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 1w39_1_A DATA FIRST_RESID 10 DATA SEQUENCE QDRTVTXXXX XXXXXXXSPL TIKQPFQSEV LFAGTKDAEA SLTIANIDSV DATA SEQUENCE STLTTFYRHA SLESLWVTIH PTLQAPTFPT TVGVCWVPAQ SPVTPAQITK DATA SEQUENCE TYGGQIFCIG GAIQTLSPLI VKCPLEMMQP RVKDSIQYLD SPKLLISITA DATA SEQUENCE QPTAPPASTC IITVSGTLSM HSPLITDTST 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.004 176.000 0.007 0.000 1.003 10 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 10 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 11 D N -0.296 120.122 120.400 0.030 0.000 3.222 11 D HA 0.448 5.088 4.640 0.000 0.000 0.190 11 D C 0.791 177.159 176.300 0.113 0.000 1.235 11 D CA -0.004 54.039 54.000 0.072 0.000 1.213 11 D CB 0.644 41.499 40.800 0.093 0.000 1.103 11 D HN 0.255 nan 8.370 nan 0.000 0.468 12 R N -0.618 119.994 120.500 0.187 0.000 2.920 12 R HA 0.273 4.613 4.340 0.000 0.000 0.091 12 R C -0.726 175.627 176.300 0.089 0.000 0.526 12 R CA -0.013 56.155 56.100 0.113 0.000 0.328 12 R CB -0.423 29.932 30.300 0.091 0.000 0.289 12 R HN 0.234 nan 8.270 nan 0.000 0.317 13 T N 0.693 115.269 114.554 0.037 0.000 0.788 13 T HA -0.116 4.234 4.350 0.000 0.000 0.746 13 T C 0.255 174.947 174.700 -0.012 0.000 0.988 13 T CA 0.483 62.568 62.100 -0.026 0.000 3.940 13 T CB -0.466 68.329 68.868 -0.121 0.000 2.225 13 T HN 0.593 nan 8.240 nan 0.000 0.384 14 V N 5.859 125.763 119.914 -0.015 0.000 4.045 14 V HA 0.470 4.590 4.120 0.000 0.000 0.265 14 V C 1.803 177.887 176.094 -0.017 0.000 0.889 14 V CA 1.702 63.995 62.300 -0.012 0.000 0.887 14 V CB -0.106 31.709 31.823 -0.013 0.000 1.193 14 V HN 2.334 nan 8.190 nan 0.000 0.406 28 P HA 0.406 nan 4.420 nan 0.000 0.267 28 P C -1.224 176.029 177.300 -0.078 0.000 1.205 28 P CA -0.090 62.968 63.100 -0.070 0.000 0.765 28 P CB 0.175 31.796 31.700 -0.132 0.000 0.828 29 L N 2.763 123.990 121.223 0.006 0.000 2.513 29 L HA 0.229 4.569 4.340 0.000 0.000 0.272 29 L C 1.248 178.142 176.870 0.039 0.000 1.187 29 L CA 0.713 55.563 54.840 0.016 0.000 0.895 29 L CB -0.585 41.500 42.059 0.044 0.000 1.147 29 L HN 0.518 nan 8.230 nan 0.000 0.483 30 T N 0.660 115.215 114.554 0.001 0.000 2.930 30 T HA 0.930 5.280 4.350 0.000 0.000 0.290 30 T C -0.269 174.420 174.700 -0.018 0.000 1.052 30 T CA -0.829 61.280 62.100 0.015 0.000 1.017 30 T CB 1.883 70.748 68.868 -0.006 0.000 1.137 30 T HN 0.254 nan 8.240 nan 0.000 0.511 31 I N -1.414 119.119 120.570 -0.061 0.000 3.322 31 I HA 0.731 4.901 4.170 0.000 0.000 0.313 31 I C -0.743 175.351 176.117 -0.039 0.000 1.129 31 I CA -1.540 59.732 61.300 -0.047 0.000 0.963 31 I CB 1.393 39.361 38.000 -0.053 0.000 1.273 31 I HN 0.682 nan 8.210 nan 0.000 0.473 32 K N 1.339 121.735 120.400 -0.007 0.000 2.578 32 K HA 0.503 4.823 4.320 0.000 0.000 0.250 32 K C -1.349 175.274 176.600 0.039 0.000 0.955 32 K CA -0.795 55.500 56.287 0.013 0.000 0.825 32 K CB 1.823 34.331 32.500 0.014 0.000 1.151 32 K HN 0.404 nan 8.250 nan 0.000 0.432 33 Q N 3.666 123.507 119.800 0.068 0.000 2.341 33 Q HA 0.364 4.704 4.340 0.000 0.000 0.268 33 Q C -2.488 173.591 176.000 0.131 0.000 1.013 33 Q CA -2.033 53.835 55.803 0.109 0.000 0.798 33 Q CB 1.922 30.749 28.738 0.149 0.000 1.253 33 Q HN 0.402 nan 8.270 nan 0.000 0.457 34 P HA 0.474 nan 4.420 nan 0.000 0.278 34 P C -0.806 176.555 177.300 0.101 0.000 1.258 34 P CA -0.296 62.812 63.100 0.013 0.000 0.811 34 P CB 0.795 32.504 31.700 0.015 0.000 1.063 35 F N -2.250 117.690 119.950 -0.018 0.000 2.770 35 F HA 0.625 5.152 4.527 0.000 0.000 0.313 35 F C -2.002 173.737 175.800 -0.102 0.000 1.154 35 F CA -1.081 56.894 58.000 -0.042 0.000 0.923 35 F CB 1.355 40.333 39.000 -0.037 0.000 1.301 35 F HN 0.418 nan 8.300 nan 0.000 0.449 36 Q N 2.089 122.089 119.800 0.334 0.000 2.295 36 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 36 Q C -2.059 174.027 176.000 0.144 0.000 1.010 36 Q CA -0.553 55.352 55.803 0.171 0.000 0.856 36 Q CB 2.360 31.117 28.738 0.031 0.000 1.349 36 Q HN 1.211 nan 8.270 nan 0.000 0.412 37 S N 2.125 117.879 115.700 0.089 0.000 2.547 37 S HA 0.450 4.920 4.470 0.000 0.000 0.281 37 S C -0.894 173.659 174.600 -0.078 0.000 1.118 37 S CA -0.954 57.238 58.200 -0.014 0.000 0.947 37 S CB 1.656 64.825 63.200 -0.053 0.000 1.053 37 S HN 0.660 nan 8.310 nan 0.000 0.482 38 E N 1.755 121.866 120.200 -0.148 0.000 2.265 38 E HA 0.165 4.515 4.350 0.000 0.000 0.272 38 E C 0.233 176.697 176.600 -0.226 0.000 1.067 38 E CA -0.317 55.919 56.400 -0.273 0.000 0.900 38 E CB 1.180 30.622 29.700 -0.429 0.000 1.017 38 E HN 0.469 nan 8.360 nan 0.000 0.431 39 V N 4.390 124.186 119.914 -0.197 0.000 2.949 39 V HA 0.087 4.207 4.120 0.000 0.000 0.245 39 V C -0.083 175.924 176.094 -0.145 0.000 1.086 39 V CA 0.605 62.825 62.300 -0.135 0.000 1.097 39 V CB 0.361 32.132 31.823 -0.086 0.000 0.762 39 V HN 0.441 nan 8.190 nan 0.000 0.470 40 L N -1.350 119.752 121.223 -0.201 0.000 2.549 40 L HA 0.526 4.866 4.340 0.000 0.000 0.259 40 L C -1.926 174.852 176.870 -0.153 0.000 0.934 40 L CA -0.338 54.423 54.840 -0.131 0.000 0.865 40 L CB 2.044 44.068 42.059 -0.058 0.000 1.352 40 L HN -0.064 nan 8.230 nan 0.000 0.410 41 F N 4.008 123.946 119.950 -0.020 0.000 2.375 41 F HA 0.870 5.397 4.527 0.000 0.000 0.361 41 F C 0.404 176.193 175.800 -0.018 0.000 1.117 41 F CA 0.055 58.043 58.000 -0.020 0.000 1.037 41 F CB 1.540 40.525 39.000 -0.026 0.000 1.192 41 F HN 0.695 nan 8.300 nan 0.000 0.452 42 A N 1.506 124.446 122.820 0.199 0.000 2.524 42 A HA 0.830 5.150 4.320 0.000 0.000 0.289 42 A C 0.464 178.086 177.584 0.063 0.000 1.248 42 A CA -0.215 51.881 52.037 0.098 0.000 0.712 42 A CB 1.196 20.235 19.000 0.066 0.000 1.312 42 A HN 1.256 nan 8.150 nan 0.000 0.441 43 G N -1.994 106.822 108.800 0.027 0.000 2.296 43 G