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 1qol_1_B DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQXXX XXXXKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.155 176.300 -0.241 0.000 1.140 29 M CA 0.000 55.048 55.300 -0.420 0.000 0.988 29 M CB 0.000 32.028 32.600 -0.954 0.000 1.302 30 E N 4.057 124.158 120.200 -0.166 0.000 2.156 30 E HA 0.696 5.045 4.350 -0.002 0.000 0.279 30 E C -1.907 174.642 176.600 -0.085 0.000 0.965 30 E CA -0.484 55.885 56.400 -0.051 0.000 0.789 30 E CB 1.261 30.932 29.700 -0.048 0.000 1.098 30 E HN 0.630 nan 8.360 nan 0.000 0.397 31 L N 2.442 123.666 121.223 0.002 0.000 2.323 31 L HA 0.480 4.819 4.340 -0.002 0.000 0.265 31 L C -0.277 176.601 176.870 0.014 0.000 1.012 31 L CA -1.015 53.784 54.840 -0.068 0.000 0.820 31 L CB 2.353 44.324 42.059 -0.147 0.000 1.334 31 L HN 0.487 nan 8.230 nan 0.000 0.427 32 T N 2.691 117.238 114.554 -0.012 0.000 2.770 32 T HA 0.481 4.830 4.350 -0.002 0.000 0.297 32 T C 0.136 174.854 174.700 0.030 0.000 0.997 32 T CA -0.489 61.613 62.100 0.003 0.000 0.949 32 T CB 0.385 69.246 68.868 -0.011 0.000 0.941 32 T HN 0.240 nan 8.240 nan 0.000 0.457 33 L N 2.726 123.971 121.223 0.036 0.000 2.472 33 L HA 0.184 4.523 4.340 -0.002 0.000 0.260 33 L C 2.049 178.911 176.870 -0.012 0.000 1.209 33 L CA -0.725 54.163 54.840 0.080 0.000 0.817 33 L CB 0.134 42.224 42.059 0.052 0.000 1.106 33 L HN 0.786 nan 8.230 nan 0.000 0.479 34 Y N 1.166 121.498 120.300 0.052 0.000 2.425 34 Y HA -0.248 4.301 4.550 -0.001 0.000 0.285 34 Y C 1.665 177.568 175.900 0.004 0.000 1.170 34 Y CA 1.344 59.459 58.100 0.024 0.000 1.304 34 Y CB -0.824 37.659 38.460 0.038 0.000 0.972 34 Y HN 0.734 nan 8.280 nan 0.000 0.558 35 N N -0.238 117.851 118.700 -1.018 0.000 2.236 35 N HA 0.187 4.926 4.740 -0.002 0.000 0.196 35 N C 1.437 176.755 175.510 -0.321 0.000 1.114 35 N CA 0.624 53.223 53.050 -0.751 0.000 0.859 35 N CB 0.227 38.199 38.487 -0.857 0.000 0.982 35 N HN 0.548 nan 8.380 nan 0.000 0.493 36 G N 0.290 108.956 108.800 -0.224 0.000 2.157 36 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.239 36 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.239 36 G C -0.314 174.522 174.900 -0.106 0.000 0.982 36 G CA 0.266 45.294 45.100 -0.121 0.000 0.650 36 G HN 0.634 nan 8.290 nan 0.000 0.527 37 E N 0.512 120.630 120.200 -0.137 0.000 2.283 37 E HA 0.595 4.944 4.350 -0.002 0.000 0.271 37 E C 0.221 176.782 176.600 -0.066 0.000 1.031 37 E CA -0.719 55.619 56.400 -0.103 0.000 0.868 37 E CB 0.652 30.276 29.700 -0.128 0.000 1.094 37 E HN 0.263 nan 8.360 nan 0.000 0.401 38 K N 2.214 122.585 120.400 -0.047 0.000 2.106 38 K HA 0.395 4.714 4.320 -0.002 0.000 0.246 38 K C -0.733 175.859 176.600 -0.014 0.000 0.987 38 K CA -0.654 55.623 56.287 -0.017 0.000 0.904 38 K CB 1.386 33.873 32.500 -0.022 0.000 1.071 38 K HN 0.338 nan 8.250 nan 0.000 0.453 39 K N 0.578 121.007 120.400 0.049 0.000 2.580 39 K HA 0.161 4.480 4.320 -0.002 0.000 0.258 39 K C -1.680 174.980 176.600 0.099 0.000 0.936 39 K CA -0.318 55.969 56.287 0.001 0.000 0.852 39 K CB 1.750 34.225 32.500 -0.041 0.000 1.329 39 K HN 0.502 nan 8.250 nan 0.000 0.430 40 T N 3.795 118.260 114.554 -0.149 0.000 2.845 40 T HA 0.571 4.920 4.350 -0.002 0.000 0.288 40 T C -0.841 173.636 174.700 -0.373 0.000 0.980 40 T CA -0.143 61.872 62.100 -0.142 0.000 1.071 40 T CB 0.160 68.881 68.868 -0.244 0.000 0.941 40 T HN 0.256 nan 8.240 nan 0.000 0.487 41 F N 1.034 120.818 119.950 -0.276 0.000 2.593 41 F HA 0.622 5.148 4.527 -0.001 0.000 0.320 41 F C -0.767 174.926 175.800 -0.177 0.000 1.060 41 F CA -1.469 56.496 58.000 -0.058 0.000 0.940 41 F CB 1.375 40.559 39.000 0.307 0.000 1.268 41 F HN 0.425 nan 8.300 nan 0.000 0.475 42 Y N -0.344 120.215 120.300 0.432 0.000 2.409 42 Y HA 0.452 5.002 4.550 -0.001 0.000 0.343 42 Y C 0.023 176.006 175.900 0.138 0.000 0.973 42 Y CA -1.581 56.597 58.100 0.130 0.000 1.064 42 Y CB 1.778 40.124 38.460 -0.189 0.000 1.207 42 Y HN 0.403 nan 8.280 nan 0.000 0.452 43 S N 4.240 120.174 115.700 0.390 0.000 2.525 43 S HA 0.300 4.769 4.470 -0.002 0.000 0.285 43 S C 0.077 174.715 174.600 0.064 0.000 1.283 43 S CA -0.546 57.803 58.200 0.249 0.000 1.072 43 S CB 0.043 63.398 63.200 0.259 0.000 0.867 43 S HN 0.458 nan 8.310 nan 0.000 0.492 44 R N 3.190 123.688 120.500 -0.003 0.000 2.589 44 R HA 0.454 4.793 4.340 -0.002 0.000 0.293 44 R C -2.778 173.493 176.300 -0.049 0.000 0.963 44 R CA -2.286 53.776 56.100 -0.063 0.000 0.905 44 R CB 1.386 31.622 30.300 -0.105 0.000 1.144 44 R HN 0.384 nan 8.270 nan 0.000 0.459 45 P HA 0.041 nan 4.420 nan 0.000 0.286 45 P C -1.004 176.264 177.300 -0.054 0.000 1.269 45 P CA -0.392 62.681 63.100 -0.045 0.000 0.787 45 P CB 0.814 32.489 31.700 -0.041 0.000 0.920 46 N N 3.485 122.157 118.700 -0.047 0.000 2.949 46 N HA 0.040 4.779 4.740 -0.002 0.000 0.243 46 N C 0.260 175.735 175.510 -0.058 0.000 1.113 46 N CA -0.197 52.828 53.050 -0.042 0.000 0.980 46 N CB -0.243 38.231 38.487 -0.022 0.000 1.256 46 N HN 0.258 nan 8.380 nan 0.000 0.508 47 N N 0.605 119.253 118.700 -0.087 0.000 2.395 47 N HA -0.012 4.727 4.740 -0.002 0.000 0.175 47 N C 0.046 175.314 175.510 -0.403 0.000 1.029 47 N CA 0.911 53.796 53.050 -0.276 0.000 0.897 47 N CB 0.096 38.337 38.487 -0.410 0.000 0.991 47 N HN 0.434 nan 8.380 nan 0.000 0.441 48 H N 0.206 119.286 119.070 0.017 0.000 2.674 48 H HA 0.232 4.787 4.556 -0.002 0.000 0.235 48 H C -0.707 174.682 175.328 0.100 0.000 1.330 48 H CA -0.439 55.642 56.048 0.056 0.000 1.052 48 H CB 0.131 29.935 29.762 0.069 0.000 1.954 48 H HN 0.101 nan 8.280 nan 0.000 0.566 49 D N 1.364 121.868 120.400 0.173 0.000 3.076 49 D HA -0.165 4.474 4.640 -0.002 0.000 0.218 49 D C 0.575 177.037 176.300 0.271 0.000 1.156 49 D CA 0.618 