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 1i7k_1_A DATA FIRST_RESID 30 DATA SEQUENCE PVGKRLQQEL MTLMMSGDKG ISAFPESDNL FKWVGTIHGA AGTVYEDLRY DATA SEQUENCE KLSLEFPSGY PYNAPTVKFL TPCYHPNVDT QGNISLDILK EKWSALYDVR DATA SEQUENCE TILLSIQSLL GEPNIDSPLN THAAELWKNP TAFKKYLQET YSKQVT 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.360 177.300 0.101 0.000 1.155 30 P CA 0.000 63.144 63.100 0.073 0.000 0.800 30 P CB 0.000 31.733 31.700 0.054 0.000 0.726 31 V N 1.231 121.236 119.914 0.151 0.000 2.379 31 V HA 0.016 4.137 4.120 0.002 0.000 0.245 31 V C 2.579 178.789 176.094 0.195 0.000 1.044 31 V CA 2.537 64.972 62.300 0.224 0.000 1.036 31 V CB -0.948 31.079 31.823 0.340 0.000 0.664 31 V HN 0.404 nan 8.190 nan 0.000 0.453 32 G N -0.606 108.305 108.800 0.185 0.000 2.422 32 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 32 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 32 G C 1.685 176.588 174.900 0.005 0.000 1.146 32 G CA 0.709 45.824 45.100 0.025 0.000 0.769 32 G HN 0.416 nan 8.290 nan 0.000 0.547 33 K N -0.039 120.389 120.400 0.046 0.000 2.026 33 K HA -0.078 4.243 4.320 0.002 0.000 0.208 33 K C 2.590 179.213 176.600 0.038 0.000 1.048 33 K CA 1.135 57.443 56.287 0.035 0.000 0.929 33 K CB -0.171 32.353 32.500 0.040 0.000 0.713 33 K HN 0.244 nan 8.250 nan 0.000 0.439 34 R N 1.198 121.731 120.500 0.056 0.000 2.091 34 R HA -0.130 4.211 4.340 0.002 0.000 0.238 34 R C 2.214 178.550 176.300 0.060 0.000 1.136 34 R CA 1.237 57.377 56.100 0.066 0.000 0.959 34 R CB -0.286 30.068 30.300 0.090 0.000 0.856 34 R HN 0.136 nan 8.270 nan 0.000 0.437 35 L N 0.569 121.808 121.223 0.027 0.000 2.083 35 L HA -0.187 4.154 4.340 0.002 0.000 0.209 35 L C 2.659 179.597 176.870 0.113 0.000 1.083 35 L CA 1.458 56.302 54.840 0.007 0.000 0.752 35 L CB -0.379 41.590 42.059 -0.152 0.000 0.899 35 L HN 0.367 nan 8.230 nan 0.000 0.433 36 Q N -0.555 119.270 119.800 0.042 0.000 2.119 36 Q HA -0.241 4.100 4.340 0.002 0.000 0.201 36 Q C 2.209 178.244 176.000 0.058 0.000 0.972 36 Q CA 1.312 57.135 55.803 0.032 0.000 0.847 36 Q CB -0.097 28.640 28.738 -0.002 0.000 0.903 36 Q HN 0.590 nan 8.270 nan 0.000 0.433 37 Q N 0.519 120.353 119.800 0.058 0.000 2.119 37 Q HA -0.149 4.192 4.340 0.002 0.000 0.201 37 Q C 1.830 177.878 176.000 0.080 0.000 0.972 37 Q CA 0.960 56.798 55.803 0.057 0.000 0.847 37 Q CB 0.123 28.889 28.738 0.047 0.000 0.903 37 Q HN 0.417 nan 8.270 nan 0.000 0.433 38 E N 0.447 120.710 120.200 0.106 0.000 2.110 38 E HA -0.197 4.154 4.350 0.002 0.000 0.193 38 E C 1.977 178.693 176.600 0.193 0.000 0.988 38 E CA 0.701 57.178 56.400 0.127 0.000 0.804 38 E CB -0.068 29.689 29.700 0.096 0.000 0.745 38 E HN 0.182 nan 8.360 nan 0.000 0.458 39 L N 0.714 122.097 121.223 0.265 0.000 2.017 39 L HA -0.147 4.194 4.340 0.002 0.000 0.208 39 L C 2.206 179.132 176.870 0.092 0.000 1.073 39 L CA 1.670 56.632 54.840 0.203 0.000 0.745 39 L CB -0.321 41.762 42.059 0.040 0.000 0.894 39 L HN 0.107 nan 8.230 nan 0.000 0.432 40 M N -1.410 118.236 119.600 0.077 0.000 2.117 40 M HA -0.213 4.268 4.480 0.002 0.000 0.262 40 M C 2.052 178.384 176.300 0.052 0.000 1.065 40 M CA 2.215 57.549 55.300 0.057 0.000 1.114 40 M CB -0.557 32.070 32.600 0.045 0.000 1.361 40 M HN 0.287 nan 8.290 nan 0.000 0.408 41 T N 1.049 115.638 114.554 0.058 0.000 2.684 41 T HA -0.165 4.186 4.350 0.002 0.000 0.267 41 T C 1.646 176.372 174.700 0.043 0.000 1.036 41 T CA 1.305 63.434 62.100 0.048 0.000 1.148 41 T CB -0.329 68.571 68.868 0.052 0.000 0.863 41 T HN 0.235 nan 8.240 nan 0.000 0.436 42 L N 0.790 122.044 121.223 0.052 0.000 2.012 42 L HA -0.013 4.328 4.340 0.002 0.000 0.210 42 L C 2.348 179.223 176.870 0.009 0.000 1.073 42 L CA 1.775 56.633 54.840 0.030 0.000 0.748 42 L CB -0.579 41.505 42.059 0.042 0.000 0.891 42 L HN 0.282 nan 8.230 nan 0.000 0.431 43 M N -1.705 117.904 119.600 0.014 0.000 2.117 43 M HA -0.238 4.243 4.480 0.002 0.000 0.262 43 M C 2.091 178.412 176.300 0.035 0.000 1.065 43 M CA 1.936 57.253 55.300 0.029 0.000 1.114 43 M CB -0.315 32.325 32.600 0.068 0.000 1.361 43 M HN 0.275 nan 8.290 nan 0.000 0.408 44 M N -1.081 118.539 119.600 0.033 0.000 2.595 44 M HA -0.013 4.468 4.480 0.002 0.000 0.248 44 M C 1.739 178.053 176.300 0.023 0.000 1.119 44 M CA 0.553 55.870 55.300 0.029 0.000 1.079 44 M CB -0.068 32.549 32.600 0.028 0.000 1.472 44 M HN 0.098 nan 8.290 nan 0.000 0.501 45 S N 0.285 115.998 115.700 0.022 0.000 2.436 45 S HA 0.082 4.553 4.470 0.002 0.000 0.228 45 S C 1.558 176.167 174.600 0.016 0.000 1.014 45 S CA 0.876 59.086 58.200 0.018 0.000 0.950 45 S CB -0.211 62.999 63.200 0.017 0.000 0.784 45 S HN 0.722 nan 8.310 nan 0.000 0.504 46 G N 2.871 111.681 108.800 0.017 0.000 2.249 46 G HA2 -0.215 3.746 3.960 0.002 0.000 0.273 46 G HA3 -0.215 3.746 3.960 0.002 0.000 0.273 46 G C -0.596 174.312 174.900 0.012 0.000 1.036 46 G CA 0.051 45.160 45.100 0.015 0.000 0.824 46 G HN 0.440 nan 8.290 nan 0.000 0.504 47 D N 0.237 120.644 120.400 0.012 0.000 2.424 47 D HA 0.169 4.810 4.640 0.002 0.000 0.244 47 D C 0.794 177.102 176.300 0.013 