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 3hlt_1_C DATA FIRST_RESID 6 DATA SEQUENCE ALKAVLVDLS GTXXXXXXXV PGAQEALKRL XXXXVIIRFV TNTTKESKQD DATA SEQUENCE LLERLRKLEF DISEDEIFTS LTAARSLLER KQVRPMLLVD DRALPDFKGI DATA SEQUENCE QTSDPNAVVM GLAPEHFHYQ ILNQAFRLLL DGAPLIAIHK ARYYKRKDGL DATA SEQUENCE ALGPGPFVTA LEYATDTKAT VVGKPEKTFF LEALRGTGCE PEEAVMIGDD DATA SEQUENCE CRDDVGGAQD VGMLGILVKT GKYRASDEEK INPPPYLTCE SFPHAVDHIL DATA SEQUENCE QHLL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.562 177.584 -0.036 0.000 1.274 6 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 6 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 7 L N 1.809 123.008 121.223 -0.039 0.000 2.525 7 L HA 0.583 4.896 4.340 -0.045 0.000 0.278 7 L C 1.058 177.909 176.870 -0.033 0.000 1.218 7 L CA 1.266 56.082 54.840 -0.041 0.000 0.878 7 L CB -0.592 41.446 42.059 -0.036 0.000 1.127 7 L HN 0.831 nan 8.230 nan 0.000 0.492 8 K N 2.001 122.380 120.400 -0.035 0.000 2.494 8 K HA 0.544 4.837 4.320 -0.045 0.000 0.201 8 K C 0.691 177.270 176.600 -0.034 0.000 1.338 8 K CA 0.852 57.120 56.287 -0.031 0.000 0.935 8 K CB 0.973 33.453 32.500 -0.032 0.000 1.514 8 K HN 0.901 nan 8.250 nan 0.000 0.490 9 A N 1.521 124.317 122.820 -0.040 0.000 2.294 9 A HA 0.628 4.921 4.320 -0.045 0.000 0.330 9 A C -0.725 176.836 177.584 -0.039 0.000 1.133 9 A CA -0.420 51.589 52.037 -0.046 0.000 0.836 9 A CB 1.389 20.354 19.000 -0.058 0.000 1.190 9 A HN -0.021 nan 8.150 nan 0.000 0.492 10 V N 2.123 122.010 119.914 -0.046 0.000 2.488 10 V HA 0.282 4.374 4.120 -0.045 0.000 0.293 10 V C -1.140 174.929 176.094 -0.041 0.000 1.027 10 V CA -0.328 61.959 62.300 -0.023 0.000 0.862 10 V CB 1.178 32.998 31.823 -0.005 0.000 1.008 10 V HN 0.705 nan 8.190 nan 0.000 0.428 11 L N 5.823 127.054 121.223 0.013 0.000 2.281 11 L HA 0.532 4.845 4.340 -0.045 0.000 0.285 11 L C -0.054 176.868 176.870 0.088 0.000 1.074 11 L CA 0.237 55.102 54.840 0.040 0.000 0.817 11 L CB 1.571 43.713 42.059 0.139 0.000 1.168 11 L HN 0.426 nan 8.230 nan 0.000 0.434 12 V N 2.739 122.675 119.914 0.037 0.000 2.409 12 V HA 0.292 4.384 4.120 -0.045 0.000 0.291 12 V C -0.213 175.983 176.094 0.171 0.000 1.020 12 V CA -0.945 61.425 62.300 0.116 0.000 0.848 12 V CB 1.827 33.693 31.823 0.072 0.000 0.990 12 V HN 0.662 nan 8.190 nan 0.000 0.430 13 D N 2.724 123.228 120.400 0.172 0.000 2.372 13 D HA 0.528 5.141 4.640 -0.045 0.000 0.243 13 D C 0.746 177.112 176.300 0.110 0.000 1.121 13 D CA 0.387 54.480 54.000 0.155 0.000 0.898 13 D CB 1.722 42.600 40.800 0.131 0.000 1.202 13 D HN 0.411 nan 8.370 nan 0.000 0.428 14 L N 1.969 123.251 121.223 0.098 0.000 1.958 14 L HA 0.459 4.772 4.340 -0.045 0.000 0.211 14 L C 1.673 178.547 176.870 0.007 0.000 1.139 14 L CA 1.295 56.165 54.840 0.050 0.000 0.815 14 L CB -1.946 40.139 42.059 0.043 0.000 0.910 14 L HN 0.693 nan 8.230 nan 0.000 0.456 15 S N -0.925 114.778 115.700 0.005 0.000 2.549 15 S HA 0.496 4.939 4.470 -0.045 0.000 0.279 15 S C 1.500 176.106 174.600 0.010 0.000 1.321 15 S CA 0.347 58.546 58.200 -0.000 0.000 1.054 15 S CB -0.241 62.958 63.200 -0.001 0.000 0.899 15 S HN 2.519 nan 8.310 nan 0.000 0.497 16 G N 1.848 110.655 108.800 0.011 0.000 2.179 16 G HA2 -0.165 3.768 3.960 -0.045 0.000 0.260 16 G HA3 -0.165 3.768 3.960 -0.045 0.000 0.260 16 G C 0.402 175.323 174.900 0.035 0.000 0.977 16 G CA 0.749 45.863 45.100 0.024 0.000 0.641 16 G HN 1.162 nan 8.290 nan 0.000 0.533 26 P HA 0.605 nan 4.420 nan 0.000 0.281 26 P C 1.022 178.374 177.300 0.086 0.000 1.252 26 P CA 1.270 64.408 63.100 0.064 0.000 0.778 26 P CB 1.438 33.175 31.700 0.060 0.000 0.895 27 G N 2.391 111.235 108.800 0.074 0.000 2.189 27 G HA2 -0.353 3.580 3.960 -0.045 0.000 0.267 27 G HA3 -0.353 3.580 3.960 -0.045 0.000 0.267 27 G C 1.091 176.071 174.900 0.133 0.000 0.975 27 G CA 0.556 45.705 45.100 0.082 0.000 0.644 27 G HN 0.757 nan 8.290 nan 0.000 0.537 28 A N -0.950 121.966 122.820 0.160 0.000 2.014 28 A HA 0.321 4.614 4.320 -0.045 0.000 0.218 28 A C 2.462 180.167 177.584 0.202 0.000 1.163 28 A CA 2.634 54.822 52.037 0.252 0.000 0.652 28 A CB -0.743 18.334 19.000 0.128 0.000 0.808 28 A HN 1.679 nan 8.150 nan 0.000 0.449 29 Q N -1.227 118.640 119.800 0.112 0.000 1.942 29 Q HA -0.155 4.157 4.340 -0.045 0.000 0.203 29 Q C 2.177 178.244 176.000 0.112 0.000 0.987 29 Q CA 2.977 58.830 55.803 0.083 0.000 0.844 29 Q CB -1.659 27.106 28.738 0.045 0.000 0.911 29 Q HN 1.017 nan 8.270 nan 0.000 0.423 30 E N 0.444 120.700 120.200 0.093 0.000 2.219 30 E HA 0.083 4.405 4.350 -0.045 0.000 0.198 30 E C 2.363 179.028 176.600 0.108 0.000 0.998 30 E CA 2.145 58.595 56.400 0.082 0.000 0.818 30 E CB -1.044 28.688 29.700 0.055 0.000 0.741 30 E HN 1.102 nan 8.360 nan 0.000 0.477 31 A N 0.054 122.971 122.820 0.161 0.000 1.972 31 A HA 0.056 4.348 4.320 -0.045 0.000 0.219 31 A C 2.670 180.396 177.584 0.237 0.000 1.169 31 A CA 1.939 54.083 52.037 0.179 0.000 0.635 31 A CB -0.723 18.437 19.000 0.267 0.000 0.810 31 A HN 1.002 nan 8.150 nan 0.000 0.446 32 L N -0.002 121.421 121.223 0.333 0.000 2.093 32 L HA -0.035 4.277 4.340 -0.045 0.000 0.208 32 L C 2.999 179.981 176.870 0.187 0.000 1.085 32 L CA 2.776 57.806 54.840 0.318 0.000 0.755 32 L CB -1.650 40.598 42.059 0.316 0.000 0.904 32 L HN 0.735 nan 8.230 nan 0.000 0.435 33 K N -0.281 120.201 120.400 0.136 0.000 2.147 33 K HA -0.135 4.158 4.320 -0.045 0.000 0.205 33 K C 2.398 179.037 176.600 0.065 0.000 1.049 33 K CA 2.170 58.511 56.287 0.090 0.000 0.936 33 K CB -1.493 31.048 32.500 0.068 0.000 0.722 33 K HN 0.767 nan 8.250 nan 0.000 0.446 34 R N 0.027 120.561 120.500 0.057 0.000 2.075 34 R HA 0.447 4.760 4.340 -0.045 0.000 0.232 34 R C 2.260 178.574 176.300 0.022 0.000 1.126 34 R CA 1.511 57.627 56.100 0.028 0.000 0.963 34 R CB -1.780 28.525 30.300 0.008 0.000 0.858 34 R HN 0.963 nan 8.270 nan 0.000 0.435 41 I N 3.915 124.469 120.570 -0.027 0.000 2.395 41 I HA 0.634 4.777 4.170 -0.045 0.000 0.289 41 I C -0.171 175.909 176.117 -0.063 0.000 1.023 41 I CA -0.236 61.042 61.300 -0.036 0.000 1.350 41 I CB 1.125 39.101 38.000 -0.039 0.000 1.409 41 I HN 0.502 nan 8.210 nan 0.000 0.507 42 I N 6.249 126.769 120.570 -0.083 0.000 2.493 42 I HA 0.564 4.707 4.170 -0.045 0.000 0.298 42 I C -0.156 175.810 176.117 -0.252 0.000 0.998 42 I CA -0.867 60.315 61.300 -0.197 0.000 1.137 42 I CB 1.355 39.198 38.000 -0.261 0.000 1.310 42 I HN 0.385 nan 8.210 nan 0.000 0.445 43 R N 4.751 125.045 120.500 -0.344 0.000 2.502 43 R HA 0.453 4.766 4.340 -0.045 0.000 0.298 43 R C -1.615 174.519 176.300 -0.278 0.000 1.018 43 R CA -0.752 55.216 56.100 -0.219 0.000 0.899 43 R CB 1.685 31.916 30.300 -0.116 0.000 1.181 43 R HN 0.405 nan 8.270 nan 0.000 0.444 44 F N 2.787 122.799 119.950 0.103 0.000 2.411 44 F HA 0.392 4.892 4.527 -0.045 0.000 0.350 44 F C 0.947 176.844 175.800 0.161 0.000 1.114 44 F CA -0.725 57.338 58.000 0.106 0.000 1.135 44 F CB 1.372 40.408 39.000 0.060 0.000 1.120 44 F HN 0.118 nan 8.300 nan 0.000 0.495 45 V N 0.158 120.278 119.914 0.344 0.000 2.823 45 V HA 0.946 5.039 4.120 -0.045 0.000 0.312 45 V C -0.543 175.720 176.094 0.281 0.000 1.072 45 V CA -0.308 62.232 62.300 0.399 0.000 0.937 45 V CB 1.678 33.838 31.823 0.562 0.000 1.013 45 V HN 0.806 nan 8.190 nan 0.000 0.430 46 T N 1.988 116.688 114.554 0.244 0.000 2.775 46 T HA 0.424 4.747 4.350 -0.045 0.000 0.320 46 T C -1.676 172.993 174.700 -0.052 0.000 1.597 46 T CA -0.503 61.629 62.100 0.052 0.000 1.022 46 T CB 1.847 70.736 68.868 0.035 0.000 1.485 46 T HN 0.918 nan 8.240 nan 0.000 0.494 47 N N 1.619 120.227 118.700 -0.153 0.000 2.501 47 N HA 0.626 5.339 4.740 -0.045 0.000 0.245 47 N C -1.200 174.249 175.510 -0.101 0.000 0.974 47 N CA -0.008 52.923 53.050 -0.199 0.000 0.941 47 N CB 1.615 39.867 38.487 -0.391 0.000 1.122 47 N HN 0.560 nan 8.380 nan 0.000 0.507 48 T N -0.383 114.174 114.554 0.005 0.000 2.916 48 T HA 0.474 4.797 4.350 -0.045 0.000 0.305 48 T C 0.248 174.994 174.700 0.077 0.000 1.119 48 T CA -0.510 61.612 62.100 0.036 0.000 1.008 48 T CB 0.873 69.731 68.868 -0.017 0.000 1.129 48 T HN 0.451 nan 8.240 nan 0.000 0.480 49 T N -0.036 114.549 114.554 0.052 0.000 3.170 49 T HA 0.316 4.639 4.350 -0.045 0.000 0.288 49 T C 0.495 175.180 174.700 -0.026 0.000 0.992 49 T CA -0.299 61.808 62.100 0.010 0.000 0.909 49 T CB -0.252 68.593 68.868 -0.038 0.000 1.133 49 T HN 0.736 nan 8.240 nan 0.000 0.530 50 K N -1.004 119.371 120.400 -0.042 0.000 2.614 50 K HA 0.522 4.814 4.320 -0.045 0.000 0.190 50 K C -0.061 176.506 176.600 -0.055 0.000 1.255 50 K CA -0.150 56.103 56.287 -0.056 0.000 1.099 50 K CB 0.215 32.669 32.500 -0.077 0.000 1.023 50 K HN 0.224 nan 8.250 nan 0.000 0.576 51 E N 1.237 121.403 120.200 -0.058 0.000 2.255 51 E HA 0.617 4.940 4.350 -0.045 0.000 0.256 51 E C -0.334 176.218 176.600 -0.080 0.000 0.887 51 E CA -0.186 56.179 56.400 -0.060 0.000 0.782 51 E CB 1.109 30.781 29.700 -0.047 0.000 1.214 51 E HN 0.451 nan 8.360 nan 0.000 0.417 52 S N 0.854 116.500 115.700 -0.090 0.000 2.606 52 S HA 0.333 4.775 4.470 -0.045 0.000 0.257 52 S C 1.348 175.889 174.600 -0.097 0.000 1.327 52 S CA 0.402 58.532 58.200 -0.117 0.000 0.984 52 S CB 0.352 63.485 63.200 -0.111 0.000 0.941 52 S HN 0.590 nan 8.310 nan 0.000 0.576 53 K N -0.495 119.840 120.400 -0.107 0.000 2.026 53 K HA -0.123 4.170 4.320 -0.045 0.000 0.208 53 K C 2.138 178.702 176.600 -0.060 0.000 1.048 53 K CA 1.337 57.577 56.287 -0.079 0.000 0.929 53 K CB -0.113 32.340 32.500 -0.079 0.000 0.713 53 K HN 0.668 nan 8.250 nan 0.000 0.439 54 Q N 0.597 120.362 119.800 -0.059 0.000 2.061 54 Q HA -0.186 4.127 4.340 -0.045 0.000 0.204 54 Q C 1.985 177.956 176.000 -0.049 0.000 0.984 54 Q CA 1.790 57.564 55.803 -0.048 0.000 0.846 54 Q CB -0.496 28.216 28.738 -0.043 0.000 0.902 54 Q HN 0.386 nan 8.270 nan 0.000 0.421 55 D N -0.164 120.204 120.400 -0.052 0.000 2.178 55 D HA -0.036 4.577 4.640 -0.045 0.000 0.202 55 D C 2.220 178.490 176.300 -0.049 0.000 0.974 55 D CA 0.531 54.502 54.000 -0.047 0.000 0.841 55 D CB 0.007 40.778 40.800 -0.048 0.000 0.953 55 D HN 0.240 nan 8.370 nan 0.000 0.478 56 L N -0.305 120.885 121.223 -0.054 0.000 2.179 56 L HA 0.021 4.333 4.340 -0.045 0.000 0.208 56 L C 2.811 179.639 176.870 -0.071 0.000 1.096 56 L CA 0.452 55.258 54.840 -0.057 0.000 0.779 56 L CB -0.341 41.688 42.059 -0.051 0.000 0.922 56 L HN 0.213 nan 8.230 nan 0.000 0.443 57 L N 0.328 121.511 121.223 -0.067 0.000 2.141 57 L HA -0.121 4.192 4.340 -0.045 0.000 0.209 57 L C 2.863 179.689 176.870 -0.074 0.000 1.094 57 L CA 2.156 56.950 54.840 -0.077 0.000 0.763 57 L CB -0.865 41.160 42.059 -0.056 0.000 0.908 57 L HN 0.587 nan 8.230 nan 0.000 0.437 58 E N -0.952 119.213 120.200 -0.058 0.000 2.216 58 E HA -0.172 4.151 4.350 -0.045 0.000 0.192 58 E C 2.249 178.817 176.600 -0.054 0.000 0.988 58 E CA 1.017 57.387 56.400 -0.050 0.000 0.834 58 E CB -0.623 29.053 29.700 -0.039 0.000 0.772 58 E HN 0.709 nan 8.360 nan 0.000 0.479 59 R N -0.762 119.703 120.500 -0.058 0.000 2.073 59 R HA -0.047 4.266 4.340 -0.045 0.000 0.234 59 R C 2.784 179.040 176.300 -0.073 0.000 1.134 59 R CA 1.726 57.792 56.100 -0.057 0.000 0.952 59 R CB -0.782 29.486 30.300 -0.053 0.000 0.850 59 R HN 0.500 nan 8.270 nan 0.000 0.433 60 L N -0.234 120.928 121.223 -0.102 0.000 2.291 60 L HA -0.030 4.282 4.340 -0.045 0.000 0.214 60 L C 2.471 179.271 176.870 -0.116 0.000 1.120 60 L CA 1.737 56.494 54.840 -0.138 0.000 0.799 60 L CB -1.126 40.794 42.059 -0.232 0.000 0.925 60 L HN 0.086 nan 8.230 nan 0.000 0.446 61 R N -0.224 120.221 120.500 -0.092 0.000 2.090 61 R HA 0.028 4.341 4.340 -0.045 0.000 0.228 61 R C 2.954 179.224 176.300 -0.049 0.000 1.110 61 R CA 1.594 57.654 56.100 -0.066 0.000 0.973 61 R CB -0.895 29.372 30.300 -0.054 0.000 0.869 61 R HN 0.899 nan 8.270 nan 0.000 0.440 62 K N 0.390 120.762 120.400 -0.047 0.000 2.228 62 K HA 0.266 4.559 4.320 -0.045 0.000 0.202 62 K C 2.250 178.829 176.600 -0.035 0.000 1.051 62 K CA 1.405 57.670 56.287 -0.035 0.000 0.960 62 K CB -1.214 31.267 32.500 -0.031 0.000 0.743 62 K HN 0.430 nan 8.250 nan 0.000 0.458 63 L N -0.272 120.923 121.223 -0.047 0.000 2.610 63 L HA 0.504 4.816 4.340 -0.045 0.000 0.232 63 L C 1.823 178.668 176.870 -0.041 0.000 1.149 63 L CA 2.455 57.268 54.840 -0.045 0.000 0.872 63 L CB -1.954 40.068 42.059 -0.062 0.000 0.992 63 L HN 1.195 nan 8.230 nan 0.000 0.447 64 E N -2.924 117.252 120.200 -0.041 0.000 2.791 64 E HA -0.040 4.283 4.350 -0.045 0.000 0.271 64 E C 0.581 177.164 176.600 -0.028 0.000 1.044 64 E CA 1.332 57.714 56.400 -0.029 0.000 0.814 64 E CB -3.011 26.680 29.700 -0.016 0.000 1.400 64 E HN 2.460 nan 8.360 nan 0.000 0.423 65 F N -0.781 119.138 119.950 -0.051 0.000 2.368 65 F HA 0.645 5.144 4.527 -0.045 0.000 0.315 65 F C 0.856 176.626 175.800 -0.050 0.000 1.145 65 F CA -0.077 57.894 58.000 -0.049 0.000 1.095 65 F CB 1.068 40.011 39.000 -0.095 0.000 1.286 65 F HN 0.368 nan 8.300 nan 0.000 0.530 66 D N 0.141 120.528 120.400 -0.021 0.000 2.477 66 D HA 0.566 5.179 4.640 -0.045 0.000 0.239 66 D C -0.607 175.694 176.300 0.002 0.000 1.102 66 D CA 0.753 54.749 54.000 -0.006 0.000 0.901 66 D CB 0.258 41.072 40.800 0.024 0.000 1.026 66 D HN 1.401 nan 8.370 nan 0.000 0.515 67 I N 1.326 121.864 120.570 -0.053 0.000 2.534 67 I HA 0.740 4.883 4.170 -0.045 0.000 0.288 67 I C 0.541 176.644 176.117 -0.023 0.000 1.077 67 I CA -1.082 60.186 61.300 -0.053 0.000 1.051 67 I CB 1.457 39.245 38.000 -0.354 0.000 1.234 67 I HN 0.494 nan 8.210 nan 0.000 0.425 68 S N 3.013 118.739 115.700 0.045 0.000 2.645 68 S HA 0.638 5.081 4.470 -0.045 0.000 0.266 68 S C 1.313 175.939 174.600 0.044 0.000 1.258 68 S CA 0.741 58.963 58.200 0.038 0.000 0.990 68 S CB 1.123 64.354 63.200 0.051 0.000 0.967 68 S HN 1.970 nan 8.310 nan 0.000 0.556 69 E N 0.453 120.671 120.200 0.029 0.000 2.051 69 E HA -0.077 4.246 4.350 -0.045 0.000 0.192 69 E C 1.985 178.620 176.600 0.057 0.000 0.991 69 E CA 2.117 58.534 56.400 0.029 0.000 0.799 69 E CB -2.206 27.502 29.700 0.013 0.000 0.748 69 E HN 0.995 nan 8.360 nan 0.000 0.449 70 D N 0.457 120.893 120.400 0.059 0.000 2.265 70 D HA -0.159 4.453 4.640 -0.045 0.000 0.208 70 D C 1.867 178.225 176.300 0.097 0.000 0.977 70 D CA 1.234 55.274 54.000 0.066 0.000 0.871 70 D CB -0.526 40.304 40.800 0.050 0.000 0.925 70 D HN 0.687 nan 8.370 nan 0.000 0.485 71 E N -1.228 119.056 120.200 0.139 0.000 2.481 71 E HA 0.223 4.546 4.350 -0.045 0.000 0.195 71 E C 0.282 177.056 176.600 0.291 0.000 1.047 71 E CA -0.329 56.195 56.400 0.206 0.000 0.867 71 E CB 0.472 30.361 29.700 0.314 0.000 0.858 71 E HN 0.576 nan 8.360 nan 0.000 0.513 72 I N 1.230 121.946 120.570 0.243 0.000 2.365 72 I HA 0.159 4.301 4.170 -0.045 0.000 0.291 72 I C -0.707 175.551 176.117 0.235 0.000 1.004 72 I CA -0.457 60.990 61.300 0.245 0.000 1.311 72 I CB 0.707 38.785 38.000 0.129 0.000 1.401 72 I HN -0.094 nan 8.210 nan 0.000 0.491 73 F N 6.713 126.704 119.950 0.068 0.000 2.612 73 F HA 0.418 4.919 4.527 -0.044 0.000 0.332 73 F C 0.027 175.861 175.800 0.056 0.000 1.167 73 F CA -0.335 57.663 58.000 -0.003 0.000 0.970 73 F CB 1.259 40.193 39.000 -0.110 0.000 1.234 73 F HN 0.475 nan 8.300 nan 0.000 0.453 74 T N 0.752 115.037 114.554 -0.448 0.000 2.949 74 T HA 0.261 4.584 4.350 -0.045 0.000 0.287 74 T C 1.072 175.550 174.700 -0.369 0.000 1.034 74 T CA -0.049 61.909 62.100 -0.236 0.000 1.018 74 T CB 1.535 70.332 68.868 -0.117 0.000 1.135 74 T HN 0.516 nan 8.240 nan 0.000 0.532 75 S N -0.343 115.359 115.700 0.004 0.000 2.392 75 S HA -0.118 4.325 4.470 -0.045 0.000 0.232 75 S C 1.786 176.372 174.600 -0.023 0.000 1.041 75 S CA 1.552 59.786 58.200 0.056 0.000 1.026 75 S CB -0.908 62.327 63.200 0.058 0.000 0.845 75 S HN 0.594 nan 8.310 nan 0.000 0.465 76 L N 0.609 121.783 121.223 -0.082 0.000 2.209 76 L HA -0.010 4.303 4.340 -0.045 0.000 0.207 76 L C 2.815 179.615 176.870 -0.116 0.000 1.094 76 L CA 1.479 56.280 54.840 -0.065 0.000 0.790 76 L CB -0.817 41.123 42.059 -0.197 0.000 0.932 76 L HN 0.488 nan 8.230 nan 0.000 0.447 77 T N -2.789 111.615 114.554 -0.250 0.000 2.995 77 T HA -0.020 4.303 4.350 -0.045 0.000 0.269 77 T C 1.906 176.516 174.700 -0.149 0.000 1.091 77 T CA 0.767 62.739 62.100 -0.214 0.000 1.128 77 T CB -0.172 68.559 68.868 -0.229 0.000 0.891 77 T HN 0.269 nan 8.240 nan 0.000 0.492 78 A N 1.989 124.633 122.820 -0.294 0.000 1.898 78 A HA 0.349 4.642 4.320 -0.045 0.000 0.216 78 A C 2.832 180.473 177.584 0.094 0.000 1.181 78 A CA 1.695 53.713 52.037 -0.031 0.000 0.620 78 A CB -1.438 17.565 19.000 0.006 0.000 0.819 78 A HN 0.684 nan 8.150 nan 0.000 0.442 79 A N -0.231 122.663 122.820 0.122 0.000 1.873 79 A HA -0.238 4.054 4.320 -0.045 0.000 0.218 79 A C 2.290 180.000 177.584 0.210 0.000 1.193 79 A CA 1.929 54.075 52.037 0.181 0.000 0.629 79 A CB -0.636 18.541 19.000 