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 3gpj_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.035 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.884 68.868 0.027 0.000 0.612 2 S N 2.417 118.132 115.700 0.026 0.000 2.756 2 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 2 S C -0.450 174.154 174.600 0.005 0.000 1.135 2 S CA -0.795 57.417 58.200 0.020 0.000 1.066 2 S CB 0.265 63.480 63.200 0.024 0.000 1.008 2 S HN 0.705 nan 8.310 nan 0.000 0.482 3 I N 1.279 121.850 120.570 0.001 0.000 2.686 3 I HA 0.814 4.984 4.170 -0.000 0.000 0.295 3 I C -0.878 175.237 176.117 -0.004 0.000 1.114 3 I CA -1.171 60.130 61.300 0.002 0.000 1.038 3 I CB 2.116 40.123 38.000 0.012 0.000 1.238 3 I HN 0.695 nan 8.210 nan 0.000 0.420 4 M N 4.014 123.617 119.600 0.006 0.000 2.644 4 M HA 0.937 5.417 4.480 -0.000 0.000 0.273 4 M C -1.953 174.381 176.300 0.057 0.000 1.253 4 M CA -0.668 54.646 55.300 0.024 0.000 0.852 4 M CB 2.469 35.075 32.600 0.011 0.000 1.708 4 M HN 0.791 nan 8.290 nan 0.000 0.471 5 A N 1.685 124.560 122.820 0.092 0.000 2.381 5 A HA 0.783 5.103 4.320 -0.000 0.000 0.299 5 A C -1.372 176.320 177.584 0.181 0.000 1.049 5 A CA -0.693 51.413 52.037 0.115 0.000 0.715 5 A CB 1.728 20.779 19.000 0.085 0.000 1.222 5 A HN 0.749 nan 8.150 nan 0.000 0.428 6 V N 1.975 122.028 119.914 0.232 0.000 2.531 6 V HA 0.649 4.769 4.120 -0.000 0.000 0.301 6 V C 0.445 176.751 176.094 0.353 0.000 1.034 6 V CA -0.333 62.159 62.300 0.320 0.000 0.865 6 V CB 1.657 33.737 31.823 0.429 0.000 0.995 6 V HN 1.056 nan 8.190 nan 0.000 0.424 7 T N 2.439 117.188 114.554 0.327 0.000 2.845 7 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 7 T C -0.575 174.351 174.700 0.378 0.000 0.980 7 T CA -0.302 61.958 62.100 0.266 0.000 1.071 7 T CB 1.062 70.025 68.868 0.158 0.000 0.941 7 T HN 0.747 nan 8.240 nan 0.000 0.487 8 F N -0.329 119.705 119.950 0.140 0.000 2.894 8 F HA 0.630 5.157 4.527 -0.000 0.000 0.332 8 F C -0.009 175.832 175.800 0.069 0.000 1.192 8 F CA -1.908 56.145 58.000 0.089 0.000 0.980 8 F CB 1.160 40.199 39.000 0.064 0.000 1.448 8 F HN 0.607 nan 8.300 nan 0.000 0.514 9 K N 2.315 122.867 120.400 0.253 0.000 2.258 9 K HA -0.097 4.223 4.320 -0.000 0.000 0.266 9 K C 0.770 177.311 176.600 -0.097 0.000 1.204 9 K CA 0.034 56.381 56.287 0.101 0.000 1.206 9 K CB 0.122 32.747 32.500 0.208 0.000 0.854 9 K HN 0.650 nan 8.250 nan 0.000 0.453 10 K N 3.568 123.897 120.400 -0.118 0.000 3.032 10 K HA -0.149 4.171 4.320 -0.000 0.000 0.233 10 K C 0.210 176.758 176.600 -0.086 0.000 0.779 10 K CA 0.912 57.157 56.287 -0.070 0.000 0.962 10 K CB -0.619 31.855 32.500 -0.043 0.000 0.823 10 K HN 0.800 nan 8.250 nan 0.000 0.444 11 G N -0.965 107.278 108.800 -0.929 0.000 3.054 11 G HA2 0.384 4.344 3.960 -0.000 0.000 0.201 11 G HA3 0.384 4.344 3.960 -0.000 0.000 0.201 11 