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 3cfi_1_K DATA FIRST_RESID 32 DATA SEQUENCE ELSQERTARL NELQRALVMM DSDFRQIALR QTRTXXXXPS KKLLHWADYL DATA SEQUENCE LDSDNKGIMF ARLGWHNPQQ QFXXGEVTKV GYRIKDERLE RVWWRYPDTP DATA SEQUENCE AGQEGVVTPL LSDVEELNVR FYDGKQWINE WSNELTLPAA ISVELTLKDY DATA SEQUENCE GKIARTYLT 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.602 176.600 0.004 0.000 1.382 32 E CA 0.000 56.402 56.400 0.004 0.000 0.976 32 E CB 0.000 29.702 29.700 0.003 0.000 0.812 33 L N -0.369 120.857 121.223 0.004 0.000 3.076 33 L HA 0.428 4.763 4.340 -0.008 0.000 0.271 33 L C 1.982 178.857 176.870 0.008 0.000 1.152 33 L CA 0.673 55.516 54.840 0.004 0.000 0.996 33 L CB 0.413 42.473 42.059 0.000 0.000 1.453 33 L HN 0.123 nan 8.230 nan 0.000 0.571 34 S N 0.016 115.722 115.700 0.010 0.000 2.400 34 S HA -0.213 4.253 4.470 -0.008 0.000 0.232 34 S C 1.735 176.345 174.600 0.017 0.000 1.025 34 S CA 1.474 59.683 58.200 0.015 0.000 0.993 34 S CB -0.581 62.626 63.200 0.012 0.000 0.808 34 S HN 0.670 nan 8.310 nan 0.000 0.478 35 Q N 1.010 120.818 119.800 0.013 0.000 2.124 35 Q HA -0.188 4.147 4.340 -0.008 0.000 0.202 35 Q C 2.301 178.312 176.000 0.018 0.000 0.977 35 Q CA 1.752 57.563 55.803 0.014 0.000 0.850 35 Q CB -0.277 28.467 28.738 0.010 0.000 0.901 35 Q HN 0.896 nan 8.270 nan 0.000 0.429 36 E N 0.753 120.963 120.200 0.017 0.000 2.077 36 E HA -0.188 4.157 4.350 -0.008 0.000 0.193 36 E C 1.872 178.491 176.600 0.032 0.000 0.989 36 E CA 1.168 57.579 56.400 0.019 0.000 0.800 36 E CB -0.004 29.703 29.700 0.011 0.000 0.746 36 E HN 0.034 nan 8.360 nan 0.000 0.452 37 R N -0.099 120.423 120.500 0.037 0.000 2.119 37 R HA 0.047 4.383 4.340 -0.008 0.000 0.222 37 R C 2.247 178.591 176.300 0.072 0.000 1.088 37 R CA 1.579 57.718 56.100 0.066 0.000 0.984 37 R CB -0.726 29.613 30.300 0.066 0.000 0.884 37 R HN 0.335 nan 8.270 nan 0.000 0.447 38 T N 0.944 115.525 114.554 0.045 0.000 2.821 38 T HA -0.061 4.284 4.350 -0.008 0.000 0.267 38 T C 1.837 176.557 174.700 0.033 0.000 1.046 38 T CA 1.342 63.462 62.100 0.034 0.000 1.139 38 T CB -0.096 68.784 68.868 0.021 0.000 0.871 38 T HN 0.304 nan 8.240 nan 0.000 0.454 39 A N 1.680 124.520 122.820 0.033 0.000 1.969 39 A HA -0.025 4.291 4.320 -0.008 0.000 0.218 39 A C 2.248 179.859 177.584 0.044 0.000 1.169 39 A CA 1.503 53.558 52.037 0.031 0.000 0.635 39 A CB -0.440 18.575 19.000 0.026 0.000 0.810 39 A HN 0.275 nan 8.150 nan 0.000 0.445 40 R N 0.320 120.859 120.500 0.064 0.000 2.096 40 R HA 0.011 4.346 4.340 -0.008 0.000 0.235 40 R C 1.763 178.121 176.300 0.096 0.000 1.127 40 R CA 1.568 57.727 56.100 0.097 0.000 0.968 40 R CB -0.891 29.496 30.300 0.145 0.000 0.861 40 R HN 0.511 nan 8.270 nan 0.000 0.440 41 L N 0.364 121.629 121.223 0.070 0.000 2.093 41 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 41 L C 1.776 178.649 176.870 0.005 0.000 1.085 41 L CA 1.239 56.085 54.840 0.010 0.000 0.755 41 L CB -0.586 41.464 42.059 -0.015 0.000 0.904 41 L HN 0.230 nan 8.230 nan 0.000 0.435 42 N N 0.081 118.791 118.700 0.016 0.000 2.120 42 N HA -0.226 4.509 4.740 -0.008 0.000 0.188 42 N C 1.745 177.267 175.510 0.021 0.000 1.024 42 N CA 1.205 54.263 53.050 0.014 0.000 0.852 42 N CB -0.164 38.332 38.487 0.015 0.000 1.003 42 N HN 0.378 nan 8.380 nan 0.000 0.424 43 E N 0.148 120.367 120.200 0.032 0.000 2.077 43 E HA -0.158 4.188 4.350 -0.008 0.000 0.193 43 E C 1.805 178.430 176.600 0.041 0.000 0.989 43 E CA 0.629 57.053 56.400 0.039 0.000 0.800 43 E CB -0.053 29.676 29.700 0.049 0.000 0.746 43 E HN 0.105 nan 8.360 nan 0.000 0.452 44 L N 1.171 122.416 121.223 0.037 0.000 2.083 44 L HA -0.184 4.152 4.340 -0.008 0.000 0.209 44 L C 2.219 179.097 176.870 0.013 0.000 1.083 44 L CA 1.701 56.556 54.840 0.024 0.000 0.752 44 L CB -0.455 41.602 42.059 -0.003 0.000 0.899 44 L HN 0.133 nan 8.230 nan 0.000 0.433 45 Q N -0.354 119.449 119.800 0.006 0.000 2.119 45 Q HA -0.152 4.184 4.340 -0.008 0.000 0.201 45 Q C 2.390 178.404 176.000 0.025 0.000 0.972 45 Q CA 1.283 57.090 55.803 0.007 0.000 0.847 45 Q CB -0.147 28.590 28.738 -0.002 0.000 0.903 45 Q HN 0.553 nan 8.270 nan 0.000 0.433 46 R N -0.085 120.433 120.500 0.029 0.000 2.091 46 R HA -0.124 4.211 4.340 -0.008 0.000 0.238 46 R C 2.205 178.539 176.300 0.057 0.000 1.136 46 R CA 1.278 57.400 56.100 0.037 0.000 0.959 46 R CB -0.331 29.988 30.300 0.033 0.000 0.856 46 R HN 0.188 nan 8.270 nan 0.000 0.437 47 A N 1.225 124.083 122.820 0.065 0.000 1.873 47 A HA -0.122 4.194 4.320 -0.008 0.000 0.215 47 A C 2.229 179.872 177.584 0.098 0.000 1.186 47 A CA 1.089 53.182 52.037 0.093 0.000 0.616 47 A CB -0.559 18.493 19.000 0.085 0.000 0.823 47 A HN 0.168 nan 8.150 nan 0.000 0.442 48 L N -0.439 120.825 121.223 0.069 0.000 2.046 48 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 48 L C 2.504 179.442 176.870 0.114 0.000 1.077 48 L CA 1.090 55.976 54.840 0.077 0.000 0.747 48 L CB -0.503 41.576 42.059 0.034 0.000 0.896 48 L HN 0.250 nan 8.230 nan 0.000 0.432 49 V N -0.807 119.159 119.914 0.087 0.000 2.515 49 V HA -0.274 3.841 4.120 -0.008 0.000 0.250 49 V C 2.554 178.710 176.094 0.102 0.000 1.058 49 V CA 1.324 63.676 62.300 0.087 0.000 1.064 49 V CB -0.393 31.462 31.823 0.054 0.000 0.675 49 V HN 0.375 nan 8.190 nan 