0.294 0.000 0.826 79 A HN 0.529 nan 8.150 nan 0.000 0.447 80 R N -0.494 120.222 120.500 0.359 0.000 2.097 80 R HA -0.171 4.141 4.340 -0.045 0.000 0.236 80 R C 2.617 179.009 176.300 0.153 0.000 1.135 80 R CA 1.989 58.276 56.100 0.312 0.000 0.934 80 R CB -0.565 29.886 30.300 0.251 0.000 0.846 80 R HN 0.555 nan 8.270 nan 0.000 0.431 81 S N 0.475 116.252 115.700 0.128 0.000 2.372 81 S HA -0.204 4.238 4.470 -0.045 0.000 0.227 81 S C 1.950 176.600 174.600 0.084 0.000 1.044 81 S CA 1.681 59.946 58.200 0.108 0.000 1.050 81 S CB -0.348 62.941 63.200 0.148 0.000 0.901 81 S HN 0.364 nan 8.310 nan 0.000 0.447 82 L N 1.293 122.566 121.223 0.084 0.000 2.056 82 L HA 0.111 4.424 4.340 -0.045 0.000 0.207 82 L C 2.208 179.098 176.870 0.032 0.000 1.078 82 L CA 1.569 56.443 54.840 0.056 0.000 0.749 82 L CB -0.591 41.502 42.059 0.056 0.000 0.901 82 L HN 0.408 nan 8.230 nan 0.000 0.433 83 L N -0.796 120.443 121.223 0.026 0.000 2.017 83 L HA -0.232 4.081 4.340 -0.045 0.000 0.208 83 L C 2.514 179.390 176.870 0.011 0.000 1.073 83 L CA 1.672 56.510 54.840 -0.003 0.000 0.745 83 L CB -0.708 41.331 42.059 -0.033 0.000 0.894 83 L HN 0.322 nan 8.230 nan 0.000 0.432 84 E N -0.120 120.099 120.200 0.032 0.000 2.077 84 E HA -0.258 4.065 4.350 -0.045 0.000 0.193 84 E C 2.241 178.855 176.600 0.023 0.000 0.989 84 E CA 1.119 57.537 56.400 0.030 0.000 0.800 84 E CB -0.092 29.634 29.700 0.043 0.000 0.746 84 E HN 0.332 nan 8.360 nan 0.000 0.452 85 R N 0.566 121.082 120.500 0.027 0.000 2.299 85 R HA -0.028 4.285 4.340 -0.045 0.000 0.197 85 R C 1.979 178.287 176.300 0.014 0.000 0.971 85 R CA 1.217 57.330 56.100 0.021 0.000 1.030 85 R CB 0.173 30.489 30.300 0.028 0.000 0.932 85 R HN -0.011 nan 8.270 nan 0.000 0.477 86 K N -0.269 120.137 120.400 0.010 0.000 2.354 86 K HA 0.174 4.467 4.320 -0.045 0.000 0.194 86 K C 1.014 177.612 176.600 -0.003 0.000 1.045 86 K CA 0.919 57.207 56.287 0.002 0.000 1.026 86 K CB -0.308 32.191 32.500 -0.001 0.000 0.866 86 K HN 0.418 nan 8.250 nan 0.000 0.530 87 Q N -0.896 118.902 119.800 -0.002 0.000 2.468 87 Q HA -0.056 4.257 4.340 -0.045 0.000 0.289 87 Q C 0.474 176.465 176.000 -0.015 0.000 1.299 87 Q CA 1.167 56.966 55.803 -0.006 0.000 0.838 87 Q CB -3.211 25.525 28.738 -0.003 0.000 1.195 87 Q HN 1.862 nan 8.270 nan 0.000 0.456 88 V N -3.216 116.685 119.914 -0.022 0.000 2.834 88 V HA 0.873 4.966 4.120 -0.045 0.000 0.313 88 V C 0.315 176.383 176.094 -0.044 0.000 1.060 88 V CA -1.204 61.076 62.300 -0.033 0.000 0.989 88 V CB 2.160 33.960 31.823 -0.038 0.000 1.041 88 V HN 0.565 nan 8.190 nan 0.000 0.459 89 R N 2.988 123.459 120.500 -0.049 0.000 2.233 89 R HA 0.421 4.734 4.340 -0.045 0.000 0.334 89 R C -2.640 173.611 176.300 -0.081 0.000 1.037 89 R CA -1.695 54.370 56.100 -0.058 0.000 0.920 89 R CB 1.062 31.335 30.300 -0.045 0.000 1.137 89 R HN 0.612 nan 8.270 nan 0.000 0.492 90 P HA -0.038 nan 4.420 nan 0.000 0.271 90 P C -0.594 176.620 177.300 -0.143 0.000 1.216 90 P CA -0.059 62.948 63.100 -0.156 0.000 0.771 90 P CB 0.922 32.468 31.700 -0.258 0.000 0.864 91 M N 4.899 124.419 119.600 -0.133 0.000 2.094 91 M HA 0.221 4.674 4.480 -0.045 0.000 0.348 91 M C -0.860 175.341 176.300 -0.166 0.000 1.267 91 M CA -0.608 54.613 55.300 -0.133 0.000 1.125 91 M CB -0.237 32.300 32.600 -0.105 0.000 1.527 91 M HN 0.223 nan 8.290 nan 0.000 0.447 92 L N 7.290 128.398 121.223 -0.192 0.000 2.302 92 L HA 0.277 4.590 4.340 -0.045 0.000 0.285 92 L C -0.457 176.279 176.870 -0.222 0.000 1.090 92 L CA -0.224 54.495 54.840 -0.203 0.000 0.866 92 L CB 0.104 42.057 42.059 -0.176 0.000 1.244 92 L HN 0.694 nan 8.230 nan 0.000 0.435 93 L N 4.909 126.033 121.223 -0.165 0.000 2.422 93 L HA 0.396 4.708 4.340 -0.045 0.000 0.256 93 L C -0.418 176.416 176.870 -0.060 0.000 1.202 93 L CA -0.183 54.568 54.840 -0.149 0.000 1.119 93 L CB 0.137 42.207 42.059 0.019 0.000 1.383 93 L HN 0.305 nan 8.230 nan 0.000 0.411 94 V N 0.550 120.444 119.914 -0.034 0.000 2.932 94 V HA 0.218 4.311 4.120 -0.045 0.000 0.307 94 V C -0.252 175.869 176.094 0.046 0.000 1.147 94 V CA -0.809 61.504 62.300 0.021 0.000 0.951 94 V CB 3.195 35.075 31.823 0.094 0.000 1.031 94 V HN 0.498 nan 8.190 nan 0.000 0.426 95 D N 2.404 122.799 120.400 -0.007 0.000 2.423 95 D HA -0.027 4.586 4.640 -0.045 0.000 0.238 95 D C 0.501 176.810 176.300 0.014 0.000 1.142 95 D CA 0.058 54.041 54.000 -0.029 0.000 0.884 95 D CB 1.445 42.206 40.800 -0.065 0.000 1.199 95 D HN 0.606 nan 8.370 nan 0.000 0.438 96 D N 2.313 122.715 120.400 0.002 0.000 2.133 96 D HA -0.154 4.459 4.640 -0.045 0.000 0.195 96 D C 1.892 178.190 176.300 -0.003 0.000 0.997 96 D CA 1.049 55.056 54.000 0.012 0.000 0.840 96 D CB 0.100 40.897 40.800 -0.005 0.000 0.947 96 D HN 0.423 nan 8.370 nan 0.000 0.452 97 R N 0.024 120.512 120.500 -0.021 0.000 2.241 97 R HA 0.019 4.331 4.340 -0.045 0.000 0.224 97 R C 1.920 178.192 176.300 -0.047 0.000 1.101 97 R CA 0.916 56.996 56.100 -0.033 0.000 0.995 97 R CB -0.024 30.253 30.300 -0.039 0.000 0.870 97 R HN 0.094 nan 8.270 nan 0.000 0.463 98 A N 0.720 123.517 122.820 -0.037 0.000 2.081 98 A HA 0.047 4.340 4.320 -0.045 0.000 0.214 98 A C 2.011 179.532 177.584 -0.105 0.000 1.158 98 A CA 0.267 52.260 52.037 -0.073 0.000 0.724 98 A CB -0.108 18.882 19.000 -0.017 0.000 0.826 98 A HN 0.140 nan 8.150 nan 0.000 0.463 99 L N -0.390 120.834 121.223 0.001 0.000 2.265 99 L HA -0.105 4.208 4.340 -0.045 0.000 0.215 99 L C -0.730 176.134 176.870 -0.009 0.000 1.117 99 L CA 0.910 55.792 54.840 0.071 0.000 0.782 99 L CB -1.274 40.837 42.059 0.087 0.000 0.914 99 L HN 0.235 nan 8.230 nan 0.000 0.441 100 P HA -0.123 nan 4.420 nan 0.000 0.220 100 P C 0.817 178.025 177.300 -0.154 0.000 1.148 100 P CA 1.111 64.163 63.100 -0.079 0.000 0.803 100 P CB 0.036 31.693 31.700 -0.072 0.000 0.782 101 D N -1.819 118.389 120.400 -0.320 0.000 2.310 101 D HA -0.072 4.541 4.640 -0.045 0.000 0.212 101 D C 0.262 176.216 176.300 -0.577 0.000 0.965 101 D CA 0.941 54.638 54.000 -0.505 0.000 0.879 101 D CB -0.356 40.014 40.800 -0.716 0.000 0.921 101 D HN 0.236 nan 8.370 nan 0.000 0.510 102 F N -0.513 119.424 119.950 -0.021 0.000 2.881 102 F HA 0.324 4.823 4.527 -0.047 0.000 0.343 102 F C 0.989 176.780 175.800 -0.015 0.000 1.233 102 F CA -0.794 57.195 58.000 -0.018 0.000 1.262 102 F CB -0.772 38.215 39.000 -0.022 0.000 0.980 102 F HN -0.346 nan 8.300 nan 0.000 0.506 103 K N 0.340 120.788 120.400 0.080 0.000 2.451 103 K HA 0.450 4.743 4.320 -0.045 0.000 0.280 103 K C 1.293 177.928 176.600 0.057 0.000 1.020 103 K CA 0.240 56.559 56.287 0.053 0.000 1.008 103 K CB -0.654 31.854 32.500 0.014 0.000 0.917 103 K HN 1.029 nan 8.250 nan 0.000 0.478 104 G N 1.217 110.045 108.800 0.047 0.000 2.323 104 G HA2 -0.159 3.773 3.960 -0.045 0.000 0.292 104 G HA3 -0.159 3.773 3.960 -0.045 0.000 0.292 104 G C 0.036 174.961 174.900 0.041 0.000 1.040 104 G CA 0.259 45.381 45.100 0.036 0.000 0.942 104 G HN 0.771 nan 8.290 nan 0.000 0.506 105 I N 1.065 121.668 120.570 0.054 0.000 2.337 105 I HA 0.141 4.284 4.170 -0.045 0.000 0.285 105 I C 0.998 177.120 176.117 0.009 0.000 1.041 105 I CA -0.701 60.623 61.300 0.040 0.000 1.199 105 I CB 0.616 38.654 38.000 0.063 0.000 1.370 105 I HN 0.363 nan 8.210 nan 0.000 0.470 106 Q N 4.119 123.920 119.800 0.001 0.000 3.042 106 Q HA -0.102 4.211 4.340 -0.045 0.000 0.358 106 Q C 0.888 176.873 176.000 -0.025 0.000 1.064 106 Q CA 0.448 56.245 55.803 -0.009 0.000 1.188 106 Q CB -0.290 28.442 28.738 -0.010 0.000 0.967 106 Q HN 0.731 nan 8.270 nan 0.000 0.414 107 T N -2.843 111.696 114.554 -0.026 0.000 3.054 107 T HA 0.090 4.413 4.350 -0.045 0.000 0.255 107 T C 0.622 175.300 174.700 -0.037 0.000 1.035 107 T CA -0.068 62.007 62.100 -0.042 0.000 0.941 107 T CB 0.320 69.161 68.868 -0.045 0.000 1.026 107 T HN 0.496 nan 8.240 nan 0.000 0.533 108 S N 1.820 117.504 115.700 -0.026 0.000 2.576 108 S HA 0.249 4.692 4.470 -0.045 0.000 0.276 108 S C -0.170 174.414 174.600 -0.027 0.000 1.339 108 S CA -0.625 57.562 58.200 -0.023 0.000 1.039 108 S CB 0.095 63.285 63.200 -0.016 0.000 0.902 108 S HN 0.401 nan 8.310 nan 0.000 0.516 109 D N 1.631 122.015 120.400 -0.026 0.000 2.904 109 D HA -0.086 4.526 4.640 -0.045 0.000 0.231 109 D C -2.398 173.881 176.300 -0.036 0.000 1.185 109 D CA 0.455 54.438 54.000 -0.028 0.000 0.783 109 D CB -0.982 39.804 40.800 -0.024 0.000 0.961 109 D HN 0.509 nan 8.370 nan 0.000 0.409 110 P HA 0.029 nan 