 L CA 1.420 56.225 54.840 -0.057 0.000 0.775 113 L CB -0.594 41.423 42.059 -0.071 0.000 0.913 113 L HN 0.519 nan 8.230 nan 0.000 0.440 114 N N -1.405 117.295 118.700 -0.000 0.000 2.336 114 N HA -0.110 4.628 4.740 -0.002 0.000 0.189 114 N C 0.534 176.058 175.510 0.024 0.000 1.113 114 N CA -0.133 52.911 53.050 -0.010 0.000 0.858 114 N CB 0.312 38.798 38.487 -0.001 0.000 0.970 114 N HN 0.311 nan 8.380 nan 0.000 0.471 115 H N 1.893 120.963 119.070 -0.001 0.000 2.928 115 H HA 0.042 4.597 4.556 -0.002 0.000 0.338 115 H C -1.579 173.768 175.328 0.031 0.000 1.047 115 H CA -0.812 55.275 56.048 0.066 0.000 1.435 115 H CB 1.656 31.531 29.762 0.188 0.000 1.428 115 H HN 0.051 nan 8.280 nan 0.000 0.590 116 P HA -0.169 nan 4.420 nan 0.000 0.217 116 P C 0.560 177.945 177.300 0.143 0.000 1.151 116 P CA 1.473 64.548 63.100 -0.042 0.000 0.849 116 P CB 0.306 31.926 31.700 -0.133 0.000 0.787 117 D N -2.230 118.402 120.400 0.386 0.000 2.340 117 D HA 0.054 4.693 4.640 -0.002 0.000 0.220 117 D C 1.408 177.815 176.300 0.179 0.000 1.039 117 D CA 0.423 54.611 54.000 0.313 0.000 0.866 117 D CB 0.203 41.236 40.800 0.388 0.000 0.913 117 D HN 0.182 nan 8.370 nan 0.000 0.523 118 I N -0.392 120.249 120.570 0.118 0.000 4.033 118 I HA 0.001 4.170 4.170 -0.002 0.000 0.296 118 I C 2.047 178.121 176.117 -0.072 0.000 1.210 118 I CA 0.168 61.446 61.300 -0.038 0.000 1.341 118 I CB -0.451 37.453 38.000 -0.160 0.000 1.369 118 I HN -0.147 nan 8.210 nan 0.000 0.453 119 K N 0.932 121.247 120.400 -0.142 0.000 2.218 119 K HA -0.188 4.131 4.320 -0.002 0.000 0.205 119 K C 1.051 177.397 176.600 -0.423 0.000 1.046 119 K CA 1.683 57.772 56.287 -0.331 0.000 0.933 119 K CB -0.024 32.171 32.500 -0.509 0.000 0.728 119 K HN 0.477 nan 8.250 nan 0.000 0.454 120 H N -1.293 117.794 119.070 0.029 0.000 2.592 120 H HA 0.228 4.782 4.556 -0.003 0.000 0.279 120 H C -0.590 174.753 175.328 0.026 0.000 1.089 120 H CA -0.414 55.649 56.048 0.026 0.000 1.150 120 H CB 0.681 30.456 29.762 0.023 0.000 1.575 120 H HN -0.092 nan 8.280 nan 0.000 0.547 121 R N 0.919 121.468 120.500 0.081 0.000 2.445 121 R HA 0.390 4.729 4.340 -0.002 0.000 0.308 121 R C -0.277 176.052 176.300 0.048 0.000 0.961 121 R CA -0.771 55.367 56.100 0.063 0.000 0.862 121 R CB 1.633 31.962 30.300 0.047 0.000 1.144 121 R HN 0.127 nan 8.270 nan 0.000 0.447 122 R N 3.242 123.774 120.500 0.053 0.000 3.688 122 R HA 0.124 4.462 4.340 -0.002 0.000 0.194 122 R C 0.222 176.556 176.300 0.056 0.000 1.677 122 R CA -0.003 56.132 56.100 0.059 0.000 1.351 122 R CB -0.606 29.727 30.300 0.055 0.000 1.338 122 R HN 0.539 nan 8.270 nan 0.000 0.731 123 I N -0.888 119.714 120.570 0.053 0.000 2.353 123 I HA 0.471 4.640 4.170 -0.002 0.000 0.293 123 I C -2.369 173.806 176.117 0.096 0.000 0.992 123 I CA -2.926 58.405 