54.742 54.000 0.207 0.000 0.921 49 D CB -1.239 39.699 40.800 0.229 0.000 1.113 49 D HN 0.662 nan 8.370 nan 0.000 0.418 50 N N 0.289 119.042 118.700 0.089 0.000 2.523 50 N HA 0.126 4.865 4.740 -0.002 0.000 0.208 50 N C 1.592 176.865 175.510 -0.396 0.000 1.313 50 N CA 0.689 53.546 53.050 -0.321 0.000 0.853 50 N CB 0.101 38.373 38.487 -0.358 0.000 1.090 50 N HN 0.354 nan 8.380 nan 0.000 0.463 51 A N 2.340 125.145 122.820 -0.026 0.000 1.884 51 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 51 A C 2.005 179.537 177.584 -0.086 0.000 1.197 51 A CA 1.721 53.787 52.037 0.049 0.000 0.637 51 A CB -1.309 17.873 19.000 0.302 0.000 0.827 51 A HN 0.718 nan 8.150 nan 0.000 0.450 52 W N -0.304 120.977 121.300 -0.031 0.000 2.317 52 W HA -0.207 4.452 4.660 -0.002 0.000 0.318 52 W C 1.629 178.080 176.519 -0.112 0.000 1.227 52 W CA 1.393 58.694 57.345 -0.073 0.000 1.269 52 W CB -1.664 27.758 29.460 -0.063 0.000 1.155 52 W HN 0.307 nan 8.180 nan 0.000 0.484 53 L N 2.696 123.095 121.223 -1.373 0.000 2.042 53 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 53 L C 2.300 178.781 176.870 -0.648 0.000 1.076 53 L CA 2.270 56.343 54.840 -1.277 0.000 0.749 53 L CB -1.376 39.667 42.059 -1.693 0.000 0.893 53 L HN -0.098 nan 8.230 nan 0.000 0.432 54 N N -0.102 118.300 118.700 -0.496 0.000 2.149 54 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 54 N C 1.782 177.189 175.510 -0.173 0.000 1.019 54 N CA 1.556 54.445 53.050 -0.268 0.000 0.857 54 N CB -0.351 38.029 38.487 -0.178 0.000 0.997 54 N HN 0.546 nan 8.380 nan 0.000 0.426 55 A N 1.178 123.914 122.820 -0.141 0.000 1.873 55 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 55 A C 2.343 179.875 177.584 -0.088 0.000 1.186 55 A CA 0.866 52.887 52.037 -0.028 0.000 0.616 55 A CB -0.659 18.355 19.000 0.024 0.000 0.823 55 A HN 0.215 nan 8.150 nan 0.000 0.442 56 I N -0.130 120.319 120.570 -0.202 0.000 2.127 56 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 56 I C 2.449 178.249 176.117 -0.528 0.000 1.075 56 I CA 1.394 62.463 61.300 -0.385 0.000 1.334 56 I CB -0.589 37.101 38.000 -0.517 0.000 1.040 56 I HN 0.292 nan 8.210 nan 0.000 0.405 57 L N 0.106 121.058 121.223 -0.453 0.000 2.021 57 L HA -0.289 4.050 4.340 -0.002 0.000 0.215 57 L C 2.904 179.681 176.870 -0.154 0.000 1.074 57 L CA 1.465 56.146 54.840 -0.266 0.000 0.760 57 L CB -0.744 41.256 42.059 -0.098 0.000 0.889 57 L HN 0.379 nan 8.230 nan 0.000 0.433 58 Q N -0.464 119.253 119.800 -0.138 0.000 2.020 58 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 58 Q C 2.253 177.945 176.000 -0.513 0.000 0.982 58 Q CA 1.517 57.159 55.803 -0.269 0.000 0.838 58 Q CB -0.753 27.766 28.738 -0.365 0.000 0.899 58 Q HN 0.380 nan 8.270 nan 0.000 0.423 59 L N 0.337 121.300 121.223 -0.433 0.000 1.990 59 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 59 L C 2.161 179.151 176.870 0.201 0.000 1.072 59 L CA 1.790 56.590 54.840 -0.065 0.000 0.755 59 L CB -0.807 41.395 42.059 0.238 0.000 0.889 59 L HN 0.019 nan 8.230 nan 0.000 0.432 60 F N 0.146 120.054 119.950 -0.070 0.000 2.091 60 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 60 F C 2.803 178.535 175.800 -0.113 0.000 1.103 60 F CA 1.731 59.712 58.000 -0.031 0.000 1.228 60 F CB -1.144 37.873 39.000 0.027 0.000 0.984 60 F HN 0.193 nan 8.300 nan 0.000 0.477 61 R N -0.289 120.143 120.500 -0.113 0.000 2.082 61 R HA -0.257 4.082 4.340 -0.002 0.000 0.234 61 R C 2.245 178.429 176.300 -0.193 0.000 1.136 61 R CA 1.830 57.706 56.100 -0.374 0.000 0.935 61 R CB -1.621 28.157 30.300 -0.871 0.000 0.842 61 R HN 0.295 nan 8.270 nan 0.000 0.430 62 Y N 0.627 120.819 120.300 -0.179 0.000 2.069 62 Y HA -0.263 4.286 4.550 -0.001 0.000 0.278 62 Y C 1.962 177.910 175.900 0.079 0.000 1.175 62 Y CA 2.494 60.626 58.100 0.052 0.000 1.134 62 Y CB -0.312 38.313 38.460 0.274 0.000 0.965 62 Y HN 0.076 nan 8.280 nan 0.000 0.498 63 V N -2.238 117.865 119.914 0.315 0.000 3.217 63 V HA 0.010 4.129 4.120 -0.002 0.000 0.264 63 V C 0.440 176.573 176.094 0.064 0.000 1.135 63 V CA 1.087 63.512 62.300 0.207 0.000 1.142 63 V CB -0.763 31.164 31.823 0.174 0.000 0.754 63 V HN 0.492 nan 8.190 nan 0.000 0.484 64 E N 0.129 120.334 120.200 0.008 0.000 2.267 64 E HA -0.179 4.170 4.350 -0.002 0.000 0.237 64 E C -0.103 176.509 176.600 0.019 0.000 1.170 64 E CA 0.718 57.106 56.400 -0.019 0.000 0.704 64 E CB -1.130 28.563 29.700 -0.012 0.000 1.234 64 E HN 0.808 nan 8.360 nan 0.000 0.397 65 E N 0.860 121.055 120.200 -0.009 0.000 2.073 65 E HA 0.280 4.629 4.350 -0.002 0.000 0.269 65 E C -1.956 174.680 176.600 0.061 0.000 0.917 65 E CA -2.370 54.007 56.400 -0.039 0.000 0.757 65 E CB 1.006 30.463 29.700 -0.404 0.000 1.111 65 E HN -0.090 nan 8.360 nan 0.000 0.410 66 P HA -0.105 nan 4.420 nan 0.000 0.219 66 P C 0.872 178.236 177.300 0.107 0.000 1.146 66 P CA 0.560 63.699 63.100 0.065 0.000 0.808 66 P CB 0.008 31.709 31.700 0.002 0.000 0.779 67 F N -0.309 119.633 119.950 -0.012 0.000 2.053 67 F HA -0.255 4.271 4.527 -0.001 0.000 0.295 67 F C 1.489 177.209 175.800 -0.133 0.000 1.102 67 F CA 1.873 59.803 58.000 -0.118 0.000 1.225 67 F CB -0.759 38.093 39.000 -0.247 0.000 0.961 67 F HN -0.160 nan 8.300 nan 0.000 0.495 68 F N -0.298 119.883 119.950 0.386 0.000 2.668 68 F HA 0.108 4.634 4.527 -0.002 0.000 0.297 68 F C 1.662 177.373 175.800 -0.147 0.000 1.124 68 F CA -0.211 57.781 58.000 -0.014 0.000 1.353 68 F CB -0.737 38.252 39.000 -0.018 0.000 0.992 68 F HN -0.057 nan 8.300 nan 0.000 0.524 69 D N 1.341 121.845 120.400 0.173 0.000 2.116 69 D HA -0.250 4.389 4.640 -0.002 0.000 0.193 69 D C 2.265 178.665 176.300 0.166 0.000 0.998 69 D CA 1.663 55.770 54.000 0.178 0.000 0.836 69 D CB -0.239 40.656 40.800 0.157 0.000 0.951 69 D HN 0.517 nan 8.370 nan 0.000 