HA2 -0.070 3.890 3.960 0.000 0.000 0.188 43 G HA3 -0.070 3.890 3.960 0.000 0.000 0.188 43 G C 0.745 175.615 174.900 -0.051 0.000 1.000 43 G CA 1.130 46.234 45.100 0.006 0.000 0.672 43 G HN 1.927 nan 8.290 nan 0.000 0.483 44 T N -1.353 113.166 114.554 -0.058 0.000 3.040 44 T HA 0.502 4.852 4.350 0.000 0.000 0.250 44 T C 0.444 175.105 174.700 -0.064 0.000 1.058 44 T CA 1.025 63.067 62.100 -0.097 0.000 0.988 44 T CB 0.154 68.961 68.868 -0.102 0.000 0.993 44 T HN 1.120 nan 8.240 nan 0.000 0.519 45 K N 0.496 120.876 120.400 -0.033 0.000 2.579 45 K HA 0.415 4.735 4.320 0.000 0.000 0.257 45 K C -2.279 174.317 176.600 -0.007 0.000 0.950 45 K CA -0.934 55.341 56.287 -0.021 0.000 0.862 45 K CB 0.495 32.983 32.500 -0.020 0.000 1.317 45 K HN -0.217 nan 8.250 nan 0.000 0.436 46 D N 1.489 121.888 120.400 -0.003 0.000 2.571 46 D HA 0.298 4.938 4.640 0.000 0.000 0.231 46 D C -0.465 175.836 176.300 0.001 0.000 1.133 46 D CA 1.319 55.320 54.000 0.003 0.000 0.862 46 D CB 0.790 41.592 40.800 0.003 0.000 1.179 46 D HN 0.788 nan 8.370 nan 0.000 0.474 47 A N 2.301 125.123 122.820 0.003 0.000 2.594 47 A HA 0.437 4.757 4.320 0.000 0.000 0.296 47 A C -0.907 176.675 177.584 -0.002 0.000 1.056 47 A CA -0.874 51.163 52.037 0.001 0.000 0.693 47 A CB 1.259 20.261 19.000 0.003 0.000 1.278 47 A HN 0.444 nan 8.150 nan 0.000 0.408 48 E N 0.099 120.295 120.200 -0.006 0.000 2.212 48 E HA 0.706 5.056 4.350 0.000 0.000 0.270 48 E C -0.368 176.223 176.600 -0.015 0.000 0.956 48 E CA -0.771 55.622 56.400 -0.012 0.000 0.825 48 E CB 2.292 31.985 29.700 -0.011 0.000 1.167 48 E HN 1.047 nan 8.360 nan 0.000 0.400 49 A N 1.271 124.075 122.820 -0.025 0.000 2.437 49 A HA 0.438 4.758 4.320 0.000 0.000 0.293 49 A C -0.887 176.672 177.584 -0.041 0.000 1.038 49 A CA -0.588 51.430 52.037 -0.031 0.000 0.708 49 A CB 1.789 20.767 19.000 -0.037 0.000 1.251 49 A HN 0.343 nan 8.150 nan 0.000 0.409 50 S N 2.648 118.330 115.700 -0.030 0.000 2.158 50 S HA 0.525 4.995 4.470 0.000 0.000 0.160 50 S C -0.730 173.861 174.600 -0.015 0.000 1.693 50 S CA -0.519 57.666 58.200 -0.026 0.000 1.251 50 S CB -1.032 62.161 63.200 -0.012 0.000 1.153 50 S HN 1.114 nan 8.310 nan 0.000 0.439 51 L N 1.811 123.020 121.223 -0.023 0.000 2.334 51 L HA 0.782 5.122 4.340 0.000 0.000 0.275 51 L C 0.370 177.259 176.870 0.031 0.000 1.036 51 L CA -0.570 54.268 54.840 -0.003 0.000 0.807 51 L CB 0.946 42.996 42.059 -0.016 0.000 1.231 51 L HN 0.308 nan 8.230 nan 0.000 0.438 52 T N 2.301 116.883 114.554 0.047 0.000 2.910 52 T HA 0.335 4.685 4.350 0.000 0.000 0.323 52 T C 1.271 176.024 174.700 0.089 0.000 1.091 52 T CA -0.403 61.748 62.100 0.085 0.000 0.960 52 T CB -0.347 68.561 68.868 0.067 0.000 1.024 52 T HN 0.689 nan 8.240 nan 0.000 0.509 53 I N 3.749 124.411 120.570 0.154 0.000 2.707 53 I HA -0.070 4.100 4.170 0.000 0.000 0.266 53 I C 2.126 178.278 176.117 0.058 0.000 1.215 53 I CA 1.694 63.077 61.300 0.138 0.000 1.442 53 I CB -1.036 37.133 38.000 0.281 0.000 1.108 53 I HN 0.585 nan 8.210 nan 0.000 0.464 54 A N 0.658 123.515 122.820 0.062 0.000 2.121 54 A HA -0.086 4.234 4.320 0.000 0.000 0.218 54 A C 1.838 179.418 177.584 -0.008 0.000 1.154 54 A CA 1.719 53.776 52.037 0.033 0.000 0.679 54 A CB -0.962 18.070 19.000 0.054 0.000 0.795 54 A HN 0.748 nan 8.150 nan 0.000 0.458 55 N N -0.346 118.345 118.700 -0.015 0.000 2.291 55 N HA 0.260 5.000 4.740 0.000 0.000 0.244 55 N C -0.303 175.168 175.510 -0.065 0.000 1.216 55 N CA -0.249 52.778 53.050 -0.040 0.000 0.879 55 N CB 0.495 38.969 38.487 -0.022 0.000 1.167 55 N HN 0.615 nan 8.380 nan 0.000 0.515 56 I N -0.657 119.858 120.570 -0.091 0.000 2.474 56 I HA 0.125 4.295 4.170 0.000 0.000 0.287 56 I C 1.274 177.296 176.117 -0.158 0.000 1.048 56 I CA -0.794 60.439 61.300 -0.112 0.000 1.383 56 I CB 0.776 38.709 38.000 -0.112 0.000 1.412 56 I HN 0.056 nan 8.210 nan 0.000 0.531 57 D N 4.626 124.953 120.400 -0.121 0.000 2.978 57 D HA -0.433 4.207 4.640 0.000 0.000 0.235 57 D C 1.761 177.968 176.300 -0.155 0.000 1.081 57 D CA 2.749 56.680 54.000 -0.115 0.000 0.925 57 D CB -1.045 39.703 40.800 -0.086 0.000 1.070 57 D HN 0.822 nan 8.370 nan 0.000 0.494 58 S N 1.223 116.804 115.700 -0.198 0.000 2.404 58 S HA -0.245 4.225 4.470 0.000 0.000 0.230 58 S C 2.489 176.889 174.600 -0.334 0.000 1.046 58 S CA 2.494 60.544 58.200 -0.250 0.000 1.135 58 S CB -1.249 61.749 63.200 -0.337 0.000 1.056 58 S HN 0.321 nan 8.310 nan 0.000 0.426 59 V N 2.147 121.725 119.914 -0.561 0.000 2.250 59 V HA -0.249 3.871 4.120 0.000 0.000 0.253 59 V C 3.043 179.015 176.094 -0.204 0.000 1.065 59 V CA 2.346 64.385 62.300 -0.433 0.000 1.039 59 V CB -1.534 30.048 31.823 -0.402 0.000 0.647 59 V HN 0.759 nan 8.190 nan 0.000 0.446 60 S N 0.164 115.758 115.700 -0.176 0.000 2.377 60 S HA -0.320 4.150 4.470 0.000 0.000 0.224 60 S C 2.291 176.816 174.600 -0.125 0.000 1.042 60 S CA 3.164 61.288 58.200 -0.127 0.000 1.086 60 S CB -0.719 62.413 63.200 -0.113 0.000 0.995 60 S HN 0.882 nan 8.310 nan 0.000 0.428 61 T N 0.362 114.847 114.554 -0.116 0.000 2.833 61 T HA 0.003 4.353 4.350 0.000 0.000 0.269 61 T C 1.948 176.613 174.700 -0.057 0.000 1.054 61 T CA 1.437 63.478 62.100 -0.099 0.000 1.135 61 T CB -0.626 68.209 68.868 -0.054 0.000 0.869 61 T HN 0.403 nan 8.240 nan 0.000 0.466 62 L N 1.563 122.772 121.223 -0.023 0.000 2.005 62 L HA -0.027 4.313 4.340 0.000 0.000 0.207 62 L C 3.304 180.261 176.870 0.145 0.000 1.072 62 L CA 1.876 56.766 54.840 0.083 0.000 0.744 62 L CB -1.029 41.075 42.059 0.075 0.000 0.895 62 L HN 0.529 nan 8.230 nan 0.000 0.433 63 T N -4.786 109.811 114.554 0.072 0.000 3.072 63 T HA -0.113 4.237 4.350 0.000 0.000 0.266 63 T C 1.624 176.316 174.700 -0.013 0.000 1.127 63 T CA 1.154 63.329 62.100 0.125 0.000 