0.000 0.461 50 M N -1.136 118.529 119.600 0.110 0.000 2.132 50 M HA -0.127 4.348 4.480 -0.008 0.000 0.263 50 M C 2.201 178.629 176.300 0.213 0.000 1.065 50 M CA 1.899 57.278 55.300 0.131 0.000 1.122 50 M CB -0.808 31.877 32.600 0.141 0.000 1.365 50 M HN 0.323 nan 8.290 nan 0.000 0.411 51 M N -0.254 119.484 119.600 0.231 0.000 2.175 51 M HA -0.209 4.266 4.480 -0.008 0.000 0.264 51 M C 1.401 177.810 176.300 0.181 0.000 1.063 51 M CA 1.400 56.849 55.300 0.249 0.000 1.119 51 M CB -0.528 32.151 32.600 0.131 0.000 1.377 51 M HN 0.127 nan 8.290 nan 0.000 0.415 52 D N 0.254 120.770 120.400 0.193 0.000 2.123 52 D HA -0.135 4.501 4.640 -0.008 0.000 0.196 52 D C 2.143 178.510 176.300 0.111 0.000 0.992 52 D CA 1.905 56.024 54.000 0.198 0.000 0.833 52 D CB -0.284 40.654 40.800 0.230 0.000 0.954 52 D HN 0.370 nan 8.370 nan 0.000 0.455 53 S N -0.350 115.416 115.700 0.111 0.000 2.447 53 S HA -0.106 4.360 4.470 -0.008 0.000 0.233 53 S C 1.203 175.852 174.600 0.082 0.000 1.006 53 S CA 0.962 59.215 58.200 0.090 0.000 0.957 53 S CB -0.023 63.213 63.200 0.061 0.000 0.773 53 S HN 0.106 nan 8.310 nan 0.000 0.507 54 D N 0.653 121.110 120.400 0.096 0.000 2.468 54 D HA 0.260 4.895 4.640 -0.008 0.000 0.243 54 D C 1.278 177.601 176.300 0.038 0.000 0.994 54 D CA 0.561 54.624 54.000 0.105 0.000 0.932 54 D CB -0.413 40.483 40.800 0.159 0.000 1.078 54 D HN 0.366 nan 8.370 nan 0.000 0.473 55 F N 0.959 120.835 119.950 -0.124 0.000 2.365 55 F HA 0.066 4.589 4.527 -0.007 0.000 0.300 55 F C 2.126 177.734 175.800 -0.321 0.000 1.090 55 F CA 0.796 58.526 58.000 -0.450 0.000 1.408 55 F CB 0.000 38.302 39.000 -1.164 0.000 1.060 55 F HN -0.183 nan 8.300 nan 0.000 0.534 56 R N -0.298 120.189 120.500 -0.021 0.000 2.200 56 R HA 0.008 4.343 4.340 -0.008 0.000 0.208 56 R C 0.784 177.134 176.300 0.083 0.000 1.033 56 R CA 0.653 56.802 56.100 0.082 0.000 1.000 56 R CB -0.139 30.241 30.300 0.133 0.000 0.906 56 R HN 0.345 nan 8.270 nan 0.000 0.462 57 Q N 0.712 120.560 119.800 0.080 0.000 2.241 57 Q HA 0.261 4.596 4.340 -0.008 0.000 0.296 57 Q C -0.621 175.436 176.000 0.096 0.000 0.889 57 Q CA -0.210 55.661 55.803 0.113 0.000 1.089 57 Q CB 0.804 29.628 28.738 0.143 0.000 1.195 57 Q HN 0.248 nan 8.270 nan 0.000 0.451 58 I N 1.756 122.350 120.570 0.041 0.000 2.587 58 I HA 0.074 4.239 4.170 -0.008 0.000 0.284 58 I C 0.519 176.671 176.117 0.059 0.000 1.134 58 I CA -0.241 61.074 61.300 0.026 0.000 1.410 58 I CB 0.567 38.475 38.000 -0.154 0.000 1.392 58 I HN 0.183 nan 8.210 nan 0.000 0.545 59 A N 7.500 130.376 122.820 0.093 0.000 2.354 59 A HA 0.456 4.771 4.320 -0.008 0.000 0.269 59 A C 0.042 177.663 177.584 0.062 0.000 1.109 59 A CA -0.525 51.551 52.037 0.067 0.000 0.800 59 A CB 0.367 19.397 19.000 0.051 0.000 1.045 59 A HN 0.771 nan 8.150 nan 0.000 0.489 60 L N 2.751 124.003 121.223 0.049 0.000 2.391 60 L HA 0.269 4.604 4.340 -0.008 0.000 0.249 60 L C 0.756 177.650 176.870 0.041 0.000 1.308 60 L CA 0.320 55.187 54.840 0.046 0.000 1.209 60 L CB -0.771 41.313 42.059 0.042 0.000 1.401 60 L HN 0.722 nan 8.230 nan 0.000 0.416 61 R N 1.118 121.648 120.500 0.050 0.000 2.548 61 R HA 0.317 4.653 4.340 -0.008 0.000 0.280 61 R C -0.968 175.364 176.300 0.055 0.000 1.061 61 R CA -0.663 55.461 56.100 0.040 0.000 0.915 61 R CB 1.503 31.818 30.300 0.025 0.000 1.210 61 R HN 0.318 nan 8.270 nan 0.000 0.442 62 Q N 2.085 121.911 119.800 0.044 0.000 2.304 62 Q HA 0.176 4.512 4.340 -0.008 0.000 0.260 62 Q C -0.243 175.793 176.000 0.059 0.000 0.965 62 Q CA 0.149 55.986 55.803 0.057 0.000 0.898 62 Q CB 1.523 30.282 28.738 0.034 0.000 1.196 62 Q HN 0.639 nan 8.270 nan 0.000 0.402 63 T N -0.016 114.609 114.554 0.118 0.000 2.950 63 T HA 0.619 4.964 4.350 -0.008 0.000 0.288 63 T C -0.386 174.376 174.700 0.103 0.000 1.035 63 T CA -1.063 61.069 62.100 0.053 0.000 1.028 63 T CB 1.935 70.779 68.868 -0.039 0.000 1.109 63 T HN 0.497 nan 8.240 nan 0.000 0.514 64 R N 0.084 120.552 120.500 -0.053 0.000 2.589 64 R HA 0.601 4.936 4.340 -0.008 0.000 0.293 64 R C -0.236 175.961 176.300 -0.172 0.000 0.963 64 R CA -0.503 55.577 56.100 -0.032 0.000 0.905 64 R CB 1.831 32.107 30.300 -0.039 0.000 1.144 64 R HN 0.844 nan 8.270 nan 0.000 0.459 71 S N 0.591 116.328 115.700 0.062 0.000 2.570 71 S HA 0.726 5.192 4.470 -0.008 0.000 0.270 71 S C -1.274 173.395 174.600 0.114 0.000 1.149 71 S CA -0.971 57.276 58.200 0.079 0.000 0.837 71 S CB 2.743 66.008 63.200 0.107 0.000 1.124 71 S HN 0.328 nan 8.310 nan 0.000 0.465 72 K N 1.706 122.148 120.400 0.070 0.000 2.604 72 K HA 0.499 4.815 4.320 -0.008 0.000 0.247 72 K C -1.377 175.212 176.600 -0.018 0.000 0.956 72 K CA -0.432 55.898 56.287 0.071 0.000 0.896 72 K CB 0.450 32.969 32.500 0.032 0.000 1.131 72 K HN 0.545 nan 8.250 nan 0.000 0.440 73 K N 3.539 123.882 120.400 -0.094 0.000 2.439 73 K HA 0.351 4.667 4.320 -0.008 0.000 0.260 73 K C 0.315 176.860 176.600 -0.092 0.000 1.032 73 K CA -0.852 55.293 56.287 -0.237 0.000 0.882 73 K CB 1.483 33.653 32.500 -0.551 0.000 1.420 73 K HN 0.338 nan 8.250 nan 0.000 0.455 74 L N 0.425 121.630 121.223 -0.030 0.000 2.102 74 L HA 0.154 4.489 4.340 -0.008 0.000 0.202 74 L C 0.351 177.305 176.870 0.140 0.000 1.076 74 L CA 0.901 55.788 54.840 0.079 0.000 0.761 74 L CB 0.237 42.358 