4.420 nan 0.000 0.271 110 P C 0.419 177.688 177.300 -0.052 0.000 1.220 110 P CA 0.036 63.104 63.100 -0.053 0.000 0.768 110 P CB 0.499 32.161 31.700 -0.063 0.000 0.848 111 N N 1.502 120.170 118.700 -0.052 0.000 2.291 111 N HA 0.426 5.139 4.740 -0.045 0.000 0.244 111 N C -0.602 174.876 175.510 -0.053 0.000 1.216 111 N CA -0.673 52.347 53.050 -0.050 0.000 0.879 111 N CB 0.687 39.148 38.487 -0.042 0.000 1.167 111 N HN 0.383 nan 8.380 nan 0.000 0.515 112 A N -0.736 122.047 122.820 -0.062 0.000 2.602 112 A HA 0.755 5.048 4.320 -0.045 0.000 0.290 112 A C -1.781 175.759 177.584 -0.073 0.000 1.114 112 A CA -0.654 51.345 52.037 -0.064 0.000 0.683 112 A CB 1.501 20.459 19.000 -0.068 0.000 1.281 112 A HN 0.035 nan 8.150 nan 0.000 0.416 113 V N 1.120 120.994 119.914 -0.067 0.000 2.447 113 V HA 0.445 4.537 4.120 -0.045 0.000 0.292 113 V C -0.641 175.411 176.094 -0.070 0.000 1.021 113 V CA -0.495 61.765 62.300 -0.066 0.000 0.850 113 V CB 1.382 33.183 31.823 -0.038 0.000 1.005 113 V HN 0.730 nan 8.190 nan 0.000 0.426 114 V N 6.026 125.875 119.914 -0.108 0.000 2.481 114 V HA 0.529 4.622 4.120 -0.045 0.000 0.286 114 V C 0.069 176.132 176.094 -0.053 0.000 1.042 114 V CA -0.308 61.924 62.300 -0.115 0.000 0.928 114 V CB 1.695 33.367 31.823 -0.252 0.000 0.986 114 V HN 0.805 nan 8.190 nan 0.000 0.462 115 M N 3.669 123.268 119.600 -0.000 0.000 2.142 115 M HA 0.545 4.997 4.480 -0.045 0.000 0.299 115 M C 0.306 176.650 176.300 0.074 0.000 0.960 115 M CA -0.174 55.170 55.300 0.073 0.000 0.920 115 M CB 1.857 34.517 32.600 0.100 0.000 1.541 115 M HN 0.867 nan 8.290 nan 0.000 0.429 116 G N 2.143 110.995 108.800 0.087 0.000 3.008 116 G HA2 0.627 4.560 3.960 -0.045 0.000 0.181 116 G HA3 0.627 4.560 3.960 -0.045 0.000 0.181 116 G C -1.537 173.409 174.900 0.076 0.000 1.309 116 G CA -0.536 44.580 45.100 0.026 0.000 1.009 116 G HN 0.530 nan 8.290 nan 0.000 0.584 117 L N 0.857 122.049 121.223 -0.053 0.000 2.287 117 L HA 0.742 5.055 4.340 -0.045 0.000 0.280 117 L C 0.112 176.767 176.870 -0.358 0.000 1.055 117 L CA -0.589 54.198 54.840 -0.089 0.000 0.863 117 L CB 0.621 42.632 42.059 -0.079 0.000 1.245 117 L HN 0.542 nan 8.230 nan 0.000 0.432 118 A N 6.056 128.324 122.820 -0.920 0.000 2.815 118 A HA 0.628 4.921 4.320 -0.045 0.000 0.318 118 A C -2.231 174.713 177.584 -1.066 0.000 1.186 118 A CA -0.881 50.695 52.037 -0.769 0.000 0.754 118 A CB 0.566 19.313 19.000 -0.421 0.000 1.151 118 A HN 0.606 nan 8.150 nan 0.000 0.452 119 P HA -0.145 nan 4.420 nan 0.000 0.226 119 P C 1.251 178.420 177.300 -0.218 0.000 1.153 119 P CA 1.032 63.922 63.100 -0.349 0.000 0.777 119 P CB 0.373 32.005 31.700 -0.113 0.000 0.794 120 E N -0.587 119.426 120.200 -0.312 0.000 2.268 120 E HA -0.200 4.123 4.350 -0.045 0.000 0.195 120 E C 0.770 177.294 176.600 -0.126 0.000 0.995 120 E CA 1.022 57.249 56.400 -0.289 0.000 0.836 120 E CB -0.205 29.212 29.700 -0.472 0.000 0.763 120 E HN 0.423 nan 8.360 nan 0.000 0.491 121 H N -1.847 117.189 119.070 -0.057 0.000 2.652 121 H HA 0.197 4.729 4.556 -0.041 0.000 0.274 121 H C -0.170 175.096 175.328 -0.104 0.000 1.021 121 H CA -0.351 55.648 56.048 -0.083 0.000 1.187 121 H CB 0.445 30.104 29.762 -0.171 0.000 1.505 121 H HN 0.061 nan 8.280 nan 0.000 0.530 122 F N 2.553 122.432 119.950 -0.118 0.000 2.640 122 F HA 0.178 4.676 4.527 -0.049 0.000 0.331 122 F C 0.057 175.819 175.800 -0.063 0.000 1.200 122 F CA -0.872 56.934 58.000 -0.325 0.000 1.278 122 F CB -0.381 38.098 39.000 -0.868 0.000 1.571 122 F HN 0.355 nan 8.300 nan 0.000 0.576 123 H N -3.804 115.378 119.070 0.186 0.000 2.865 123 H HA 0.217 4.779 4.556 0.010 0.000 0.372 123 H C 0.460 175.905 175.328 0.196 0.000 1.173 123 H CA -1.120 55.039 56.048 0.185 0.000 1.147 123 H CB 0.677 30.523 29.762 0.140 0.000 1.805 123 H HN 0.088 nan 8.280 nan 0.000 0.553 124 Y N 1.285 121.695 120.300 0.183 0.000 1.997 124 Y HA -0.397 4.121 4.550 -0.054 0.000 0.265 124 Y C 3.009 178.957 175.900 0.079 0.000 1.193 124 Y CA 3.936 62.102 58.100 0.110 0.000 1.106 124 Y CB -0.952 37.573 38.460 0.108 0.000 0.940 124 Y HN 0.885 nan 8.280 nan 0.000 0.494 125 Q N 0.184 120.136 119.800 0.254 0.000 2.096 125 Q HA -0.179 4.134 4.340 -0.045 0.000 0.204 125 Q C 2.331 178.325 176.000 -0.011 0.000 0.982 125 Q CA 2.416 58.308 55.803 0.149 0.000 0.850 125 Q CB -1.244 27.654 28.738 0.266 0.000 0.901 125 Q HN 0.783 nan 8.270 nan 0.000 0.422 126 I N -0.346 120.148 120.570 -0.127 0.000 2.406 126 I HA -0.122 4.020 4.170 -0.045 0.000 0.249 126 I C 2.416 178.450 176.117 -0.138 0.000 1.122 126 I CA 0.655 61.857 61.300 -0.165 0.000 1.431 126 I CB 0.006 37.832 38.000 -0.290 0.000 1.087 126 I HN 0.316 nan 8.210 nan 0.000 0.424 127 L N 0.519 121.642 121.223 -0.167 0.000 2.083 127 L HA -0.230 4.083 4.340 -0.045 0.000 0.209 127 L C 2.246 179.059 176.870 -0.095 0.000 1.083 127 L CA 1.436 56.216 54.840 -0.100 0.000 0.752 127 L CB -0.683 41.326 42.059 -0.083 0.000 0.899 127 L HN 0.332 nan 8.230 nan 0.000 0.433 128 N N -0.146 118.429 118.700 -0.210 0.000 2.216 128 N HA -0.182 4.531 4.740 -0.045 0.000 0.183 128 N C 1.894 177.431 175.510 0.045 0.000 1.017 128 N CA 1.147 54.119 53.050 -0.131 0.000 0.861 128 N CB 0.088 38.353 38.487 -0.369 0.000 0.986 128 N HN 0.265 nan 8.380 nan 0.000 0.428 129 Q N -0.442 119.349 119.800 -0.015 0.000 2.084 129 Q HA -0.004 4.309 4.340 -0.045 0.000 0.202 129 Q C 2.069 178.064 176.000 -0.008 0.000 0.978 129 Q CA 1.625 57.425 55.803 -0.005 0.000 0.844 129 Q CB -0.207 28.524 28.738 -0.013 0.000 0.898 129 Q HN 0.502 nan 8.270 nan 0.000 0.426 130 A N 0.502 123.321 122.820 -0.003 0.000 1.902 130 A HA -0.215 4.078 4.320 -0.045 0.000 0.217 130 A C 1.870 179.478 177.584 0.041 0.000 1.181 130 A CA 1.307 53.346 52.037 0.004 0.000 0.623 130 A CB -0.854 18.151 19.000 0.008 0.000 0.818 130 A HN 0.506 nan 8.150 nan 0.000 0.443 131 F N 0.783 120.689 119.950 -0.074 0.000 2.095 131 F HA -0.178 4.320 4.527 -0.047 0.000 0.298 131 F C 2.252 178.021 175.800 -0.052 0.000 1.104 131 F CA 1.992 59.954 58.000 -0.063 0.000 1.232 131 F CB -0.336 38.616 39.000 -0.080 0.000 0.987 131 F HN 0.112 nan 8.300 nan 0.000 0.475 132 R N 0.050 120.389 120.500 -0.267 0.000 2.237 132 R HA -0.059 4.254 4.340 -0.045 0.000 0.219 132 R C 2.109 178.250 176.300 -0.266 0.000 1.080 132 R CA 1.146 57.023 56.100 -0.373 0.000 0.995 132 R CB -0.311 29.905 30.300 -0.140 0.000 0.875 132 R HN 0.406 nan 8.270 nan 0.000 0.462 133 L N -0.121 120.995 121.223 -0.179 0.000 2.249 133 L HA -0.022 4.291 4.340 -0.045 0.000 0.207 133 L C 1.964 178.751 176.870 -0.137 0.000 1.090 133 L CA 0.516 55.278 54.840 -0.130 0.000 0.802 133 L CB -0.099 41.909 42.059 -0.085 0.000 0.947 133 L HN 0.137 nan 8.230 nan 0.000 0.453 134 L N -0.386 120.748 121.223 -0.149 0.000 2.275 134 L HA -0.173 4.140 4.340 -0.045 0.000 0.215 134 L C 2.218 178.992 176.870 -0.159 0.000 1.119 134 L CA 0.898 55.667 54.840 -0.118 0.000 0.790 134 L CB -0.382 41.643 42.059 -0.057 0.000 0.919 134 L HN 0.295 nan 8.230 nan 0.000 0.443 135 L N -0.826 120.234 121.223 -0.270 0.000 2.270 135 L HA -0.085 4.228 4.340 -0.045 0.000 0.210 135 L C 1.716 178.490 176.870 -0.161 0.000 1.104 135 L CA 0.498 55.188 54.840 -0.249 0.000 0.804 135 L CB -0.380 41.448 42.059 -0.384 0.000 0.937 135 L HN 0.143 nan 8.230 nan 0.000 0.450 136 D N 0.257 120.568 120.400 -0.148 0.000 2.348 136 D HA -0.012 4.601 4.640 -0.045 0.000 0.216 136 D C 1.713 177.967 176.300 -0.076 0.000 0.970 136 D CA 1.256 55.196 54.000 -0.100 0.000 0.889 136 D CB 0.344 41.090 40.800 -0.091 0.000 0.912 136 D HN 0.395 nan 8.370 nan 0.000 0.524 137 G N -0.539 108.214 108.800 -0.078 0.000 2.211 137 G HA2 -0.141 3.792 3.960 -0.045 0.000 0.201 137 G HA3 -0.141 3.792 3.960 -0.045 0.000 0.201 137 G C 0.537 175.408 174.900 -0.050 0.000 0.997 137 G CA 0.022 45.088 45.100 -0.056 0.000 0.652 137 G HN 0.561 nan 8.290 nan 0.000 0.500 138 A N 1.702 124.488 122.820 -0.058 0.000 2.565 138 A HA 0.536 4.829 4.320 -0.045 0.000 0.237 138 A C -1.272 176.287 177.584 -0.040 0.000 1.053 138 A CA 0.173 52.179 52.037 -0.050 0.000 0.755 138 A CB -0.030 18.935 19.000 -0.059 0.000 0.980 138 A HN 0.273 nan 8.150 nan 0.000 0.506 139 P HA 0.258 nan 4.420 nan 0.000 0.280 139 P C -0.735 176.552 177.300 -0.021 0.000 1.244 139 P CA -0.361 62.726 63.100 -0.022 0.000 0.784 139 P CB 0.847 32.536 31.700 -0.018 0.000 0.913 140 L N 4.700 125.917 121.223 -0.009 0.000 2.290 