1.107 63 T CB -0.517 68.382 68.868 0.052 0.000 0.910 63 T HN 0.197 nan 8.240 nan 0.000 0.513 64 T N 1.700 116.146 114.554 -0.181 0.000 2.714 64 T HA -0.115 4.235 4.350 0.000 0.000 0.268 64 T C 0.605 174.910 174.700 -0.659 0.000 1.036 64 T CA 1.418 63.238 62.100 -0.466 0.000 1.148 64 T CB -0.528 67.913 68.868 -0.712 0.000 0.856 64 T HN 0.587 nan 8.240 nan 0.000 0.462 65 F N -0.263 119.491 119.950 -0.327 0.000 2.684 65 F HA 0.407 4.934 4.527 0.000 0.000 0.298 65 F C -0.204 175.080 175.800 -0.860 0.000 1.120 65 F CA -1.055 56.611 58.000 -0.557 0.000 1.332 65 F CB 0.008 38.633 39.000 -0.624 0.000 0.986 65 F HN 0.075 nan 8.300 nan 0.000 0.524 66 Y N -1.112 119.210 120.300 0.037 0.000 2.634 66 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 66 Y C 1.122 176.938 175.900 -0.140 0.000 1.058 66 Y CA -1.857 56.220 58.100 -0.039 0.000 1.081 66 Y CB 1.192 39.634 38.460 -0.030 0.000 1.295 66 Y HN -0.251 nan 8.280 nan 0.000 0.487 67 R N -0.429 120.003 120.500 -0.113 0.000 2.373 67 R HA 0.192 4.532 4.340 0.000 0.000 0.221 67 R C -0.786 175.240 176.300 -0.456 0.000 0.893 67 R CA 0.164 56.062 56.100 -0.336 0.000 1.049 67 R CB 0.506 30.503 30.300 -0.505 0.000 1.119 67 R HN 0.528 nan 8.270 nan 0.000 0.535 68 H N -0.043 118.957 119.070 -0.116 0.000 2.689 68 H HA 0.592 5.148 4.556 0.000 0.000 0.346 68 H C -1.001 174.260 175.328 -0.112 0.000 1.037 68 H CA -0.935 55.017 56.048 -0.160 0.000 1.234 68 H CB 2.110 31.625 29.762 -0.410 0.000 1.572 68 H HN 0.077 nan 8.280 nan 0.000 0.524 69 A N 2.236 125.126 122.820 0.117 0.000 2.437 69 A HA 0.547 4.867 4.320 0.000 0.000 0.293 69 A C -0.694 176.945 177.584 0.092 0.000 1.038 69 A CA -0.614 51.475 52.037 0.085 0.000 0.708 69 A CB 1.910 20.962 19.000 0.086 0.000 1.251 69 A HN 0.529 nan 8.150 nan 0.000 0.409 70 S N 1.715 117.461 115.700 0.077 0.000 2.570 70 S HA 0.747 5.217 4.470 0.000 0.000 0.286 70 S C -0.893 173.741 174.600 0.056 0.000 1.099 70 S CA -0.550 57.683 58.200 0.055 0.000 0.913 70 S CB 0.878 64.101 63.200 0.039 0.000 1.085 70 S HN 0.675 nan 8.310 nan 0.000 0.480 71 L N 4.000 125.247 121.223 0.041 0.000 2.290 71 L HA 0.407 4.747 4.340 0.000 0.000 0.284 71 L C 1.174 178.053 176.870 0.015 0.000 1.078 71 L CA -0.410 54.457 54.840 0.045 0.000 0.815 71 L CB 0.803 42.878 42.059 0.026 0.000 1.162 71 L HN 0.750 nan 8.230 nan 0.000 0.435 72 E N 1.316 121.528 120.200 0.019 0.000 2.075 72 E HA 0.025 4.375 4.350 0.000 0.000 0.190 72 E C 0.387 176.989 176.600 0.003 0.000 0.969 72 E CA 0.580 56.983 56.400 0.006 0.000 0.815 72 E CB 0.464 30.170 29.700 0.010 0.000 0.776 72 E HN 0.679 nan 8.360 nan 0.000 0.457 73 S N -0.229 115.479 115.700 0.014 0.000 2.569 73 S HA 0.687 5.157 4.470 0.000 0.000 0.280 73 S C -0.910 173.719 174.600 0.049 0.000 1.111 73 S CA -0.965 57.276 58.200 0.069 0.000 0.887 73 S CB 2.368 65.670 63.200 0.170 0.000 1.095 73 S HN 0.053 nan 8.310 nan 0.000 0.476 74 L N 1.658 122.952 121.223 0.118 0.000 2.611 74 L HA 0.876 5.216 4.340 0.000 0.000 0.260 74 L C -2.279 174.658 176.870 0.112 0.000 0.924 74 L CA 0.028 54.838 54.840 -0.049 0.000 0.901 74 L CB 1.639 43.544 42.059 -0.256 0.000 1.369 74 L HN 1.144 nan 8.230 nan 0.000 0.415 75 W N 3.949 125.222 121.300 -0.045 0.000 3.298 75 W HA 0.659 5.319 4.660 0.000 0.000 0.302 75 W C -2.425 174.360 176.519 0.443 0.000 1.255 75 W CA -1.233 56.227 57.345 0.193 0.000 1.196 75 W CB 0.447 29.961 29.460 0.090 0.000 1.364 75 W HN 0.489 nan 8.180 nan 0.000 0.566 76 V N 2.550 122.915 119.914 0.750 0.000 2.713 76 V HA 0.862 4.982 4.120 0.000 0.000 0.307 76 V C -0.640 175.660 176.094 0.344 0.000 1.052 76 V CA 0.266 62.788 62.300 0.369 0.000 0.967 76 V CB 1.739 33.630 31.823 0.115 0.000 1.019 76 V HN 0.875 nan 8.190 nan 0.000 0.459 77 T N 6.126 120.801 114.554 0.201 0.000 2.916 77 T HA 0.612 4.962 4.350 0.000 0.000 0.305 77 T C -1.132 173.642 174.700 0.124 0.000 1.119 77 T CA -0.616 61.580 62.100 0.160 0.000 1.008 77 T CB 1.234 70.206 68.868 0.173 0.000 1.129 77 T HN 0.738 nan 8.240 nan 0.000 0.480 78 I N 2.467 123.047 120.570 0.017 0.000 2.411 78 I HA 0.483 4.653 4.170 0.000 0.000 0.284 78 I C -0.993 175.135 176.117 0.018 0.000 1.012 78 I CA -1.098 60.240 61.300 0.065 0.000 1.119 78 I CB 1.214 39.204 38.000 -0.017 0.000 1.261 78 I HN 0.615 nan 8.210 nan 0.000 0.448 79 H N 6.428 125.495 119.070 -0.005 0.000 2.872 79 H HA 0.305 4.861 4.556 0.000 0.000 0.273 79 H C -2.286 173.055 175.328 0.021 0.000 1.205 79 H CA -2.104 53.950 56.048 0.010 0.000 1.342 79 H CB 0.155 29.936 29.762 0.032 0.000 1.469 79 H HN 0.448 nan 8.280 nan 0.000 0.487 80 P HA -0.019 nan 4.420 nan 0.000 0.267 80 P C 0.170 177.525 177.300 0.092 0.000 1.200 80 P CA -0.023 63.118 63.100 0.068 0.000 0.772 80 P CB 1.354 33.067 31.700 0.021 0.000 0.855 81 T N -0.660 113.949 114.554 0.091 0.000 2.724 81 T HA 0.212 4.562 4.350 0.000 0.000 0.274 81 T C 1.127 175.872 174.700 0.075 0.000 0.984 81 T CA -0.793 61.358 62.100 0.086 0.000 1.024 81 T CB 0.167 69.089 68.868 0.091 0.000 1.320 81 T HN 0.111 nan 8.240 nan 0.000 0.555 82 L N 0.976 122.240 121.223 0.067 0.000 2.064 82 L HA -0.151 4.189 4.340 0.000 0.000 0.216 82 L C 2.600 179.525 176.870 0.091 0.000 1.077 82 L CA 2.032 56.910 54.840 0.064 0.000 0.766 82 L CB -1.209 40.882 42.059 0.053 0.000 0.890 82 L HN 0.664 nan 8.230 nan 0.000 0.435 83 Q N -0.753 119.120 119.800 0.123 0.000 2.172 83 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 83 Q C 2.324 178.467 176.000 0.238 0.000 0.964 83 Q CA 1.258 57.199 55.803 0.230 0.000 0.855 83 Q CB -0.741 28.117 28.738 0.200 0.000 0.918 83 Q HN 0.641 nan 8.270 nan 0.000 0.444 84 A N 2.236 125.146 122.820 0.150 0.000 1.909 84 A HA -0.224 4.096 4.320 0.000 0.000 0.221 84 A C -0.335 177.305 177.584 0.094 0.000 