42.059 0.103 0.000 0.921 74 L HN 0.270 nan 8.230 nan 0.000 0.444 75 L N -0.523 120.767 121.223 0.111 0.000 2.319 75 L HA 0.312 4.647 4.340 -0.008 0.000 0.281 75 L C -1.113 175.846 176.870 0.148 0.000 1.005 75 L CA -0.645 54.312 54.840 0.195 0.000 0.828 75 L CB 1.484 43.589 42.059 0.077 0.000 1.227 75 L HN 0.069 nan 8.230 nan 0.000 0.415 76 H N 2.858 122.103 119.070 0.292 0.000 2.489 76 H HA 0.345 4.896 4.556 -0.008 0.000 0.322 76 H C -1.108 174.508 175.328 0.480 0.000 1.091 76 H CA -0.147 56.075 56.048 0.291 0.000 1.291 76 H CB 1.165 31.042 29.762 0.192 0.000 1.436 76 H HN 0.548 nan 8.280 nan 0.000 0.480 77 W N 3.683 125.157 121.300 0.290 0.000 3.089 77 W HA 0.573 5.229 4.660 -0.008 0.000 0.333 77 W C -1.953 174.701 176.519 0.225 0.000 1.053 77 W CA -0.570 56.962 57.345 0.313 0.000 1.257 77 W CB 0.948 30.670 29.460 0.436 0.000 1.281 77 W HN 0.748 nan 8.180 nan 0.000 0.427 78 A N 3.853 126.473 122.820 -0.333 0.000 2.564 78 A HA 0.443 4.758 4.320 -0.008 0.000 0.291 78 A C -1.221 176.088 177.584 -0.457 0.000 1.102 78 A CA -0.689 51.116 52.037 -0.386 0.000 0.660 78 A CB 1.536 20.470 19.000 -0.109 0.000 1.283 78 A HN 0.426 nan 8.150 nan 0.000 0.430 79 D N 0.232 120.370 120.400 -0.436 0.000 2.382 79 D HA 0.382 5.017 4.640 -0.008 0.000 0.245 79 D C -0.231 175.825 176.300 -0.406 0.000 1.120 79 D CA 1.110 54.750 54.000 -0.601 0.000 0.890 79 D CB 0.140 40.422 40.800 -0.864 0.000 1.201 79 D HN 0.601 nan 8.370 nan 0.000 0.433 80 Y N -1.826 118.448 120.300 -0.043 0.000 4.604 80 Y HA -0.279 4.266 4.550 -0.008 0.000 0.230 80 Y C 0.578 176.490 175.900 0.020 0.000 1.066 80 Y CA -0.645 57.454 58.100 -0.002 0.000 1.990 80 Y CB -1.510 36.950 38.460 0.001 0.000 1.619 80 Y HN 0.317 nan 8.280 nan 0.000 0.649 81 L N 1.736 123.025 121.223 0.110 0.000 2.416 81 L HA 0.299 4.635 4.340 -0.008 0.000 0.272 81 L C 0.987 177.949 176.870 0.154 0.000 1.161 81 L CA 0.189 55.102 54.840 0.121 0.000 0.845 81 L CB 0.473 42.599 42.059 0.112 0.000 1.119 81 L HN 0.267 nan 8.230 nan 0.000 0.464 82 L N 3.800 125.117 121.223 0.157 0.000 4.040 82 L HA -0.261 4.074 4.340 -0.008 0.000 0.410 82 L C 0.466 177.413 176.870 0.129 0.000 1.187 82 L CA 0.669 55.611 54.840 0.169 0.000 0.956 82 L CB -2.097 40.087 42.059 0.208 0.000 2.022 82 L HN 0.920 nan 8.230 nan 0.000 0.897 83 D N 0.053 120.527 120.400 0.124 0.000 2.772 83 D HA -0.175 4.460 4.640 -0.008 0.000 0.233 83 D C 0.554 176.923 176.300 0.115 0.000 1.143 83 D CA 1.282 55.343 54.000 0.101 0.000 0.700 83 D CB -0.346 40.491 40.800 0.062 0.000 1.076 83 D HN 0.570 nan 8.370 nan 0.000 0.430 84 S N -0.593 115.203 115.700 0.161 0.000 2.576 84 S HA 0.107 4.572 4.470 -0.008 0.000 0.276 84 S C 1.157 175.886 174.600 0.215 0.000 1.339 84 S CA -0.140 58.161 58.200 0.168 0.000 1.039 84 S CB 0.930 64.228 63.200 0.164 0.000 0.902 84 S HN 0.165 nan 8.310 nan 0.000 0.516 85 D N 2.258 122.758 120.400 0.167 0.000 2.219 85 D HA -0.010 4.625 4.640 -0.008 0.000 0.205 85 D C 1.052 177.514 176.300 0.269 0.000 0.970 85 D CA 1.412 55.514 54.000 0.169 0.000 0.851 85 D CB -0.026 40.838 40.800 0.107 0.000 0.943 85 D HN 0.772 nan 8.370 nan 0.000 0.488 86 N N -1.073 117.747 118.700 0.200 0.000 2.342 86 N HA 0.073 4.808 4.740 -0.008 0.000 0.128 86 N C -0.231 175.257 175.510 -0.037 0.000 1.745 86 N CA -0.452 52.660 53.050 0.103 0.000 1.221 86 N CB 0.477 39.005 38.487 0.069 0.000 1.349 86 N HN -0.362 nan 8.380 nan 0.000 0.294 87 K N 0.013 120.372 120.400 -0.069 0.000 2.202 87 K HA 0.532 4.847 4.320 -0.008 0.000 0.264 87 K C -0.188 176.399 176.600 -0.022 0.000 1.010 87 K CA -0.169 55.989 56.287 -0.215 0.000 0.940 87 K CB 0.898 33.218 32.500 -0.299 0.000 0.983 87 K HN 0.659 nan 8.250 nan 0.000 0.475 88 G N 1.357 110.119 108.800 -0.063 0.000 2.638 88 G HA2 0.616 4.571 3.960 -0.008 0.000 0.302 88 G HA3 0.616 4.571 3.960 -0.008 0.000 0.302 88 G C -1.375 173.753 174.900 0.381 0.000 1.365 88 G CA -0.545 44.672 45.100 0.194 0.000 0.987 88 G HN 0.528 nan 8.290 nan 0.000 0.495 89 I N 1.337 122.249 120.570 0.571 0.000 2.689 89 I HA 0.827 4.992 4.170 -0.008 0.000 0.299 89 I C -0.814 175.603 176.117 0.500 0.000 1.059 89 I CA -1.472 60.263 61.300 0.725 0.000 1.055 89 I CB 2.160 40.704 38.000 0.906 0.000 1.243 89 I HN 0.532 nan 8.210 nan 0.000 0.425 90 M N 7.911 127.794 119.600 0.471 0.000 2.365 90 M HA 0.515 4.991 4.480 -0.008 0.000 0.287 90 M C -2.089 174.398 176.300 0.313 0.000 1.154 90 M CA -0.431 54.983 55.300 0.190 0.000 0.941 90 M CB 1.955 34.560 32.600 0.008 0.000 1.704 90 M HN 0.605 nan 8.290 nan 0.000 0.479 91 F N 1.411 121.432 119.950 0.117 0.000 2.773 91 F HA 0.900 5.423 4.527 -0.008 0.000 0.314 91 F C -1.281 174.539 175.800 0.034 0.000 1.160 91 F CA -1.192 56.866 58.000 0.095 0.000 0.920 91 F CB 0.543 39.585 39.000 0.069 0.000 1.323 91 F HN 0.598 nan 8.300 nan 0.000 0.457 92 A N 1.620 124.615 122.820 0.292 0.000 2.354 92 A HA 0.763 5.078 4.320 -0.008 0.000 0.269 92 A C -0.431 177.299 177.584 0.243 0.000 1.109 92 A CA -0.582 51.553 52.037 0.164 0.000 0.800 92 A CB 0.760 19.825 19.000 0.108 0.000 1.045 92 A HN 0.893 nan 8.150 nan 0.000 0.489 93 R N 1.620 122.206 120.500 0.143 0.000 2.686 93 R HA 0.575 4.910 4.340 -0.008 0.000 0.283 93 R C -2.046 174.286 176.300 0.053 0.000 0.978 93 R CA -0.777 