0.000 1.134 47 D CA 0.302 54.310 54.000 0.013 0.000 0.881 47 D CB 0.962 41.770 40.800 0.013 0.000 1.191 47 D HN 0.215 nan 8.370 nan 0.000 0.445 48 K N 0.659 121.066 120.400 0.012 0.000 2.350 48 K HA 0.168 4.489 4.320 0.002 0.000 0.279 48 K C 0.921 177.531 176.600 0.016 0.000 1.027 48 K CA 0.201 56.490 56.287 0.003 0.000 0.969 48 K CB 0.751 33.252 32.500 0.002 0.000 0.954 48 K HN 0.666 nan 8.250 nan 0.000 0.474 49 G N 3.172 111.965 108.800 -0.012 0.000 2.168 49 G HA2 -0.211 3.750 3.960 0.002 0.000 0.263 49 G HA3 -0.211 3.750 3.960 0.002 0.000 0.263 49 G C -0.041 174.961 174.900 0.169 0.000 0.977 49 G CA 0.237 45.365 45.100 0.047 0.000 0.659 49 G HN 0.456 nan 8.290 nan 0.000 0.533 50 I N 0.233 120.861 120.570 0.097 0.000 2.509 50 I HA 0.825 4.996 4.170 0.002 0.000 0.293 50 I C 0.054 176.203 176.117 0.053 0.000 1.020 50 I CA -1.334 60.017 61.300 0.084 0.000 1.088 50 I CB 1.698 39.723 38.000 0.042 0.000 1.267 50 I HN 0.205 nan 8.210 nan 0.000 0.430 51 S N 3.980 119.707 115.700 0.044 0.000 2.537 51 S HA 0.939 5.410 4.470 0.002 0.000 0.271 51 S C -1.708 172.853 174.600 -0.065 0.000 1.148 51 S CA -0.229 57.953 58.200 -0.030 0.000 0.868 51 S CB 1.740 64.970 63.200 0.050 0.000 1.115 51 S HN 1.044 nan 8.310 nan 0.000 0.461 52 A N 2.654 125.310 122.820 -0.274 0.000 2.582 52 A HA 0.811 5.132 4.320 0.002 0.000 0.297 52 A C -2.031 175.232 177.584 -0.534 0.000 1.059 52 A CA -0.528 51.430 52.037 -0.132 0.000 0.705 52 A CB 0.744 19.866 19.000 0.204 0.000 1.279 52 A HN 0.728 nan 8.150 nan 0.000 0.404 53 F N 0.538 120.486 119.950 -0.004 0.000 2.626 53 F HA 0.698 5.225 4.527 0.001 0.000 0.311 53 F C -2.478 172.993 175.800 -0.550 0.000 1.088 53 F CA -1.934 55.835 58.000 -0.385 0.000 0.949 53 F CB 2.371 41.224 39.000 -0.244 0.000 1.322 53 F HN 0.285 nan 8.300 nan 0.000 0.461 54 P HA 0.151 nan 4.420 nan 0.000 0.274 54 P C -0.758 176.405 177.300 -0.228 0.000 1.256 54 P CA -0.383 62.261 63.100 -0.760 0.000 0.795 54 P CB 0.613 31.815 31.700 -0.831 0.000 1.038 55 E N -0.056 120.092 120.200 -0.087 0.000 2.343 55 E HA 0.045 4.396 4.350 0.002 0.000 0.269 55 E C 1.259 177.823 176.600 -0.060 0.000 1.047 55 E CA 0.145 56.528 56.400 -0.029 0.000 0.874 55 E CB 0.611 30.330 29.700 0.032 0.000 1.033 55 E HN 0.420 nan 8.360 nan 0.000 0.409 56 S N 1.505 117.172 115.700 -0.055 0.000 2.419 56 S HA -0.193 4.278 4.470 0.002 0.000 0.235 56 S C 0.912 175.494 174.600 -0.031 0.000 1.019 56 S CA 1.570 59.734 58.200 -0.059 0.000 0.982 56 S CB -0.114 63.053 63.200 -0.056 0.000 0.789 56 S HN 0.530 nan 8.310 nan 0.000 0.490 57 D N 0.498 120.895 120.400 -0.005 0.000 2.360 57 D HA 0.115 4.756 4.640 0.002 0.000 0.210 57 D C 0.263 176.592 176.300 0.047 0.000 1.047 57 D CA -0.104 53.906 54.000 0.018 0.000 0.854 57 D CB -0.678 40.137 40.800 0.025 0.000 0.936 57 D HN 0.618 nan 8.370 nan 0.000 0.514 58 N N 0.249 118.979 118.700 0.050 0.000 2.594 58 N HA 0.095 4.836 4.740 0.002 0.000 0.280 58 N C -0.196 175.360 175.510 0.076 0.000 1.156 58 N CA -0.460 52.659 53.050 0.116 0.000 0.831 58 N CB 1.048 39.627 38.487 0.153 0.000 1.379 58 N HN -0.168 nan 8.380 nan 0.000 0.536 59 L N 3.379 124.590 121.223 -0.019 0.000 2.456 59 L HA 0.163 4.504 4.340 0.002 0.000 0.224 59 L C 0.359 177.106 176.870 -0.206 0.000 1.148 59 L CA 1.558 56.263 54.840 -0.225 0.000 0.825 59 L CB -0.324 41.485 42.059 -0.417 0.000 0.937 59 L HN 0.606 nan 8.230 nan 0.000 0.450 60 F N -0.869 119.220 119.950 0.231 0.000 2.660 60 F HA 0.244 4.772 4.527 0.001 0.000 0.302 60 F C 0.891 176.944 175.800 0.420 0.000 1.103 60 F CA -0.160 58.019 58.000 0.300 0.000 1.340 60 F CB -0.021 39.091 39.000 0.186 0.000 1.048 60 F HN -0.110 nan 8.300 nan 0.000 0.551 61 K N 0.155 120.875 120.400 0.534 0.000 2.541 61 K HA 0.333 4.654 4.320 0.002 0.000 0.250 61 K C -1.806 175.116 176.600 0.537 0.000 0.950 61 K CA -0.484 56.064 56.287 0.435 0.000 0.805 61 K CB 1.261 33.910 32.500 0.248 0.000 1.166 61 K HN -0.085 nan 8.250 nan 0.000 0.430 62 W N 2.352 123.733 121.300 0.135 0.000 2.799 62 W HA 0.559 5.220 4.660 0.001 0.000 0.349 62 W C -0.822 175.733 176.519 0.060 0.000 1.100 62 W CA -0.784 56.627 57.345 0.110 0.000 1.174 62 W CB 1.642 31.192 29.460 0.151 0.000 1.427 62 W HN 0.082 nan 8.180 nan 0.000 0.547 63 V N 1.813 121.906 119.914 0.300 0.000 2.540 63 V HA 0.923 5.044 4.120 0.002 0.000 0.302 63 V C 0.141 176.346 176.094 0.185 0.000 1.035 63 V CA -0.724 61.687 62.300 0.185 0.000 0.873 63 V CB 1.256 33.161 31.823 0.136 0.000 0.992 63 V HN 0.654 nan 8.190 nan 0.000 0.428 64 G N 2.135 111.007 108.800 0.120 0.000 2.658 64 G HA2 0.734 4.695 3.960 0.002 0.000 0.292 64 G HA3 0.734 4.695 3.960 0.002 0.000 0.292 64 G C -1.045 173.899 174.900 0.073 0.000 1.320 64 G CA -0.536 44.621 45.100 0.096 0.000 0.933 64 G HN 0.553 nan 8.290 nan 0.000 0.476 65 T N 0.198 114.801 114.554 0.083 0.000 2.881 65 T HA 0.587 4.938 4.350 0.002 0.000 0.290 65 T C -1.059 173.710 174.700 0.114 0.000 1.000 65 T CA -0.112 62.045 62.100 0.095 0.000 0.978 65 T CB 1.477 70.416 68.868 0.119 0.000 0.997 65 T HN 0.311 nan 8.240 nan 0.000 0.443 