1.223 84 A CA 2.132 54.242 52.037 0.121 0.000 0.658 84 A CB -1.790 17.258 19.000 0.081 0.000 0.831 84 A HN 0.294 nan 8.150 nan 0.000 0.462 85 P HA -0.095 nan 4.420 nan 0.000 0.217 85 P C 1.613 178.881 177.300 -0.054 0.000 1.150 85 P CA 1.940 65.044 63.100 0.008 0.000 0.832 85 P CB -0.124 31.577 31.700 0.002 0.000 0.787 86 T N -2.963 111.537 114.554 -0.090 0.000 3.129 86 T HA 0.100 4.450 4.350 0.000 0.000 0.251 86 T C -0.228 173.991 174.700 -0.803 0.000 1.117 86 T CA 0.147 62.002 62.100 -0.408 0.000 1.034 86 T CB -0.603 67.985 68.868 -0.466 0.000 0.968 86 T HN -0.168 nan 8.240 nan 0.000 0.526 87 F N 1.435 121.393 119.950 0.013 0.000 3.167 87 F HA 0.418 4.945 4.527 0.000 0.000 0.389 87 F C -2.747 173.065 175.800 0.020 0.000 1.233 87 F CA -2.459 55.550 58.000 0.015 0.000 1.238 87 F CB 1.243 40.251 39.000 0.014 0.000 1.971 87 F HN -0.099 nan 8.300 nan 0.000 0.651 88 P HA 0.068 nan 4.420 nan 0.000 0.266 88 P C -0.355 177.018 177.300 0.121 0.000 1.186 88 P CA 0.631 63.791 63.100 0.100 0.000 0.767 88 P CB 0.636 32.373 31.700 0.063 0.000 0.820 89 T N 1.504 116.119 114.554 0.102 0.000 3.109 89 T HA 0.254 4.604 4.350 0.000 0.000 0.311 89 T C -0.588 174.163 174.700 0.085 0.000 1.011 89 T CA -0.536 61.618 62.100 0.092 0.000 1.026 89 T CB 0.796 69.718 68.868 0.090 0.000 1.047 89 T HN 0.110 nan 8.240 nan 0.000 0.448 90 T N 2.740 117.336 114.554 0.071 0.000 2.851 90 T HA 0.521 4.871 4.350 0.000 0.000 0.298 90 T C -0.285 174.457 174.700 0.070 0.000 0.977 90 T CA -0.279 61.861 62.100 0.068 0.000 1.126 90 T CB 0.911 69.805 68.868 0.043 0.000 0.916 90 T HN 0.491 nan 8.240 nan 0.000 0.529 91 V N 2.757 122.729 119.914 0.096 0.000 2.733 91 V HA 0.858 4.978 4.120 0.000 0.000 0.306 91 V C -0.328 175.817 176.094 0.086 0.000 1.084 91 V CA -0.301 62.057 62.300 0.097 0.000 0.905 91 V CB 1.927 33.829 31.823 0.131 0.000 1.010 91 V HN 0.987 nan 8.190 nan 0.000 0.424 92 G N 4.593 113.407 108.800 0.024 0.000 2.482 92 G HA2 0.758 4.718 3.960 0.000 0.000 0.317 92 G HA3 0.758 4.718 3.960 0.000 0.000 0.317 92 G C -1.022 173.848 174.900 -0.049 0.000 1.241 92 G CA -0.189 44.887 45.100 -0.041 0.000 0.967 92 G HN 1.530 nan 8.290 nan 0.000 0.482 93 V N -2.151 117.708 119.914 -0.091 0.000 3.102 93 V HA 0.886 5.006 4.120 0.000 0.000 0.312 93 V C -0.585 175.404 176.094 -0.175 0.000 1.135 93 V CA -1.333 60.879 62.300 -0.147 0.000 1.022 93 V CB 1.442 33.189 31.823 -0.125 0.000 1.056 93 V HN 1.280 nan 8.190 nan 0.000 0.436 94 C N 2.445 121.593 119.300 -0.254 0.000 3.097 94 C HA 0.525 4.985 4.460 0.000 0.000 0.422 94 C C -1.439 173.470 174.990 -0.134 0.000 0.999 94 C CA -0.601 58.332 59.018 -0.143 0.000 1.235 94 C CB -0.118 27.579 27.740 -0.071 0.000 1.615 94 C HN 1.020 nan 8.230 nan 0.000 0.553 95 W N 4.965 126.284 121.300 0.032 0.000 2.315 95 W HA 0.652 5.312 4.660 0.000 0.000 0.316 95 W C 0.029 176.578 176.519 0.050 0.000 1.211 95 W CA -0.323 57.050 57.345 0.047 0.000 1.201 95 W CB 1.482 30.976 29.460 0.058 0.000 1.184 95 W HN 0.577 nan 8.180 nan 0.000 0.544 96 V N 4.414 124.544 119.914 0.360 0.000 3.048 96 V HA 0.282 4.402 4.120 0.000 0.000 0.303 96 V C -2.364 173.840 176.094 0.183 0.000 1.214 96 V CA -2.389 60.041 62.300 0.216 0.000 0.984 96 V CB 2.514 34.421 31.823 0.141 0.000 1.054 96 V HN 0.262 nan 8.190 nan 0.000 0.430 97 P HA 0.146 nan 4.420 nan 0.000 0.265 97 P C 0.644 178.000 177.300 0.094 0.000 1.222 97 P CA 0.255 63.414 63.100 0.098 0.000 0.767 97 P CB 0.853 32.597 31.700 0.073 0.000 0.801 98 A N 4.574 127.452 122.820 0.097 0.000 2.054 98 A HA -0.260 4.060 4.320 0.000 0.000 0.223 98 A C 1.484 179.108 177.584 0.067 0.000 1.169 98 A CA 1.824 53.912 52.037 0.084 0.000 0.655 98 A CB -1.029 18.021 19.000 0.083 0.000 0.812 98 A HN 0.731 nan 8.150 nan 0.000 0.462 99 Q N -0.454 119.384 119.800 0.064 0.000 2.297 99 Q HA 0.427 4.767 4.340 0.000 0.000 0.265 99 Q C 0.081 176.110 176.000 0.049 0.000 0.904 99 Q CA 0.431 56.266 55.803 0.054 0.000 0.969 99 Q CB -0.149 28.622 28.738 0.054 0.000 1.115 99 Q HN 0.272 nan 8.270 nan 0.000 0.433 100 S N 1.154 116.885 115.700 0.052 0.000 2.482 100 S HA 0.427 4.897 4.470 0.000 0.000 0.303 100 S C -1.767 172.857 174.600 0.041 0.000 1.091 100 S CA -1.743 56.486 58.200 0.048 0.000 1.057 100 S CB 1.195 64.431 63.200 0.060 0.000 1.031 100 S HN 0.278 nan 8.310 nan 0.000 0.485 101 P HA 0.001 nan 4.420 nan 0.000 0.234 101 P C 0.742 178.057 177.300 0.025 0.000 1.167 101 P CA 0.287 63.403 63.100 0.027 0.000 0.763 101 P CB -0.206 31.507 31.700 0.023 0.000 0.835 102 V N 1.163 121.096 119.914 0.031 0.000 2.811 102 V HA 0.320 4.440 4.120 0.000 0.000 0.302 102 V C 0.045 176.150 176.094 0.018 0.000 1.063 102 V CA 0.377 62.693 62.300 0.026 0.000 1.088 102 V CB 0.820 32.664 31.823 0.034 0.000 0.982 102 V HN 0.301 nan 8.190 nan 0.000 0.485 103 T N 3.559 118.119 114.554 0.010 0.000 2.908 103 T HA 0.611 4.961 4.350 0.000 0.000 0.290 103 T C -1.948 172.749 174.700 -0.005 0.000 1.034 103 T CA -1.709 60.393 62.100 0.003 0.000 1.010 103 T CB 1.903 70.773 68.868 0.003 0.000 1.068 103 T HN 0.502 nan 8.240 nan 0.000 0.481 104 P HA -0.063 nan 4.420 nan 0.000 0.217 104 P C 1.396 178.685 177.300 -0.018 0.000 1.151 104 P CA 1.560 64.647 63.100 -0.022 0.000 0.849 104 P CB -0.178 31.508 31.700 -0.025 0.000 0.787 105 A N -0.365 122.448 122.820 -0.011 0.000 2.259 105 A HA -0.160 4.160 4.320 0.000 0.000 0.212 105 A C 1.184 178.763 177.584 -0.008 0.000 1.178 105 A CA 0.963 52.995 52.037 -0.008 0.000 0.734 105 A CB -1.085 17.913 19.000 -0.004 0.000 0.774 105 A HN 0.443 nan 8.150 nan 0.000 0.481 106 Q N -1.062 118.733 119.800 -0.008 0.000 2.632 106 Q HA 0.447 4.787 4.340 0.000 0.000 0.352 106 Q C 0.064 176.059 176.000 -0.008 0.000 0.821 106 Q CA -0.286 55.514 55.803 -0.005 