55.406 56.100 0.138 0.000 0.897 93 R CB 1.341 31.713 30.300 0.120 0.000 1.192 93 R HN 0.588 nan 8.270 nan 0.000 0.457 94 L N 3.514 124.749 121.223 0.021 0.000 2.276 94 L HA 0.597 4.932 4.340 -0.008 0.000 0.286 94 L C -0.599 176.163 176.870 -0.181 0.000 1.024 94 L CA -0.002 54.770 54.840 -0.114 0.000 0.826 94 L CB 1.351 43.355 42.059 -0.091 0.000 1.211 94 L HN 0.753 nan 8.230 nan 0.000 0.422 95 G N 2.965 111.594 108.800 -0.284 0.000 2.432 95 G HA2 0.460 4.415 3.960 -0.008 0.000 0.331 95 G HA3 0.460 4.415 3.960 -0.008 0.000 0.331 95 G C -0.675 173.932 174.900 -0.489 0.000 1.170 95 G CA -0.354 44.617 45.100 -0.215 0.000 0.943 95 G HN 0.807 nan 8.290 nan 0.000 0.483 96 W N -1.593 119.618 121.300 -0.148 0.000 2.974 96 W HA 0.250 4.905 4.660 -0.008 0.000 0.250 96 W C 0.650 176.905 176.519 -0.441 0.000 1.074 96 W CA -0.107 57.017 57.345 -0.367 0.000 1.410 96 W CB 0.638 29.716 29.460 -0.635 0.000 0.846 96 W HN 0.569 nan 8.180 nan 0.000 0.680 97 H N -0.031 119.179 119.070 0.233 0.000 2.474 97 H HA 0.199 4.751 4.556 -0.008 0.000 0.250 97 H C -0.144 175.238 175.328 0.089 0.000 1.307 97 H CA -0.420 55.714 56.048 0.144 0.000 1.058 97 H CB -0.324 29.506 29.762 0.113 0.000 1.693 97 H HN -0.210 nan 8.280 nan 0.000 0.552 98 N N 2.994 121.782 118.700 0.146 0.000 2.431 98 N HA 0.002 4.737 4.740 -0.008 0.000 0.265 98 N C -1.470 174.111 175.510 0.119 0.000 1.184 98 N CA -1.690 51.436 53.050 0.127 0.000 0.943 98 N CB 1.231 39.800 38.487 0.137 0.000 1.080 98 N HN 0.256 nan 8.380 nan 0.000 0.477 99 P HA -0.128 nan 4.420 nan 0.000 0.226 99 P C 1.090 178.439 177.300 0.082 0.000 1.153 99 P CA 0.816 63.960 63.100 0.073 0.000 0.777 99 P CB 0.487 32.218 31.700 0.052 0.000 0.794 100 Q N 0.847 120.713 119.800 0.111 0.000 2.061 100 Q HA -0.171 4.164 4.340 -0.008 0.000 0.204 100 Q C 0.739 176.829 176.000 0.149 0.000 0.984 100 Q CA 1.426 57.303 55.803 0.123 0.000 0.846 100 Q CB -0.037 28.782 28.738 0.134 0.000 0.902 100 Q HN 0.412 nan 8.270 nan 0.000 0.421 101 Q N 0.010 119.921 119.800 0.185 0.000 2.786 101 Q HA 0.292 4.628 4.340 -0.008 0.000 0.240 101 Q C -1.504 174.668 176.000 0.287 0.000 0.928 101 Q CA -0.292 55.705 55.803 0.324 0.000 0.721 101 Q CB 1.107 30.076 28.738 0.385 0.000 1.318 101 Q HN 0.096 nan 8.270 nan 0.000 0.474 102 Q N 3.100 122.887 119.800 -0.022 0.000 2.678 102 Q HA 0.325 4.660 4.340 -0.008 0.000 0.222 102 Q C -1.199 174.567 176.000 -0.390 0.000 1.281 102 Q CA 0.320 56.052 55.803 -0.119 0.000 0.994 102 Q CB -0.025 28.636 28.738 -0.129 0.000 1.452 102 Q HN 0.487 nan 8.270 nan 0.000 0.570 107 E N 1.542 121.451 120.200 -0.484 0.000 2.278 107 E HA 0.535 4.881 4.350 -0.008 0.000 0.272 107 E C -1.022 175.448 176.600 -0.215 0.000 0.890 107 E CA -0.685 55.571 56.400 -0.241 0.000 0.770 107 E CB 2.667 32.295 29.700 -0.120 0.000 1.212 107 E HN 0.321 nan 8.360 nan 0.000 0.415 108 V N 3.641 123.474 119.914 -0.135 0.000 2.407 108 V HA 0.471 4.587 4.120 -0.008 0.000 0.278 108 V C 0.069 176.147 176.094 -0.027 0.000 1.037 108 V CA -0.224 62.029 62.300 -0.077 0.000 0.900 108 V CB 1.109 32.894 31.823 -0.063 0.000 0.983 108 V HN 0.815 nan 8.190 nan 0.000 0.459 109 T N 1.628 116.199 114.554 0.028 0.000 2.903 109 T HA 0.568 4.913 4.350 -0.008 0.000 0.299 109 T C -0.766 173.987 174.700 0.088 0.000 1.093 109 T CA -1.002 61.132 62.100 0.057 0.000 1.002 109 T CB 2.014 70.981 68.868 0.165 0.000 1.127 109 T HN 0.507 nan 8.240 nan 0.000 0.488 110 K N 1.233 121.663 120.400 0.050 0.000 2.218 110 K HA 0.628 4.944 4.320 -0.008 0.000 0.276 110 K C -0.313 176.453 176.600 0.278 0.000 1.022 110 K CA -0.630 55.670 56.287 0.021 0.000 0.946 110 K CB 0.620 32.969 32.500 -0.252 0.000 1.000 110 K HN 0.699 nan 8.250 nan 0.000 0.468 111 V N -0.504 119.462 119.914 0.085 0.000 3.130 111 V HA 0.972 5.087 4.120 -0.008 0.000 0.310 111 V C -0.381 175.621 176.094 -0.153 0.000 1.158 111 V CA -0.569 61.769 62.300 0.064 0.000 1.029 111 V CB 1.702 33.397 31.823 -0.213 0.000 1.057 111 V HN 0.890 nan 8.190 nan 0.000 0.436 112 G N 0.015 108.743 108.800 -0.119 0.000 2.623 112 G HA2 0.688 4.643 3.960 -0.008 0.000 0.290 112 G HA3 0.688 4.643 3.960 -0.008 0.000 0.290 112 G C -2.527 172.248 174.900 -0.208 0.000 1.437 112 G CA -0.672 44.395 45.100 -0.055 0.000 0.798 112 G HN 0.834 nan 8.290 nan 0.000 0.488 113 Y N -0.372 120.031 120.300 0.173 0.000 2.545 113 Y HA 0.806 5.352 4.550 -0.007 0.000 0.348 113 Y C 0.602 176.638 175.900 0.227 0.000 1.002 113 Y CA -0.737 57.488 58.100 0.209 0.000 1.039 113 Y CB 2.778 41.420 38.460 0.304 0.000 1.271 113 Y HN 0.924 nan 8.280 nan 0.000 0.467 114 R N 0.869 121.573 120.500 0.339 0.000 2.747 114 R HA 0.692 5.027 4.340 -0.008 0.000 0.272 114 R C -2.362 174.066 176.300 0.212 0.000 1.032 114 R CA -0.895 55.356 56.100 0.251 0.000 0.896 114 R CB 1.243 31.649 30.300 0.176 0.000 1.253 114 R HN 0.445 nan 8.270 nan 0.000 0.461 115 I N 1.188 121.861 120.570 0.171 0.000 2.378 115 I HA 0.474 4.639 4.170 -0.008 0.000 0.291 115 I C -0.805 175.378 176.117 0.109 0.000 0.992 115 I CA -0.706 60.676 61.300 0.137 0.000 1.154 115 I CB 1.450 39.527 38.000 0.129 0.000 1.315 115 I HN 0.633 nan 8.210 nan 0.000 0.448 116 K N 4.752 125.204 120.400 0.087 0.000 2.535 116 K HA 0.370 4.685 4.320 -0.008 0.000 0.250 116 K