66 I N 2.657 123.294 120.570 0.112 0.000 2.582 66 I HA 0.358 4.529 4.170 0.002 0.000 0.292 66 I C -0.184 176.019 176.117 0.143 0.000 1.066 66 I CA -0.609 60.786 61.300 0.159 0.000 1.053 66 I CB 1.839 39.913 38.000 0.124 0.000 1.241 66 I HN 0.614 nan 8.210 nan 0.000 0.421 67 H N 3.244 122.407 119.070 0.155 0.000 2.472 67 H HA 0.507 5.064 4.556 0.002 0.000 0.338 67 H C 0.243 175.676 175.328 0.174 0.000 1.133 67 H CA -0.799 55.343 56.048 0.157 0.000 1.216 67 H CB 1.934 31.757 29.762 0.102 0.000 1.497 67 H HN 0.797 nan 8.280 nan 0.000 0.500 68 G N 0.873 109.860 108.800 0.310 0.000 2.491 68 G HA2 0.278 4.239 3.960 0.002 0.000 0.238 68 G HA3 0.278 4.239 3.960 0.002 0.000 0.238 68 G C 0.111 175.145 174.900 0.224 0.000 1.277 68 G CA -0.223 45.052 45.100 0.292 0.000 0.851 68 G HN 0.726 nan 8.290 nan 0.000 0.573 69 A N 1.108 124.038 122.820 0.184 0.000 2.462 69 A HA 0.612 4.933 4.320 0.002 0.000 0.243 69 A C 1.074 178.735 177.584 0.128 0.000 1.076 69 A CA 0.303 52.421 52.037 0.135 0.000 0.773 69 A CB 0.087 19.152 19.000 0.109 0.000 1.010 69 A HN 1.972 nan 8.150 nan 0.000 0.493 70 A N 1.217 124.094 122.820 0.094 0.000 2.531 70 A HA 0.474 4.795 4.320 0.002 0.000 0.236 70 A C 1.634 179.262 177.584 0.073 0.000 1.062 70 A CA 0.848 52.931 52.037 0.077 0.000 0.760 70 A CB -0.623 18.409 19.000 0.053 0.000 0.995 70 A HN 2.760 nan 8.150 nan 0.000 0.501 71 G N 1.053 109.892 108.800 0.065 0.000 2.195 71 G HA2 -0.157 3.804 3.960 0.002 0.000 0.246 71 G HA3 -0.157 3.804 3.960 0.002 0.000 0.246 71 G C 0.573 175.514 174.900 0.069 0.000 0.984 71 G CA 1.158 46.291 45.100 0.055 0.000 0.633 71 G HN 2.186 nan 8.290 nan 0.000 0.525 72 T N -2.155 112.463 114.554 0.107 0.000 2.948 72 T HA 0.644 4.995 4.350 0.002 0.000 0.285 72 T C 1.712 176.485 174.700 0.122 0.000 1.019 72 T CA 0.499 62.687 62.100 0.146 0.000 1.013 72 T CB 1.786 70.803 68.868 0.248 0.000 1.117 72 T HN 1.345 nan 8.240 nan 0.000 0.533 73 V N -1.351 118.617 119.914 0.089 0.000 3.078 73 V HA 0.064 4.185 4.120 0.002 0.000 0.265 73 V C 1.304 177.346 176.094 -0.087 0.000 1.122 73 V CA 0.799 63.084 62.300 -0.025 0.000 1.141 73 V CB -1.799 29.970 31.823 -0.090 0.000 0.735 73 V HN 0.868 nan 8.190 nan 0.000 0.498 74 Y N 2.018 122.435 120.300 0.194 0.000 2.468 74 Y HA 0.289 4.840 4.550 0.001 0.000 0.268 74 Y C 1.393 177.372 175.900 0.131 0.000 1.177 74 Y CA -0.616 57.604 58.100 0.199 0.000 1.265 74 Y CB -0.161 38.456 38.460 0.261 0.000 1.103 74 Y HN 0.535 nan 8.280 nan 0.000 0.522 75 E N -0.019 120.294 120.200 0.188 0.000 2.413 75 E HA -0.057 4.294 4.350 0.002 0.000 0.263 75 E C -0.310 176.342 176.600 0.088 0.000 1.015 75 E CA 0.441 56.925 56.400 0.139 0.000 0.916 75 E CB 0.411 30.168 29.700 0.096 0.000 0.947 75 E HN 0.263 nan 8.360 nan 0.000 0.440 76 D N 0.541 121.002 120.400 0.101 0.000 2.946 76 D HA -0.170 4.471 4.640 0.002 0.000 0.202 76 D C -0.328 175.974 176.300 0.002 0.000 1.068 76 D CA 1.004 55.046 54.000 0.071 0.000 1.011 76 D CB -1.275 39.544 40.800 0.032 0.000 1.105 76 D HN 0.437 nan 8.370 nan 0.000 0.425 77 L N 0.294 121.493 121.223 -0.040 0.000 2.331 77 L HA 0.612 4.953 4.340 0.002 0.000 0.275 77 L C 0.845 177.583 176.870 -0.219 0.000 1.022 77 L CA -0.914 53.742 54.840 -0.307 0.000 0.812 77 L CB 1.815 43.598 42.059 -0.460 0.000 1.257 77 L HN -0.041 nan 8.230 nan 0.000 0.435 78 R N 1.108 121.387 120.500 -0.368 0.000 2.750 78 R HA 0.695 5.036 4.340 0.002 0.000 0.281 78 R C -1.984 174.039 176.300 -0.462 0.000 0.972 78 R CA -0.825 55.022 56.100 -0.421 0.000 0.912 78 R CB 1.546 31.472 30.300 -0.624 0.000 1.187 78 R HN 0.391 nan 8.270 nan 0.000 0.464 79 Y N 0.468 120.819 120.300 0.087 0.000 2.492 79 Y HA 0.416 4.967 4.550 0.001 0.000 0.346 79 Y C -0.345 175.633 175.900 0.130 0.000 0.997 79 Y CA -1.056 57.175 58.100 0.219 0.000 1.025 79 Y CB 2.669 41.397 38.460 0.448 0.000 1.263 79 Y HN 0.378 nan 8.280 nan 0.000 0.454 80 K N 2.919 123.480 120.400 0.268 0.000 2.130 80 K HA 0.735 5.056 4.320 0.002 0.000 0.268 80 K C -1.462 175.200 176.600 0.103 0.000 0.983 80 K CA -0.649 55.727 56.287 0.147 0.000 0.893 80 K CB 1.349 33.919 32.500 0.116 0.000 1.066 80 K HN 0.467 nan 8.250 nan 0.000 0.450 81 L N 0.702 121.923 121.223 -0.004 0.000 2.393 81 L HA 0.340 4.681 4.340 0.002 0.000 0.260 81 L C -0.437 176.402 176.870 -0.052 0.000 1.002 81 L CA -0.569 54.199 54.840 -0.121 0.000 0.818 81 L CB 2.211 44.075 42.059 -0.325 0.000 1.369 81 L HN 0.674 nan 8.230 nan 0.000 0.412 82 S N 1.274 116.934 115.700 -0.066 0.000 2.549 82 S HA 0.910 5.381 4.470 0.002 0.000 0.297 82 S C -0.923 173.617 174.600 -0.100 0.000 1.115 82 S CA -0.703 57.481 58.200 -0.027 0.000 1.059 82 S CB 1.413 64.609 63.200 -0.008 0.000 1.046 82 S HN 0.369 nan 8.310 nan 0.000 0.506 83 L N 1.806 122.983 121.223 -0.076 0.000 2.406 83 L HA 0.531 4.872 4.340 0.002 0.000 0.272 83 L C -0.429 176.264 176.870 -0.294 0.000 0.980 83 L CA -0.138 54.536 54.840 -0.277 0.000 0.831 83 L CB 1.912 43.782 42.059 -0.314 0.000 1.253 83 L HN 0.789 nan 8.230 nan 0.000 0.406 84 E N 3.206 123.139 120.200 -0.445 0.000 2.199 84 E