0.000 1.060 106 Q CB -0.174 28.565 28.738 0.002 0.000 1.429 106 Q HN 0.408 nan 8.270 nan 0.000 0.391 107 I N 0.754 121.311 120.570 -0.021 0.000 2.162 107 I HA -0.182 3.988 4.170 0.000 0.000 0.238 107 I C 1.992 178.090 176.117 -0.031 0.000 1.076 107 I CA 1.893 63.175 61.300 -0.032 0.000 1.353 107 I CB -0.067 37.900 38.000 -0.055 0.000 1.063 107 I HN 0.457 nan 8.210 nan 0.000 0.408 108 T N -1.237 113.294 114.554 -0.038 0.000 3.077 108 T HA -0.127 4.223 4.350 0.000 0.000 0.269 108 T C 1.483 176.176 174.700 -0.011 0.000 1.146 108 T CA 0.843 62.921 62.100 -0.037 0.000 1.091 108 T CB -0.357 68.487 68.868 -0.040 0.000 0.892 108 T HN 0.344 nan 8.240 nan 0.000 0.533 109 K N 0.582 120.982 120.400 -0.000 0.000 2.379 109 K HA 0.133 4.453 4.320 0.000 0.000 0.194 109 K C 0.473 177.094 176.600 0.036 0.000 1.031 109 K CA 0.287 56.583 56.287 0.016 0.000 1.037 109 K CB 0.371 32.879 32.500 0.013 0.000 0.824 109 K HN 0.279 nan 8.250 nan 0.000 0.516 110 T N -0.154 114.421 114.554 0.036 0.000 2.934 110 T HA 0.056 4.406 4.350 0.000 0.000 0.283 110 T C 0.299 175.062 174.700 0.105 0.000 1.005 110 T CA -0.516 61.627 62.100 0.072 0.000 1.041 110 T CB 0.986 69.888 68.868 0.057 0.000 1.042 110 T HN 0.056 nan 8.240 nan 0.000 0.505 111 Y N 2.042 122.355 120.300 0.021 0.000 2.200 111 Y HA 0.063 4.613 4.550 0.000 0.000 0.290 111 Y C 2.296 178.219 175.900 0.038 0.000 1.137 111 Y CA 1.784 59.900 58.100 0.026 0.000 1.163 111 Y CB -0.678 37.800 38.460 0.031 0.000 0.988 111 Y HN 0.743 nan 8.280 nan 0.000 0.518 112 G N 0.112 108.911 108.800 -0.001 0.000 2.776 112 G HA2 0.039 3.999 3.960 0.000 0.000 0.209 112 G HA3 0.039 3.999 3.960 0.000 0.000 0.209 112 G C 0.942 175.794 174.900 -0.080 0.000 1.145 112 G CA 0.234 45.303 45.100 -0.052 0.000 0.791 112 G HN 0.662 nan 8.290 nan 0.000 0.530 113 G N -0.724 108.025 108.800 -0.085 0.000 2.469 113 G HA2 0.316 4.277 3.960 0.000 0.000 0.229 113 G HA3 0.316 4.277 3.960 0.000 0.000 0.229 113 G C -0.242 174.569 174.900 -0.149 0.000 1.222 113 G CA 0.384 45.426 45.100 -0.096 0.000 0.861 113 G HN 0.571 nan 8.290 nan 0.000 0.538 114 Q N -0.041 119.646 119.800 -0.187 0.000 2.795 114 Q HA 0.418 4.758 4.340 0.000 0.000 0.225 114 Q C -1.560 174.184 176.000 -0.427 0.000 0.967 114 Q CA -0.398 55.214 55.803 -0.318 0.000 1.105 114 Q CB 0.541 29.114 28.738 -0.276 0.000 1.759 114 Q HN 0.596 nan 8.270 nan 0.000 0.514 115 I N 4.044 124.274 120.570 -0.567 0.000 2.828 115 I HA 0.692 4.862 4.170 0.000 0.000 0.302 115 I C -0.953 174.757 176.117 -0.679 0.000 1.101 115 I CA -0.878 60.138 61.300 -0.472 0.000 1.031 115 I CB 1.495 39.367 38.000 -0.212 0.000 1.231 115 I HN 0.613 nan 8.210 nan 0.000 0.427 116 F N 2.297 122.245 119.950 -0.003 0.000 2.706 116 F HA 0.392 4.919 4.527 0.000 0.000 0.328 116 F C 0.197 176.003 175.800 0.010 0.000 1.123 116 F CA -0.762 57.241 58.000 0.004 0.000 0.978 116 F CB 1.311 40.315 39.000 0.007 0.000 1.404 116 F HN 0.242 nan 8.300 nan 0.000 0.497 117 C N 2.882 122.343 119.300 0.268 0.000 2.859 117 C HA 0.487 4.947 4.460 0.000 0.000 0.256 117 C C -0.188 174.870 174.990 0.113 0.000 1.660 117 C CA -0.574 58.530 59.018 0.145 0.000 1.755 117 C CB -1.975 25.828 27.740 0.105 0.000 3.127 117 C HN 0.438 nan 8.230 nan 0.000 0.494 118 I N 2.282 122.921 120.570 0.115 0.000 3.359 118 I HA -0.038 4.132 4.170 0.000 0.000 0.356 118 I C 1.500 177.655 176.117 0.065 0.000 1.184 118 I CA 2.303 63.637 61.300 0.056 0.000 1.514 118 I CB -0.884 37.152 38.000 0.060 0.000 1.274 118 I HN 0.849 nan 8.210 nan 0.000 0.488 119 G N 5.197 114.025 108.800 0.047 0.000 2.333 119 G HA2 -0.197 3.763 3.960 0.000 0.000 0.296 119 G HA3 -0.197 3.763 3.960 0.000 0.000 0.296 119 G C 0.878 175.811 174.900 0.055 0.000 1.059 119 G CA 0.187 45.321 45.100 0.057 0.000 1.050 119 G HN 1.337 nan 8.290 nan 0.000 0.508 120 G N -0.190 108.636 108.800 0.044 0.000 3.337 120 G HA2 0.556 4.516 3.960 0.000 0.000 0.226 120 G HA3 0.556 4.516 3.960 0.000 0.000 0.226 120 G C 1.075 175.990 174.900 0.025 0.000 1.295 120 G CA 1.436 46.561 45.100 0.041 0.000 1.427 120 G HN 2.408 nan 8.290 nan 0.000 0.535 121 A N -0.761 122.072 122.820 0.022 0.000 2.410 121 A HA -0.139 4.181 4.320 0.000 0.000 0.677 121 A C 1.137 178.718 177.584 -0.004 0.000 0.182 121 A CA 0.397 52.434 52.037 -0.000 0.000 0.178 121 A CB -1.098 17.890 19.000 -0.020 0.000 3.914 121 A HN 1.434 nan 8.150 nan 0.000 0.540 122 I N -0.354 120.210 120.570 -0.010 0.000 6.045 122 I HA -0.419 3.751 4.170 0.000 0.000 0.133 122 I C 1.559 177.675 176.117 -0.001 0.000 1.812 122 I CA 2.575 63.870 61.300 -0.008 0.000 2.105 122 I CB -1.319 36.672 38.000 -0.014 0.000 3.414 122 I HN 1.079 nan 8.210 nan 0.000 0.192 123 Q N -0.400 119.403 119.800 0.005 0.000 1.909 123 Q HA 0.346 4.686 4.340 0.000 0.000 0.209 123 Q C 1.037 177.038 176.000 0.002 0.000 0.974 123 Q CA 1.246 57.052 55.803 0.005 0.000 0.851 123 Q CB -0.514 28.230 28.738 0.010 0.000 0.904 123 Q HN 0.409 nan 8.270 nan 0.000 0.445 124 T N -1.048 113.508 114.554 0.003 0.000 0.541 124 T HA -0.023 4.327 4.350 0.000 0.000 0.774 124 T C -0.922 173.772 174.700 -0.010 0.000 0.992 124 T CA 0.588 62.688 62.100 0.001 0.000 4.077 124 T CB -0.497 68.373 68.868 0.004 0.000 2.303 124 T HN 0.636 nan 8.240 nan 0.000 0.398 125 L N 0.747 121.961 121.223 -0.015 0.000 3.536 125 L HA 0.140 4.480 4.340 0.000 0.000 0.196 125 L C 0.448 177.293 176.870 -0.041 0.000 1.013 125 L CA -0.752 54.071 54.840 -0.028 0.000 1.067 125 L CB 0.179 42.216 42.059 -0.037 0.000 1.388 125 L HN 0.853 nan 8.230 nan 0.000 0.397 126 S N 0.564 116.233 115.700 -0.051 0.000 2.592 126 S HA 0.221 4.691 4.470 0.000 0.000 0.256 126 S C -2.411 172.114 174.600 -0.124 0.000 1.369 126 S CA -0.532 57.624 58.200 -0.073 0.000 0.984 126 S CB 