C -0.826 175.805 176.600 0.052 0.000 0.948 116 K CA -0.254 56.072 56.287 0.065 0.000 0.796 116 K CB 0.992 33.523 32.500 0.053 0.000 1.216 116 K HN 0.489 nan 8.250 nan 0.000 0.432 117 D N 4.140 124.566 120.400 0.044 0.000 2.708 117 D HA -0.200 4.435 4.640 -0.008 0.000 0.236 117 D C -0.851 175.473 176.300 0.040 0.000 1.146 117 D CA 1.485 55.506 54.000 0.035 0.000 0.662 117 D CB -0.635 40.181 40.800 0.027 0.000 1.059 117 D HN 0.909 nan 8.370 nan 0.000 0.428 118 E N -2.014 118.215 120.200 0.049 0.000 2.476 118 E HA -0.295 4.050 4.350 -0.008 0.000 0.251 118 E C 0.098 176.731 176.600 0.055 0.000 1.130 118 E CA 0.849 57.280 56.400 0.051 0.000 0.736 118 E CB -0.959 28.765 29.700 0.039 0.000 1.298 118 E HN 0.535 nan 8.360 nan 0.000 0.400 119 R N 0.360 120.898 120.500 0.063 0.000 2.621 119 R HA 0.464 4.799 4.340 -0.008 0.000 0.292 119 R C -0.401 175.955 176.300 0.094 0.000 0.969 119 R CA -1.080 55.062 56.100 0.070 0.000 0.887 119 R CB 1.497 31.831 30.300 0.057 0.000 1.180 119 R HN 0.008 nan 8.270 nan 0.000 0.450 120 L N 2.326 123.617 121.223 0.112 0.000 2.410 120 L HA 0.172 4.507 4.340 -0.008 0.000 0.273 120 L C -0.594 176.373 176.870 0.163 0.000 1.144 120 L CA 0.885 55.822 54.840 0.161 0.000 0.863 120 L CB 0.393 42.557 42.059 0.175 0.000 1.140 120 L HN 0.568 nan 8.230 nan 0.000 0.463 121 E N 4.787 125.091 120.200 0.173 0.000 2.248 121 E HA 0.396 4.741 4.350 -0.008 0.000 0.267 121 E C -1.092 175.531 176.600 0.038 0.000 0.877 121 E CA -0.937 55.519 56.400 0.094 0.000 0.759 121 E CB 1.976 31.703 29.700 0.045 0.000 1.182 121 E HN 0.505 nan 8.360 nan 0.000 0.418 122 R N 2.328 122.764 120.500 -0.107 0.000 2.297 122 R HA 0.378 4.713 4.340 -0.008 0.000 0.308 122 R C -1.102 175.012 176.300 -0.310 0.000 1.029 122 R CA -0.380 55.457 56.100 -0.438 0.000 0.929 122 R CB 0.806 30.848 30.300 -0.430 0.000 1.046 122 R HN 0.258 nan 8.270 nan 0.000 0.461 123 V N 5.096 124.792 119.914 -0.363 0.000 2.459 123 V HA 0.404 4.519 4.120 -0.008 0.000 0.295 123 V C -0.938 174.926 176.094 -0.383 0.000 1.029 123 V CA -0.747 61.310 62.300 -0.405 0.000 0.874 123 V CB 1.336 32.879 31.823 -0.468 0.000 0.985 123 V HN 0.771 nan 8.190 nan 0.000 0.438 124 W N 5.772 126.682 121.300 -0.651 0.000 2.781 124 W HA 0.586 5.242 4.660 -0.007 0.000 0.333 124 W C -1.327 174.900 176.519 -0.488 0.000 1.047 124 W CA -1.709 55.385 57.345 -0.419 0.000 1.236 124 W CB 1.461 30.759 29.460 -0.270 0.000 1.394 124 W HN 0.518 nan 8.180 nan 0.000 0.466 125 W N 7.125 128.141 121.300 -0.474 0.000 2.291 125 W HA 0.261 4.916 4.660 -0.008 0.000 0.312 125 W C 1.028 176.957 176.519 -0.983 0.000 1.061 125 W CA -0.597 56.415 57.345 -0.555 0.000 1.296 125 W CB 1.386 30.669 29.460 -0.294 0.000 1.223 125 W HN 0.441 nan 8.180 nan 0.000 0.421 126 R N 1.337 121.221 120.500 -1.027 0.000 2.093 126 R HA -0.034 4.302 4.340 -0.008 0.000 0.224 126 R C -0.210 175.532 176.300 -0.929 0.000 1.101 126 R CA 1.161 56.420 56.100 -1.402 0.000 0.979 126 R CB 0.091 29.345 30.300 -1.743 0.000 0.877 126 R HN 0.288 nan 8.270 nan 0.000 0.441 127 Y N 0.064 120.232 120.300 -0.220 0.000 2.567 127 Y HA 0.401 4.946 4.550 -0.007 0.000 0.333 127 Y C -2.136 173.715 175.900 -0.082 0.000 1.106 127 Y CA -3.695 54.330 58.100 -0.125 0.000 1.157 127 Y CB 0.102 38.503 38.460 -0.099 0.000 1.277 127 Y HN -0.168 nan 8.280 nan 0.000 0.490 128 P HA 0.084 nan 4.420 nan 0.000 0.274 128 P C -0.945 176.364 177.300 0.016 0.000 1.231 128 P CA -0.321 62.791 63.100 0.020 0.000 0.790 128 P CB 0.616 32.321 31.700 0.009 0.000 0.951 129 D N 0.104 120.487 120.400 -0.029 0.000 2.382 129 D HA 0.321 4.957 4.640 -0.008 0.000 0.240 129 D C 0.276 176.563 176.300 -0.022 0.000 1.146 129 D CA 0.827 54.803 54.000 -0.040 0.000 0.897 129 D CB 0.241 40.988 40.800 -0.089 0.000 1.197 129 D HN 0.214 nan 8.370 nan 0.000 0.432 130 T N -0.272 114.272 114.554 -0.016 0.000 2.957 130 T HA 0.273 4.618 4.350 -0.008 0.000 0.336 130 T C -2.083 172.609 174.700 -0.013 0.000 1.462 130 T CA -1.263 60.827 62.100 -0.017 0.000 1.073 130 T CB 1.468 70.325 68.868 -0.018 0.000 1.319 130 T HN -0.018 nan 8.240 nan 0.000 0.485 131 P HA -0.121 nan 4.420 nan 0.000 0.218 131 P C 1.372 178.667 177.300 -0.009 0.000 1.152 131 P CA 1.688 64.781 63.100 -0.011 0.000 0.857 131 P CB -0.208 31.484 31.700 -0.012 0.000 0.787 132 A N -0.485 122.328 122.820 -0.013 0.000 1.940 132 A HA 0.201 4.516 4.320 -0.008 0.000 0.219 132 A C 1.397 178.978 177.584 -0.004 0.000 1.176 132 A CA 1.813 53.842 52.037 -0.014 0.000 0.631 132 A CB -1.380 17.604 19.000 -0.026 0.000 0.814 132 A HN 0.498 nan 8.150 nan 0.000 0.446 133 G N -1.454 107.350 108.800 0.006 0.000 2.698 133 G HA2 0.136 4.091 3.960 -0.008 0.000 0.225 133 G HA3 0.136 4.091 3.960 -0.008 0.000 0.225 133 G C -0.511 174.414 174.900 0.042 0.000 1.345 133 G CA 0.071 45.190 45.100 0.031 0.000 0.871 133 G HN 1.590 nan 8.290 nan 0.000 0.540 134 Q N -1.603 118.245 119.800 0.081 0.000 2.522 134 Q HA 0.647 4.983 4.340 -0.008 0.000 0.285 134 Q C -0.685 175.354 176.000 0.065 0.000 0.982 134 Q CA -0.693 55.162 55.803 0.087 0.000 0.805 134 Q CB 1.803 30.645 28.738 0.173 0.000 1.457 134 Q HN 0.843 nan 8.270 nan 0.000 0.394 135 E N 0.950 121.172 120.200 0.036 0.000 2.104 135 E HA 0.314 4.659 4.350 -0.008 0.000 0.278 