140 L HA 0.372 4.685 4.340 -0.045 0.000 0.284 140 L C -0.460 176.411 176.870 0.002 0.000 1.078 140 L CA -0.203 54.636 54.840 -0.002 0.000 0.815 140 L CB -0.042 42.024 42.059 0.012 0.000 1.162 140 L HN 0.227 nan 8.230 nan 0.000 0.435 141 I N 5.698 126.264 120.570 -0.006 0.000 2.382 141 I HA 0.501 4.643 4.170 -0.045 0.000 0.285 141 I C -0.044 176.079 176.117 0.010 0.000 1.007 141 I CA -0.254 61.047 61.300 0.002 0.000 1.142 141 I CB 1.574 39.564 38.000 -0.017 0.000 1.289 141 I HN 0.753 nan 8.210 nan 0.000 0.453 142 A N 6.722 129.558 122.820 0.027 0.000 2.289 142 A HA 0.503 4.796 4.320 -0.045 0.000 0.298 142 A C 1.305 178.913 177.584 0.039 0.000 1.208 142 A CA -0.484 51.569 52.037 0.027 0.000 0.845 142 A CB 0.348 19.365 19.000 0.029 0.000 1.125 142 A HN 0.669 nan 8.150 nan 0.000 0.517 143 I N 1.621 122.206 120.570 0.024 0.000 2.076 143 I HA -0.145 3.998 4.170 -0.045 0.000 0.237 143 I C 1.256 177.427 176.117 0.091 0.000 1.059 143 I CA 2.211 63.542 61.300 0.052 0.000 1.317 143 I CB -1.636 36.386 38.000 0.035 0.000 1.037 143 I HN 0.985 nan 8.210 nan 0.000 0.398 144 H N -1.569 117.520 119.070 0.032 0.000 2.928 144 H HA 0.489 5.019 4.556 -0.044 0.000 0.285 144 H C -0.429 174.914 175.328 0.025 0.000 1.438 144 H CA -0.911 55.142 56.048 0.008 0.000 1.176 144 H CB 1.084 30.824 29.762 -0.036 0.000 1.864 144 H HN -0.179 nan 8.280 nan 0.000 0.567 145 K N 0.113 120.650 120.400 0.228 0.000 2.646 145 K HA 0.504 4.797 4.320 -0.045 0.000 0.206 145 K C -0.398 176.295 176.600 0.156 0.000 1.069 145 K CA -0.101 56.260 56.287 0.123 0.000 1.067 145 K CB 1.179 33.721 32.500 0.071 0.000 0.807 145 K HN 0.664 nan 8.250 nan 0.000 0.482 146 A N 1.391 124.414 122.820 0.338 0.000 2.566 146 A HA -0.024 4.269 4.320 -0.045 0.000 0.245 146 A C 1.144 178.762 177.584 0.056 0.000 1.056 146 A CA 0.246 52.372 52.037 0.148 0.000 0.757 146 A CB 0.183 19.320 19.000 0.227 0.000 0.979 146 A HN 0.433 nan 8.150 nan 0.000 0.508 147 R N 0.973 121.417 120.500 -0.094 0.000 2.082 147 R HA -0.108 4.205 4.340 -0.045 0.000 0.234 147 R C 0.103 176.460 176.300 0.095 0.000 1.136 147 R CA 2.266 58.330 56.100 -0.060 0.000 0.935 147 R CB -0.299 29.904 30.300 -0.162 0.000 0.842 147 R HN 0.932 nan 8.270 nan 0.000 0.430 148 Y N -3.101 117.289 120.300 0.151 0.000 2.705 148 Y HA 0.538 5.060 4.550 -0.047 0.000 0.332 148 Y C -0.731 175.334 175.900 0.275 0.000 1.157 148 Y CA -2.190 56.022 58.100 0.187 0.000 1.091 148 Y CB 0.780 39.294 38.460 0.089 0.000 1.301 148 Y HN 0.082 nan 8.280 nan 0.000 0.488 149 Y N -2.004 118.505 120.300 0.348 0.000 2.625 149 Y HA 0.852 5.373 4.550 -0.048 0.000 0.338 149 Y C -1.182 174.840 175.900 0.203 0.000 1.123 149 Y CA -1.678 56.566 58.100 0.240 0.000 1.046 149 Y CB 1.060 39.615 38.460 0.158 0.000 1.299 149 Y HN 0.908 nan 8.280 nan 0.000 0.464 150 K N 3.147 123.598 120.400 0.085 0.000 2.292 150 K HA 0.619 4.912 4.320 -0.045 0.000 0.270 150 K C -0.810 175.734 176.600 -0.093 0.000 1.062 150 K CA -0.911 55.356 56.287 -0.035 0.000 0.916 150 K CB 0.219 32.756 32.500 0.062 0.000 1.166 150 K HN 0.806 nan 8.250 nan 0.000 0.458 151 R N 1.053 121.420 120.500 -0.221 0.000 2.607 151 R HA 0.516 4.829 4.340 -0.045 0.000 0.261 151 R C 1.719 177.984 176.300 -0.058 0.000 1.051 151 R CA -0.245 55.783 56.100 -0.120 0.000 1.110 151 R CB 0.713 30.910 30.300 -0.171 0.000 1.158 151 R HN 0.567 nan 8.270 nan 0.000 0.543 152 K N 1.085 121.472 120.400 -0.021 0.000 2.281 152 K HA -0.142 4.151 4.320 -0.045 0.000 0.203 152 K C 1.012 177.597 176.600 -0.025 0.000 1.046 152 K CA 2.174 58.454 56.287 -0.013 0.000 0.938 152 K CB -0.805 31.695 32.500 0.000 0.000 0.737 152 K HN 0.809 nan 8.250 nan 0.000 0.458 153 D N -2.296 118.082 120.400 -0.038 0.000 2.424 153 D HA 0.342 4.955 4.640 -0.045 0.000 0.220 153 D C 0.716 176.982 176.300 -0.056 0.000 1.150 153 D CA 0.469 54.446 54.000 -0.039 0.000 0.831 153 D CB -0.289 40.492 40.800 -0.031 0.000 0.981 153 D HN 0.662 nan 8.370 nan 0.000 0.500 154 G N -0.147 108.609 108.800 -0.073 0.000 2.373 154 G HA2 -0.037 3.896 3.960 -0.045 0.000 0.634 154 G HA3 -0.037 3.896 3.960 -0.045 0.000 0.634 154 G C -1.240 173.578 174.900 -0.138 0.000 1.267 154 G CA -0.709 44.336 45.100 -0.092 0.000 1.008 154 G HN 0.204 nan 8.290 nan 0.000 0.497 155 L N 0.526 121.658 121.223 -0.151 0.000 2.371 155 L HA 0.649 4.962 4.340 -0.045 0.000 0.272 155 L C 0.889 177.667 176.870 -0.154 0.000 1.124 155 L CA -0.065 54.666 54.840 -0.182 0.000 0.816 155 L CB 1.285 43.185 42.059 -0.265 0.000 1.129 155 L HN 1.271 nan 8.230 nan 0.000 0.448 156 A N 3.448 126.162 122.820 -0.175 0.000 2.449 156 A HA 0.607 4.900 4.320 -0.045 0.000 0.302 156 A C -0.613 177.074 177.584 0.172 0.000 1.048 156 A CA -0.726 51.272 52.037 -0.065 0.000 0.708 156 A CB 1.109 19.995 19.000 -0.190 0.000 1.274 156 A HN 0.625 nan 8.150 nan 0.000 0.410 157 L N 1.993 123.370 121.223 0.258 0.000 2.693 157 L HA 0.105 4.418 4.340 -0.045 0.000 0.292 157 L C 1.362 178.538 176.870 0.509 0.000 1.243 157 L CA 0.604 55.663 54.840 0.364 0.000 0.903 157 L CB -0.025 42.286 42.059 0.420 0.000 1.160 157 L HN 0.928 nan 8.230 nan 0.000 0.496 158 G N 3.141 112.205 108.800 0.440 0.000 2.531 158 G HA2 0.394 4.326 3.960 -0.045 0.000 0.281 158 G HA3 0.394 4.326 3.960 -0.045 0.000 0.281 158 G C -1.790 173.350 174.900 0.401 0.000 1.382 158 G CA -0.593 44.749 45.100 0.402 0.000 1.045 158 G HN 0.511 nan 8.290 nan 0.000 0.533 159 P HA -0.017 nan 4.420 nan 0.000 0.220 159 P C 1.939 179.333 177.300 0.156 0.000 1.152 159 P CA 1.377 64.639 63.100 0.271 0.000 0.812 159 P CB -0.095 31.631 31.700 0.045 0.000 0.792 160 G N 1.549 110.403 108.800 0.090 0.000 2.469 160 G HA2 -0.215 3.718 3.960 -0.045 0.000 0.219 160 G HA3 -0.215 3.718 3.960 -0.045 0.000 0.219 160 G C -0.720 174.149 174.900 -0.051 0.000 1.150 160 G CA 1.054 46.169 45.100 0.025 0.000 0.763 160 G HN 0.276 nan 8.290 nan 0.000 0.561 161 P HA -0.072 nan 4.420 nan 0.000 0.215 161 P C 1.313 178.303 177.300 -0.518 0.000 1.153 161 P CA 0.943 63.827 63.100 -0.360 0.000 0.853 161 P CB -0.147 31.239 31.700 -0.523 0.000 0.788 162 F N -1.715 118.074 119.950 -0.268 0.000 2.234 162 F HA -0.075 4.427 4.527 -0.042 0.000 0.296 162 F C 2.328 177.967 175.800 -0.268 0.000 1.089 162 F CA 0.644 58.400 58.000 -0.407 0.000 1.343 162 F CB -1.543 36.859 39.000 -0.997 0.000 1.040 162 F HN -0.304 nan 8.300 nan 0.000 0.498 163 V N -0.047 119.846 119.914 -0.034 0.000 2.287 163 V HA -0.312 3.780 4.120 -0.045 0.000 0.248 163 V C 2.277 178.363 176.094 -0.013 0.000 1.053 163 V CA 2.573 64.867 62.300 -0.010 0.000 1.027 163 V CB -1.111 30.716 31.823 0.008 0.000 0.646 163 V HN 0.391 nan 8.190 nan 0.000 0.447 164 T N 0.204 114.734 114.554 -0.040 0.000 2.833 164 T HA -0.120 4.203 4.350 -0.045 0.000 0.269 164 T C 2.039 176.735 174.700 -0.006 0.000 1.054 164 T CA 1.356 63.443 62.100 -0.021 0.000 1.135 164 T CB -0.420 68.416 68.868 -0.053 0.000 0.869 164 T HN 0.573 nan 8.240 nan 0.000 0.466 165 A N 1.633 124.412 122.820 -0.069 0.000 1.883 165 A HA -0.023 4.270 4.320 -0.045 0.000 0.217 165 A C 2.286 179.886 177.584 0.026 0.000 1.186 165 A CA 1.280 53.289 52.037 -0.047 0.000 0.624 165 A CB -0.862 18.068 19.000 -0.118 0.000 0.822 165 A HN 0.489 nan 8.150 nan 0.000 0.444 166 L N -1.020 120.218 121.223 0.025 0.000 2.141 166 L HA -0.162 4.151 4.340 -0.045 0.000 0.209 166 L C 2.553 179.477 176.870 0.090 0.000 1.094 166 L CA 1.311 56.193 54.840 0.070 0.000 0.763 166 L CB -0.615 41.487 42.059 0.071 0.000 0.908 166 L HN 0.493 nan 8.230 nan 0.000 0.437 167 E N -0.432 119.812 120.200 0.073 0.000 2.031 167 E HA -0.268 4.055 4.350 -0.045 0.000 0.193 167 E C 2.057 178.711 176.600 0.088 0.000 0.994 167 E CA 1.486 57.930 56.400 0.073 0.000 0.800 167 E CB -0.254 29.483 29.700 0.062 0.000 0.752 167 E HN 0.337 nan 8.360 nan 0.000 0.447 168 Y N 1.263 121.556 120.300 -0.011 0.000 2.102 168 Y HA -0.330 4.193 4.550 -0.046 0.000 0.280 168 Y C 2.207 178.103 175.900 -0.006 0.000 1.178 168 Y CA 1.758 59.847 58.100 -0.017 0.000 1.146 168 Y CB -0.477 37.958 38.460 -0.042 0.000 0.968 168 Y HN 0.032 nan 8.280 nan 0.000 0.504 169 A N -1.222 121.609 122.820 0.018 0.000 1.972 169 A HA -0.174 4.118 4.320 -0.045 0.000 0.219 169 A C 2.113 179.746 177.584 0.082 0.000 1.169 169 A CA 2.337 54.340 52.037 -0.057 0.000 0.635 169 A CB -1.142 17.745 19.000 -0.188 0.000 0.810 169 A HN 0.593 nan 8.150 nan 0.000 0.446 170 T N -4.857 