0.015 63.174 63.200 -0.069 0.000 0.919 126 S HN 0.339 nan 8.310 nan 0.000 0.576 127 P HA 0.288 nan 4.420 nan 0.000 0.278 127 P C -0.820 176.336 177.300 -0.240 0.000 1.238 127 P CA -0.331 62.594 63.100 -0.292 0.000 0.794 127 P CB 0.343 31.634 31.700 -0.681 0.000 0.955 128 L N 3.068 124.118 121.223 -0.287 0.000 2.426 128 L HA 0.223 4.563 4.340 0.000 0.000 0.271 128 L C 0.409 177.190 176.870 -0.148 0.000 1.169 128 L CA 0.109 54.742 54.840 -0.344 0.000 0.836 128 L CB 0.062 41.608 42.059 -0.855 0.000 1.112 128 L HN 0.202 nan 8.230 nan 0.000 0.465 129 I N 3.113 123.664 120.570 -0.032 0.000 2.693 129 I HA 0.428 4.598 4.170 0.000 0.000 0.303 129 I C -0.303 175.945 176.117 0.218 0.000 1.025 129 I CA -0.594 60.787 61.300 0.134 0.000 1.086 129 I CB 2.169 40.185 38.000 0.027 0.000 1.268 129 I HN 0.148 nan 8.210 nan 0.000 0.440 130 V N 5.508 125.645 119.914 0.372 0.000 2.516 130 V HA 0.201 4.321 4.120 0.000 0.000 0.271 130 V C -0.078 176.345 176.094 0.548 0.000 0.992 130 V CA -1.061 61.481 62.300 0.403 0.000 0.857 130 V CB 1.410 33.471 31.823 0.396 0.000 1.047 130 V HN 0.584 nan 8.190 nan 0.000 0.455 131 K N 1.992 122.572 120.400 0.299 0.000 2.484 131 K HA 0.099 4.419 4.320 0.000 0.000 0.280 131 K C 0.227 176.884 176.600 0.096 0.000 1.013 131 K CA 0.079 56.485 56.287 0.198 0.000 1.029 131 K CB 0.780 33.290 32.500 0.016 0.000 0.902 131 K HN 0.736 nan 8.250 nan 0.000 0.481 132 C N 6.461 125.580 119.300 -0.301 0.000 2.499 132 C HA 0.252 4.712 4.460 0.000 0.000 0.386 132 C C -1.806 172.975 174.990 -0.349 0.000 1.293 132 C CA -1.753 56.712 59.018 -0.922 0.000 1.884 132 C CB -0.171 26.390 27.740 -1.965 0.000 2.509 132 C HN 0.545 nan 8.230 nan 0.000 0.566 133 P HA 0.058 nan 4.420 nan 0.000 0.249 133 P C 0.925 178.183 177.300 -0.069 0.000 1.737 133 P CA 0.472 63.545 63.100 -0.044 0.000 1.128 133 P CB -0.011 31.728 31.700 0.065 0.000 1.942 134 L N 1.841 122.998 121.223 -0.111 0.000 2.131 134 L HA -0.136 4.204 4.340 0.000 0.000 0.210 134 L C 1.988 178.827 176.870 -0.053 0.000 1.092 134 L CA 1.256 56.038 54.840 -0.097 0.000 0.759 134 L CB -0.503 41.496 42.059 -0.100 0.000 0.903 134 L HN 0.294 nan 8.230 nan 0.000 0.435 135 E N 0.040 120.219 120.200 -0.036 0.000 2.379 135 E HA -0.144 4.206 4.350 0.000 0.000 0.209 135 E C 0.665 177.260 176.600 -0.009 0.000 1.284 135 E CA 0.355 56.741 56.400 -0.023 0.000 1.333 135 E CB 0.086 29.777 29.700 -0.015 0.000 1.307 135 E HN 0.433 nan 8.360 nan 0.000 0.441 136 M N 0.469 120.064 119.600 -0.008 0.000 3.052 136 M HA 0.214 4.694 4.480 0.000 0.000 0.469 136 M C -1.138 175.169 176.300 0.011 0.000 1.392 136 M CA 0.005 55.312 55.300 0.012 0.000 0.804 136 M CB 0.435 33.064 32.600 0.048 0.000 1.610 136 M HN 0.259 nan 8.290 nan 0.000 0.556 137 M N -1.134 118.458 119.600 -0.012 0.000 2.447 137 M HA 0.320 4.800 4.480 0.000 0.000 0.292 137 M C -1.407 174.865 176.300 -0.046 0.000 1.083 137 M CA -0.778 54.515 55.300 -0.012 0.000 0.907 137 M CB 0.864 33.472 32.600 0.013 0.000 1.829 137 M HN -0.155 nan 8.290 nan 0.000 0.518 138 Q N 4.535 124.295 119.800 -0.067 0.000 2.413 138 Q HA 0.058 4.398 4.340 0.000 0.000 0.298 138 Q C -1.715 174.216 176.000 -0.115 0.000 1.186 138 Q CA -0.115 55.602 55.803 -0.143 0.000 1.014 138 Q CB 0.576 29.184 28.738 -0.218 0.000 1.130 138 Q HN 0.457 nan 8.270 nan 0.000 0.410 139 P HA -0.009 nan 4.420 nan 0.000 0.249 139 P C -0.298 176.973 177.300 -0.048 0.000 1.229 139 P CA 0.302 63.363 63.100 -0.065 0.000 0.788 139 P CB 0.327 31.992 31.700 -0.057 0.000 1.072 140 R N 1.072 121.510 120.500 -0.103 0.000 2.291 140 R HA 0.136 4.476 4.340 0.000 0.000 0.333 140 R C 1.361 177.698 176.300 0.061 0.000 1.082 140 R CA -0.119 55.962 56.100 -0.033 0.000 0.948 140 R CB 0.821 31.049 30.300 -0.120 0.000 1.009 140 R HN 0.015 nan 8.270 nan 0.000 0.460 141 V N 0.132 120.095 119.914 0.082 0.000 3.608 141 V HA 0.171 4.291 4.120 0.000 0.000 0.269 141 V C 0.539 176.697 176.094 0.107 0.000 1.245 141 V CA 0.672 63.026 62.300 0.090 0.000 1.138 141 V CB -0.444 31.415 31.823 0.060 0.000 0.841 141 V HN 0.562 nan 8.190 nan 0.000 0.451 142 K N -0.147 120.334 120.400 0.135 0.000 2.550 142 K HA 0.562 4.882 4.320 0.000 0.000 0.252 142 K C -1.696 175.010 176.600 0.176 0.000 0.943 142 K CA -0.337 56.020 56.287 0.117 0.000 0.806 142 K CB 2.411 34.950 32.500 0.066 0.000 1.289 142 K HN 0.314 nan 8.250 nan 0.000 0.435 143 D N 0.144 120.632 120.400 0.148 0.000 2.851 143 D HA 0.284 4.924 4.640 0.000 0.000 0.339 143 D C -0.031 176.311 176.300 0.071 0.000 1.347 143 D CA -0.415 53.711 54.000 0.210 0.000 0.888 143 D CB 1.550 42.547 40.800 0.328 0.000 1.431 143 D HN 0.270 nan 8.370 nan 0.000 0.509 144 S N -0.845 114.921 115.700 0.109 0.000 2.489 144 S HA 0.170 4.640 4.470 0.000 0.000 0.228 144 S C 0.906 175.470 174.600 -0.061 0.000 0.995 144 S CA 0.323 58.543 58.200 0.034 0.000 0.934 144 S CB -0.484 62.781 63.200 0.108 0.000 0.771 144 S HN 0.369 nan 8.310 nan 0.000 0.522 145 I N -1.322 119.144 120.570 -0.172 0.000 3.067 145 I HA 0.661 4.831 4.170 0.000 0.000 0.312 145 I C -0.759 175.129 176.117 -0.381 0.000 1.073 145 I CA -1.392 59.741 61.300 -0.278 0.000 1.016 145 I CB 1.471 39.249 38.000 -0.371 0.000 1.227 145 I HN -0.304 nan 8.210 nan 0.000 0.456 146 Q N 2.172 121.796 119.800 -0.294 0.000 2.360 146 Q HA 0.397 4.737 4.340 0.000 0.000 0.254 146 Q C -1.810 174.063 176.000 -0.213 0.000 0.975 146 Q CA -0.106 55.577 55.803 -0.199 0.000 0.912 146 Q CB 0.416 29.100 28.738 -0.089 0.000 1.212 146 Q HN 0.512 nan 8.270 nan 0.000 0.452 147 Y N 2.857 123.171 120.300 0.023 0.000 2.326 147 Y HA 0.226 4.776 4.550 0.000 0.000 0.324 147 Y C 0.856 176.769 175.900 0.023 0.000 1.291 147 Y CA -0.470 57.644 58.100 0.023 0.000 1.348 147 Y CB 0.810 39.286 38.460 0.026 