HA 0.475 4.826 4.350 0.002 0.000 0.265 84 E C -1.441 174.838 176.600 -0.536 0.000 0.882 84 E CA -0.590 55.642 56.400 -0.280 0.000 0.759 84 E CB 1.976 31.598 29.700 -0.130 0.000 1.148 84 E HN 0.231 nan 8.360 nan 0.000 0.412 85 F N 4.417 124.292 119.950 -0.124 0.000 2.334 85 F HA 0.274 4.802 4.527 0.002 0.000 0.367 85 F C -1.681 174.102 175.800 -0.028 0.000 1.115 85 F CA -2.101 55.779 58.000 -0.200 0.000 1.116 85 F CB 0.607 39.411 39.000 -0.327 0.000 1.230 85 F HN 0.232 nan 8.300 nan 0.000 0.484 86 P HA 0.089 nan 4.420 nan 0.000 0.274 86 P C 0.613 177.958 177.300 0.075 0.000 1.256 86 P CA -0.241 62.881 63.100 0.036 0.000 0.795 86 P CB 1.101 32.794 31.700 -0.011 0.000 1.038 87 S N -0.321 115.382 115.700 0.005 0.000 2.400 87 S HA -0.125 4.346 4.470 0.002 0.000 0.232 87 S C 2.058 176.701 174.600 0.071 0.000 1.025 87 S CA 1.327 59.523 58.200 -0.006 0.000 0.993 87 S CB -1.723 61.456 63.200 -0.035 0.000 0.808 87 S HN 0.705 nan 8.310 nan 0.000 0.478 88 G N -0.303 108.554 108.800 0.095 0.000 2.848 88 G HA2 0.085 4.046 3.960 0.002 0.000 0.208 88 G HA3 0.085 4.046 3.960 0.002 0.000 0.208 88 G C 0.194 175.221 174.900 0.213 0.000 1.152 88 G CA -0.278 44.901 45.100 0.132 0.000 0.789 88 G HN 0.608 nan 8.290 nan 0.000 0.531 89 Y N 2.135 122.507 120.300 0.120 0.000 2.397 89 Y HA 0.294 4.845 4.550 0.002 0.000 0.335 89 Y C -1.027 175.012 175.900 0.230 0.000 1.213 89 Y CA -1.893 56.319 58.100 0.187 0.000 1.391 89 Y CB 1.451 40.054 38.460 0.238 0.000 1.293 89 Y HN -0.044 nan 8.280 nan 0.000 0.557 90 P HA -0.074 nan 4.420 nan 0.000 0.255 90 P C 0.708 178.092 177.300 0.139 0.000 1.248 90 P CA 0.775 63.428 63.100 -0.744 0.000 0.807 90 P CB -0.139 31.103 31.700 -0.763 0.000 1.150 91 Y N 2.005 122.329 120.300 0.041 0.000 2.200 91 Y HA -0.078 4.473 4.550 0.001 0.000 0.290 91 Y C 0.477 176.512 175.900 0.224 0.000 1.137 91 Y CA 1.060 59.236 58.100 0.127 0.000 1.163 91 Y CB -0.169 38.322 38.460 0.053 0.000 0.988 91 Y HN -0.036 nan 8.280 nan 0.000 0.518 92 N N 0.214 119.040 118.700 0.211 0.000 2.473 92 N HA 0.466 5.207 4.740 0.002 0.000 0.291 92 N C -0.876 174.429 175.510 -0.343 0.000 1.083 92 N CA -0.177 52.866 53.050 -0.011 0.000 0.951 92 N CB 1.345 39.860 38.487 0.046 0.000 1.164 92 N HN 0.241 nan 8.380 nan 0.000 0.480 93 A N 2.179 124.506 122.820 -0.822 0.000 2.366 93 A HA 0.344 4.665 4.320 0.002 0.000 0.249 93 A C -2.012 175.118 177.584 -0.757 0.000 1.084 93 A CA -0.883 50.271 52.037 -1.471 0.000 0.794 93 A CB -0.180 18.121 19.000 -1.166 0.000 1.034 93 A HN 0.511 nan 8.150 nan 0.000 0.491 94 P HA 0.232 nan 4.420 nan 0.000 0.276 94 P C -0.524 176.442 177.300 -0.558 0.000 1.252 94 P CA -0.106 62.551 63.100 -0.738 0.000 0.802 94 P CB 0.579 31.542 31.700 -1.228 0.000 1.035 95 T N 0.828 115.104 114.554 -0.464 0.000 2.744 95 T HA 0.343 4.694 4.350 0.002 0.000 0.291 95 T C -0.096 174.408 174.700 -0.326 0.000 0.957 95 T CA -0.219 61.692 62.100 -0.315 0.000 1.002 95 T CB 0.197 68.936 68.868 -0.215 0.000 0.919 95 T HN 0.085 nan 8.240 nan 0.000 0.468 96 V N 5.178 124.927 119.914 -0.274 0.000 2.487 96 V HA 0.560 4.681 4.120 0.002 0.000 0.298 96 V C -0.196 175.778 176.094 -0.199 0.000 1.028 96 V CA -0.855 61.288 62.300 -0.263 0.000 0.860 96 V CB 1.688 33.341 31.823 -0.283 0.000 0.991 96 V HN 0.764 nan 8.190 nan 0.000 0.427 97 K N 3.457 123.747 120.400 -0.182 0.000 2.508 97 K HA 0.619 4.940 4.320 0.002 0.000 0.260 97 K C -1.386 175.137 176.600 -0.128 0.000 0.949 97 K CA -0.704 55.521 56.287 -0.104 0.000 0.834 97 K CB 2.539 35.021 32.500 -0.030 0.000 1.365 97 K HN 0.373 nan 8.250 nan 0.000 0.437 98 F N 2.061 121.988 119.950 -0.037 0.000 2.443 98 F HA 0.115 4.643 4.527 0.001 0.000 0.353 98 F C 1.369 177.189 175.800 0.034 0.000 1.101 98 F CA 0.003 58.002 58.000 -0.001 0.000 1.226 98 F CB 0.514 39.503 39.000 -0.019 0.000 1.140 98 F HN 0.362 nan 8.300 nan 0.000 0.557 99 L N 1.170 122.526 121.223 0.221 0.000 2.408 99 L HA 0.095 4.436 4.340 0.002 0.000 0.215 99 L C 0.671 177.656 176.870 0.191 0.000 1.081 99 L CA 0.509 55.444 54.840 0.159 0.000 0.840 99 L CB -0.088 42.035 42.059 0.106 0.000 1.002 99 L HN 0.484 nan 8.230 nan 0.000 0.468 100 T N 1.675 116.403 114.554 0.290 0.000 2.806 100 T HA 0.267 4.618 4.350 0.002 0.000 0.290 100 T C -2.339 172.553 174.700 0.321 0.000 0.966 100 T CA -1.131 61.137 62.100 0.280 0.000 1.060 100 T CB 1.298 70.384 68.868 0.364 0.000 0.927 100 T HN -0.154 nan 8.240 nan 0.000 0.485 101 P HA 0.133 nan 4.420 nan 0.000 0.262 101 P C -0.777 176.676 177.300 0.256 0.000 1.182 101 P CA -0.247 62.959 63.100 0.177 0.000 0.761 101 P CB 0.255 32.029 31.700 0.124 0.000 0.795 102 C N 6.097 125.437 119.300 0.066 0.000 2.346 102 C HA 0.429 4.890 4.460 0.002 0.000 0.326 102 C C -0.960 174.057 174.990 0.045 0.000 1.224 102 C CA -0.795 58.159 59.018 -0.106 0.000 1.408 102 C CB -0.838 26.259 27.740 -1.072 0.000 2.089 102 C HN 0.583 nan 8.230 nan 0.000 0.456 103 Y N 7.125 127.523 120.300 0.162 0.000 2.383 103 Y HA 0.590 5.140 4.550 0.001 0.000 0.344 103 Y C 0.021 176.131 175.900 0.350 0.000 0.986 103 Y CA 0.519 58.744 