61.300 0.051 0.000 1.268 123 I CB 1.489 39.502 38.000 0.022 0.000 1.387 123 I HN 0.108 nan 8.210 nan 0.000 0.478 124 P HA 0.249 nan 4.420 nan 0.000 0.271 124 P C -0.779 176.678 177.300 0.263 0.000 1.226 124 P CA 0.243 63.497 63.100 0.256 0.000 0.765 124 P CB 0.814 32.586 31.700 0.120 0.000 0.835 125 I N 4.180 124.927 120.570 0.296 0.000 2.355 125 I HA 0.229 4.398 4.170 -0.002 0.000 0.288 125 I C 0.279 176.360 176.117 -0.060 0.000 0.999 125 I CA -1.081 60.226 61.300 0.011 0.000 1.163 125 I CB 1.475 39.362 38.000 -0.188 0.000 1.316 125 I HN 0.156 nan 8.210 nan 0.000 0.454 126 L N 7.939 129.078 121.223 -0.140 0.000 2.260 126 L HA 0.502 4.841 4.340 -0.002 0.000 0.289 126 L C -1.005 175.592 176.870 -0.454 0.000 1.057 126 L CA 0.256 54.922 54.840 -0.290 0.000 0.811 126 L CB 0.156 42.113 42.059 -0.170 0.000 1.184 126 L HN 0.223 nan 8.230 nan 0.000 0.429 127 F N 5.169 124.974 119.950 -0.241 0.000 2.385 127 F HA 0.458 4.983 4.527 -0.003 0.000 0.336 127 F C -0.193 175.435 175.800 -0.288 0.000 1.100 127 F CA 0.000 57.913 58.000 -0.146 0.000 1.116 127 F CB 0.929 39.886 39.000 -0.071 0.000 1.166 127 F HN 0.275 nan 8.300 nan 0.000 0.511 128 F N 1.550 121.633 119.950 0.221 0.000 2.449 128 F HA 0.542 5.068 4.527 -0.002 0.000 0.342 128 F C 0.117 175.998 175.800 0.136 0.000 1.127 128 F CA -1.014 57.066 58.000 0.133 0.000 0.975 128 F CB 1.572 40.616 39.000 0.073 0.000 1.146 128 F HN 0.536 nan 8.300 nan 0.000 0.444 129 A N 4.035 127.029 122.820 0.291 0.000 2.807 129 A HA 0.271 4.590 4.320 -0.002 0.000 0.307 129 A C -0.195 177.483 177.584 0.155 0.000 1.532 129 A CA -0.350 51.794 52.037 0.179 0.000 1.215 129 A CB -0.543 18.519 19.000 0.103 0.000 1.127 129 A HN 0.735 nan 8.150 nan 0.000 0.543 130 N N 1.054 119.839 118.700 0.142 0.000 2.413 130 N HA 0.280 5.019 4.740 -0.002 0.000 0.266 130 N C 0.133 175.671 175.510 0.047 0.000 1.238 130 N CA -0.175 52.920 53.050 0.076 0.000 0.972 130 N CB 0.311 38.824 38.487 0.043 0.000 1.210 130 N HN 0.462 nan 8.380 nan 0.000 0.547 131 K N 0.135 120.545 120.400 0.017 0.000 3.129 131 K HA -0.204 4.115 4.320 -0.002 0.000 0.273 131 K C 1.010 177.622 176.600 0.020 0.000 1.123 131 K CA 0.846 57.141 56.287 0.014 0.000 0.800 131 K CB -1.863 30.647 32.500 0.017 0.000 1.238 131 K HN 0.738 nan 8.250 nan 0.000 0.492 132 M N -0.317 119.298 119.600 0.024 0.000 2.346 132 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 132 M C 1.451 177.761 176.300 0.017 0.000 1.064 132 M CA 2.405 57.721 55.300 0.026 0.000 1.083 132 M CB -0.357 32.263 32.600 0.032 0.000 1.399 132 M HN 0.205 nan 8.290 nan 0.000 0.435 133 D N 1.311 121.718 120.400 0.011 0.000 2.312 133 D HA -0.006 4.633 4.640 -0.002 0.000 0.211 133 D C 0.836 177.141 176.300 0.008 0.000 0.964 133 D CA 0.378 54.383 54.000 0.008 0.000 