109.763 114.554 0.110 0.000 3.023 170 T HA 0.250 4.573 4.350 -0.045 0.000 0.253 170 T C 0.328 175.032 174.700 0.008 0.000 1.038 170 T CA 0.678 62.848 62.100 0.117 0.000 0.962 170 T CB 0.003 68.939 68.868 0.113 0.000 1.018 170 T HN 0.343 nan 8.240 nan 0.000 0.521 171 D N 2.120 122.489 120.400 -0.052 0.000 2.737 171 D HA -0.140 4.473 4.640 -0.045 0.000 0.238 171 D C 0.021 176.310 176.300 -0.017 0.000 1.157 171 D CA 1.281 55.243 54.000 -0.064 0.000 0.694 171 D CB -1.284 39.465 40.800 -0.086 0.000 1.021 171 D HN 0.819 nan 8.370 nan 0.000 0.420 172 T N -2.065 112.492 114.554 0.005 0.000 2.838 172 T HA 0.634 4.957 4.350 -0.045 0.000 0.292 172 T C -0.360 174.354 174.700 0.023 0.000 1.113 172 T CA -1.140 60.968 62.100 0.012 0.000 1.008 172 T CB 2.154 71.029 68.868 0.013 0.000 1.259 172 T HN 0.170 nan 8.240 nan 0.000 0.520 173 K N 0.582 120.995 120.400 0.022 0.000 2.358 173 K HA 0.670 4.963 4.320 -0.045 0.000 0.260 173 K C -0.085 176.532 176.600 0.028 0.000 0.956 173 K CA -0.791 55.512 56.287 0.028 0.000 0.834 173 K CB 1.537 34.053 32.500 0.028 0.000 1.102 173 K HN 0.917 nan 8.250 nan 0.000 0.431 174 A N 2.502 125.340 122.820 0.031 0.000 2.520 174 A HA 0.078 4.371 4.320 -0.045 0.000 0.235 174 A C -0.059 177.545 177.584 0.034 0.000 1.065 174 A CA 0.282 52.337 52.037 0.030 0.000 0.764 174 A CB 0.073 19.092 19.000 0.031 0.000 1.002 174 A HN 0.692 nan 8.150 nan 0.000 0.502 175 T N 2.858 117.430 114.554 0.031 0.000 2.775 175 T HA 0.360 4.683 4.350 -0.045 0.000 0.287 175 T C 0.043 174.773 174.700 0.050 0.000 0.909 175 T CA -0.052 62.071 62.100 0.040 0.000 1.081 175 T CB -0.412 68.476 68.868 0.033 0.000 0.891 175 T HN 0.396 nan 8.240 nan 0.000 0.544 176 V N 5.133 125.084 119.914 0.062 0.000 2.432 176 V HA 0.177 4.270 4.120 -0.045 0.000 0.275 176 V C 1.277 177.430 176.094 0.100 0.000 1.043 176 V CA -0.427 61.918 62.300 0.075 0.000 0.925 176 V CB 1.208 33.075 31.823 0.073 0.000 0.985 176 V HN 0.815 nan 8.190 nan 0.000 0.466 177 V N 1.547 121.530 119.914 0.115 0.000 3.643 177 V HA 0.495 4.588 4.120 -0.045 0.000 0.280 177 V C 0.967 177.200 176.094 0.232 0.000 1.351 177 V CA 0.644 63.041 62.300 0.161 0.000 1.073 177 V CB -0.242 31.668 31.823 0.144 0.000 0.863 177 V HN 0.759 nan 8.190 nan 0.000 0.436 178 G N 0.277 109.166 108.800 0.148 0.000 2.568 178 G HA2 0.434 4.367 3.960 -0.045 0.000 0.293 178 G HA3 0.434 4.367 3.960 -0.045 0.000 0.293 178 G C -0.462 174.309 174.900 -0.215 0.000 1.347 178 G CA -1.031 44.075 45.100 0.010 0.000 1.039 178 G HN 0.336 nan 8.290 nan 0.000 0.523 179 K N 0.884 120.892 120.400 -0.654 0.000 2.382 179 K HA 0.148 4.441 4.320 -0.045 0.000 0.275 179 K C -1.660 174.842 176.600 -0.164 0.000 1.009 179 K CA -0.987 55.014 56.287 -0.477 0.000 0.970 179 K CB 1.352 33.502 32.500 -0.583 0.000 0.934 179 K HN 0.234 nan 8.250 nan 0.000 0.479 180 P HA 0.052 nan 4.420 nan 0.000 0.268 180 P C -0.571 176.871 177.300 0.238 0.000 1.329 180 P CA 0.154 63.325 63.100 0.118 0.000 0.899 180 P CB 0.448 32.211 31.700 0.104 0.000 1.378 181 E N 0.630 120.921 120.200 0.151 0.000 2.418 181 E HA 0.070 4.393 4.350 -0.045 0.000 0.261 181 E C 1.670 178.452 176.600 0.304 0.000 1.070 181 E CA 0.229 56.743 56.400 0.190 0.000 0.931 181 E CB 0.759 30.542 29.700 0.138 0.000 0.954 181 E HN 0.040 nan 8.360 nan 0.000 0.439 182 K N 1.557 122.115 120.400 0.264 0.000 2.032 182 K HA -0.185 4.108 4.320 -0.045 0.000 0.209 182 K C 2.102 178.879 176.600 0.295 0.000 1.048 182 K CA 2.491 58.956 56.287 0.297 0.000 0.927 182 K CB -1.748 30.854 32.500 0.171 0.000 0.712 182 K HN 0.746 nan 8.250 nan 0.000 0.441 183 T N -1.655 113.021 114.554 0.204 0.000 2.849 183 T HA -0.151 4.172 4.350 -0.045 0.000 0.270 183 T C 1.819 176.618 174.700 0.165 0.000 1.066 183 T CA 1.389 63.583 62.100 0.157 0.000 1.130 183 T CB -0.563 68.385 68.868 0.132 0.000 0.864 183 T HN 0.455 nan 8.240 nan 0.000 0.481 184 F N 1.642 121.609 119.950 0.030 0.000 2.102 184 F HA 0.058 4.558 4.527 -0.046 0.000 0.298 184 F C 1.641 177.359 175.800 -0.136 0.000 1.105 184 F CA 0.962 58.929 58.000 -0.056 0.000 1.239 184 F CB -0.377 38.438 39.000 -0.308 0.000 0.991 184 F HN 0.128 nan 8.300 nan 0.000 0.474 185 F N 0.231 120.308 119.950 0.211 0.000 2.259 185 F HA -0.072 4.429 4.527 -0.045 0.000 0.298 185 F C 2.127 177.850 175.800 -0.129 0.000 1.088 185 F CA 0.852 58.867 58.000 0.026 0.000 1.358 185 F CB -0.880 38.200 39.000 0.133 0.000 1.040 185 F HN -0.056 nan 8.300 nan 0.000 0.505 186 L N -0.396 120.880 121.223 0.089 0.000 2.056 186 L HA -0.125 4.188 4.340 -0.045 0.000 0.207 186 L C 2.431 179.212 176.870 -0.148 0.000 1.078 186 L CA 1.076 55.911 54.840 -0.009 0.000 0.749 186 L CB -0.553 41.527 42.059 0.035 0.000 0.901 186 L HN 0.051 nan 8.230 nan 0.000 0.433 187 E N 0.421 120.496 120.200 -0.208 0.000 2.152 187 E HA -0.123 4.200 4.350 -0.045 0.000 0.192 187 E C 2.259 178.298 176.600 -0.935 0.000 0.983 187 E CA 1.149 57.354 56.400 -0.325 0.000 0.818 187 E CB -0.078 29.614 29.700 -0.013 0.000 0.758 187 E HN 0.407 nan 8.360 nan 0.000 0.467 188 A N 0.674 122.726 122.820 -1.279 0.000 2.070 188 A HA -0.091 4.202 4.320 -0.045 0.000 0.220 188 A C 2.126 179.257 177.584 -0.755 0.000 1.159 188 A CA 0.847 51.914 52.037 -1.616 0.000 0.656 188 A CB -0.340 18.062 19.000 -0.998 0.000 0.800 188 A HN 0.185 nan 8.150 nan 0.000 0.453 189 L N -1.312 119.638 121.223 -0.455 0.000 2.585 189 L HA 0.132 4.445 4.340 -0.045 0.000 0.226 189 L C 1.250 177.999 176.870 -0.202 0.000 1.113 189 L CA -0.297 54.391 54.840 -0.253 0.000 0.876 189 L CB -0.120 41.849 42.059 -0.149 0.000 1.072 189 L HN 0.337 nan 8.230 nan 0.000 0.468 190 R N 0.838 121.199 120.500 -0.232 0.000 2.502 190 R HA 0.166 4.479 4.340 -0.045 0.000 0.292 190 R C 1.034 177.269 176.300 -0.109 0.000 0.998 190 R CA 1.159 57.177 56.100 -0.138 0.000 1.056 190 R CB 0.232 30.467 30.300 -0.109 0.000 0.939 190 R HN 0.284 nan 8.270 nan 0.000 0.411 191 G N 2.555 111.314 108.800 -0.067 0.000 2.175 191 G HA2 -0.258 3.675 3.960 -0.045 0.000 0.244 191 G HA3 -0.258 3.675 3.960 -0.045 0.000 0.244 191 G C 0.665 175.538 174.900 -0.046 0.000 0.982 191 G CA 0.419 45.492 45.100 -0.044 0.000 0.641 191 G HN 0.639 nan 8.290 nan 0.000 0.527 192 T N -0.156 114.360 114.554 -0.064 0.000 3.037 192 T HA 0.405 4.727 4.350 -0.045 0.000 0.252 192 T C 2.238 176.910 174.700 -0.047 0.000 1.073 192 T CA 1.775 63.839 62.100 -0.060 0.000 1.091 192 T CB -0.008 68.808 68.868 -0.086 0.000 0.935 192 T HN 1.932 nan 8.240 nan 0.000 0.488 193 G N 1.030 109.803 108.800 -0.045 0.000 2.189 193 G HA2 -0.298 3.635 3.960 -0.045 0.000 0.267 193 G HA3 -0.298 3.635 3.960 -0.045 0.000 0.267 193 G C 0.318 175.196 174.900 -0.037 0.000 0.975 193 G CA 0.283 45.362 45.100 -0.035 0.000 0.644 193 G HN 0.607 nan 8.290 nan 0.000 0.537 194 C N 1.709 120.981 119.300 -0.046 0.000 2.350 194 C HA 0.671 5.104 4.460 -0.045 0.000 0.348 194 C C 0.616 175.580 174.990 -0.045 0.000 1.260 194 C CA -1.371 57.620 59.018 -0.044 0.000 1.966 194 C CB 1.238 28.949 27.740 -0.049 0.000 2.380 194 C HN 0.443 nan 8.230 nan 0.000 0.535 195 E N 3.744 123.922 120.200 -0.038 0.000 2.373 195 E HA 0.133 4.456 4.350 -0.045 0.000 0.263 195 E C -1.405 175.173 176.600 -0.037 0.000 1.073 195 E CA -1.565 54.815 56.400 -0.034 0.000 0.894 195 E CB 0.403 30.085 29.700 -0.029 0.000 1.008 195 E HN 0.436 nan 8.360 nan 0.000 0.420 196 P HA -0.159 nan 4.420 nan 0.000 0.220 196 P C 0.579 177.852 177.300 -0.044 0.000 1.144 196 P CA 1.151 64.232 63.100 -0.031 0.000 0.800 196 P CB 0.440 32.129 31.700 -0.019 0.000 0.772 197 E N 0.019 120.193 120.200 -0.043 0.000 2.409 197 E HA -0.123 4.200 4.350 -0.045 0.000 0.198 197 E C 1.310 177.874 176.600 -0.060 0.000 1.024 197 E CA 0.841 57.210 56.400 -0.052 0.000 0.861 197 E CB -0.397 29.278 29.700 -0.041 0.000 0.788 197 E HN 0.494 nan 8.360 nan 0.000 0.521 198 E N -0.839 119.329 120.200 -0.053 0.000 2.538 198 E HA 0.334 4.657 4.350 -0.045 0.000 0.207 198 E C -0.253 176.316 176.600 -0.053 0.000 1.002 198 E CA -0.201 56.168 56.400 -0.052 0.000 0.952 198 E CB 1.185 30.860 29.700 -0.042 0.000 1.031 198 E HN 0.072 nan 8.360 nan 0.000 0.476 199 A N 0.846 123.634 122.820 -0.055 0.000 2.330 199 A HA 0.682 4.975 4.320 -0.045 0.000 0.329 199 A C -0.483 177.070 177.584 -0.051 0.000 1.135 199 A CA -0.547 51.463 52.037 -0.044 0.000 0.817 199 A CB 1.394 20.374 19.000 -0.032 0.000 1.269 199 A HN 0.018 nan 8.150 