58.100 0.209 0.000 1.175 103 Y CB -0.105 38.495 38.460 0.233 0.000 1.152 103 Y HN 0.851 nan 8.280 nan 0.000 0.511 104 H N 7.019 125.922 119.070 -0.278 0.000 3.094 104 H HA 0.198 4.755 4.556 0.001 0.000 0.335 104 H C -2.655 172.515 175.328 -0.263 0.000 1.254 104 H CA -1.588 54.374 56.048 -0.144 0.000 1.240 104 H CB 2.575 32.198 29.762 -0.231 0.000 1.936 104 H HN 0.340 nan 8.280 nan 0.000 0.536 105 P HA -0.089 nan 4.420 nan 0.000 0.216 105 P C 0.058 177.271 177.300 -0.145 0.000 1.150 105 P CA 1.736 64.601 63.100 -0.391 0.000 0.843 105 P CB 0.220 31.580 31.700 -0.566 0.000 0.787 106 N N -1.690 117.074 118.700 0.106 0.000 2.251 106 N HA 0.160 4.901 4.740 0.002 0.000 0.217 106 N C -0.820 174.712 175.510 0.037 0.000 1.124 106 N CA -0.170 52.926 53.050 0.076 0.000 0.843 106 N CB 0.504 39.031 38.487 0.068 0.000 1.024 106 N HN -0.057 nan 8.380 nan 0.000 0.501 107 V N 0.863 120.789 119.914 0.019 0.000 2.735 107 V HA 0.278 4.399 4.120 0.002 0.000 0.310 107 V C -0.471 175.610 176.094 -0.022 0.000 1.061 107 V CA -0.994 61.283 62.300 -0.038 0.000 0.913 107 V CB 1.978 33.685 31.823 -0.194 0.000 1.005 107 V HN 0.183 nan 8.190 nan 0.000 0.428 108 D N 1.426 121.828 120.400 0.003 0.000 2.564 108 D HA 0.221 4.862 4.640 0.002 0.000 0.273 108 D C 1.304 177.623 176.300 0.031 0.000 1.192 108 D CA 0.301 54.309 54.000 0.014 0.000 1.080 108 D CB 0.626 41.435 40.800 0.015 0.000 1.160 108 D HN 0.554 nan 8.370 nan 0.000 0.607 109 T N -3.247 111.330 114.554 0.039 0.000 3.007 109 T HA -0.129 4.222 4.350 0.002 0.000 0.270 109 T C 1.146 175.877 174.700 0.050 0.000 1.107 109 T CA 0.847 62.977 62.100 0.050 0.000 1.118 109 T CB -0.215 68.680 68.868 0.046 0.000 0.889 109 T HN 0.273 nan 8.240 nan 0.000 0.506 110 Q N 0.551 120.378 119.800 0.044 0.000 2.360 110 Q HA 0.307 4.648 4.340 0.002 0.000 0.202 110 Q C 1.777 177.816 176.000 0.065 0.000 0.915 110 Q CA 0.703 56.533 55.803 0.045 0.000 0.943 110 Q CB 0.396 29.151 28.738 0.030 0.000 1.064 110 Q HN 0.789 nan 8.270 nan 0.000 0.511 111 G N 1.379 110.228 108.800 0.082 0.000 2.157 111 G HA2 -0.261 3.700 3.960 0.002 0.000 0.239 111 G HA3 -0.261 3.700 3.960 0.002 0.000 0.239 111 G C -0.038 174.945 174.900 0.137 0.000 0.982 111 G CA 0.051 45.240 45.100 0.147 0.000 0.650 111 G HN 0.412 nan 8.290 nan 0.000 0.527 112 N N -0.185 118.556 118.700 0.069 0.000 2.479 112 N HA 0.526 5.267 4.740 0.002 0.000 0.257 112 N C 0.104 175.644 175.510 0.051 0.000 1.232 112 N CA 0.235 53.307 53.050 0.038 0.000 0.920 112 N CB 0.723 39.216 38.487 0.011 0.000 1.105 112 N HN 0.325 nan 8.380 nan 0.000 0.444 113 I N 0.469 121.053 120.570 0.024 0.000 2.406 113 I HA 0.164 4.335 4.170 0.002 0.000 0.290 113 I C -0.141 175.967 176.117 -0.014 0.000 0.999 113 I CA -0.604 60.708 61.300 0.020 0.000 1.124 113 I CB 1.872 39.879 38.000 0.012 0.000 1.289 113 I HN 0.378 nan 8.210 nan 0.000 0.441 114 S N 7.287 122.977 115.700 -0.017 0.000 2.409 114 S HA 0.570 5.041 4.470 0.002 0.000 0.308 114 S C -0.878 173.703 174.600 -0.030 0.000 1.080 114 S CA -0.400 57.786 58.200 -0.023 0.000 1.081 114 S CB -0.091 63.096 63.200 -0.023 0.000 1.009 114 S HN 0.421 nan 8.310 nan 0.000 0.502 115 L N 6.151 127.357 121.223 -0.028 0.000 2.528 115 L HA 0.452 4.793 4.340 0.002 0.000 0.267 115 L C 0.690 177.558 176.870 -0.004 0.000 0.961 115 L CA -0.445 54.378 54.840 -0.029 0.000 0.866 115 L CB 1.591 43.623 42.059 -0.045 0.000 1.248 115 L HN 0.632 nan 8.230 nan 0.000 0.404 116 D N 4.392 124.793 120.400 0.001 0.000 2.133 116 D HA -0.311 4.330 4.640 0.002 0.000 0.192 116 D C 1.608 177.954 176.300 0.076 0.000 1.001 116 D CA 2.488 56.504 54.000 0.027 0.000 0.844 116 D CB -0.590 40.221 40.800 0.017 0.000 0.944 116 D HN 0.743 nan 8.370 nan 0.000 0.447 117 I N -2.413 118.206 120.570 0.082 0.000 2.700 117 I HA -0.082 4.089 4.170 0.002 0.000 0.261 117 I C 1.991 178.298 176.117 0.317 0.000 1.219 117 I CA 0.932 62.346 61.300 0.189 0.000 1.463 117 I CB -0.349 37.685 38.000 0.056 0.000 1.092 117 I HN -0.051 nan 8.210 nan 0.000 0.452 118 L N -0.101 121.221 121.223 0.166 0.000 2.567 118 L HA 0.208 4.549 4.340 0.002 0.000 0.225 118 L C 1.981 178.884 176.870 0.054 0.000 1.119 118 L CA 0.367 55.270 54.840 0.106 0.000 0.871 118 L CB -0.198 41.851 42.059 -0.017 0.000 1.036 118 L HN 0.248 nan 8.230 nan 0.000 0.459 119 K N -0.417 120.038 120.400 0.090 0.000 3.857 119 K HA 0.073 4.394 4.320 0.002 0.000 0.259 119 K C 1.548 178.199 176.600 0.086 0.000 1.373 119 K CA -0.019 56.298 56.287 0.050 0.000 1.484 119 K CB -0.017 32.492 32.500 0.015 0.000 2.418 119 K HN -0.079 nan 8.250 nan 0.000 0.500 120 E N 1.766 122.002 120.200 0.060 0.000 2.150 120 E HA -0.143 4.208 4.350 0.002 0.000 0.193 120 E C 0.732 177.372 176.600 0.068 0.000 0.985 120 E CA 1.315 57.745 56.400 0.050 0.000 0.814 120 E CB 0.065 29.780 29.700 0.026 0.000 0.752 120 E HN 0.082 nan 8.360 nan 0.000 0.466 121 K N 0.729 121.189 120.400 0.099 0.000 2.493 121 K HA 0.068 4.389 4.320 0.002 0.000 0.207 121 K C 0.072 176.774 176.600 0.171 0.000 1.033 121 K CA -0.403 55.943 56.287 0.099 0.000 1.161 121 K CB -0.245 