135 E C -0.302 176.239 176.600 -0.098 0.000 1.127 135 E CA -0.162 56.228 56.400 -0.016 0.000 0.897 135 E CB 0.303 30.001 29.700 -0.003 0.000 1.043 135 E HN 0.692 nan 8.360 nan 0.000 0.410 136 G N 2.684 111.363 108.800 -0.201 0.000 2.467 136 G HA2 0.274 4.229 3.960 -0.008 0.000 0.257 136 G HA3 0.274 4.229 3.960 -0.008 0.000 0.257 136 G C -0.412 174.296 174.900 -0.320 0.000 1.227 136 G CA -0.619 44.206 45.100 -0.459 0.000 0.835 136 G HN 0.450 nan 8.290 nan 0.000 0.556 137 V N 2.605 122.317 119.914 -0.337 0.000 2.304 137 V HA 0.177 4.293 4.120 -0.008 0.000 0.269 137 V C 0.142 176.135 176.094 -0.168 0.000 1.036 137 V CA -0.564 61.643 62.300 -0.155 0.000 0.840 137 V CB 1.009 32.834 31.823 0.003 0.000 1.036 137 V HN 0.461 nan 8.190 nan 0.000 0.466 138 V N 4.580 124.407 119.914 -0.144 0.000 2.406 138 V HA 0.411 4.526 4.120 -0.008 0.000 0.272 138 V C 0.446 176.498 176.094 -0.071 0.000 1.043 138 V CA -0.024 62.201 62.300 -0.125 0.000 0.915 138 V CB 1.466 33.228 31.823 -0.102 0.000 0.988 138 V HN 0.892 nan 8.190 nan 0.000 0.466 139 T N 7.772 122.284 114.554 -0.070 0.000 2.864 139 T HA 0.376 4.721 4.350 -0.008 0.000 0.299 139 T C -2.750 171.941 174.700 -0.015 0.000 1.011 139 T CA -1.223 60.854 62.100 -0.039 0.000 0.975 139 T CB 1.767 70.608 68.868 -0.046 0.000 0.962 139 T HN 0.424 nan 8.240 nan 0.000 0.448 140 P HA 0.211 nan 4.420 nan 0.000 0.271 140 P C 0.086 177.413 177.300 0.046 0.000 1.233 140 P CA -0.377 62.742 63.100 0.032 0.000 0.764 140 P CB 1.006 32.723 31.700 0.029 0.000 0.825 141 L N 3.740 125.010 121.223 0.078 0.000 2.269 141 L HA 0.245 4.580 4.340 -0.008 0.000 0.200 141 L C 0.810 177.730 176.870 0.083 0.000 1.069 141 L CA 1.216 56.111 54.840 0.092 0.000 0.804 141 L CB -0.441 41.710 42.059 0.154 0.000 0.987 141 L HN 0.294 nan 8.230 nan 0.000 0.468 142 L N -0.967 120.310 121.223 0.091 0.000 2.438 142 L HA 0.478 4.813 4.340 -0.008 0.000 0.270 142 L C -0.010 176.903 176.870 0.072 0.000 0.972 142 L CA -0.417 54.471 54.840 0.080 0.000 0.831 142 L CB 1.602 43.714 42.059 0.087 0.000 1.273 142 L HN 0.140 nan 8.230 nan 0.000 0.405 143 S N 1.940 117.676 115.700 0.060 0.000 2.655 143 S HA 0.406 4.872 4.470 -0.008 0.000 0.265 143 S C -0.229 174.402 174.600 0.050 0.000 1.240 143 S CA -0.198 58.032 58.200 0.050 0.000 0.986 143 S CB 0.699 63.922 63.200 0.039 0.000 0.985 143 S HN 0.731 nan 8.310 nan 0.000 0.562 144 D N -0.651 119.773 120.400 0.040 0.000 2.686 144 D HA -0.112 4.524 4.640 -0.008 0.000 0.235 144 D C -1.007 175.320 176.300 0.044 0.000 1.160 144 D CA 0.579 54.599 54.000 0.033 0.000 0.645 144 D CB -1.497 39.314 40.800 0.017 0.000 1.039 144 D HN 0.395 nan 8.370 nan 0.000 0.423 145 V N 0.607 120.554 119.914 0.055 0.000 2.334 145 V HA 0.104 4.220 4.120 -0.008 0.000 0.281 145 V C 1.416 177.548 176.094 0.063 0.000 1.016 145 V CA -0.503 61.836 62.300 0.063 0.000 0.832 145 V CB 1.859 33.729 31.823 0.079 0.000 0.999 145 V HN 0.036 nan 8.190 nan 0.000 0.439 146 E N 2.818 123.051 120.200 0.055 0.000 2.016 146 E HA 0.008 4.353 4.350 -0.008 0.000 0.190 146 E C 0.287 176.928 176.600 0.068 0.000 0.985 146 E CA 0.894 57.327 56.400 0.054 0.000 0.802 146 E CB 0.425 30.150 29.700 0.043 0.000 0.762 146 E HN 0.720 nan 8.360 nan 0.000 0.448 147 E N 0.171 120.412 120.200 0.069 0.000 2.288 147 E HA 0.372 4.717 4.350 -0.008 0.000 0.268 147 E C -1.571 175.089 176.600 0.100 0.000 0.885 147 E CA -0.749 55.701 56.400 0.082 0.000 0.767 147 E CB 2.279 32.021 29.700 0.069 0.000 1.220 147 E HN -0.106 nan 8.360 nan 0.000 0.427 148 L N 2.572 123.878 121.223 0.138 0.000 2.329 148 L HA 0.611 4.947 4.340 -0.008 0.000 0.279 148 L C -1.418 175.607 176.870 0.257 0.000 1.014 148 L CA -0.336 54.616 54.840 0.187 0.000 0.814 148 L CB 1.338 43.548 42.059 0.251 0.000 1.257 148 L HN 0.429 nan 8.230 nan 0.000 0.424 149 N N 2.797 121.630 118.700 0.223 0.000 2.308 149 N HA 0.732 5.468 4.740 -0.008 0.000 0.283 149 N C -1.967 173.534 175.510 -0.015 0.000 1.105 149 N CA -0.255 52.952 53.050 0.262 0.000 0.840 149 N CB 2.437 41.003 38.487 0.131 0.000 1.633 149 N HN 0.357 nan 8.380 nan 0.000 0.476 150 V N 2.334 122.066 119.914 -0.304 0.000 2.686 150 V HA 0.604 4.719 4.120 -0.008 0.000 0.306 150 V C -0.263 175.242 176.094 -0.981 0.000 1.065 150 V CA -0.713 61.088 62.300 -0.831 0.000 0.894 150 V CB 2.007 33.040 31.823 -1.317 0.000 1.004 150 V HN 0.546 nan 8.190 nan 0.000 0.424 151 R N 2.675 122.702 120.500 -0.788 0.000 2.740 151 R HA 0.774 5.110 4.340 -0.008 0.000 0.282 151 R C -1.671 174.334 176.300 -0.492 0.000 0.969 151 R CA -0.422 55.358 56.100 -0.533 0.000 0.918 151 R CB 2.170 32.408 30.300 -0.102 0.000 1.175 151 R HN 0.614 nan 8.270 nan 0.000 0.464 152 F N 1.691 121.744 119.950 0.171 0.000 2.482 152 F HA 0.309 4.832 4.527 -0.007 0.000 0.331 152 F C -0.549 175.179 175.800 -0.119 0.000 1.115 152 F CA -0.989 56.980 58.000 -0.051 0.000 0.955 152 F CB 1.132 40.003 39.000 -0.215 0.000 1.136 152 F HN 0.360 nan 8.300 nan 0.000 0.452 153 Y N 3.887 123.867 120.300 -0.534 0.000 2.350 153 Y HA 0.226 4.772 4.550 -0.006 0.000 0.340 153 Y C 0.689 176.361 175.900 -0.381 0.000 1.006 153 Y CA -1.399 56.190 58.100 -0.852 0.000 1.166 153 Y CB 0.736 38.271 38.460 -1.543 0.000 1.168 153 Y HN 0.652 nan 8.280 nan 0.000 0.502 154 