0.449 70 W N 0.609 121.987 121.300 0.130 0.000 2.359 70 W HA -0.141 4.518 4.660 -0.001 0.000 0.275 70 W C 1.223 177.817 176.519 0.125 0.000 1.217 70 W CA 0.608 58.011 57.345 0.095 0.000 1.196 70 W CB -1.026 28.462 29.460 0.046 0.000 1.129 70 W HN -0.097 nan 8.180 nan 0.000 0.566 71 V N -0.209 119.403 119.914 -0.503 0.000 2.949 71 V HA -0.167 3.953 4.120 -0.002 0.000 0.245 71 V C 2.123 178.119 176.094 -0.163 0.000 1.086 71 V CA 1.163 63.164 62.300 -0.499 0.000 1.097 71 V CB -1.146 30.186 31.823 -0.819 0.000 0.762 71 V HN 0.029 nan 8.190 nan 0.000 0.470 72 Y N 1.537 121.750 120.300 -0.145 0.000 2.133 72 Y HA -0.078 4.471 4.550 -0.002 0.000 0.287 72 Y C 2.135 178.053 175.900 0.031 0.000 1.134 72 Y CA 1.765 59.849 58.100 -0.026 0.000 1.133 72 Y CB 0.138 38.619 38.460 0.037 0.000 0.987 72 Y HN 0.171 nan 8.280 nan 0.000 0.502 73 S N 0.114 115.917 115.700 0.172 0.000 2.699 73 S HA 0.160 4.629 4.470 -0.002 0.000 0.251 73 S C -0.176 174.404 174.600 -0.034 0.000 1.179 73 S CA -0.164 58.074 58.200 0.064 0.000 1.200 73 S CB -0.290 63.021 63.200 0.184 0.000 0.848 73 S HN 0.211 nan 8.310 nan 0.000 0.472 74 S N 2.486 118.140 115.700 -0.077 0.000 2.473 74 S HA 0.440 4.909 4.470 -0.002 0.000 0.307 74 S C -1.579 172.960 174.600 -0.103 0.000 1.094 74 S CA -1.668 56.505 58.200 -0.045 0.000 1.070 74 S CB 1.166 64.386 63.200 0.034 0.000 1.019 74 S HN 0.194 nan 8.310 nan 0.000 0.480 75 P HA 0.024 nan 4.420 nan 0.000 0.230 75 P C -0.131 177.135 177.300 -0.057 0.000 1.158 75 P CA 0.657 63.703 63.100 -0.090 0.000 0.769 75 P CB 0.304 31.966 31.700 -0.063 0.000 0.807 76 E N 0.640 120.823 120.200 -0.029 0.000 2.204 76 E HA 0.182 4.532 4.350 -0.002 0.000 0.276 76 E C -0.312 176.282 176.600 -0.009 0.000 0.974 76 E CA -0.798 55.598 56.400 -0.006 0.000 0.815 76 E CB 1.234 30.949 29.700 0.024 0.000 1.119 76 E HN 0.069 nan 8.360 nan 0.000 0.393 77 N N 3.656 122.354 118.700 -0.004 0.000 2.399 77 N HA 0.047 4.786 4.740 -0.002 0.000 0.259 77 N C -0.081 175.445 175.510 0.026 0.000 1.160 77 N CA -0.071 52.975 53.050 -0.005 0.000 0.946 77 N CB 0.313 38.803 38.487 0.005 0.000 1.156 77 N HN 0.335 nan 8.380 nan 0.000 0.489 78 L N 3.386 124.618 121.223 0.015 0.000 3.017 78 L HA 0.138 4.477 4.340 -0.002 0.000 0.255 78 L C 1.675 178.551 176.870 0.009 0.000 1.247 78 L CA -0.193 54.687 54.840 0.066 0.000 1.038 78 L CB 0.271 42.423 42.059 0.155 0.000 1.380 78 L HN 0.566 nan 8.230 nan 0.000 0.548 79 T N 0.651 115.191 114.554 -0.024 0.000 2.624 79 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 79 T C 1.942 176.606 174.700 -0.060 0.000 1.041 79 T CA 1.704 63.762 62.100 -0.070 0.000 1.159 79 T CB -0.130 68.737 68.868 -0.002 0.000 0.863 79 T HN 0.298 nan 8.240 nan 0.000 0.434 80 L N 0.390 121.589 121.223 -0.041 0.000 2.046 80 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 80 L C 2.769 179.672 176.870 0.055 0.000 1.077 80 L CA 1.352 56.155 54.840 -0.062 0.000 0.747 80 L CB -0.654 41.350 42.059 -0.090 0.000 0.896 80 L HN 0.198 nan 8.230 nan 0.000 0.432 81 E N 0.588 120.863 120.200 0.124 0.000 2.058 81 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 81 E C 2.295 179.101 176.600 0.343 0.000 0.997 81 E CA 1.564 58.119 56.400 0.257 0.000 0.801 81 E CB -0.416 29.519 29.700 0.391 0.000 0.746 81 E HN 0.439 nan 8.360 nan 0.000 0.450 82 A N 0.511 123.457 122.820 0.210 0.000 1.917 82 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 82 A C 2.273 179.926 177.584 0.115 0.000 1.182 82 A CA 1.572 53.662 52.037 0.088 0.000 0.633 82 A CB -0.740 18.109 19.000 -0.253 0.000 0.819 82 A HN 0.245 nan 8.150 nan 0.000 0.448 83 I N -0.882 119.735 120.570 0.080 0.000 2.252 83 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 83 I C 2.521 178.753 176.117 0.192 0.000 1.102 83 I CA 1.628 63.020 61.300 0.153 0.000 1.385 83 I CB -0.301 37.788 38.000 0.148 0.000 1.064 83 I HN 0.386 nan 8.210 nan 0.000 0.414 84 K N 1.100 121.611 120.400 0.184 0.000 1.978 84 K HA -0.309 4.010 4.320 -0.002 0.000 0.214 84 K C 2.238 178.965 176.600 0.211 0.000 1.049 84 K CA 2.107 58.502 56.287 0.180 0.000 0.939 84 K CB -0.256 32.340 32.500 0.161 0.000 0.721 84 K HN 0.239 nan 8.250 nan 0.000 0.441 85 Q N 0.601 120.573 119.800 0.286 0.000 2.096 85 Q HA -0.214 4.125 4.340 -0.002 0.000 0.208 85 Q C 2.225 178.413 176.000 0.314 0.000 0.993 85 Q CA 2.071 58.069 55.803 0.324 0.000 0.862 85 Q CB -0.190 28.846 28.738 0.497 0.000 0.915 85 Q HN 0.420 nan 8.270 nan 0.000 0.416 86 L N 0.228 121.661 121.223 0.349 0.000 2.083 86 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 86 L C 2.439 179.418 176.870 0.182 0.000 1.083 86 L CA 1.417 56.433 54.840 0.294 0.000 0.752 86 L CB -0.351 41.882 42.059 0.291 0.000 0.899 86 L HN 0.351 nan 8.230 nan 0.000 0.433 87 E N -0.209 120.082 120.200 0.151 0.000 2.106 87 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 87 E C 1.463 178.113 176.600 0.084 0.000 0.984 87 E CA 1.102 57.547 56.400 0.075 0.000 0.806 87 E CB 0.101 29.833 29.700 0.052 0.000 0.750 87 E HN 0.481 nan 8.360 nan 0.000 0.458 88 D N -0.044 120.427 120.400 0.118 0.000 2.317 88 D HA -0.046 4.593 4.640 -0.002 0.000 0.211 88 D C 1.670 178.034 176.300 0.106 0.000 0.966 88 D CA 0.582 54.645 54.000 0.105 0.000 0.876 88 D CB 0.268 41.134 40.800 0.110 0.000 0.927 88 D HN 0.226 nan 8.370 nan 0.000 0.519 89 L N 0.181 121.480 121.223 0.127 0.000 2.513 89 L HA 0.043 4.382 4.340 -0.002 0.000 0.222 89 L C 2.197 179.128 176.870 0.102 0.000 1.096 89 L CA 0.807 55.718 54.840 0.118 0.000 0.857 89 L CB 0.125 42.263 42.059 0.132 0.000 1.026 89 L HN 0.045 nan 8.230 nan 0.000 0.469 90 T N -5.348 109.259 114.554 0.088 0.000 3.026 90 T HA 0.265 4.614 4.350 -0.002 0.000 0.245 90 T C 1.526 176.249 174.700 0.039 0.000 1.004 90 T CA 