0.000 1.294 147 Y HN 0.565 nan 8.280 nan 0.000 0.525 148 L N -0.862 120.493 121.223 0.220 0.000 2.515 148 L HA 0.136 4.476 4.340 0.000 0.000 0.202 148 L C 0.703 177.635 176.870 0.103 0.000 1.056 148 L CA 0.162 55.076 54.840 0.124 0.000 0.847 148 L CB -0.366 41.747 42.059 0.091 0.000 1.131 148 L HN 0.486 nan 8.230 nan 0.000 0.484 149 D N 0.631 121.086 120.400 0.091 0.000 2.403 149 D HA -0.037 4.603 4.640 0.000 0.000 0.260 149 D C 0.849 177.175 176.300 0.044 0.000 1.243 149 D CA 0.080 54.114 54.000 0.057 0.000 0.918 149 D CB -0.302 40.518 40.800 0.032 0.000 0.939 149 D HN 0.091 nan 8.370 nan 0.000 0.507 150 S N 0.332 116.071 115.700 0.065 0.000 2.584 150 S HA 0.242 4.712 4.470 0.000 0.000 0.270 150 S C -2.409 172.236 174.600 0.075 0.000 1.346 150 S CA -1.355 56.879 58.200 0.057 0.000 1.018 150 S CB 0.602 63.853 63.200 0.085 0.000 0.899 150 S HN -0.106 nan 8.310 nan 0.000 0.542 151 P HA 0.249 nan 4.420 nan 0.000 0.271 151 P C -1.183 176.249 177.300 0.220 0.000 1.220 151 P CA 0.041 63.216 63.100 0.124 0.000 0.768 151 P CB 0.369 32.080 31.700 0.018 0.000 0.848 152 K N 3.559 124.135 120.400 0.293 0.000 2.443 152 K HA 0.484 4.804 4.320 0.000 0.000 0.252 152 K C -1.464 175.290 176.600 0.257 0.000 0.933 152 K CA -0.933 55.499 56.287 0.241 0.000 0.792 152 K CB 1.085 33.667 32.500 0.137 0.000 1.185 152 K HN 0.212 nan 8.250 nan 0.000 0.425 153 L N 5.204 126.481 121.223 0.088 0.000 2.325 153 L HA 0.491 4.831 4.340 0.000 0.000 0.279 153 L C -1.493 175.262 176.870 -0.191 0.000 1.054 153 L CA -0.271 54.406 54.840 -0.272 0.000 0.804 153 L CB 1.071 42.820 42.059 -0.516 0.000 1.200 153 L HN 0.626 nan 8.230 nan 0.000 0.436 154 L N 6.442 127.519 121.223 -0.244 0.000 2.349 154 L HA 0.539 4.879 4.340 0.000 0.000 0.278 154 L C -0.658 176.114 176.870 -0.162 0.000 0.996 154 L CA -0.365 54.388 54.840 -0.145 0.000 0.825 154 L CB 1.576 43.580 42.059 -0.092 0.000 1.243 154 L HN 0.572 nan 8.230 nan 0.000 0.412 155 I N 1.682 122.185 120.570 -0.112 0.000 2.693 155 I HA 0.419 4.589 4.170 0.000 0.000 0.303 155 I C 0.040 176.127 176.117 -0.049 0.000 1.025 155 I CA -0.446 60.803 61.300 -0.085 0.000 1.086 155 I CB 2.226 40.183 38.000 -0.073 0.000 1.268 155 I HN 0.477 nan 8.210 nan 0.000 0.440 156 S N 5.271 120.953 115.700 -0.030 0.000 2.381 156 S HA 0.484 4.954 4.470 0.000 0.000 0.193 156 S C -0.914 173.687 174.600 0.001 0.000 1.287 156 S CA -0.402 57.788 58.200 -0.017 0.000 1.199 156 S CB 0.004 63.189 63.200 -0.024 0.000 1.214 156 S HN 0.350 nan 8.310 nan 0.000 0.444 157 I N 3.723 124.298 120.570 0.008 0.000 2.472 157 I HA 0.419 4.589 4.170 0.000 0.000 0.290 157 I C 0.679 176.806 176.117 0.017 0.000 1.016 157 I CA 0.231 61.543 61.300 0.021 0.000 1.348 157 I CB 1.810 39.825 38.000 0.024 0.000 1.417 157 I HN 0.625 nan 8.210 nan 0.000 0.521 158 T N 3.438 118.006 114.554 0.023 0.000 3.133 158 T HA 0.779 5.129 4.350 0.000 0.000 0.368 158 T C -0.173 174.544 174.700 0.028 0.000 1.190 158 T CA -0.850 61.262 62.100 0.020 0.000 1.282 158 T CB 0.561 69.440 68.868 0.019 0.000 1.042 158 T HN 0.685 nan 8.240 nan 0.000 0.536 159 A N 3.144 125.976 122.820 0.020 0.000 2.475 159 A HA 0.387 4.707 4.320 0.000 0.000 0.239 159 A C 0.894 178.498 177.584 0.034 0.000 1.087 159 A CA -0.313 51.736 52.037 0.020 0.000 0.779 159 A CB 0.088 19.082 19.000 -0.009 0.000 1.036 159 A HN 0.764 nan 8.150 nan 0.000 0.506 160 Q N 0.619 120.453 119.800 0.057 0.000 2.369 160 Q HA 0.015 4.355 4.340 0.000 0.000 0.295 160 Q C -1.119 174.918 176.000 0.062 0.000 1.075 160 Q CA -0.731 55.129 55.803 0.095 0.000 0.941 160 Q CB 0.369 29.230 28.738 0.206 0.000 1.260 160 Q HN 0.587 nan 8.270 nan 0.000 0.417 161 P HA -0.097 nan 4.420 nan 0.000 0.216 161 P C -0.098 177.228 177.300 0.044 0.000 1.150 161 P CA 1.209 64.335 63.100 0.044 0.000 0.837 161 P CB 0.253 31.978 31.700 0.042 0.000 0.786 162 T N 1.489 116.090 114.554 0.078 0.000 3.145 162 T HA 0.527 4.877 4.350 0.000 0.000 0.348 162 T C 0.375 175.111 174.700 0.060 0.000 1.299 162 T CA -0.442 61.708 62.100 0.084 0.000 1.037 162 T CB 0.083 69.030 68.868 0.131 0.000 1.122 162 T HN 0.208 nan 8.240 nan 0.000 0.600 163 A N 5.215 128.011 122.820 -0.039 0.000 2.630 163 A HA 0.196 4.516 4.320 0.000 0.000 0.231 163 A C -2.118 175.206 177.584 -0.433 0.000 1.023 163 A CA -0.350 51.582 52.037 -0.175 0.000 0.773 163 A CB -0.344 18.580 19.000 -0.127 0.000 0.923 163 A HN 0.428 nan 8.150 nan 0.000 0.497 164 P HA 0.362 nan 4.420 nan 0.000 0.280 164 P C -2.002 174.948 177.300 -0.584 0.000 1.272 164 P CA -1.505 60.693 63.100 -1.503 0.000 0.819 164 P CB 0.386 31.202 31.700 -1.473 0.000 1.122 165 P HA -0.085 nan 4.420 nan 0.000 0.213 165 P C 0.158 177.372 177.300 -0.143 0.000 1.170 165 P CA 1.693 64.710 63.100 -0.139 0.000 0.898 165 P CB -0.054 31.632 31.700 -0.024 0.000 0.787 166 A N -1.677 121.060 122.820 -0.138 0.000 2.578 166 A HA 0.610 4.930 4.320 0.000 0.000 0.255 166 A C -0.180 177.328 177.584 -0.127 0.000 1.251 166 A CA -0.361 51.602 52.037 -0.123 0.000 0.882 166 A CB 0.249 19.192 19.000 -0.095 0.000 1.416 166 A HN -0.071 nan 8.150 nan 0.000 0.462 167 S N 0.205 115.845 115.700 -0.100 0.000 2.565 167 S HA 0.326 4.796 4.470 0.000 0.000 0.276 167 S C 1.356 175.962 174.600 0.010 0.000 1.326 167 S CA 0.278 58.453 58.200 -0.042 0.000 1.045 167 S CB 0.988 64.186 63.200 -0.004 0.000 0.918 167 S HN 0.831 nan 8.310 nan 0.000 0.505 168 T N -1.893 112.683 114.554 0.037 0.000 3.088 168 T HA 0.150 4.500 4.350 0.000 0.000 0.259 168 T C 0.740 175.499 174.700 0.097 0.000 1.122 168 T CA 0.205 62.352 62.100 0.079 0.000 1.095 168 T CB -0.915 68.010 68.868 0.095 0.000 0.930 168 T HN 0.827 nan 8.240 nan 0.000 0.508 169 C N -0.328 119.042 119.300 0.116 0.000 3.275 169 C HA 0.769 5.229 4.460 0.000 