D N 2.769 122.803 120.400 -0.610 0.000 2.388 154 D HA 0.225 4.860 4.640 -0.008 0.000 0.221 154 D C 1.463 177.461 176.300 -0.502 0.000 1.133 154 D CA 0.482 54.317 54.000 -0.276 0.000 0.831 154 D CB 0.034 40.864 40.800 0.049 0.000 0.962 154 D HN 0.859 nan 8.370 nan 0.000 0.502 155 G N 0.849 108.984 108.800 -1.109 0.000 2.345 155 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.218 155 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.218 155 G C 1.210 175.741 174.900 -0.616 0.000 1.058 155 G CA 0.278 44.947 45.100 -0.717 0.000 0.632 155 G HN 0.409 nan 8.290 nan 0.000 0.508 156 K N 0.292 120.363 120.400 -0.548 0.000 2.350 156 K HA 0.222 4.537 4.320 -0.008 0.000 0.196 156 K C 0.906 177.483 176.600 -0.039 0.000 1.084 156 K CA 1.099 57.275 56.287 -0.185 0.000 0.967 156 K CB 0.522 32.965 32.500 -0.096 0.000 0.950 156 K HN 0.694 nan 8.250 nan 0.000 0.512 157 Q N -0.511 119.186 119.800 -0.173 0.000 2.527 157 Q HA 0.158 4.494 4.340 -0.008 0.000 0.280 157 Q C -1.721 174.344 176.000 0.108 0.000 0.977 157 Q CA -0.806 55.075 55.803 0.130 0.000 0.837 157 Q CB 0.366 29.178 28.738 0.124 0.000 1.454 157 Q HN -0.027 nan 8.270 nan 0.000 0.387 158 W N 3.114 124.590 121.300 0.293 0.000 2.303 158 W HA 0.453 5.109 4.660 -0.007 0.000 0.318 158 W C 0.517 177.127 176.519 0.153 0.000 1.362 158 W CA -0.133 57.344 57.345 0.220 0.000 1.234 158 W CB 0.422 29.951 29.460 0.114 0.000 1.248 158 W HN 0.566 nan 8.180 nan 0.000 0.546 159 I N 0.023 120.817 120.570 0.372 0.000 3.067 159 I HA 0.475 4.640 4.170 -0.008 0.000 0.312 159 I C 0.848 177.186 176.117 0.368 0.000 1.073 159 I CA -0.993 60.504 61.300 0.328 0.000 1.016 159 I CB 1.887 40.066 38.000 0.299 0.000 1.227 159 I HN 0.418 nan 8.210 nan 0.000 0.456 160 N N 0.677 119.583 118.700 0.342 0.000 2.395 160 N HA 0.046 4.781 4.740 -0.008 0.000 0.175 160 N C 0.111 175.975 175.510 0.591 0.000 1.029 160 N CA 0.902 54.170 53.050 0.363 0.000 0.897 160 N CB 0.434 39.092 38.487 0.284 0.000 0.991 160 N HN 0.655 nan 8.380 nan 0.000 0.441 161 E N -1.270 119.286 120.200 0.594 0.000 2.393 161 E HA 0.195 4.540 4.350 -0.008 0.000 0.265 161 E C -1.230 175.631 176.600 0.435 0.000 0.941 161 E CA -0.639 56.134 56.400 0.621 0.000 0.801 161 E CB 1.842 31.766 29.700 0.374 0.000 1.313 161 E HN 0.156 nan 8.360 nan 0.000 0.435 162 W N 2.456 123.668 121.300 -0.146 0.000 2.538 162 W HA 0.101 4.756 4.660 -0.007 0.000 0.291 162 W C 0.179 176.580 176.519 -0.197 0.000 1.020 162 W CA -0.390 56.728 57.345 -0.378 0.000 1.375 162 W CB 1.119 29.982 29.460 -0.994 0.000 1.247 162 W HN 0.587 nan 8.180 nan 0.000 0.377 163 S N 1.422 116.856 115.700 -0.443 0.000 2.496 163 S HA -0.068 4.397 4.470 -0.008 0.000 0.224 163 S C 0.514 174.820 174.600 -0.491 0.000 0.996 163 S CA 0.316 58.306 58.200 -0.349 0.000 0.927 163 S CB -0.098 62.961 63.200 -0.235 0.000 0.774 163 S HN 0.433 nan 8.310 nan 0.000 0.524 164 N N 2.664 120.816 118.700 -0.913 0.000 2.406 164 N HA 0.093 4.829 4.740 -0.008 0.000 0.265 164 N C 0.254 175.524 175.510 -0.400 0.000 1.203 164 N CA 0.198 52.818 53.050 -0.716 0.000 0.945 164 N CB 0.582 38.486 38.487 -0.971 0.000 1.165 164 N HN 0.478 nan 8.380 nan 0.000 0.485 165 E N 2.396 122.470 120.200 -0.210 0.000 2.474 165 E HA -0.003 4.343 4.350 -0.008 0.000 0.194 165 E C 0.906 177.486 176.600 -0.033 0.000 1.041 165 E CA 0.156 56.501 56.400 -0.092 0.000 0.874 165 E CB 0.441 30.086 29.700 -0.093 0.000 0.914 165 E HN 0.466 nan 8.360 nan 0.000 0.498 166 L N -0.141 121.055 121.223 -0.045 0.000 2.202 166 L HA 0.092 4.428 4.340 -0.008 0.000 0.205 166 L C 1.076 177.965 176.870 0.033 0.000 1.083 166 L CA 1.030 55.862 54.840 -0.012 0.000 0.790 166 L CB 0.664 42.703 42.059 -0.033 0.000 0.942 166 L HN -0.080 nan 8.230 nan 0.000 0.452 167 T N -1.138 113.460 114.554 0.074 0.000 2.903 167 T HA 0.525 4.870 4.350 -0.008 0.000 0.299 167 T C -0.633 174.251 174.700 0.306 0.000 1.093 167 T CA -0.627 61.555 62.100 0.137 0.000 1.002 167 T CB 0.750 69.682 68.868 0.107 0.000 1.127 167 T HN -0.125 nan 8.240 nan 0.000 0.488 168 L N 4.554 125.895 121.223 0.197 0.000 2.453 168 L HA 0.468 4.804 4.340 -0.008 0.000 0.261 168 L C -1.654 175.189 176.870 -0.046 0.000 1.179 168 L CA -1.956 52.931 54.840 0.079 0.000 0.813 168 L CB 0.711 42.742 42.059 -0.046 0.000 1.110 168 L HN 0.540 nan 8.230 nan 0.000 0.466 169 P HA 0.084 nan 4.420 nan 0.000 0.277 169 P C -0.169 176.932 177.300 -0.331 0.000 1.240 169 P CA -0.380 62.219 63.100 -0.835 0.000 0.798 169 P CB 1.207 32.041 31.700 -1.443 0.000 0.979 170 A N 2.503 125.200 122.820 -0.204 0.000 1.940 170 A HA 0.163 4.478 4.320 -0.008 0.000 0.219 170 A C 1.141 178.693 177.584 -0.053 0.000 1.176 170 A CA 1.912 53.903 52.037 -0.076 0.000 0.631 170 A CB -0.880 18.113 19.000 -0.013 0.000 0.814 170 A HN 0.782 nan 8.150 nan 0.000 0.446 171 A N -1.467 121.294 122.820 -0.099 0.000 2.539 171 A HA 0.702 5.017 4.320 -0.008 0.000 0.296 171 A C -0.935 176.618 177.584 -0.051 0.000 1.073 171 A CA -0.507 51.491 52.037 -0.064 0.000 0.700 171 A CB 0.988 19.931 19.000 -0.095 0.000 1.296 171 A HN 0.276 nan 8.150 nan 0.000 0.405 172 I N 1.192 121.819 120.570 0.094 0.000 2.466 172 I HA 0.434 4.599 4.170 -0.008 0.000 0.289 172 I C 0.011 176.197 176.117 0.115 0.000 1.026 172 I CA -0.499 