0.697 62.836 62.100 0.066 0.000 1.069 90 T CB 0.900 69.799 68.868 0.052 0.000 1.005 90 T HN 0.269 nan 8.240 nan 0.000 0.472 91 G N 1.563 110.382 108.800 0.030 0.000 2.175 91 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 91 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 91 G C -0.010 174.878 174.900 -0.019 0.000 0.982 91 G CA 0.102 45.210 45.100 0.014 0.000 0.641 91 G HN 0.640 nan 8.290 nan 0.000 0.527 92 L N 0.714 121.915 121.223 -0.038 0.000 2.452 92 L HA 0.412 4.751 4.340 -0.002 0.000 0.267 92 L C 0.927 177.696 176.870 -0.169 0.000 1.188 92 L CA -0.243 54.541 54.840 -0.093 0.000 0.821 92 L CB 0.859 42.854 42.059 -0.108 0.000 1.102 92 L HN 0.279 nan 8.230 nan 0.000 0.470 93 E N 2.841 122.906 120.200 -0.224 0.000 1.993 93 E HA 0.202 4.551 4.350 -0.002 0.000 0.271 93 E C -0.139 176.223 176.600 -0.396 0.000 1.008 93 E CA -0.280 55.879 56.400 -0.401 0.000 0.814 93 E CB 0.460 30.015 29.700 -0.243 0.000 1.098 93 E HN 0.551 nan 8.360 nan 0.000 0.407 94 L N 4.181 125.165 121.223 -0.398 0.000 2.791 94 L HA 0.185 4.524 4.340 -0.002 0.000 0.239 94 L C 1.117 177.992 176.870 0.008 0.000 1.203 94 L CA -0.226 54.469 54.840 -0.242 0.000 1.002 94 L CB -0.428 41.551 42.059 -0.134 0.000 1.295 94 L HN 0.641 nan 8.230 nan 0.000 0.504 95 H N 0.858 119.955 119.070 0.045 0.000 2.319 95 H HA -0.111 4.445 4.556 -0.002 0.000 0.299 95 H C 0.510 175.895 175.328 0.095 0.000 1.092 95 H CA 1.195 57.281 56.048 0.064 0.000 1.302 95 H CB 0.230 30.013 29.762 0.036 0.000 1.373 95 H HN 0.389 nan 8.280 nan 0.000 0.497 96 E N 0.604 120.911 120.200 0.179 0.000 3.312 96 E HA 0.323 4.672 4.350 -0.002 0.000 0.215 96 E C -0.000 176.652 176.600 0.087 0.000 1.160 96 E CA -0.123 56.363 56.400 0.143 0.000 1.267 96 E CB 1.242 31.005 29.700 0.105 0.000 1.361 96 E HN 0.555 nan 8.360 nan 0.000 0.433 97 G N 0.382 109.278 108.800 0.161 0.000 2.796 97 G HA2 0.119 4.078 3.960 -0.002 0.000 0.571 97 G HA3 0.119 4.078 3.960 -0.002 0.000 0.571 97 G C 0.040 174.546 174.900 -0.657 0.000 1.370 97 G CA -0.719 44.364 45.100 -0.028 0.000 0.856 97 G HN 0.781 nan 8.290 nan 0.000 0.538 98 G N -1.277 106.950 108.800 -0.956 0.000 2.328 98 G HA2 0.773 4.732 3.960 -0.002 0.000 0.295 98 G HA3 0.773 4.732 3.960 -0.002 0.000 0.295 98 G C -3.282 171.282 174.900 -0.560 0.000 1.413 98 G CA 0.289 44.895 45.100 -0.824 0.000 0.817 98 G HN 1.093 nan 8.290 nan 0.000 0.546 99 P HA 0.248 nan 4.420 nan 0.000 0.275 99 P C -1.958 175.278 177.300 -0.106 0.000 1.276 99 P CA -1.148 61.850 63.100 -0.171 0.000 0.782 99 P CB 2.011 33.634 31.700 -0.129 0.000 0.851 100 P HA -0.123 nan 4.420 nan 0.000 0.219 100 P C 1.236 178.567 177.300 0.051 0.000 1.150 100 P CA 1.027 64.182 63.100 0.092 0.000 0.814 100 P CB 0.064 31.826 31.700 0.104 0.000 0.787 101 A N 0.059 122.885 122.820 0.011 0.000 1.930 101 A HA -0.027 4.292 4.320 -0.002 0.000 0.215 101 A C 2.438 180.062 177.584 0.065 0.000 1.176 101 A CA 0.810 52.854 52.037 0.011 0.000 0.632 101 A CB -1.356 17.615 19.000 -0.048 0.000 0.819 101 A HN 0.085 nan 8.150 nan 0.000 0.445 102 L N -0.527 120.719 121.223 0.039 0.000 2.005 102 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 102 L C 2.566 179.511 176.870 0.126 0.000 1.072 102 L CA 1.213 56.105 54.840 0.086 0.000 0.744 102 L CB -0.669 41.398 42.059 0.013 0.000 0.895 102 L HN 0.237 nan 8.230 nan 0.000 0.433 103 V N 0.593 120.547 119.914 0.067 0.000 2.317 103 V HA -0.358 3.761 4.120 -0.002 0.000 0.251 103 V C 2.341 178.521 176.094 0.144 0.000 1.065 103 V CA 2.080 64.434 62.300 0.091 0.000 1.049 103 V CB -0.406 31.484 31.823 0.111 0.000 0.651 103 V HN 0.346 nan 8.190 nan 0.000 0.450 104 I N -1.368 119.302 120.570 0.168 0.000 2.252 104 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 104 I C 2.368 178.618 176.117 0.220 0.000 1.102 104 I CA 1.857 63.288 61.300 0.217 0.000 1.385 104 I CB -0.394 37.742 38.000 0.227 0.000 1.064 104 I HN 0.525 nan 8.210 nan 0.000 0.414 105 W N 2.107 123.427 121.300 0.033 0.000 2.425 105 W HA -0.169 4.491 4.660 -0.001 0.000 0.277 105 W C 1.785 178.332 176.519 0.047 0.000 1.231 105 W CA 1.083 58.440 57.345 0.020 0.000 1.248 105 W CB -0.107 29.350 29.460 -0.005 0.000 1.117 105 W HN 0.191 nan 8.180 nan 0.000 0.568 106 N N 0.867 119.635 118.700 0.113 0.000 2.446 106 N HA -0.064 4.675 4.740 -0.002 0.000 0.179 106 N C 1.444 177.016 175.510 0.103 0.000 1.054 106 N CA 1.553 54.640 53.050 0.062 0.000 0.905 106 N CB -0.333 38.214 38.487 0.099 0.000 0.973 106 N HN 0.401 nan 8.380 nan 0.000 0.448 107 I N -2.329 118.267 120.570 0.043 0.000 4.081 107 I HA 0.200 4.369 4.170 -0.002 0.000 0.333 107 I C 1.352 177.359 176.117 -0.184 0.000 1.413 107 I CA -0.217 61.019 61.300 -0.107 0.000 1.110 107 I CB 0.166 38.076 38.000 -0.150 0.000 1.082 107 I HN -0.109 nan 8.210 nan 0.000 0.402 108 K N 2.185 122.537 120.400 -0.079 0.000 2.113 108 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 108 K C 1.885 178.413 176.600 -0.119 0.000 1.047 108 K CA 2.147 58.359 56.287 -0.126 0.000 0.928 108 K CB -0.988 31.399 32.500 -0.188 0.000 0.716 108 K HN 0.628 nan 8.250 nan 0.000 0.446 109 H N 0.881 119.840 119.070 -0.184 0.000 2.567 109 H HA 0.051 4.606 4.556 -0.002 0.000 0.276 109 H C 1.463 176.741 175.328 -0.082 0.000 1.016 109 H CA 0.652 56.621 56.048 -0.132 0.000 1.186 109 H CB -0.184 29.503 29.762 -0.126 0.000 1.351 109 H HN 0.294 nan 8.280 nan 0.000 0.605 110 L N 0.378 121.332 121.223 -0.449 0.000 2.515 110 L HA 0.249 4.588 4.340 -0.002 0.000 0.223 110 L C 0.649 177.442 176.870 -0.128 0.000 1.079 110 L CA -0.052 54.592 54.840 -0.327 0.000 0.857 110 L CB 0.326 42.064 42.059 -0.534 0.000 1.050 110 L HN 0.036 nan 8.230 nan 0.000 0.476 111 L N -0.362 120.744 121.223 -0.195 0.000 2.371 111 L HA 0.098 4.437 4.340 -0.002 0.000 0.272 111 L C 1.505 178.346 176.870 -0.050 0.000 1.124 111 L CA -0.308 54.454 54.840 -0.130 0.000 0.816 111 L CB 0.823 42.720 42.059 -0.270 0.000 1.129 111 L HN 0.059 nan 8.230 nan 0.000 0.448 112 H N 0.459 119.489 119.070 -0.067 0.000 2.457 112 H HA -0.016 4.539 4.556 -0.001 0.000 0.294 112 H C 0.414 175.697 175.328 -0.074 0.000 1.064 112 H CA 0.789 56.805 56.048 -0.054 0.000 1.330 112 H CB 0.149 29.885 29.762 -0.043 0.000 1.395 112 H HN 0.568 nan 8.280 nan 0.000 0.541 113 T N 0.532 114.811 114.554 -0.458 0.000 2.899 113 T HA 0.416 4.765 4.350 -0.002 0.000 0.295 113 T C 0.593 175.126 174.700 -0.278 0.000 1.033 113 T CA 0.034 61.854 62.100 -0.467 0.000 1.084 113 T CB 1.205 69.860 68.868 -0.354 0.000 0.979 113 T HN 0.574 nan 8.240 nan 0.000 0.532 114 G N 2.002 110.672 108.800 -0.216 0.000 2.353 114 G HA2 0.531 4.490 3.960 -0.002 0.000 0.284 114 G HA3 0.531 4.490 3.960 -0.002 0.000 0.284 114 G C -0.631 174.213 174.900 -0.094 0.000 1.172 114 G CA -0.490 44.532 45.100 -0.130 0.000 0.854 114 G HN 0.559 nan 8.290 nan 0.000 0.485 115 I N 1.926 122.455 120.570 -0.069 0.000 2.406 115 I HA 0.646 4.815 4.170 -0.002 0.000 0.290 115 I C 0.637 176.796 176.117 0.071 0.000 0.999 115 I CA -0.516 60.780 61.300 -0.007 0.000 1.124 115 I CB 1.045 39.047 38.000 0.003 0.000 1.289 115 I HN 0.623 nan 8.210 nan 0.000 0.441 116 G N 3.795 112.666 108.800 0.118 0.000 2.827 116 G HA2 0.705 4.664 3.960 -0.002 0.000 0.296 116 G HA3 0.705 4.664 3.960 -0.002 0.000 0.296 116 G C -0.697 174.274 174.900 0.119 0.000 1.362 116 G CA -0.326 44.886 45.100 0.186 0.000 0.809 116 G HN 0.583 nan 8.290 nan 0.000 0.522 117 T N -3.000 111.594 114.554 0.067 0.000 2.923 117 T HA 0.602 4.951 4.350 -0.002 0.000 0.281 117 T C 1.634 176.330 174.700 -0.006 0.000 0.995 117 T CA 0.654 62.727 62.100 -0.045 0.000 0.985 117 T CB 1.486 70.319 68.868 -0.059 0.000 1.114 117 T HN 1.221 nan 8.240 nan 0.000 0.548 118 A N 0.727 123.575 122.820 0.047 0.000 1.930 118 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 118 A C 2.484 180.149 177.584 0.134 0.000 1.175 118 A CA 1.713 53.871 52.037 0.202 0.000 0.627 118 A CB -1.318 17.865 19.000 0.306 0.000 0.815 118 A HN 0.792 nan 8.150 nan 0.000 0.443 119 S N -0.803 114.944 115.700 0.078 0.000 2.436 119 S HA 0.042 4.511 4.470 -0.002 0.000 0.228 119 S C 1.155 175.791 174.600 0.061 0.000 1.014 119 S CA 0.498 58.735 58.200 0.063 0.000 0.950 119 S CB -0.013 63.211 63.200 0.040 0.000 0.784 119 S HN 0.527 nan 8.310 nan 0.000 0.504 120 R N 1.766 122.301 120.500 0.059 0.000 3.194 120 R HA 0.240 4.579 4.340 -0.002 0.000 0.306 120 R C -2.881 173.457 176.300 0.064 0.000 1.347 120 R CA -1.826 54.312 56.100 0.064 0.000 1.540 120 R CB 0.773 31.118 30.300 0.075 0.000 1.352 120 R HN 0.264 nan 8.270 nan 0.000 0.621 121 P HA -0.050 nan 4.420 nan 0.000 0.266 121 P C -0.221 177.104 177.300 0.041 0.000 1.193 121 P CA 0.433 63.569 63.100 0.060 0.000 0.770 121 P CB 1.659 33.421 31.700 0.103 0.000 0.836 122 S N 0.065 115.773 115.700 0.013 0.000 3.144 122 S HA 0.154 4.623 4.470 -0.002 0.000 0.325 122 S C 1.125 175.721 174.600 -0.007 0.000 1.161 122 S CA -0.416 57.786 58.200 0.004 0.000 0.920 122 S CB 0.658 63.854 63.200 -0.008 0.000 1.340 122 S HN 0.512 nan 8.310 nan 0.000 0.681 123 E N -0.298 119.888 120.200 -0.023 0.000 2.107 123 E HA 0.104 4.453 4.350 -0.002 0.000 0.191 123 E C -0.250 176.326 176.600 -0.041 0.000 0.982 123 E CA 0.848 57.239 56.400 -0.014 0.000 0.809 123 E CB 0.219 29.899 29.700 -0.033 0.000 0.756 123 E HN 0.293 nan 8.360 nan 0.000 0.459 124 V N 0.204 120.069 119.914 -0.081 0.000 2.680 124 V HA 0.303 4.422 4.120 -0.002 0.000 0.309 124 V C -0.608 175.351 176.094 -0.224 0.000 1.052 124 V CA -0.839 61.378 62.300 -0.138 0.000 0.908 124 V CB 1.810 33.592 31.823 -0.070 0.000 1.001 124 V HN 0.274 nan 8.190 nan 0.000 0.431 125 C N 3.097 122.100 119.300 -0.496 0.000 2.802 125 C HA 0.816 5.275 4.460 -0.002 0.000 0.307 125 C C -0.214 174.369 174.990 -0.678 0.000 1.222 125 C CA -0.896 57.743 59.018 -0.631 0.000 1.580 125 C CB 1.685 28.826 27.740 -0.998 0.000 2.119 125 C HN 0.751 nan 8.230 nan 0.000 0.479 126 V N 0.642 120.318 119.914 -0.397 0.000 2.581 126 V HA 0.786 4.905 4.120 -0.002 0.000 0.303 126 V C 0.119 176.095 176.094 -0.197 0.000 1.041 126 V CA -0.656 61.475 62.300 -0.281 0.000 0.907 126 V CB 1.036 32.714 31.823 -0.242 0.000 0.994 126 V HN 0.891 nan 8.190 nan 0.000 0.442 127 V N 1.075 120.959 119.914 -0.049 0.000 2.740 127 V HA 0.555 4.674 4.120 -0.002 0.000 0.303 127 V C -0.173 175.905 176.094 -0.026 0.000 1.054 127 V CA 0.128 62.482 62.300 0.090 0.000 1.106 127 V CB 0.953 32.832 31.823 0.093 0.000 0.957 127 V HN 1.186 nan 8.190 nan 0.000 0.486 128 D N 2.316 122.721 120.400 0.007 0.000 2.381 128 D HA 0.328 4.967 4.640 -0.002 0.000 0.245 128 D C 0.762 177.055 176.300 -0.011 0.000 1.297 128 D CA -0.009 53.966 54.000 -0.042 0.000 0.931 128 D CB 0.521 41.280 40.800 -0.068 0.000 1.334 128 D HN 1.414 nan 8.370 nan 0.000 0.535 129 G N 2.297 111.088 108.800 -0.014 0.000 2.230 129 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.270 129 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.270 129 G C 0.447 175.350 174.900 0.005 0.000 0.987 129 G CA 1.183 46.279 45.100 -0.007 0.000 0.664 129 G HN 0.655 nan 8.290 nan 0.000 0.539 130 T N 1.944 116.510 114.554 0.021 0.000 2.845 130 T HA 0.434 4.783 4.350 -0.002 0.000 0.288 130 T C 0.125 174.834 174.700 0.014 0.000 0.980 130 T CA -0.506 61.609 62.100 0.024 0.000 1.071 130 T CB 1.149 70.045 68.868 0.046 0.000 0.941 130 T HN 0.229 nan 8.240 nan 0.000 0.487 131 D N 3.375 123.775 120.400 0.001 0.000 2.443 131 D HA 0.123 4.762 4.640 -0.002 0.000 0.239 131 D C 0.013 176.299 176.300 -0.024 0.000 