0.877 133 D CB -0.367 40.435 40.800 0.003 0.000 0.924 133 D HN 0.463 nan 8.370 nan 0.000 0.515 134 L N 0.037 121.266 121.223 0.009 0.000 2.417 134 L HA 0.317 4.656 4.340 -0.002 0.000 0.268 134 L C 2.381 179.257 176.870 0.010 0.000 1.158 134 L CA -0.179 54.667 54.840 0.009 0.000 0.819 134 L CB 0.967 43.032 42.059 0.011 0.000 1.112 134 L HN -0.047 nan 8.230 nan 0.000 0.458 135 R N 1.294 121.798 120.500 0.008 0.000 2.091 135 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 135 R C 1.184 177.489 176.300 0.008 0.000 1.136 135 R CA 2.028 58.133 56.100 0.008 0.000 0.959 135 R CB -1.130 29.174 30.300 0.006 0.000 0.856 135 R HN 0.754 nan 8.270 nan 0.000 0.437 136 D N 0.124 120.530 120.400 0.009 0.000 2.363 136 D HA 0.216 4.855 4.640 -0.002 0.000 0.226 136 D C 0.338 176.645 176.300 0.012 0.000 1.020 136 D CA 0.724 54.730 54.000 0.010 0.000 0.892 136 D CB -0.152 40.655 40.800 0.010 0.000 0.900 136 D HN 0.675 nan 8.370 nan 0.000 0.531 137 A N 0.553 123.381 122.820 0.013 0.000 2.440 137 A HA 0.291 4.610 4.320 -0.002 0.000 0.251 137 A C 0.461 178.054 177.584 0.015 0.000 1.089 137 A CA -0.265 51.782 52.037 0.017 0.000 0.779 137 A CB 0.643 19.654 19.000 0.019 0.000 1.022 137 A HN -0.005 nan 8.150 nan 0.000 0.492 138 V N 2.614 122.538 119.914 0.016 0.000 2.686 138 V HA 0.372 4.491 4.120 -0.002 0.000 0.295 138 V C 1.203 177.304 176.094 0.013 0.000 1.057 138 V CA 0.147 62.453 62.300 0.011 0.000 1.012 138 V CB 1.571 33.399 31.823 0.008 0.000 1.006 138 V HN 1.126 nan 8.190 nan 0.000 0.477 139 T N 0.751 115.309 114.554 0.007 0.000 2.828 139 T HA 0.142 4.491 4.350 -0.002 0.000 0.290 139 T C 1.419 176.121 174.700 0.003 0.000 1.019 139 T CA 0.100 62.204 62.100 0.008 0.000 1.031 139 T CB 1.013 69.883 68.868 0.003 0.000 1.001 139 T HN 0.839 nan 8.240 nan 0.000 0.531 140 S N 0.485 116.188 115.700 0.005 0.000 2.382 140 S HA -0.128 4.341 4.470 -0.002 0.000 0.228 140 S C 2.006 176.588 174.600 -0.030 0.000 1.027 140 S CA 1.108 59.304 58.200 -0.006 0.000 0.991 140 S CB -1.142 62.054 63.200 -0.006 0.000 0.823 140 S HN 0.559 nan 8.310 nan 0.000 0.469 141 V N 2.376 122.275 119.914 -0.025 0.000 2.287 141 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 141 V C 2.816 178.890 176.094 -0.032 0.000 1.053 141 V CA 2.339 64.624 62.300 -0.026 0.000 1.027 141 V CB -0.845 30.967 31.823 -0.018 0.000 0.646 141 V HN 0.495 nan 8.190 nan 0.000 0.447 142 K N 0.199 120.583 120.400 -0.026 0.000 2.097 142 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 142 K C 1.859 178.430 176.600 -0.047 0.000 1.050 142 K CA 1.505 57.775 56.287 -0.030 0.000 0.938 142 K CB -0.623 31.867 32.500 -0.017 0.000 0.718 142 K HN 0.279 nan 8.250 nan 0.000 0.442 143 V N 0.367 120.252 119.914 -0.048 0.000 2.343 143 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 