0.000 0.340 169 C C -1.604 173.501 174.990 0.191 0.000 1.366 169 C CA -1.982 57.120 59.018 0.141 0.000 1.227 169 C CB 0.622 28.427 27.740 0.108 0.000 1.512 169 C HN 0.374 nan 8.230 nan 0.000 0.461 170 I N 1.474 122.144 120.570 0.166 0.000 2.418 170 I HA 0.481 4.651 4.170 0.000 0.000 0.287 170 I C -0.619 175.500 176.117 0.004 0.000 1.008 170 I CA -0.585 60.745 61.300 0.050 0.000 1.104 170 I CB 1.528 39.498 38.000 -0.049 0.000 1.264 170 I HN 0.556 nan 8.210 nan 0.000 0.438 171 I N 5.968 126.495 120.570 -0.072 0.000 2.304 171 I HA 0.292 4.462 4.170 0.000 0.000 0.291 171 I C 0.369 176.431 176.117 -0.091 0.000 1.018 171 I CA -0.153 61.133 61.300 -0.024 0.000 1.260 171 I CB 1.308 39.289 38.000 -0.031 0.000 1.390 171 I HN 0.617 nan 8.210 nan 0.000 0.475 172 T N 2.791 117.341 114.554 -0.008 0.000 2.932 172 T HA 0.715 5.065 4.350 0.000 0.000 0.289 172 T C -0.519 174.181 174.700 0.001 0.000 1.039 172 T CA -0.805 61.270 62.100 -0.042 0.000 1.024 172 T CB 2.305 71.142 68.868 -0.052 0.000 1.090 172 T HN 0.151 nan 8.240 nan 0.000 0.496 173 V N 1.929 121.840 119.914 -0.005 0.000 2.448 173 V HA 0.631 4.751 4.120 0.000 0.000 0.295 173 V C -0.291 175.771 176.094 -0.054 0.000 1.025 173 V CA -0.557 61.754 62.300 0.018 0.000 0.859 173 V CB 1.733 33.650 31.823 0.155 0.000 0.988 173 V HN 1.134 nan 8.190 nan 0.000 0.431 174 S N 2.570 117.945 115.700 -0.543 0.000 2.536 174 S HA 0.981 5.451 4.470 0.000 0.000 0.298 174 S C 0.167 173.862 174.600 -1.509 0.000 1.083 174 S CA -0.237 57.365 58.200 -0.997 0.000 0.995 174 S CB 2.056 64.526 63.200 -1.217 0.000 1.058 174 S HN 1.216 nan 8.310 nan 0.000 0.488 175 G N 0.546 108.250 108.800 -1.827 0.000 2.430 175 G HA2 0.580 4.540 3.960 0.000 0.000 0.300 175 G HA3 0.580 4.540 3.960 0.000 0.000 0.300 175 G C -1.752 172.483 174.900 -1.108 0.000 1.330 175 G CA -0.597 43.715 45.100 -1.313 0.000 0.813 175 G HN 0.637 nan 8.290 nan 0.000 0.487 176 T N 0.582 114.891 114.554 -0.407 0.000 2.861 176 T HA 0.660 5.010 4.350 0.000 0.000 0.287 176 T C -0.409 174.322 174.700 0.050 0.000 1.003 176 T CA -0.389 61.637 62.100 -0.123 0.000 0.977 176 T CB 1.603 70.450 68.868 -0.035 0.000 0.996 176 T HN 0.451 nan 8.240 nan 0.000 0.448 177 L N 1.811 123.120 121.223 0.142 0.000 2.325 177 L HA 0.677 5.017 4.340 0.000 0.000 0.278 177 L C 0.249 177.158 176.870 0.065 0.000 1.023 177 L CA -0.834 54.092 54.840 0.143 0.000 0.811 177 L CB 1.965 44.139 42.059 0.192 0.000 1.249 177 L HN 0.584 nan 8.230 nan 0.000 0.431 178 S N 3.942 119.669 115.700 0.046 0.000 2.520 178 S HA 0.709 5.179 4.470 0.000 0.000 0.324 178 S C -0.461 174.147 174.600 0.013 0.000 1.069 178 S CA -0.614 57.599 58.200 0.022 0.000 1.121 178 S CB 0.283 63.504 63.200 0.034 0.000 0.971 178 S HN 0.489 nan 8.310 nan 0.000 0.463 179 M N 4.288 123.830 119.600 -0.095 0.000 2.796 179 M HA 0.680 5.160 4.480 0.000 0.000 0.303 179 M C -0.539 175.628 176.300 -0.222 0.000 1.240 179 M CA -0.885 54.272 55.300 -0.238 0.000 0.831 179 M CB 2.175 34.426 32.600 -0.582 0.000 1.750 179 M HN 0.851 nan 8.290 nan 0.000 0.484 180 H N -1.973 116.942 119.070 -0.258 0.000 2.915 180 H HA 0.197 4.753 4.556 0.000 0.000 0.263 180 H C -1.546 173.908 175.328 0.210 0.000 1.373 180 H CA -0.631 55.392 56.048 -0.043 0.000 1.354 180 H CB 0.549 30.321 29.762 0.017 0.000 1.866 180 H HN 0.727 nan 8.280 nan 0.000 0.479 181 S N 2.055 117.930 115.700 0.292 0.000 3.715 181 S HA -0.093 4.377 4.470 0.000 0.000 0.677 181 S C -2.592 172.116 174.600 0.180 0.000 0.537 181 S CA 0.084 58.416 58.200 0.220 0.000 1.443 181 S CB -0.534 62.761 63.200 0.158 0.000 0.888 181 S HN 0.746 nan 8.310 nan 0.000 1.014 182 P HA 0.176 nan 4.420 nan 0.000 0.266 182 P C -0.397 176.907 177.300 0.007 0.000 1.195 182 P CA -0.457 62.691 63.100 0.081 0.000 0.768 182 P CB 0.533 32.271 31.700 0.062 0.000 0.838 183 L N 5.222 126.421 121.223 -0.040 0.000 2.265 183 L HA 0.271 4.611 4.340 0.000 0.000 0.289 183 L C 0.078 176.942 176.870 -0.010 0.000 1.033 183 L CA -0.698 54.114 54.840 -0.046 0.000 0.814 183 L CB 0.032 42.039 42.059 -0.087 0.000 1.203 183 L HN 0.164 nan 8.230 nan 0.000 0.423 184 I N 5.237 125.802 120.570 -0.009 0.000 2.624 184 I HA 0.070 4.240 4.170 0.000 0.000 0.307 184 I C 0.824 176.945 176.117 0.006 0.000 1.191 184 I CA 0.514 61.818 61.300 0.006 0.000 1.708 184 I CB -1.432 36.569 38.000 0.000 0.000 1.521 184 I HN 0.698 nan 8.210 nan 0.000 0.805 185 T N 3.196 117.770 114.554 0.034 0.000 2.844 185 T HA 0.268 4.618 4.350 0.000 0.000 0.274 185 T C -0.508 174.232 174.700 0.066 0.000 0.991 185 T CA -0.601 61.512 62.100 0.022 0.000 0.983 185 T CB 1.777 70.623 68.868 -0.036 0.000 1.310 185 T HN 0.517 nan 8.240 nan 0.000 0.596 186 D N 0.167 120.598 120.400 0.052 0.000 2.317 186 D HA 0.258 4.898 4.640 0.000 0.000 0.252 186 D C 0.983 177.373 176.300 0.150 0.000 1.174 186 D CA -0.257 53.783 54.000 0.066 0.000 0.866 186 D CB 0.975 41.793 40.800 0.030 0.000 1.127 186 D HN 0.514 nan 8.370 nan 0.000 0.467 187 T N 0.421 115.055 114.554 0.132 0.000 3.206 187 T HA 0.064 4.413 4.350 0.000 0.000 0.253 187 T C 1.683 176.427 174.700 0.074 0.000 1.042 187 T CA -0.019 62.167 62.100 0.144 0.000 0.931 187 T CB 0.057 68.899 68.868 -0.043 0.000 1.029 187 T HN 0.273 nan 8.240 nan 0.000 0.564 188 S N 2.515 118.251 115.700 0.060 0.000 2.414 188 S HA -0.122 4.348 4.470 0.000 0.000 0.225 188 S C 1.296 175.921 174.600 0.042 0.000 1.041 188 S CA 1.957 60.178 58.200 0.034 0.000 1.114 188 S CB -0.739 62.476 63.200 0.026 0.000 1.064 188 S HN 0.898 nan 8.310 nan 0.000 0.420 189 T N 0.000 114.588 114.554 0.056 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.134 62.100 0.057 0.000 1.349 189 T CB 0.000 68.887 68.868 0.032 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658