32.307 32.500 0.087 0.000 0.873 121 K HN 0.281 nan 8.250 nan 0.000 0.491 122 W N 2.116 123.434 121.300 0.030 0.000 2.251 122 W HA 0.087 4.749 4.660 0.003 0.000 0.327 122 W C -0.602 175.854 176.519 -0.104 0.000 1.361 122 W CA 0.512 57.888 57.345 0.052 0.000 1.234 122 W CB 0.683 30.146 29.460 0.006 0.000 1.212 122 W HN -0.053 nan 8.180 nan 0.000 0.557 123 S N 4.352 119.228 115.700 -1.373 0.000 2.502 123 S HA 0.531 5.002 4.470 0.002 0.000 0.304 123 S C 0.667 174.216 174.600 -1.753 0.000 1.097 123 S CA -0.041 57.305 58.200 -1.423 0.000 1.045 123 S CB 1.680 64.015 63.200 -1.442 0.000 1.019 123 S HN 0.689 nan 8.310 nan 0.000 0.481 124 A N 4.460 126.719 122.820 -0.935 0.000 2.225 124 A HA 0.099 4.420 4.320 0.002 0.000 0.215 124 A C 1.534 178.870 177.584 -0.414 0.000 1.164 124 A CA 0.974 52.735 52.037 -0.461 0.000 0.710 124 A CB -0.610 18.299 19.000 -0.153 0.000 0.780 124 A HN 0.854 nan 8.150 nan 0.000 0.473 125 L N -1.391 119.493 121.223 -0.565 0.000 2.509 125 L HA 0.090 4.431 4.340 0.002 0.000 0.222 125 L C -0.001 176.717 176.870 -0.253 0.000 1.123 125 L CA -0.356 54.269 54.840 -0.359 0.000 0.856 125 L CB -0.246 41.609 42.059 -0.340 0.000 0.985 125 L HN 0.300 nan 8.230 nan 0.000 0.456 126 Y N 1.472 121.540 120.300 -0.387 0.000 2.346 126 Y HA 0.142 4.693 4.550 0.001 0.000 0.330 126 Y C 0.617 176.504 175.900 -0.021 0.000 1.178 126 Y CA -1.893 56.057 58.100 -0.250 0.000 1.331 126 Y CB 0.107 38.331 38.460 -0.394 0.000 1.253 126 Y HN 0.119 nan 8.280 nan 0.000 0.529 127 D N -0.411 120.114 120.400 0.208 0.000 2.487 127 D HA 0.224 4.865 4.640 0.002 0.000 0.262 127 D C 0.792 177.189 176.300 0.162 0.000 1.130 127 D CA -0.710 53.400 54.000 0.183 0.000 1.038 127 D CB 0.587 41.452 40.800 0.107 0.000 1.142 127 D HN 0.232 nan 8.370 nan 0.000 0.575 128 V N 0.051 120.016 119.914 0.086 0.000 2.392 128 V HA -0.235 3.886 4.120 0.002 0.000 0.249 128 V C 2.697 178.799 176.094 0.013 0.000 1.059 128 V CA 2.326 64.627 62.300 0.002 0.000 1.051 128 V CB -0.865 30.846 31.823 -0.186 0.000 0.658 128 V HN 0.645 nan 8.190 nan 0.000 0.455 129 R N -0.040 120.477 120.500 0.029 0.000 2.091 129 R HA -0.184 4.157 4.340 0.002 0.000 0.238 129 R C 2.320 178.616 176.300 -0.007 0.000 1.136 129 R CA 2.215 58.325 56.100 0.016 0.000 0.959 129 R CB -0.571 29.743 30.300 0.023 0.000 0.856 129 R HN 0.504 nan 8.270 nan 0.000 0.437 130 T N 1.179 115.728 114.554 -0.007 0.000 2.746 130 T HA -0.106 4.245 4.350 0.002 0.000 0.267 130 T C 1.811 176.448 174.700 -0.104 0.000 1.039 130 T CA 1.634 63.691 62.100 -0.073 0.000 1.142 130 T CB -0.131 68.676 68.868 -0.101 0.000 0.866 130 T HN 0.218 nan 8.240 nan 0.000 0.444 131 I N 0.646 121.190 120.570 -0.043 0.000 2.179 131 I HA -0.138 4.033 4.170 0.002 0.000 0.242 131 I C 2.255 178.328 176.117 -0.073 0.000 1.088 131 I CA 1.211 62.486 61.300 -0.041 0.000 1.357 131 I CB -0.388 37.623 38.000 0.019 0.000 1.051 131 I HN 0.203 nan 8.210 nan 0.000 0.409 132 L N 0.057 121.246 121.223 -0.057 0.000 2.046 132 L HA -0.216 4.125 4.340 0.002 0.000 0.208 132 L C 2.549 179.390 176.870 -0.049 0.000 1.077 132 L CA 1.309 56.114 54.840 -0.058 0.000 0.747 132 L CB -0.572 41.471 42.059 -0.028 0.000 0.896 132 L HN 0.268 nan 8.230 nan 0.000 0.432 133 L N -0.848 120.349 121.223 -0.043 0.000 2.046 133 L HA -0.196 4.145 4.340 0.002 0.000 0.208 133 L C 2.737 179.573 176.870 -0.057 0.000 1.077 133 L CA 1.076 55.894 54.840 -0.038 0.000 0.747 133 L CB -0.418 41.618 42.059 -0.037 0.000 0.896 133 L HN 0.204 nan 8.230 nan 0.000 0.432 134 S N -0.025 115.622 115.700 -0.088 0.000 2.368 134 S HA -0.119 4.352 4.470 0.002 0.000 0.225 134 S C 1.928 176.472 174.600 -0.094 0.000 1.030 134 S CA 1.220 59.358 58.200 -0.103 0.000 0.999 134 S CB -0.212 62.901 63.200 -0.144 0.000 0.844 134 S HN 0.295 nan 8.310 nan 0.000 0.459 135 I N 1.319 121.829 120.570 -0.100 0.000 2.353 135 I HA -0.185 3.986 4.170 0.002 0.000 0.248 135 I C 2.763 178.825 176.117 -0.091 0.000 1.119 135 I CA 1.049 62.281 61.300 -0.114 0.000 1.417 135 I CB -0.313 37.592 38.000 -0.158 0.000 1.078 135 I HN 0.341 nan 8.210 nan 0.000 0.421 136 Q N 0.373 120.141 119.800 -0.053 0.000 2.084 136 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 136 Q C 2.320 178.308 176.000 -0.021 0.000 0.978 136 Q CA 2.134 57.929 55.803 -0.013 0.000 0.844 136 Q CB -0.066 28.687 28.738 0.025 0.000 0.898 136 Q HN 0.388 nan 8.270 nan 0.000 0.426 137 S N -0.087 115.595 115.700 -0.030 0.000 2.382 137 S HA -0.143 4.328 4.470 0.002 0.000 0.228 137 S C 1.849 176.426 174.600 -0.038 0.000 1.027 137 S CA 1.000 59.188 58.200 -0.021 0.000 0.991 137 S CB -0.286 62.895 63.200 -0.030 0.000 0.823 137 S HN 0.478 nan 8.310 nan 0.000 0.469 138 L N 1.721 122.893 121.223 -0.085 0.000 2.083 138 L HA 0.068 4.409 4.340 0.002 0.000 0.209 138 L C 2.087 178.879 176.870 -0.131 0.000 1.083 138 L CA 1.526 56.297 54.840 -0.116 0.000 0.752 138 L CB -0.679 41.281 42.059 -0.164 0.000 0.899 138 L HN 0.382 nan 8.230 nan 0.000 0.433 139 L N -0.608 120.474 121.223 -0.234 0.000 1.990 139 L HA -0.217 4.124 4.340 0.002 0.000 0.213 139 L