143 V C 2.363 178.370 176.094 -0.144 0.000 1.051 143 V CA 2.074 64.331 62.300 -0.072 0.000 1.036 143 V CB -0.691 31.108 31.823 -0.041 0.000 0.654 143 V HN 0.527 nan 8.190 nan 0.000 0.451 144 S N -0.774 114.834 115.700 -0.153 0.000 2.383 144 S HA -0.325 4.144 4.470 -0.002 0.000 0.229 144 S C 2.103 176.585 174.600 -0.197 0.000 1.030 144 S CA 2.328 60.394 58.200 -0.224 0.000 1.002 144 S CB -0.299 62.842 63.200 -0.099 0.000 0.829 144 S HN 0.735 nan 8.310 nan 0.000 0.467 145 Q N 0.190 119.920 119.800 -0.117 0.000 2.016 145 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 145 Q C 2.263 178.198 176.000 -0.107 0.000 0.978 145 Q CA 1.645 57.392 55.803 -0.094 0.000 0.833 145 Q CB -0.358 28.346 28.738 -0.057 0.000 0.895 145 Q HN 0.616 nan 8.270 nan 0.000 0.427 146 L N 0.497 121.661 121.223 -0.098 0.000 2.079 146 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 146 L C 2.324 179.124 176.870 -0.118 0.000 1.081 146 L CA 0.934 55.722 54.840 -0.087 0.000 0.752 146 L CB -0.223 41.800 42.059 -0.060 0.000 0.896 146 L HN 0.328 nan 8.230 nan 0.000 0.433 147 L N -1.640 119.474 121.223 -0.181 0.000 2.558 147 L HA 0.004 4.343 4.340 -0.002 0.000 0.225 147 L C 0.793 177.492 176.870 -0.285 0.000 1.128 147 L CA -0.333 54.362 54.840 -0.240 0.000 0.868 147 L CB -0.119 41.729 42.059 -0.352 0.000 1.006 147 L HN 0.371 nan 8.230 nan 0.000 0.454 148 C N 0.042 119.186 119.300 -0.259 0.000 4.454 148 C HA -0.160 4.299 4.460 -0.002 0.000 0.301 148 C C 1.961 176.736 174.990 -0.358 0.000 1.366 148 C CA -0.166 58.707 59.018 -0.241 0.000 2.016 148 C CB -2.754 24.885 27.740 -0.169 0.000 1.253 148 C HN 0.494 nan 8.230 nan 0.000 0.770 149 L N -0.028 120.862 121.223 -0.555 0.000 2.265 149 L HA -0.125 4.213 4.340 -0.002 0.000 0.215 149 L C 2.436 178.829 176.870 -0.796 0.000 1.117 149 L CA 1.460 55.700 54.840 -1.001 0.000 0.782 149 L CB -0.343 40.728 42.059 -1.648 0.000 0.914 149 L HN 0.517 nan 8.230 nan 0.000 0.441 150 E N 0.328 120.363 120.200 -0.274 0.000 2.265 150 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 150 E C 1.563 178.164 176.600 0.002 0.000 0.996 150 E CA 0.623 57.058 56.400 0.059 0.000 0.832 150 E CB -0.285 29.466 29.700 0.085 0.000 0.756 150 E HN 0.525 nan 8.360 nan 0.000 0.491 151 N N 0.554 119.183 118.700 -0.118 0.000 2.512 151 N HA -0.040 4.698 4.740 -0.002 0.000 0.183 151 N C 0.574 176.037 175.510 -0.079 0.000 1.073 151 N CA 0.306 53.305 53.050 -0.085 0.000 0.911 151 N CB 0.104 38.526 38.487 -0.108 0.000 0.964 151 N HN 0.240 nan 8.380 nan 0.000 0.447 152 I N 1.467 121.947 120.570 -0.150 0.000 2.389 152 I HA 0.044 4.213 4.170 -0.002 0.000 0.295 152 I C 1.467 177.668 176.117 0.140 0.000 1.117 152 I CA -0.090 61.161 61.300 -0.082 0.000 1.317 152 I CB 0.692 38.516 38.000 -0.293 