1.136 131 D CA 0.249 54.241 54.000 -0.012 0.000 0.879 131 D CB 0.505 41.294 40.800 -0.018 0.000 1.195 131 D HN 0.219 nan 8.370 nan 0.000 0.443 132 M N 1.052 120.631 119.600 -0.035 0.000 2.518 132 M HA 0.323 4.803 4.480 -0.002 0.000 0.300 132 M C -0.666 175.584 176.300 -0.082 0.000 1.175 132 M CA -0.632 54.631 55.300 -0.061 0.000 0.890 132 M CB 1.766 34.342 32.600 -0.041 0.000 1.710 132 M HN 0.360 nan 8.290 nan 0.000 0.453 133 C N 1.633 120.839 119.300 -0.157 0.000 2.614 133 C HA 0.494 4.953 4.460 -0.002 0.000 0.320 133 C C 2.095 176.817 174.990 -0.446 0.000 1.200 133 C CA -0.667 58.218 59.018 -0.221 0.000 1.700 133 C CB 1.597 29.232 27.740 -0.175 0.000 2.275 133 C HN 0.980 nan 8.230 nan 0.000 0.492 134 L N 1.801 122.760 121.223 -0.439 0.000 2.261 134 L HA -0.150 4.189 4.340 -0.002 0.000 0.216 134 L C 2.359 178.942 176.870 -0.478 0.000 1.114 134 L CA 1.576 56.045 54.840 -0.617 0.000 0.777 134 L CB -0.353 41.429 42.059 -0.461 0.000 0.910 134 L HN 0.940 nan 8.230 nan 0.000 0.440 135 A N -1.276 121.369 122.820 -0.292 0.000 2.238 135 A HA -0.094 4.225 4.320 -0.002 0.000 0.208 135 A C 1.569 179.097 177.584 -0.094 0.000 1.177 135 A CA 0.726 52.682 52.037 -0.136 0.000 0.804 135 A CB -0.215 18.714 19.000 -0.118 0.000 0.823 135 A HN 0.283 nan 8.150 nan 0.000 0.482 136 D N -0.780 119.464 120.400 -0.261 0.000 2.348 136 D HA 0.191 4.830 4.640 -0.002 0.000 0.211 136 D C -0.060 176.357 176.300 0.195 0.000 0.998 136 D CA 0.735 54.703 54.000 -0.055 0.000 0.873 136 D CB 0.148 40.864 40.800 -0.141 0.000 0.925 136 D HN 0.553 nan 8.370 nan 0.000 0.524 137 F N -2.021 118.111 119.950 0.303 0.000 2.713 137 F HA 0.355 4.881 4.527 -0.002 0.000 0.311 137 F C -0.004 175.785 175.800 -0.018 0.000 1.141 137 F CA -1.322 56.690 58.000 0.019 0.000 0.939 137 F CB 0.444 39.455 39.000 0.018 0.000 1.325 137 F HN -0.177 nan 8.300 nan 0.000 0.453 138 H N -0.187 118.750 119.070 -0.223 0.000 2.581 138 H HA 0.904 5.459 4.556 -0.002 0.000 0.275 138 H C -0.479 174.724 175.328 -0.209 0.000 1.126 138 H CA -0.186 55.672 56.048 -0.315 0.000 1.097 138 H CB 0.257 29.529 29.762 -0.817 0.000 1.626 138 H HN 1.046 nan 8.280 nan 0.000 0.565 139 A N -0.460 122.319 122.820 -0.069 0.000 2.550 139 A HA 0.654 4.973 4.320 -0.002 0.000 0.295 139 A C -0.453 176.992 177.584 -0.232 0.000 1.001 139 A CA -0.317 51.559 52.037 -0.269 0.000 0.660 139 A CB 0.468 19.012 19.000 -0.760 0.000 1.308 139 A HN 0.977 nan 8.150 nan 0.000 0.426 140 G N -0.692 107.877 108.800 -0.385 0.000 2.320 140 G HA2 0.566 4.525 3.960 -0.002 0.000 0.296 140 G HA3 0.566 4.525 3.960 -0.002 0.000 0.296 140 G C -1.744 172.802 174.900 -0.591 0.000 1.306 140 G CA -0.328 44.449 45.100 -0.539 0.000 0.836 140 G HN 1.077 nan 8.290 nan 0.000 0.517 141 I N 0.557 120.735 120.570 -0.653 0.000 2.377 141 I HA 0.611 4.780 4.170 -0.002 0.000 0.293 141 I C -0.803 174.946 176.117 -0.614 0.000 0.987 141 I CA -0.496 60.601 61.300 -0.338 0.000 1.185 141 I CB 1.371 39.299 38.000 -0.120 0.000 1.341 141 I HN 0.296 nan 8.210 nan 0.000 0.455 142 F N 5.070 125.038 119.950 0.029 0.000 2.654 142 F HA 0.535 5.061 4.527 -0.002 0.000 0.334 142 F C -0.279 175.560 175.800 0.065 0.000 1.078 142 F CA -0.891 57.157 58.000 0.079 0.000 0.986 142 F CB 1.191 40.317 39.000 0.211 0.000 1.362 142 F HN 0.113 nan 8.300 nan 0.000 0.498 143 L N 2.218 123.628 121.223 0.311 0.000 2.360 143 L HA 0.339 4.678 4.340 -0.002 0.000 0.265 143 L C -0.177 176.828 176.870 0.226 0.000 1.066 143 L CA -0.373 54.571 54.840 0.173 0.000 0.929 143 L CB 0.605 42.735 42.059 0.119 0.000 1.306 143 L HN 0.482 nan 8.230 nan 0.000 0.434 144 K N 2.927 123.413 120.400 0.145 0.000 2.276 144 K HA 0.483 4.802 4.320 -0.002 0.000 0.283 144 K C 0.646 177.331 176.600 0.142 0.000 1.044 144 K CA 0.332 56.711 56.287 0.153 0.000 0.944 144 K CB 0.938 33.302 32.500 -0.227 0.000 1.012 144 K HN 0.596 nan 8.250 nan 0.000 0.472 145 G N 2.321 111.212 108.800 0.151 0.000 2.960 145 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.267 145 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.267 145 G C -0.682 174.285 174.900 0.112 0.000 1.492 145 G CA -0.089 45.080 45.100 0.115 0.000 0.953 145 G HN 0.713 nan 8.290 nan 0.000 0.555 146 Q N 0.459 120.311 119.800 0.087 0.000 2.340 146 Q HA 0.462 4.801 4.340 -0.002 0.000 0.249 146 Q C 1.223 177.281 176.000 0.097 0.000 0.957 146 Q CA 1.133 56.982 55.803 0.077 0.000 0.882 146 Q CB 0.199 28.968 28.738 0.051 0.000 1.235 146 Q HN 0.858 nan 8.270 nan 0.000 0.439 147 E N 0.408 120.657 120.200 0.082 0.000 2.971 147 E HA -0.333 4.017 4.350 -0.002 0.000 0.271 147 E C -0.925 175.770 176.600 0.158 0.000 1.053 147 E CA 1.172 57.625 56.400 0.089 0.000 0.817 147 E CB -1.475 28.266 29.700 0.068 0.000 1.410 147 E HN 0.697 nan 8.360 nan 0.000 0.445 148 H N -0.966 118.129 119.070 0.042 0.000 2.894 148 H HA 0.726 5.281 4.556 -0.002 0.000 0.367 148 H C -1.193 174.164 175.328 0.049 0.000 1.144 148 H CA 0.128 56.203 56.048 0.045 0.000 1.180 148 H CB 1.775 31.550 29.762 0.021 0.000 1.758 148 H HN 0.115 nan 8.280 nan 0.000 0.541 149 A N 3.170 125.592 122.820 -0.663 0.000 2.587 149 A HA 0.764 5.083 4.320 -0.002 0.000 0.293 149 A C -1.108 176.166 177.584 -0.517 0.000 1.087 149 A CA -0.023 51.763 52.037 -0.419 0.000 0.692 149 A CB 1.003 19.934 19.000 -0.115 0.000 1.291 149 A HN 1.121 nan 8.150 nan 0.000 0.407 150 V N -1.903 117.875 119.914 -0.227 0.000 3.103 150 V HA 0.893 5.012 4.120 -0.002 0.000 0.311 150 V C -0.831 175.337 176.094 0.123 0.000 1.322 150 V CA -0.936 61.305 62.300 -0.100 0.000 1.063 150 V CB 1.479 33.201 31.823 -0.168 0.000 1.090 150 V HN 1.428 nan 8.190 nan 0.000 0.462 151 F N 1.158 121.119 119.950 0.018 0.000 2.421 151 F HA 0.919 5.446 4.527 -0.001 0.000 0.337 151 F C 0.126 