60.864 61.300 0.106 0.000 1.078 172 I CB 2.194 40.238 38.000 0.074 0.000 1.249 172 I HN 0.543 nan 8.210 nan 0.000 0.429 173 S N 6.212 121.944 115.700 0.053 0.000 2.520 173 S HA 0.486 4.952 4.470 -0.008 0.000 0.324 173 S C -0.623 173.767 174.600 -0.350 0.000 1.069 173 S CA -0.503 57.565 58.200 -0.220 0.000 1.121 173 S CB 0.605 63.499 63.200 -0.511 0.000 0.971 173 S HN 0.332 nan 8.310 nan 0.000 0.463 174 V N 5.617 125.313 119.914 -0.363 0.000 2.385 174 V HA 0.410 4.526 4.120 -0.008 0.000 0.269 174 V C 0.415 176.352 176.094 -0.261 0.000 1.043 174 V CA -0.462 61.622 62.300 -0.360 0.000 0.906 174 V CB 0.991 32.540 31.823 -0.456 0.000 0.995 174 V HN 0.851 nan 8.190 nan 0.000 0.467 175 E N 5.065 125.145 120.200 -0.200 0.000 2.145 175 E HA 0.533 4.879 4.350 -0.008 0.000 0.270 175 E C -1.361 175.201 176.600 -0.063 0.000 0.906 175 E CA -0.604 55.711 56.400 -0.141 0.000 0.761 175 E CB 1.306 30.922 29.700 -0.140 0.000 1.116 175 E HN 0.620 nan 8.360 nan 0.000 0.408 176 L N 3.503 124.697 121.223 -0.050 0.000 2.296 176 L HA 0.363 4.698 4.340 -0.008 0.000 0.286 176 L C -0.053 176.823 176.870 0.010 0.000 1.023 176 L CA -0.655 54.184 54.840 -0.001 0.000 0.812 176 L CB 1.899 43.961 42.059 0.005 0.000 1.223 176 L HN 0.449 nan 8.230 nan 0.000 0.421 177 T N 4.941 119.513 114.554 0.031 0.000 2.811 177 T HA 0.442 4.787 4.350 -0.008 0.000 0.309 177 T C 0.158 174.885 174.700 0.046 0.000 1.005 177 T CA -0.356 61.764 62.100 0.033 0.000 0.955 177 T CB -0.000 68.887 68.868 0.032 0.000 0.970 177 T HN 0.259 nan 8.240 nan 0.000 0.496 178 L N 3.215 124.472 121.223 0.057 0.000 2.375 178 L HA 0.411 4.747 4.340 -0.008 0.000 0.271 178 L C 1.663 178.554 176.870 0.036 0.000 1.107 178 L CA -0.780 54.099 54.840 0.065 0.000 0.806 178 L CB 0.953 43.085 42.059 0.121 0.000 1.146 178 L HN 0.548 nan 8.230 nan 0.000 0.447 179 K N 0.781 121.189 120.400 0.014 0.000 2.148 179 K HA -0.159 4.156 4.320 -0.008 0.000 0.204 179 K C 1.194 177.760 176.600 -0.057 0.000 1.050 179 K CA 1.705 57.984 56.287 -0.014 0.000 0.942 179 K CB 0.043 32.535 32.500 -0.014 0.000 0.724 179 K HN 0.734 nan 8.250 nan 0.000 0.446 180 D N -0.583 119.750 120.400 -0.112 0.000 2.269 180 D HA -0.127 4.508 4.640 -0.008 0.000 0.220 180 D C 1.490 177.599 176.300 -0.317 0.000 0.962 180 D CA 1.123 54.959 54.000 -0.274 0.000 0.884 180 D CB -0.582 39.949 40.800 -0.450 0.000 1.023 180 D HN 0.183 nan 8.370 nan 0.000 0.484 181 Y N 0.692 120.988 120.300 -0.007 0.000 2.510 181 Y HA 0.387 4.932 4.550 -0.009 0.000 0.273 181 Y C 1.926 177.816 175.900 -0.017 0.000 1.119 181 Y CA 0.284 58.376 58.100 -0.013 0.000 1.286 181 Y CB 0.381 38.831 38.460 -0.016 0.000 1.061 181 Y HN 0.295 nan 8.280 nan 0.000 0.542 182 G N 0.631 109.492 108.800 0.102 0.000 2.498 182 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.245 182 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.245 182 G C -0.420 174.510 174.900 0.049 0.000 1.204 182 G CA -0.593 44.541 45.100 0.056 0.000 0.933 182 G HN 0.141 nan 8.290 nan 0.000 0.574 183 K N 1.193 121.604 120.400 0.017 0.000 2.349 183 K HA 0.485 4.800 4.320 -0.008 0.000 0.288 183 K C 0.394 176.976 176.600 -0.031 0.000 1.058 183 K CA 0.352 56.633 56.287 -0.012 0.000 0.953 183 K CB 0.544 33.025 32.500 -0.033 0.000 0.997 183 K HN 0.662 nan 8.250 nan 0.000 0.477 184 I N -0.719 119.825 120.570 -0.044 0.000 2.498 184 I HA 0.687 4.852 4.170 -0.008 0.000 0.290 184 I C -0.814 175.232 176.117 -0.118 0.000 1.032 184 I CA -0.965 60.286 61.300 -0.082 0.000 1.073 184 I CB 2.184 40.138 38.000 -0.077 0.000 1.251 184 I HN 0.462 nan 8.210 nan 0.000 0.426 185 A N 5.477 128.199 122.820 -0.163 0.000 2.380 185 A HA 0.895 5.211 4.320 -0.008 0.000 0.315 185 A C -0.708 176.718 177.584 -0.262 0.000 1.101 185 A CA -0.874 51.031 52.037 -0.220 0.000 0.771 185 A CB 1.802 20.646 19.000 -0.261 0.000 1.287 185 A HN 0.877 nan 8.150 nan 0.000 0.436 186 R N 0.647 120.947 120.500 -0.335 0.000 2.538 186 R HA 0.558 4.894 4.340 -0.008 0.000 0.292 186 R C -1.248 174.654 176.300 -0.662 0.000 1.008 186 R CA -0.109 55.707 56.100 -0.473 0.000 0.896 186 R CB 1.781 31.794 30.300 -0.478 0.000 1.187 186 R HN 0.716 nan 8.270 nan 0.000 0.440 187 T N 3.868 118.063 114.554 -0.598 0.000 2.875 187 T HA 0.405 4.751 4.350 -0.008 0.000 0.284 187 T C -1.189 173.162 174.700 -0.583 0.000 0.995 187 T CA -0.114 61.721 62.100 -0.442 0.000 1.060 187 T CB 0.571 69.326 68.868 -0.188 0.000 0.967 187 T HN 0.331 nan 8.240 nan 0.000 0.476 188 Y N 1.464 121.735 120.300 -0.047 0.000 2.361 188 Y HA 0.473 5.019 4.550 -0.006 0.000 0.337 188 Y C -0.092 175.808 175.900 0.001 0.000 0.965 188 Y CA -1.186 56.902 58.100 -0.020 0.000 1.091 188 Y CB 1.084 39.536 38.460 -0.013 0.000 1.182 188 Y HN 0.416 nan 8.280 nan 0.000 0.450 189 L N 3.911 125.223 121.223 0.149 0.000 2.326 189 L HA 0.473 4.809 4.340 -0.008 0.000 0.278 189 L C 0.743 177.662 176.870 0.082 0.000 1.092 189 L CA -0.539 54.350 54.840 0.083 0.000 0.810 189 L CB 1.097 43.188 42.059 0.053 0.000 1.153 189 L HN 0.759 nan 8.230 nan 0.000 0.439 190 T N 0.000 114.576 114.554 0.036 0.000 3.816 190 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 190 T CA 0.000 62.109 62.100 0.015 0.000 1.349 190 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658