nan 0.000 0.469 200 V N 1.194 121.093 119.914 -0.027 0.000 2.680 200 V HA 0.598 4.691 4.120 -0.045 0.000 0.309 200 V C -0.487 175.628 176.094 0.035 0.000 1.052 200 V CA -0.427 61.865 62.300 -0.013 0.000 0.908 200 V CB 1.656 33.481 31.823 0.003 0.000 1.001 200 V HN 0.970 nan 8.190 nan 0.000 0.431 201 M N 5.895 125.522 119.600 0.046 0.000 2.227 201 M HA 0.678 5.131 4.480 -0.045 0.000 0.335 201 M C -1.300 175.075 176.300 0.125 0.000 1.053 201 M CA 0.059 55.421 55.300 0.103 0.000 0.973 201 M CB 1.032 33.686 32.600 0.090 0.000 1.623 201 M HN 0.534 nan 8.290 nan 0.000 0.434 202 I N 4.560 125.230 120.570 0.167 0.000 2.404 202 I HA 0.935 5.078 4.170 -0.045 0.000 0.293 202 I C 0.436 176.665 176.117 0.188 0.000 0.992 202 I CA -0.549 60.866 61.300 0.191 0.000 1.149 202 I CB 1.795 39.958 38.000 0.271 0.000 1.315 202 I HN 0.865 nan 8.210 nan 0.000 0.446 203 G N 3.638 112.532 108.800 0.157 0.000 2.430 203 G HA2 0.286 4.219 3.960 -0.045 0.000 0.300 203 G HA3 0.286 4.219 3.960 -0.045 0.000 0.300 203 G C -1.040 173.918 174.900 0.097 0.000 1.330 203 G CA -0.248 44.929 45.100 0.129 0.000 0.813 203 G HN 0.589 nan 8.290 nan 0.000 0.487 204 D N -1.369 119.076 120.400 0.075 0.000 2.514 204 D HA 0.106 4.719 4.640 -0.045 0.000 0.225 204 D C -0.542 175.782 176.300 0.041 0.000 1.159 204 D CA 0.015 54.048 54.000 0.055 0.000 0.823 204 D CB 0.798 41.629 40.800 0.051 0.000 1.097 204 D HN 0.198 nan 8.370 nan 0.000 0.519 205 D N 1.229 121.653 120.400 0.041 0.000 2.380 205 D HA 0.098 4.710 4.640 -0.045 0.000 0.230 205 D C 0.963 177.284 176.300 0.035 0.000 1.154 205 D CA -0.405 53.613 54.000 0.029 0.000 0.859 205 D CB 1.422 42.231 40.800 0.014 0.000 1.045 205 D HN -0.030 nan 8.370 nan 0.000 0.495 206 C N 3.956 123.271 119.300 0.026 0.000 2.418 206 C HA -0.196 4.237 4.460 -0.045 0.000 0.280 206 C C 2.878 177.882 174.990 0.022 0.000 1.223 206 C CA 2.004 61.036 59.018 0.022 0.000 1.736 206 C CB -0.788 26.961 27.740 0.015 0.000 2.056 206 C HN 0.823 nan 8.230 nan 0.000 0.459 207 R N -0.073 120.439 120.500 0.020 0.000 2.096 207 R HA -0.030 4.282 4.340 -0.045 0.000 0.235 207 R C 1.760 178.083 176.300 0.037 0.000 1.127 207 R CA 2.876 58.989 56.100 0.021 0.000 0.968 207 R CB -2.084 28.226 30.300 0.017 0.000 0.861 207 R HN 0.840 nan 8.270 nan 0.000 0.440 208 D N 0.299 120.724 120.400 0.042 0.000 2.262 208 D HA -0.031 4.582 4.640 -0.045 0.000 0.212 208 D C 1.617 178.009 176.300 0.153 0.000 0.964 208 D CA 0.739 54.778 54.000 0.066 0.000 0.875 208 D CB 0.004 40.805 40.800 0.002 0.000 0.996 208 D HN 0.512 nan 8.370 nan 0.000 0.497 209 D N -0.154 120.323 120.400 0.129 0.000 2.214 209 D HA 0.020 4.633 4.640 -0.045 0.000 0.217 209 D C 2.475 178.828 176.300 0.089 0.000 0.973 209 D CA 0.987 55.110 54.000 0.204 0.000 0.880 209 D CB -0.080 40.807 40.800 0.145 0.000 1.031 209 D HN 0.326 nan 8.370 nan 0.000 0.468 210 V N 1.173 121.106 119.914 0.031 0.000 2.302 210 V HA 0.003 4.096 4.120 -0.045 0.000 0.243 210 V C 2.528 178.577 176.094 -0.075 0.000 1.036 210 V CA 1.889 64.175 62.300 -0.024 0.000 1.020 210 V CB -1.013 30.817 31.823 0.012 0.000 0.657 210 V HN 0.220 nan 8.190 nan 0.000 0.453 211 G N 0.486 109.266 108.800 -0.033 0.000 2.491 211 G HA2 -0.214 3.719 3.960 -0.045 0.000 0.218 211 G HA3 -0.214 3.719 3.960 -0.045 0.000 0.218 211 G C 1.679 176.535 174.900 -0.073 0.000 1.180 211 G CA 1.154 46.233 45.100 -0.035 0.000 0.774 211 G HN 0.582 nan 8.290 nan 0.000 0.562 212 G N 1.119 109.892 108.800 -0.045 0.000 2.476 212 G HA2 -0.038 3.895 3.960 -0.045 0.000 0.218 212 G HA3 -0.038 3.895 3.960 -0.045 0.000 0.218 212 G C 2.067 176.655 174.900 -0.519 0.000 1.164 212 G CA 1.811 46.895 45.100 -0.027 0.000 0.768 212 G HN 0.744 nan 8.290 nan 0.000 0.560 213 A N 0.122 122.327 122.820 -1.024 0.000 1.898 213 A HA -0.019 4.274 4.320 -0.045 0.000 0.216 213 A C 2.339 179.652 177.584 -0.452 0.000 1.181 213 A CA 1.779 53.123 52.037 -1.155 0.000 0.620 213 A CB -0.393 18.087 19.000 -0.866 0.000 0.819 213 A HN 0.453 nan 8.150 nan 0.000 0.442 214 Q N -0.370 119.269 119.800 -0.269 0.000 2.226 214 Q HA -0.166 4.146 4.340 -0.045 0.000 0.204 214 Q C 0.914 176.853 176.000 -0.102 0.000 0.975 214 Q CA 1.247 56.967 55.803 -0.138 0.000 0.866 214 Q CB -0.217 28.476 28.738 -0.075 0.000 0.915 214 Q HN 0.562 nan 8.270 nan 0.000 0.440 215 D N -0.042 120.296 120.400 -0.104 0.000 2.350 215 D HA -0.102 4.510 4.640 -0.045 0.000 0.216 215 D C 1.683 177.965 176.300 -0.029 0.000 0.968 215 D CA 0.829 54.802 54.000 -0.045 0.000 0.894 215 D CB 0.252 41.045 40.800 -0.013 0.000 0.909 215 D HN 0.272 nan 8.370 nan 0.000 0.520 216 V N -4.464 115.417 119.914 -0.056 0.000 3.643 216 V HA 0.570 4.663 4.120 -0.045 0.000 0.280 216 V C 1.405 177.481 176.094 -0.031 0.000 1.351 216 V CA 0.794 63.084 62.300 -0.016 0.000 1.073 216 V CB 0.675 32.519 31.823 0.036 0.000 0.863 216 V HN 0.168 nan 8.190 nan 0.000 0.436 217 G N 0.161 108.926 108.800 -0.058 0.000 2.296 217 G HA2 -0.167 3.766 3.960 -0.045 0.000 0.188 217 G HA3 -0.167 3.766 3.960 -0.045 0.000 0.188 217 G C 0.032 174.886 174.900 -0.076 0.000 1.000 217 G CA -0.009 45.057 45.100 -0.056 0.000 0.672 217 G HN 0.435 nan 8.290 nan 0.000 0.483 218 M N 1.001 120.542 119.600 -0.098 0.000 2.226 218 M HA 0.484 4.937 4.480 -0.045 0.000 0.324 218 M C 0.494 176.725 176.300 -0.115 0.000 1.112 218 M CA 0.145 55.382 55.300 -0.105 0.000 1.176 218 M CB 0.610 33.143 32.600 -0.110 0.000 1.430 218 M HN 0.040 nan 8.290 nan 0.000 0.462 219 L N 1.245 122.386 121.223 -0.137 0.000 2.290 219 L HA 0.420 4.733 4.340 -0.045 0.000 0.284 219 L C 0.652 177.496 176.870 -0.043 0.000 1.078 219 L CA -0.289 54.453 54.840 -0.164 0.000 0.815 219 L CB 0.747 42.547 42.059 -0.433 0.000 1.162 219 L HN 0.786 nan 8.230 nan 0.000 0.435 220 G N 4.728 113.553 108.800 0.042 0.000 2.335 220 G HA2 0.618 4.551 3.960 -0.045 0.000 0.314 220 G HA3 0.618 4.551 3.960 -0.045 0.000 0.314 220 G C -0.535 174.453 174.900 0.147 0.000 1.129 220 G CA -0.457 44.680 45.100 0.062 0.000 0.912 220 G HN 0.473 nan 8.290 nan 0.000 0.443 221 I N 2.418 123.069 120.570 0.135 0.000 2.312 221 I HA 0.149 4.292 4.170 -0.045 0.000 0.290 221 I C 0.049 176.213 176.117 0.077 0.000 1.008 221 I CA -0.694 60.677 61.300 0.118 0.000 1.226 221 I CB 1.742 39.820 38.000 0.130 0.000 1.371 221 I HN 0.145 nan 8.210 nan 0.000 0.468 222 L N 8.414 129.661 121.223 0.039 0.000 2.315 222 L HA 0.521 4.834 4.340 -0.045 0.000 0.283 222 L C 0.387 177.274 176.870 0.028 0.000 1.089 222 L CA -0.467 54.392 54.840 0.032 0.000 0.833 222 L CB 0.903 42.968 42.059 0.010 0.000 1.170 222 L HN 0.506 nan 8.230 nan 0.000 0.442 223 V N 4.205 124.154 119.914 0.058 0.000 2.461 223 V HA 0.594 4.687 4.120 -0.045 0.000 0.275 223 V C 1.226 177.346 176.094 0.042 0.000 1.047 223 V CA 0.415 62.755 62.300 0.066 0.000 0.955 223 V CB 0.774 32.673 31.823 0.126 0.000 0.988 223 V HN 1.072 nan 8.190 nan 0.000 0.471 224 K N 3.624 124.035 120.400 0.018 0.000 2.439 224 K HA 0.330 4.623 4.320 -0.045 0.000 0.197 224 K C 1.116 177.729 176.600 0.021 0.000 1.041 224 K CA 1.630 57.920 56.287 0.006 0.000 0.970 224 K CB -1.389 31.097 32.500 -0.022 0.000 0.773 224 K HN 1.535 nan 8.250 nan 0.000 0.479 225 T N -1.049 113.531 114.554 0.043 0.000 2.773 225 T HA 0.471 4.794 4.350 -0.045 0.000 0.337 225 T C 1.684 176.411 174.700 0.045 0.000 1.086 225 T CA 0.733 62.864 62.100 0.051 0.000 0.998 225 T CB -0.579 68.337 68.868 0.079 0.000 1.281 225 T HN 1.387 nan 8.240 nan 0.000 0.525 226 G N -0.623 108.204 108.800 0.044 0.000 2.632 226 G HA2 0.095 4.028 3.960 -0.045 0.000 0.322 226 G HA3 0.095 4.028 3.960 -0.045 0.000 0.322 226 G C 0.874 175.792 174.900 0.031 0.000 1.326 226 G CA 1.920 47.041 45.100 0.036 0.000 0.986 226 G HN 1.749 nan 8.290 nan 0.000 0.541 227 K N -0.555 119.863 120.400 0.030 0.000 3.216 227 K HA 0.614 4.907 4.320 -0.045 0.000 0.277 227 K C 0.456 177.072 176.600 0.027 0.000 1.246 227 K CA 1.135 57.439 56.287 0.028 0.000 1.227 227 K CB -0.955 31.561 32.500 0.028 0.000 1.487 227 K HN 2.080 nan 8.250 nan 0.000 0.341 228 Y N -0.656 119.659 120.300 0.025 0.000 2.330 228 Y HA 0.719 5.242 4.550 -0.045 0.000 0.336 228 Y C 0.670 176.580 175.900 0.016 0.000 1.036 228 Y CA -1.232 56.881 58.100 0.021 0.000 1.125 228 Y CB 0.423 38.895 38.460 0.020 0.000 1.194 228 Y HN 0.883 nan 8.280 nan 0.000 0.469 229 R N 2.018 122.527 120.500 0.014 0.000 2.486 229 R HA 0.806 5.119 4.340 -0.045 0.000 0.286 229 R C 0.474 176.777 176.300 0.005 0.000 0.999 229 R CA -0.410 55.697 56.100 0.011 0.000 0.993 229 R CB 0.324 30.632 30.300 0.013 0.000 1.084 229 R HN 2.520 nan 8.270 nan 0.000 0.487 230 A N 0.659 123.480 122.820 0.002 0.000 2.566 230 A HA 0.473 4.766 4.320 -0.045 0.000 0.245 230 A C 1.529 179.111 177.584 -0.004 0.000 1.056 230 A CA 1.158 53.193 52.037 -0.004 0.000 0.757 230 A CB -1.135 17.863 19.000 -0.004 0.000 0.979 230 A HN 2.765 nan 8.150 nan 0.000 0.508 231 S N 1.419 117.113 115.700 -0.009 0.000 3.587 231 S HA -0.202 4.241 4.470 -0.045 0.000 0.337 231 S C 0.768 175.364 174.600 -0.005 0.000 1.119 231 S CA 1.348 59.542 58.200 -0.010 0.000 0.976 231 S CB -2.265 60.929 63.200 -0.010 0.000 0.922 231 S HN 1.029 nan 8.310 nan 0.000 0.503 232 D N -0.368 120.031 120.400 -0.002 0.000 2.348 232 D HA 0.284 4.897 4.640 -0.045 0.000 0.216 232 D C 2.227 178.527 176.300 0.000 0.000 0.970 232 D CA 1.572 55.573 54.000 0.002 0.000 0.889 232 D CB -0.342 40.463 40.800 0.007 0.000 0.912 232 D HN 1.132 nan 8.370 nan 0.000 0.524 233 E N 0.234 120.431 120.200 -0.006 0.000 2.331 233 E HA -0.200 4.123 4.350 -0.045 0.000 0.199 233 E C 1.845 178.440 176.600 -0.007 0.000 1.008 233 E CA 1.644 58.039 56.400 -0.009 0.000 0.843 233 E CB -1.192 28.496 29.700 -0.020 0.000 0.761 233 E HN 0.745 nan 8.360 nan 0.000 0.507 234 E N -0.258 119.939 120.200 -0.005 0.000 2.427 234 E HA 0.154 4.477 4.350 -0.045 0.000 0.196 234 E C 2.243 178.843 176.600 0.000 0.000 1.028 234 E CA 1.347 57.745 56.400 -0.004 0.000 0.864 234 E CB -1.077 28.621 29.700 -0.004 0.000 0.813 234 E HN 0.784 nan 8.360 nan 0.000 0.514 235 K N 0.514 120.916 120.400 0.003 0.000 2.211 235 K HA 0.328 4.621 4.320 -0.045 0.000 0.203 235 K C 1.298 177.902 176.600 0.006 0.000 1.050 235 K CA 1.162 57.452 56.287 0.006 0.000 0.945 235 K CB -0.732 31.773 32.500 0.009 0.000 0.732 235 K HN 0.903 nan 8.250 nan 0.000 0.451 236 I N -4.281 116.292 120.570 0.004 0.000 2.910 236 I HA 0.672 4.815 4.170 -0.045 0.000 0.310 236 I C -0.842 175.276 176.117 0.002 0.000 1.043 236 I CA -1.468 59.835 61.300 0.004 0.000 1.053 236 I CB 2.516 40.518 38.000 0.003 0.000 1.242 236 I HN 0.014 nan 8.210 nan 0.000 0.452 237 N N 1.955 120.656 118.700 0.002 0.000 2.425 237 N HA 0.585 5.298 4.740 -0.045 0.000 0.289 237 N C -2.687 172.824 175.510 0.002 0.000 1.074 237 N CA -0.995 52.056 53.050 0.002 0.000 0.905 237 N CB 1.554 40.042 38.487 0.002 0.000 1.586 237 N HN 0.554 nan 8.380 nan 0.000 0.490 238 P HA 0.161 nan 4.420 nan 0.000 0.267 238 P C -2.519 174.784 177.300 0.004 0.000 1.201 238 P CA -0.629 62.474 63.100 0.005 0.000 0.775 238 P CB -0.068 31.638 31.700 0.010 0.000 0.854 239 P HA 0.128 nan 4.420 nan 0.000 0.272 239 P C -2.541 174.762 177.300 0.006 0.000 1.254 239 P CA -1.076 62.023 63.100 -0.003 0.000 0.795 239 P CB -0.835 30.857 31.700 -0.013 0.000 1.022 240 P HA 0.013 nan 4.420 nan 0.000 0.271 240 P C 0.751 178.071 177.300 0.034 0.000 1.216 240 P CA 0.046 63.160 63.100 0.023 0.000 0.776 240 P CB -0.062 31.642 31.700 0.008 0.000 0.881 241 Y N 3.873 124.155 120.300 -0.031 0.000 2.228 241 Y HA -0.092 4.431 4.550 -0.045 0.000 0.285 241 Y C 0.223 176.098 175.900 -0.042 0.000 1.178 241 Y CA 1.531 59.614 58.100 -0.027 0.000 1.202 241 Y CB -0.016 38.435 38.460 -0.015 0.000 0.974 241 Y HN 0.203 nan 8.280 nan 0.000 0.527 242 L N -0.746 120.300 121.223 -0.294 0.000 2.469 242 L HA 0.597 4.910 4.340 -0.045 0.000 0.256 242 L C -0.734 176.020 176.870 -0.193 0.000 1.006 242 L CA -0.135 54.451 54.840 -0.424 0.000 0.832 242 L CB 1.937 43.681 42.059 -0.524 0.000 1.421 242 L HN 0.146 nan 8.230 nan 0.000 0.410 243 T N 1.073 115.509 114.554 -0.196 0.000 3.209 243 T HA 0.334 4.656 4.350 -0.045 0.000 0.366 243 T C -0.291 174.335 174.700 -0.124 0.000 1.293 243 T CA -0.228 61.801 62.100 -0.118 0.000 1.417 243 T CB 0.182 68.995 68.868 -0.091 0.000 1.013 243 T HN 0.757 nan 8.240 nan 0.000 0.572 244 C N 1.452 120.687 119.300 -0.109 0.000 2.480 244 C HA 0.354 4.786 4.460 -0.045 0.000 0.358 244 C C 2.231 177.163 174.990 -0.096 0.000 1.309 244 C CA -0.275 58.676 59.018 -0.112 0.000 2.465 244 C CB 1.243 28.945 27.740 -0.063 0.000 2.379 244 C HN 0.876 nan 8.230 nan 0.000 0.642 245 E N 0.947 121.037 120.200 -0.184 0.000 2.011 245 E HA 0.114 4.437 4.350 -0.045 0.000 0.191 245 E C 0.945 177.532 176.600 -0.023 0.000 0.980 245 E CA 1.520 57.813 56.400 -0.177 0.000 0.814 245 E CB -0.154 29.308 29.700 -0.398 0.000 0.775 245 E HN 0.875 nan 8.360 nan 0.000 0.454 246 S N -1.197 114.557 115.700 0.091 0.000 2.621 246 S HA 0.379 4.822 4.470 -0.045 0.000 0.302 246 S C 0.521 175.279 174.600 0.262 0.000 1.093 246 S CA -0.442 57.906 58.200 0.246 0.000 1.017 246 S CB 0.292 63.701 63.200 0.348 0.000 1.077 246 S HN 0.247 nan 8.310 nan 0.000 0.517 247 F N 2.505 122.531 119.950 0.126 0.000 2.120 247 F HA -0.054 4.446 4.527 -0.045 0.000 0.300 247 F C -0.670 175.196 175.800 0.109 0.000 1.095 247 F CA 2.606 60.673 58.000 0.111 0.000 1.249 247 F CB -0.535 38.525 39.000 0.098 0.000 0.995 247 F HN 0.425 nan 8.300 nan 0.000 0.480 248 P HA -0.131 nan 4.420 nan 0.000 0.226 248 P C 0.776 177.959 177.300 -0.194 0.000 1.153 248 P CA 1.768 64.757 63.100 -0.184 0.000 0.777 248 P CB -0.336 31.344 31.700 -0.034 0.000 0.794 249 H N 0.379 119.410 119.070 -0.064 0.000 2.395 249 H HA 0.094 4.623 4.556 -0.045 0.000 0.299 249 H C 2.196 177.499 175.328 -0.042 0.000 1.070 249 H CA 1.709 57.738 56.048 -0.032 0.000 1.356 249 H CB -0.539 29.216 29.762 -0.012 0.000 1.401 249 H HN 0.096 nan 8.280 nan 0.000 0.524 250 A N 0.634 123.462 122.820 0.013 0.000 2.014 250 A HA 0.003 4.296 4.320 -0.045 0.000 0.218 250 A C 2.550 180.104 177.584 -0.050 0.000 1.163 250 A CA 1.431 53.461 52.037 -0.012 0.000 0.652 250 A CB -1.075 17.913 19.000 -0.021 0.000 0.808 250 A HN 0.343 nan 8.150 nan 0.000 0.449 251 V N -0.914 118.868 119.914 -0.221 0.000 2.346 251 V HA -0.170 3.923 4.120 -0.045 0.000 0.244 251 V C 2.012 178.067 176.094 -0.065 0.000 1.037 251 V CA 2.637 64.818 62.300 -0.198 0.000 1.029 251 V CB -1.041 30.574 31.823 -0.347 0.000 0.663 251 V HN 0.403 nan 8.190 nan 0.000 0.454 252 D N -1.360 119.007 120.400 -0.055 0.000 2.149 252 D HA -0.249 4.363 4.640 -0.045 0.000 0.198 252 D C 2.003 178.333 176.300 0.049 0.000 0.990 252 D CA 1.825 55.816 54.000 -0.016 0.000 0.839 252 D CB -0.358 40.423 40.800 -0.031 0.000 0.948 252 D HN 0.956 nan 8.370 nan 0.000 0.460 253 H N -0.179 118.911 119.070 0.033 0.000 2.357 253 H HA 0.004 4.532 4.556 -0.045 0.000 0.301 253 H C 2.257 177.670 175.328 0.141 0.000 1.082 253 H CA 2.104 58.230 56.048 0.129 0.000 1.342 253 H CB -0.366 29.473 29.762 0.129 0.000 1.389 253 H HN 0.327 nan 8.280 nan 0.000 0.511 254 I N 0.237 120.912 120.570 0.176 0.000 2.439 254 I HA 0.050 4.193 4.170 -0.045 0.000 0.251 254 I C 2.903 179.033 176.117 0.022 0.000 1.139 254 I CA 1.717 63.082 61.300 0.109 0.000 1.438 254 I CB -1.975 36.077 38.000 0.087 0.000 1.085 254 I HN 0.504 nan 8.210 nan 0.000 0.427 255 L N -0.817 120.402 121.223 -0.007 0.000 2.007 255 L HA -0.156 4.157 4.340 -0.045 0.000 0.205 255 L C 2.474 179.300 176.870 -0.074 0.000 1.073 255 L CA 2.667 57.486 54.840 -0.036 0.000 0.744 255 L CB -1.772 40.264 42.059 -0.040 0.000 0.898 255 L HN 0.661 nan 8.230 nan 0.000 0.435 256 Q N -1.678 118.051 119.800 -0.118 0.000 2.062 256 Q HA -0.272 4.040 4.340 -0.045 0.000 0.209 256 Q C 2.133 177.942 176.000 -0.318 0.000 0.996 256 Q CA 2.367 58.018 55.803 -0.252 0.000 0.859 256 Q CB -0.158 28.370 28.738 -0.349 0.000 0.920 256 Q HN 0.874 nan 8.270 nan 0.000 0.415 257 H N -1.596 117.381 119.070 -0.155 0.000 2.551 257 H HA 0.216 4.745 4.556 -0.045 0.000 0.271 257 H C -0.094 175.186 175.328 -0.079 0.000 0.984 257 H CA 0.387 56.347 56.048 -0.147 0.000 1.164 257 H CB 0.643 30.240 29.762 -0.276 0.000 1.437 257 H HN 0.167 nan 8.280 nan 0.000 0.550 258 L N 1.206 122.439 121.223 0.017 0.000 2.804 258 L HA 0.368 4.681 4.340 -0.045 0.000 0.294 258 L C -0.196 176.665 176.870 -0.015 0.000 1.355 258 L CA -0.048 54.795 54.840 0.004 0.000 0.749 258 L CB 0.891 42.949 42.059 -0.002 0.000 1.103 258 L HN -0.022 nan 8.230 nan 0.000 0.542 259 L N 0.000 121.210 121.223 -0.022 0.000 2.949 259 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 259 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 259 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502