176.058 175.800 0.220 0.000 1.105 151 F CA 0.276 58.349 58.000 0.123 0.000 1.049 151 F CB 1.128 40.159 39.000 0.053 0.000 1.139 151 F HN 1.094 nan 8.300 nan 0.000 0.479 152 A N 4.024 126.617 122.820 -0.378 0.000 2.530 152 A HA 0.903 5.222 4.320 -0.002 0.000 0.288 152 A C -1.145 176.289 177.584 -0.250 0.000 1.172 152 A CA -0.088 51.937 52.037 -0.021 0.000 0.733 152 A CB 1.008 20.234 19.000 0.377 0.000 1.320 152 A HN 1.633 nan 8.150 nan 0.000 0.419 153 C N -1.928 117.423 119.300 0.084 0.000 3.216 153 C HA 0.650 5.109 4.460 -0.002 0.000 0.346 153 C C -1.248 173.337 174.990 -0.674 0.000 1.384 153 C CA -0.601 58.207 59.018 -0.350 0.000 1.208 153 C CB 0.305 27.902 27.740 -0.238 0.000 1.483 153 C HN 1.009 nan 8.230 nan 0.000 0.453 154 V N 3.035 122.434 119.914 -0.859 0.000 2.432 154 V HA 0.634 4.753 4.120 -0.002 0.000 0.271 154 V C 0.989 177.021 176.094 -0.104 0.000 1.046 154 V CA 1.097 62.981 62.300 -0.694 0.000 0.945 154 V CB 0.981 32.489 31.823 -0.525 0.000 0.992 154 V HN 1.231 nan 8.190 nan 0.000 0.471 155 T N 0.749 115.299 114.554 -0.007 0.000 2.910 155 T HA 0.312 4.661 4.350 -0.002 0.000 0.287 155 T C 1.122 175.879 174.700 0.095 0.000 1.050 155 T CA 0.041 62.196 62.100 0.091 0.000 1.011 155 T CB 1.680 70.619 68.868 0.117 0.000 1.195 155 T HN 0.588 nan 8.240 nan 0.000 0.540 156 S N 0.053 115.798 115.700 0.074 0.000 2.537 156 S HA -0.044 4.425 4.470 -0.002 0.000 0.240 156 S C 0.696 175.359 174.600 0.106 0.000 0.981 156 S CA 0.684 58.925 58.200 0.070 0.000 0.948 156 S CB -0.844 62.379 63.200 0.038 0.000 0.759 156 S HN 0.771 nan 8.310 nan 0.000 0.531 157 N N 1.123 119.932 118.700 0.181 0.000 2.416 157 N HA 0.515 5.255 4.740 -0.002 0.000 0.267 157 N C 0.397 176.058 175.510 0.252 0.000 1.294 157 N CA 0.304 53.499 53.050 0.241 0.000 0.891 157 N CB 1.217 39.910 38.487 0.344 0.000 1.238 157 N HN 0.524 nan 8.380 nan 0.000 0.508 158 G N 0.283 109.194 108.800 0.186 0.000 2.582 158 G HA2 -0.248 3.712 3.960 -0.002 0.000 0.222 158 G HA3 -0.248 3.712 3.960 -0.002 0.000 0.222 158 G C -1.256 173.754 174.900 0.182 0.000 1.311 158 G CA -1.061 44.135 45.100 0.159 0.000 0.915 158 G HN 0.171 nan 8.290 nan 0.000 0.528 159 W N -0.166 121.154 121.300 0.033 0.000 2.238 159 W HA 0.669 5.328 4.660 -0.001 0.000 0.321 159 W C 0.126 176.654 176.519 0.015 0.000 1.293 159 W CA 0.329 57.695 57.345 0.036 0.000 1.204 159 W CB 0.513 29.912 29.460 -0.102 0.000 1.167 159 W HN 0.518 nan 8.180 nan 0.000 0.553 160 Y N 1.247 121.701 120.300 0.258 0.000 2.524 160 Y HA 0.673 5.222 4.550 -0.001 0.000 0.344 160 Y C 0.229 176.221 175.900 0.153 0.000 1.012 160 Y CA -1.291 56.923 58.100 0.190 0.000 1.068 160 Y CB 1.831 40.367 38.460 0.127 0.000 1.249 160 Y HN 0.413 nan 8.280 nan 0.000 0.468 161 A N 2.800 125.672 122.820 0.088 0.000 2.340 161 A HA 0.761 5.080 4.320 -0.002 0.000 0.331 161 A C -0.993 176.377 177.584 -0.358 0.000 1.140 161 A CA -0.661 51.290 52.037 -0.144 0.000 0.801 161 A CB 0.515 19.236 19.000 -0.466 0.000 1.234 161 A HN 0.717 nan 8.150 nan 0.000 0.469 162 I N 2.155 122.592 120.570 -0.221 0.000 2.779 162 I HA 0.139 4.308 4.170 -0.002 0.000 0.294 162 I C -0.561 175.366 176.117 -0.316 0.000 1.241 162 I CA -0.403 60.627 61.300 -0.450 0.000 1.069 162 I CB 0.454 38.288 38.000 -0.276 0.000 1.772 162 I HN 0.555 nan 8.210 nan 0.000 0.582 163 D N 4.240 124.445 120.400 -0.325 0.000 2.358 163 D HA -0.025 4.614 4.640 -0.002 0.000 0.258 163 D C 0.954 177.214 176.300 -0.067 0.000 1.223 163 D CA 0.584 54.529 54.000 -0.091 0.000 0.886 163 D CB 0.863 41.727 40.800 0.107 0.000 1.120 163 D HN 0.383 nan 8.370 nan 0.000 0.482 164 D N 3.498 123.879 120.400 -0.031 0.000 2.913 164 D HA -0.320 4.319 4.640 -0.002 0.000 0.555 164 D C 0.601 176.870 176.300 -0.052 0.000 0.581 164 D CA 1.882 55.861 54.000 -0.035 0.000 1.517 164 D CB -0.206 40.595 40.800 0.001 0.000 0.270 164 D HN 0.691 nan 8.370 nan 0.000 0.245 165 E N 1.275 121.470 120.200 -0.008 0.000 2.476 165 E HA 0.095 4.444 4.350 -0.002 0.000 0.196 165 E C -0.381 176.272 176.600 0.088 0.000 1.029 165 E CA -0.039 56.383 56.400 0.037 0.000 0.896 165 E CB 0.564 30.291 29.700 0.045 0.000 1.012 165 E HN 0.326 nan 8.360 nan 0.000 0.475 166 D N -0.088 120.337 120.400 0.040 0.000 2.419 166 D HA 0.367 5.006 4.640 -0.002 0.000 0.234 166 D C -0.771 175.509 176.300 -0.034 0.000 1.014 166 D CA -0.459 53.642 54.000 0.169 0.000 0.919 166 D CB 1.421 42.409 40.800 0.314 0.000 1.366 166 D HN -0.153 nan 8.370 nan 0.000 0.490 167 F N 1.131 121.201 119.950 0.199 0.000 2.518 167 F HA 0.427 4.953 4.527 -0.001 0.000 0.323 167 F C -0.474 175.527 175.800 0.335 0.000 1.129 167 F CA -0.775 57.304 58.000 0.132 0.000 0.920 167 F CB 1.273 40.328 39.000 0.091 0.000 1.160 167 F HN 0.242 nan 8.300 nan 0.000 0.440 168 Y N 1.330 121.921 120.300 0.485 0.000 2.689 168 Y HA 0.720 5.269 4.550 -0.002 0.000 0.333 168 Y C -3.455 172.457 175.900 0.021 0.000 1.208 168 Y CA -3.672 54.628 58.100 0.333 0.000 1.055 168 Y CB 0.669 39.224 38.460 0.157 0.000 1.304 168 Y HN 0.183 nan 8.280 nan 0.000 0.455 169 P HA 0.166 nan 4.420 nan 0.000 0.276 169 P C -1.431 175.977 177.300 0.181 0.000 1.243 169 P CA 0.658 63.508 63.100 -0.415 0.000 0.768 169 P CB 0.366 31.895 31.700 -0.285 0.000 0.856 170 W N 2.808 124.063 121.300 -0.074 0.000 3.425 170 W HA 0.375 5.035 4.660 -0.001 0.000 0.318 170 W C -1.465 175.017 176.519 -0.062 0.000 1.201 170 W CA -0.126 57.226 57.345 0.013 0.000 1.212 170 W CB 1.320 30.833 29.460 0.088 0.000 1.355 170 W HN 0.055 nan 8.180 nan 0.000 0.515 171 T N 6.636 120.702 114.554 -0.813 0.000 2.788 171 T HA 0.414 4.763 4.350 -0.002 0.000 0.296 171 T C -2.467 171.249 174.700 -1.639 0.000 1.009 171 T CA -1.037 60.468 62.100 -0.992 0.000 0.949 171 T CB 1.283 69.785 68.868 -0.611 0.000 0.946 171 T HN 0.027 nan 8.240 nan 0.000 0.453 172 P HA 0.211 nan 4.420 nan 0.000 0.272 172 P C -0.599 176.089 177.300 -1.020 0.000 1.240 172 P CA -0.561 61.419 63.100 -1.866 0.000 0.791 172 P CB 0.523 30.887 31.700 -2.226 0.000 0.978 173 D N 1.685 121.737 120.400 -0.580 0.000 2.380 173 D HA 0.168 4.807 4.640 -0.002 0.000 0.230 173 D C -1.675 174.530 176.300 -0.158 0.000 1.154 173 D CA -2.444 51.376 54.000 -0.300 0.000 0.859 173 D CB 0.345 41.057 40.800 -0.147 0.000 1.045 173 D HN 0.046 nan 8.370 nan 0.000 0.495 174 P HA -0.273 nan 4.420 nan 0.000 0.221 174 P C 1.169 178.518 177.300 0.081 0.000 1.153 174 P CA 1.625 64.729 63.100 0.007 0.000 0.858 174 P CB 0.102 31.753 31.700 -0.083 0.000 0.783 175 S N -2.489 113.223 115.700 0.020 0.000 2.522 175 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 175 S C 1.392 176.033 174.600 0.069 0.000 0.986 175 S CA 0.822 59.043 58.200 0.034 0.000 0.929 175 S CB -0.710 62.492 63.200 0.003 0.000 0.769 175 S HN 0.082 nan 8.310 nan 0.000 0.529 176 D N 1.160 121.634 120.400 0.123 0.000 2.339 176 D HA 0.190 4.829 4.640 -0.002 0.000 0.217 176 D C 0.474 176.899 176.300 0.208 0.000 1.050 176 D CA 0.030 54.132 54.000 0.169 0.000 0.856 176 D CB 0.506 41.442 40.800 0.227 0.000 0.922 176 D HN 0.340 nan 8.370 nan 0.000 0.518 177 V N 1.225 121.267 119.914 0.215 0.000 2.740 177 V HA 0.022 4.141 4.120 -0.002 0.000 0.303 177 V C 1.001 177.025 176.094 -0.116 0.000 1.054 177 V CA 0.283 62.530 62.300 -0.089 0.000 1.106 177 V CB 0.834 32.581 31.823 -0.127 0.000 0.957 177 V HN 0.003 nan 8.190 nan 0.000 0.486 178 L N 5.698 126.783 121.223 -0.229 0.000 2.588 178 L HA 0.359 4.699 4.340 -0.002 0.000 0.194 178 L C -0.188 176.593 176.870 -0.149 0.000 1.070 178 L CA 0.279 55.040 54.840 -0.132 0.000 0.852 178 L CB 0.414 42.405 42.059 -0.113 0.000 1.199 178 L HN 0.443 nan 8.230 nan 0.000 0.486 179 V N 0.867 120.634 119.914 -0.245 0.000 2.540 179 V HA 0.446 4.565 4.120 -0.002 0.000 0.302 179 V C -0.859 175.016 176.094 -0.366 0.000 1.035 179 V CA -0.643 61.494 62.300 -0.272 0.000 0.873 179 V CB 1.475 33.198 31.823 -0.167 0.000 0.992 179 V HN 0.182 nan 8.190 nan 0.000 0.428 180 F N 2.657 122.357 119.950 -0.416 0.000 2.629 180 F HA 0.931 5.457 4.527 -0.001 0.000 0.316 180 F C -0.904 174.696 175.800 -0.333 0.000 1.081 180 F CA -1.462 56.184 58.000 -0.591 0.000 0.954 180 F CB 1.819 40.227 39.000 -0.987 0.000 1.337 180 F HN 0.137 nan 8.300 nan 0.000 0.474 181 V N 3.117 122.968 119.914 -0.104 0.000 2.334 181 V HA 0.450 4.569 4.120 -0.002 0.000 0.281 181 V C -2.271 173.733 176.094 -0.150 0.000 1.016 181 V CA -1.693 60.510 62.300 -0.161 0.000 0.832 181 V CB 1.157 32.808 31.823 -0.286 0.000 0.999 181 V HN 0.654 nan 8.190 nan 0.000 0.439 182 P HA 0.317 nan 4.420 nan 0.000 0.279 182 P C -1.000 176.350 177.300 0.084 0.000 1.252 182 P CA -0.451 62.748 63.100 0.165 0.000 0.811 182 P CB 1.027 32.924 31.700 0.330 0.000 1.035 183 Y N -0.163 120.289 120.300 0.254 0.000 2.357 183 Y HA 0.079 4.628 4.550 -0.002 0.000 0.340 183 Y C 1.419 177.427 175.900 0.180 0.000 1.260 183 Y CA 0.538 58.777 58.100 0.232 0.000 1.425 183 Y CB -0.193 38.345 38.460 0.131 0.000 1.326 183 Y HN 0.383 nan 8.280 nan 0.000 0.580 184 D N 0.497 121.096 120.400 0.331 0.000 2.352 184 D HA 0.006 4.645 4.640 -0.002 0.000 0.238 184 D C -0.042 176.365 176.300 0.178 0.000 1.286 184 D CA -0.195 53.938 54.000 0.221 0.000 0.923 184 D CB 0.369 41.284 40.800 0.191 0.000 1.146 184 D HN 0.373 nan 8.370 nan 0.000 0.471 194 A N 1.642 124.485 122.820 0.039 0.000 2.455 194 A HA 0.121 4.440 4.320 -0.002 0.000 0.244 194 A C 0.464 178.067 177.584 0.031 0.000 1.099 194 A CA 0.585 52.645 52.037 0.038 0.000 0.786 194 A CB 0.211 19.241 19.000 0.049 0.000 1.051 194 A HN 0.790 nan 8.150 nan 0.000 0.508 195 K N -0.437 119.980 120.400 0.028 0.000 2.063 195 K HA 0.018 4.337 4.320 -0.002 0.000 0.204 195 K C 1.925 178.540 176.600 0.026 0.000 1.039 195 K CA 1.073 57.375 56.287 0.024 0.000 0.957 195 K CB -0.436 32.076 32.500 0.020 0.000 0.764 195 K HN 0.444 nan 8.250 nan 0.000 0.447 196 V N 2.472 122.403 119.914 0.029 0.000 2.277 196 V HA -0.349 3.770 4.120 -0.002 0.000 0.255 196 V C 2.033 178.146 176.094 0.032 0.000 1.074 196 V CA 2.076 64.395 62.300 0.030 0.000 1.058 196 V CB -0.668 31.177 31.823 0.036 0.000 0.656 196 V HN 0.426 nan 8.190 nan 0.000 0.449 197 Q N -0.859 118.963 119.800 0.036 0.000 2.402 197 Q HA 0.085 4.424 4.340 -0.002 0.000 0.206 197 Q C 1.354 177.373 176.000 0.032 0.000 0.919 197 Q CA -0.127 55.698 55.803 0.037 0.000 0.923 197 Q CB 0.075 28.840 28.738 0.045 0.000 1.048 197 Q HN 0.527 nan 8.270 nan 0.000 0.515 198 R N 2.415 122.933 120.500 0.029 0.000 2.538 198 R HA 0.003 4.342 4.340 -0.002 0.000 0.282 198 R C -0.570 175.744 176.300 0.023 0.000 1.009 198 R CA 0.291 56.406 56.100 0.026 0.000 1.063 198 R CB 0.433 30.746 30.300 0.023 0.000 0.945 198 R HN -0.007 nan 8.270 nan 0.000 0.414 199 K N 5.949 126.362 120.400 0.022 0.000 2.278 199 K HA 0.099 4.418 4.320 -0.002 0.000 0.289 199 K C -0.408 176.202 176.600 0.017 0.000 1.080 199 K CA 0.027 56.326 56.287 0.019 0.000 0.934 199 K CB 0.335 32.846 32.500 0.019 0.000 1.093 199 K HN 0.422 nan 8.250 nan 0.000 0.459 200 L N 4.904 126.137 121.223 0.015 0.000 2.313 200 L HA 0.194 4.533 4.340 -0.002 0.000 0.282 200 L C 0.443 177.320 176.870 0.012 0.000 1.092 200 L CA -0.360 54.488 54.840 0.013 0.000 0.831 200 L CB 0.169 42.236 42.059 0.013 0.000 1.159 200 L HN 0.448 nan 8.230 nan 0.000 0.442 201 K N 0.000 120.407 120.400 0.011 0.000 2.780 201 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 201 K CA 0.000 56.293 56.287 0.010 0.000 0.838 201 K CB 0.000 32.506 32.500 0.010 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543