C 2.351 179.243 176.870 0.036 0.000 1.072 139 L CA 1.677 56.295 54.840 -0.370 0.000 0.755 139 L CB -1.309 40.477 42.059 -0.454 0.000 0.889 139 L HN 0.499 nan 8.230 nan 0.000 0.432 140 G N -1.592 107.287 108.800 0.132 0.000 2.623 140 G HA2 -0.100 3.861 3.960 0.002 0.000 0.214 140 G HA3 -0.100 3.861 3.960 0.002 0.000 0.214 140 G C 0.616 175.636 174.900 0.201 0.000 1.138 140 G CA -0.049 45.217 45.100 0.277 0.000 0.794 140 G HN 0.329 nan 8.290 nan 0.000 0.535 141 E N 0.994 121.219 120.200 0.040 0.000 3.132 141 E HA 0.231 4.582 4.350 0.002 0.000 0.241 141 E C -2.509 173.990 176.600 -0.168 0.000 1.196 141 E CA -1.784 54.596 56.400 -0.034 0.000 0.869 141 E CB 1.977 31.680 29.700 0.004 0.000 1.387 141 E HN 0.156 nan 8.360 nan 0.000 0.393 142 P HA 0.072 nan 4.420 nan 0.000 0.272 142 P C -0.591 176.506 177.300 -0.339 0.000 1.240 142 P CA -0.405 62.428 63.100 -0.444 0.000 0.791 142 P CB 0.767 31.864 31.700 -1.005 0.000 0.978 143 N N 0.745 119.307 118.700 -0.232 0.000 2.645 143 N HA 0.173 4.914 4.740 0.002 0.000 0.233 143 N C 1.022 176.412 175.510 -0.199 0.000 1.058 143 N CA -0.346 52.605 53.050 -0.166 0.000 0.942 143 N CB -0.649 37.777 38.487 -0.102 0.000 1.210 143 N HN 0.341 nan 8.380 nan 0.000 0.512 144 I N -1.578 118.853 120.570 -0.232 0.000 3.564 144 I HA 0.196 4.367 4.170 0.002 0.000 0.294 144 I C 0.996 177.045 176.117 -0.114 0.000 1.289 144 I CA 0.461 61.634 61.300 -0.211 0.000 1.325 144 I CB 0.162 38.026 38.000 -0.227 0.000 1.039 144 I HN 0.231 nan 8.210 nan 0.000 0.474 145 D N 1.287 121.633 120.400 -0.090 0.000 2.213 145 D HA -0.066 4.575 4.640 0.002 0.000 0.205 145 D C 1.040 177.310 176.300 -0.050 0.000 0.961 145 D CA 0.768 54.734 54.000 -0.056 0.000 0.853 145 D CB 0.387 41.161 40.800 -0.044 0.000 0.967 145 D HN 0.263 nan 8.370 nan 0.000 0.496 146 S N 0.540 116.205 115.700 -0.059 0.000 2.158 146 S HA 0.378 4.849 4.470 0.002 0.000 0.160 146 S C -2.709 171.857 174.600 -0.058 0.000 1.693 146 S CA -1.245 56.927 58.200 -0.047 0.000 1.251 146 S CB 0.692 63.869 63.200 -0.038 0.000 1.153 146 S HN 0.060 nan 8.310 nan 0.000 0.439 147 P HA 0.384 nan 4.420 nan 0.000 0.281 147 P C 0.346 177.619 177.300 -0.046 0.000 1.264 147 P CA -0.707 62.350 63.100 -0.072 0.000 0.824 147 P CB 1.359 33.005 31.700 -0.089 0.000 1.092 148 L N -0.510 120.686 121.223 -0.045 0.000 2.500 148 L HA 0.217 4.558 4.340 0.002 0.000 0.219 148 L C 1.052 177.908 176.870 -0.024 0.000 1.057 148 L CA 0.557 55.381 54.840 -0.026 0.000 0.854 148 L CB -0.137 41.911 42.059 -0.018 0.000 1.078 148 L HN 0.402 nan 8.230 nan 0.000 0.480 149 N N 0.179 118.850 118.700 -0.048 0.000 2.816 149 N HA 0.105 4.846 4.740 0.002 0.000 0.236 149 N C 0.638 176.122 175.510 -0.043 0.000 1.076 149 N CA 0.036 53.061 53.050 -0.043 0.000 0.902 149 N CB 1.109 39.534 38.487 -0.103 0.000 1.149 149 N HN -0.085 nan 8.380 nan 0.000 0.506 150 T N 0.837 115.393 114.554 0.002 0.000 2.759 150 T HA -0.203 4.148 4.350 0.002 0.000 0.269 150 T C 1.420 176.142 174.700 0.037 0.000 1.042 150 T CA 1.588 63.695 62.100 0.012 0.000 1.140 150 T CB -0.336 68.550 68.868 0.030 0.000 0.864 150 T HN 0.657 nan 8.240 nan 0.000 0.455 151 H N 1.512 120.574 119.070 -0.014 0.000 2.321 151 H HA 0.109 4.667 4.556 0.003 0.000 0.300 151 H C 2.223 177.562 175.328 0.018 0.000 1.087 151 H CA 1.616 57.667 56.048 0.004 0.000 1.319 151 H CB -0.555 29.214 29.762 0.013 0.000 1.379 151 H HN 0.300 nan 8.280 nan 0.000 0.501 152 A N 0.841 123.582 122.820 -0.132 0.000 1.898 152 A HA 0.005 4.326 4.320 0.002 0.000 0.216 152 A C 2.624 180.207 177.584 -0.001 0.000 1.181 152 A CA 1.535 53.452 52.037 -0.201 0.000 0.620 152 A CB -1.308 17.309 19.000 -0.638 0.000 0.819 152 A HN 0.623 nan 8.150 nan 0.000 0.442 153 A N -0.043 122.727 122.820 -0.085 0.000 1.940 153 A HA -0.198 4.123 4.320 0.002 0.000 0.219 153 A C 1.913 179.513 177.584 0.027 0.000 1.176 153 A CA 1.758 53.752 52.037 -0.072 0.000 0.631 153 A CB -0.489 18.452 19.000 -0.098 0.000 0.814 153 A HN 0.664 nan 8.150 nan 0.000 0.446 154 E N -0.926 119.274 120.200 -0.001 0.000 2.046 154 E HA -0.130 4.221 4.350 0.002 0.000 0.190 154 E C 1.871 178.494 176.600 0.039 0.000 0.982 154 E CA 1.064 57.470 56.400 0.010 0.000 0.800 154 E CB -0.239 29.450 29.700 -0.018 0.000 0.756 154 E HN 0.450 nan 8.360 nan 0.000 0.449 155 L N 1.162 122.388 121.223 0.005 0.000 2.275 155 L HA -0.117 4.224 4.340 0.002 0.000 0.215 155 L C 1.810 178.861 176.870 0.301 0.000 1.119 155 L CA 1.274 56.169 54.840 0.091 0.000 0.790 155 L CB -0.449 41.583 42.059 -0.044 0.000 0.919 155 L HN 0.364 nan 8.230 nan 0.000 0.443 156 W N 0.598 121.968 121.300 0.118 0.000 2.341 156 W HA -0.270 4.391 4.660 0.001 0.000 0.283 156 W C 1.894 178.354 176.519 -0.100 0.000 1.215 156 W CA 1.489 58.751 57.345 -0.138 0.000 1.211 156 W CB 0.014 29.287 29.460 -0.312 0.000 1.131 156 W HN 0.233 nan 8.180 nan 0.000 0.552 157 K N -0.381 120.031 120.400 0.020 0.000 2.283 157 K HA -0.139 4.182 4.320 0.002 0.000 0.202 157 K C 0.852 177.382 176.600 -0.117 0.000 1.048 157 K CA 0.690 56.948 56.287 -0.048 0.000 0.948 157 K CB -0.264 