0.000 1.431 152 I HN 0.067 nan 8.210 nan 0.000 0.521 153 K N 3.140 123.604 120.400 0.106 0.000 2.313 153 K HA 0.117 4.436 4.320 -0.002 0.000 0.197 153 K C 1.305 177.980 176.600 0.127 0.000 1.061 153 K CA 0.996 57.360 56.287 0.130 0.000 0.980 153 K CB -0.669 31.878 32.500 0.079 0.000 0.888 153 K HN 0.698 nan 8.250 nan 0.000 0.502 154 D N 1.013 121.475 120.400 0.104 0.000 2.363 154 D HA 0.221 4.860 4.640 -0.002 0.000 0.214 154 D C 0.410 176.776 176.300 0.110 0.000 1.093 154 D CA -0.016 54.040 54.000 0.092 0.000 0.837 154 D CB 0.007 40.846 40.800 0.066 0.000 0.948 154 D HN 0.464 nan 8.370 nan 0.000 0.507 155 K N 0.871 121.368 120.400 0.162 0.000 2.422 155 K HA 0.490 4.808 4.320 -0.002 0.000 0.251 155 K C -3.032 173.751 176.600 0.306 0.000 0.933 155 K CA -1.668 54.736 56.287 0.194 0.000 0.798 155 K CB 2.834 35.437 32.500 0.171 0.000 1.238 155 K HN -0.014 nan 8.250 nan 0.000 0.428 156 P HA 0.152 nan 4.420 nan 0.000 0.276 156 P C -0.854 176.805 177.300 0.598 0.000 1.230 156 P CA -0.201 63.127 63.100 0.379 0.000 0.776 156 P CB 0.357 32.240 31.700 0.305 0.000 0.888 157 W N 2.528 124.017 121.300 0.316 0.000 3.062 157 W HA 0.639 5.300 4.660 0.002 0.000 0.336 157 W C -1.963 174.354 176.519 -0.337 0.000 1.224 157 W CA -0.838 56.534 57.345 0.045 0.000 1.159 157 W CB 0.934 30.479 29.460 0.142 0.000 1.454 157 W HN 0.465 nan 8.180 nan 0.000 0.569 158 H N 0.967 119.658 119.070 -0.632 0.000 3.046 158 H HA 0.644 5.199 4.556 -0.001 0.000 0.363 158 H C -1.862 173.334 175.328 -0.220 0.000 1.203 158 H CA -0.640 54.890 56.048 -0.864 0.000 1.169 158 H CB 2.455 31.040 29.762 -1.962 0.000 1.851 158 H HN 0.617 nan 8.280 nan 0.000 0.546 159 I N 3.827 124.057 120.570 -0.568 0.000 2.569 159 I HA 0.546 4.714 4.170 -0.002 0.000 0.296 159 I C -1.135 174.766 176.117 -0.361 0.000 1.028 159 I CA -0.409 60.740 61.300 -0.251 0.000 1.082 159 I CB 0.745 38.715 38.000 -0.050 0.000 1.264 159 I HN 0.668 nan 8.210 nan 0.000 0.429 160 C N 5.802 125.033 119.300 -0.116 0.000 2.563 160 C HA 0.811 5.270 4.460 -0.002 0.000 0.314 160 C C 0.413 175.505 174.990 0.170 0.000 1.199 160 C CA -0.709 58.343 59.018 0.056 0.000 1.564 160 C CB 1.218 29.098 27.740 0.233 0.000 2.173 160 C HN 0.835 nan 8.230 nan 0.000 0.485 161 A N 2.448 125.349 122.820 0.134 0.000 2.388 161 A HA 0.756 5.075 4.320 -0.002 0.000 0.257 161 A C 0.194 177.877 177.584 0.165 0.000 1.095 161 A CA 0.004 52.121 52.037 0.133 0.000 0.791 161 A CB 0.256 19.300 19.000 0.074 0.000 1.029 161 A HN 1.404 nan 8.150 nan 0.000 0.489 162 S N 0.690 116.461 115.700 0.120 0.000 2.541 162 S HA 0.566 5.034 4.470 -0.002 0.000 0.271 162 S C -1.632 172.961 174.600 -0.011 0.000 1.133 162 S CA -0.749 57.470 58.200 0.032 0.000 0.876 162 S CB 1.969 65.103 63.200 -0.109 0.000 1.105 162 S HN 0.687 nan 8.310 nan 0.000 0.470 163 D N 1.310 121.690 120.400 -0.033 0.000 2.461 163 D HA 0.586 5.225 4.640 -0.002 0.000 0.240 163 D C 0.813 177.072 176.300 -0.069 0.000 1.094 163 D CA -0.555 53.423 54.000 -0.036 0.000 0.868 163 D CB 1.380 42.171 40.800 -0.016 0.000 1.062 163 D HN 0.642 nan 8.370 nan 0.000 0.530 164 A N 4.623 127.388 122.820 -0.093 0.000 2.067 164 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 164 A C 1.970 179.507 177.584 -0.078 0.000 1.156 164 A CA 0.433 52.397 52.037 -0.122 0.000 0.683 164 A CB -0.250 18.662 19.000 -0.147 0.000 0.808 164 A HN 0.653 nan 8.150 nan 0.000 0.455 165 I N 0.113 120.652 120.570 -0.053 0.000 2.202 165 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 165 I C 2.347 178.445 176.117 -0.032 0.000 1.091 165 I CA 1.927 63.205 61.300 -0.037 0.000 1.368 165 I CB -1.000 36.985 38.000 -0.025 0.000 1.058 165 I HN 0.454 nan 8.210 nan 0.000 0.410 166 K N 0.530 120.912 120.400 -0.029 0.000 2.167 166 K HA -0.023 4.296 4.320 -0.002 0.000 0.203 166 K C 1.425 178.011 176.600 -0.024 0.000 1.052 166 K CA 1.305 57.580 56.287 -0.021 0.000 0.956 166 K CB 0.174 32.666 32.500 -0.013 0.000 0.735 166 K HN 0.377 nan 8.250 nan 0.000 0.451 167 G N 1.171 109.947 108.800 -0.040 0.000 2.176 167 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.232 167 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.232 167 G C -0.313 174.569 174.900 -0.030 0.000 0.986 167 G CA 0.255 45.328 45.100 -0.045 0.000 0.643 167 G HN 0.441 nan 8.290 nan 0.000 0.522 168 E N 0.432 120.621 120.200 -0.019 0.000 2.376 168 E HA 0.454 4.803 4.350 -0.002 0.000 0.266 168 E C 1.579 178.191 176.600 0.019 0.000 1.009 168 E CA 1.640 58.044 56.400 0.007 0.000 0.902 168 E CB 0.128 29.834 29.700 0.011 0.000 0.972 168 E HN 1.580 nan 8.360 nan 0.000 0.439 169 G N 3.761 112.601 108.800 0.066 0.000 2.268 169 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 169 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 169 G C 0.958 175.991 174.900 0.222 0.000 1.010 169 G CA 0.374 45.558 45.100 0.139 0.000 0.618 169 G HN 0.489 nan 8.290 nan 0.000 0.516 170 L N -0.082 121.201 121.223 0.100 0.000 2.093 170 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 170 L C 2.808 179.810 176.870 0.219 0.000 1.085 170 L CA 2.033 56.946 54.840 0.121 0.000 0.755 170 L CB -0.516 41.502 42.059 -0.067 0.000 0.904 170 L HN 0.377 nan 8.230 nan 0.000 0.435 171 Q N 0.834 120.721 119.800 0.146 0.000 2.077 171 Q HA -0.282 4.056 4.340 -0.002 0.000 0.206 171 Q C 2.055 178.152 176.000 0.162 0.000 0.989 171 Q CA 2.128 58.012 55.803 0.136 0.000 0.853 171 Q CB -0.182 28.613 28.738 0.095 0.000 0.907 171 Q HN 0.474 nan 8.270 nan 0.000 0.418 172 E N -1.514 118.793 120.200 0.179 0.000 2.077 172 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 