32.249 32.500 0.022 0.000 0.742 157 K HN -0.080 nan 8.250 nan 0.000 0.458 158 N N 0.794 119.444 118.700 -0.084 0.000 2.898 158 N HA 0.093 4.834 4.740 0.002 0.000 0.245 158 N C -2.142 173.320 175.510 -0.080 0.000 1.185 158 N CA -1.833 51.175 53.050 -0.069 0.000 0.879 158 N CB 1.121 39.601 38.487 -0.012 0.000 1.157 158 N HN -0.115 nan 8.380 nan 0.000 0.503 159 P HA -0.198 nan 4.420 nan 0.000 0.217 159 P C 1.237 178.503 177.300 -0.057 0.000 1.162 159 P CA 1.711 64.680 63.100 -0.220 0.000 0.901 159 P CB 0.149 31.672 31.700 -0.296 0.000 0.793 160 T N 0.181 114.705 114.554 -0.050 0.000 2.684 160 T HA -0.144 4.207 4.350 0.002 0.000 0.267 160 T C 2.105 176.811 174.700 0.011 0.000 1.036 160 T CA 2.114 64.203 62.100 -0.019 0.000 1.148 160 T CB -0.981 67.873 68.868 -0.023 0.000 0.863 160 T HN 0.163 nan 8.240 nan 0.000 0.436 161 A N 0.617 123.450 122.820 0.021 0.000 1.902 161 A HA -0.019 4.302 4.320 0.002 0.000 0.217 161 A C 2.034 179.656 177.584 0.063 0.000 1.181 161 A CA 1.353 53.414 52.037 0.040 0.000 0.623 161 A CB -0.965 18.059 19.000 0.041 0.000 0.818 161 A HN 0.488 nan 8.150 nan 0.000 0.443 162 F N 0.565 120.495 119.950 -0.033 0.000 2.075 162 F HA -0.161 4.367 4.527 0.002 0.000 0.297 162 F C 2.329 178.148 175.800 0.032 0.000 1.113 162 F CA 2.141 60.149 58.000 0.013 0.000 1.218 162 F CB -0.061 38.891 39.000 -0.079 0.000 0.984 162 F HN 0.007 nan 8.300 nan 0.000 0.472 163 K N 0.723 121.230 120.400 0.178 0.000 2.059 163 K HA -0.286 4.035 4.320 0.002 0.000 0.212 163 K C 2.204 178.797 176.600 -0.011 0.000 1.050 163 K CA 1.834 58.166 56.287 0.075 0.000 0.927 163 K CB -0.554 31.963 32.500 0.028 0.000 0.714 163 K HN 0.324 nan 8.250 nan 0.000 0.447 164 K N -0.425 119.968 120.400 -0.012 0.000 2.002 164 K HA -0.205 4.116 4.320 0.002 0.000 0.209 164 K C 2.264 178.826 176.600 -0.063 0.000 1.048 164 K CA 1.492 57.761 56.287 -0.031 0.000 0.930 164 K CB -0.289 32.202 32.500 -0.015 0.000 0.714 164 K HN 0.060 nan 8.250 nan 0.000 0.438 165 Y N 1.218 121.384 120.300 -0.223 0.000 2.242 165 Y HA -0.205 4.345 4.550 0.001 0.000 0.291 165 Y C 1.918 177.574 175.900 -0.406 0.000 1.137 165 Y CA 1.126 59.032 58.100 -0.324 0.000 1.181 165 Y CB -0.249 37.966 38.460 -0.408 0.000 0.989 165 Y HN 0.109 nan 8.280 nan 0.000 0.527 166 L N 0.491 121.619 121.223 -0.159 0.000 2.017 166 L HA -0.248 4.093 4.340 0.002 0.000 0.208 166 L C 2.191 179.081 176.870 0.034 0.000 1.073 166 L CA 2.016 56.820 54.840 -0.060 0.000 0.745 166 L CB -0.961 41.077 42.059 -0.036 0.000 0.894 166 L HN 0.283 nan 8.230 nan 0.000 0.432 167 Q N -0.921 118.874 119.800 -0.008 0.000 2.079 167 Q HA -0.253 4.088 4.340 0.002 0.000 0.200 167 Q C 2.139 178.150 176.000 0.019 0.000 0.974 167 Q CA 1.676 57.496 55.803 0.027 0.000 0.840 167 Q CB -0.084 28.650 28.738 -0.008 0.000 0.898 167 Q HN 0.590 nan 8.270 nan 0.000 0.430 168 E N 0.072 120.219 120.200 -0.089 0.000 2.023 168 E HA -0.207 4.144 4.350 0.002 0.000 0.196 168 E C 1.984 178.494 176.600 -0.151 0.000 1.003 168 E CA 1.976 58.280 56.400 -0.161 0.000 0.809 168 E CB -0.423 29.087 29.700 -0.317 0.000 0.755 168 E HN 0.223 nan 8.360 nan 0.000 0.449 169 T N -1.375 113.064 114.554 -0.192 0.000 2.746 169 T HA -0.227 4.124 4.350 0.002 0.000 0.267 169 T C 1.777 176.501 174.700 0.041 0.000 1.039 169 T CA 1.607 63.647 62.100 -0.100 0.000 1.142 169 T CB -0.693 68.140 68.868 -0.059 0.000 0.866 169 T HN 0.410 nan 8.240 nan 0.000 0.444 170 Y N 1.280 121.584 120.300 0.007 0.000 2.128 170 Y HA -0.074 4.477 4.550 0.002 0.000 0.284 170 Y C 2.956 178.855 175.900 -0.000 0.000 1.154 170 Y CA 1.905 60.032 58.100 0.045 0.000 1.149 170 Y CB -0.874 37.623 38.460 0.062 0.000 0.976 170 Y HN 0.276 nan 8.280 nan 0.000 0.505 171 S N -0.073 115.686 115.700 0.098 0.000 2.387 171 S HA -0.233 4.238 4.470 0.002 0.000 0.230 171 S C 1.637 176.197 174.600 -0.067 0.000 1.035 171 S CA 1.624 59.833 58.200 0.016 0.000 1.014 171 S CB -0.361 62.848 63.200 0.014 0.000 0.836 171 S HN 0.330 nan 8.310 nan 0.000 0.466 172 K N 1.058 121.412 120.400 -0.075 0.000 2.665 172 K HA 0.217 4.538 4.320 0.002 0.000 0.214 172 K C 0.592 177.132 176.600 -0.100 0.000 1.032 172 K CA 0.190 56.429 56.287 -0.079 0.000 1.198 172 K CB 0.205 32.661 32.500 -0.073 0.000 0.941 172 K HN 0.311 nan 8.250 nan 0.000 0.491 173 Q N -0.610 119.087 119.800 -0.171 0.000 2.118 173 Q HA 0.158 4.499 4.340 0.002 0.000 0.219 173 Q C -0.426 175.435 176.000 -0.232 0.000 0.794 173 Q CA 0.047 55.720 55.803 -0.216 0.000 1.035 173 Q CB 1.119 29.654 28.738 -0.339 0.000 1.177 173 Q HN 0.096 nan 8.270 nan 0.000 0.478 174 V N -2.489 117.323 119.914 -0.170 0.000 2.811 174 V HA 0.727 4.848 4.120 0.002 0.000 0.266 174 V C -0.576 175.478 176.094 -0.065 0.000 0.872 174 V CA -0.357 61.871 62.300 -0.119 0.000 0.992 174 V CB 0.869 32.617 31.823 -0.124 0.000 1.016 174 V HN 0.039 nan 8.190 nan 0.000 0.496 175 T N 0.000 114.522 114.554 -0.053 0.000 3.816 175 T HA 0.000 4.351 4.350 0.002 0.000 0.228 175 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 175 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658