172 E C 1.799 178.523 176.600 0.206 0.000 0.989 172 E CA 1.141 57.648 56.400 0.177 0.000 0.800 172 E CB -0.495 29.320 29.700 0.190 0.000 0.746 172 E HN 0.514 nan 8.360 nan 0.000 0.452 173 G N 0.697 109.659 108.800 0.270 0.000 2.433 173 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 173 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 173 G C 1.679 176.723 174.900 0.241 0.000 1.186 173 G CA 1.013 46.236 45.100 0.205 0.000 0.779 173 G HN 0.243 nan 8.290 nan 0.000 0.543 174 V N 1.472 121.533 119.914 0.246 0.000 2.332 174 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 174 V C 2.580 178.782 176.094 0.181 0.000 1.055 174 V CA 2.270 64.688 62.300 0.197 0.000 1.038 174 V CB -0.450 31.490 31.823 0.195 0.000 0.651 174 V HN 0.272 nan 8.190 nan 0.000 0.450 175 D N -1.446 119.048 120.400 0.158 0.000 2.117 175 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 175 D C 1.678 178.023 176.300 0.076 0.000 0.987 175 D CA 1.281 55.343 54.000 0.104 0.000 0.829 175 D CB -0.296 40.557 40.800 0.088 0.000 0.961 175 D HN 0.669 nan 8.370 nan 0.000 0.460 176 W N 0.937 122.186 121.300 -0.085 0.000 2.358 176 W HA -0.131 4.527 4.660 -0.003 0.000 0.303 176 W C 1.974 178.444 176.519 -0.082 0.000 1.208 176 W CA 0.744 57.987 57.345 -0.169 0.000 1.274 176 W CB -0.409 28.830 29.460 -0.369 0.000 1.138 176 W HN -0.062 nan 8.180 nan 0.000 0.515 177 L N 1.185 122.473 121.223 0.109 0.000 2.017 177 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 177 L C 2.764 179.563 176.870 -0.118 0.000 1.073 177 L CA 2.687 57.503 54.840 -0.040 0.000 0.745 177 L CB -1.516 40.619 42.059 0.125 0.000 0.894 177 L HN 0.276 nan 8.230 nan 0.000 0.432 178 Q N -0.902 118.906 119.800 0.013 0.000 2.096 178 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 178 Q C 1.709 177.645 176.000 -0.106 0.000 0.982 178 Q CA 2.180 57.992 55.803 0.015 0.000 0.850 178 Q CB -0.088 28.685 28.738 0.058 0.000 0.901 178 Q HN 0.517 nan 8.270 nan 0.000 0.422 179 D N 0.046 120.330 120.400 -0.194 0.000 2.123 179 D HA -0.176 4.462 4.640 -0.002 0.000 0.196 179 D C 2.017 178.133 176.300 -0.307 0.000 0.992 179 D CA 1.074 54.929 54.000 -0.241 0.000 0.833 179 D CB -0.222 40.408 40.800 -0.284 0.000 0.954 179 D HN 0.320 nan 8.370 nan 0.000 0.455 180 Q N -0.107 119.395 119.800 -0.497 0.000 2.226 180 Q HA -0.008 4.330 4.340 -0.002 0.000 0.204 180 Q C 1.282 177.144 176.000 -0.230 0.000 0.975 180 Q CA 0.581 56.109 55.803 -0.458 0.000 0.866 180 Q CB 0.213 28.514 28.738 -0.728 0.000 0.915 180 Q HN 0.395 nan 8.270 nan 0.000 0.440 181 I N 0.000 120.473 120.570 -0.162 0.000 2.984 181 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 181 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 181 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494