G C -0.755 173.892 174.900 -0.420 0.000 1.694 11 G CA 0.052 44.922 45.100 -0.384 0.000 0.742 11 G HN 0.190 nan 8.290 nan 0.000 0.790 12 V N -0.141 119.675 119.914 -0.164 0.000 3.167 12 V HA 0.615 4.735 4.120 -0.000 0.000 0.293 12 V C -1.791 174.478 176.094 0.291 0.000 1.379 12 V CA -0.767 61.618 62.300 0.143 0.000 1.019 12 V CB 2.124 34.024 31.823 0.128 0.000 1.115 12 V HN 0.488 nan 8.190 nan 0.000 0.442 13 I N 5.320 126.075 120.570 0.308 0.000 2.533 13 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 13 I C -1.373 174.811 176.117 0.112 0.000 1.056 13 I CA -0.763 60.647 61.300 0.185 0.000 1.057 13 I CB 1.977 40.079 38.000 0.170 0.000 1.240 13 I HN 0.355 nan 8.210 nan 0.000 0.423 14 L N 4.730 125.975 121.223 0.035 0.000 2.325 14 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 14 L C 0.375 177.251 176.870 0.010 0.000 1.023 14 L CA -0.042 54.818 54.840 0.034 0.000 0.811 14 L CB 1.777 43.853 42.059 0.028 0.000 1.249 14 L HN 0.689 nan 8.230 nan 0.000 0.431 15 G N 0.773 109.584 108.800 0.019 0.000 2.612 15 G HA2 0.904 4.864 3.960 -0.000 0.000 0.298 15 G HA3 0.904 4.864 3.960 -0.000 0.000 0.298 15 G C -1.860 173.042 174.900 0.003 0.000 1.336 15 G CA -0.182 44.917 45.100 -0.001 0.000 0.953 15 G HN 0.858 nan 8.290 nan 0.000 0.482 16 A N 0.858 123.676 122.820 -0.004 0.000 2.601 16 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 16 A C -1.319 176.261 177.584 -0.007 0.000 1.075 16 A CA -0.667 51.371 52.037 0.002 0.000 0.671 16 A CB 1.402 20.415 19.000 0.022 0.000 1.277 16 A HN 0.930 nan 8.150 nan 0.000 0.417 17 D N 0.471 120.868 120.400 -0.006 0.000 2.225 17 D HA 0.663 5.303 4.640 -0.000 0.000 0.249 17 D C 0.848 177.145 176.300 -0.005 0.000 1.052 17 D CA 0.139 54.131 54.000 -0.013 0.000 0.909 17 D CB 1.829 42.621 40.800 -0.013 0.000 1.186 17 D HN 0.852 nan 8.370 nan 0.000 0.431 18 L N -0.442 120.712 121.223 -0.115 0.000 2.432 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.483 18 L C 0.304 177.152 176.870 -0.036 0.000 1.912 18 L CA 0.521 55.288 54.840 -0.122 0.000 3.069 18 L CB -0.911 40.951 42.059 -0.328 0.000 1.548 18 L HN 0.877 nan 8.230 nan 0.000 0.814 19 R N 0.494 120.984 120.500 -0.016 0.000 8.489 19 R HA 0.123 4.463 4.340 -0.000 0.000 0.247 19 R C -1.543 174.748 176.300 -0.016 0.000 0.818 19 R CA 0.657 56.741 56.100 -0.027 0.000 2.069 19 R CB -0.389 29.892 30.300 -0.031 0.000 1.126 19 R HN 0.417 nan 8.270 nan 0.000 1.010 20 T N 1.317 115.856 114.554 -0.025 0.000 2.890 20 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 20 T C -0.081 174.604 174.700 -0.025 0.000 0.993 20 T CA -0.257 61.838 62.100 -0.009 0.000 0.979 20 T CB 1.710 70.581 68.868 0.005 0.000 0.967 20 T HN 0.614 nan 8.240 nan 0.000 0.441 21 T N -0.758 113.792 114.554 -0.007 0.000 2.932 21 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 21 T C -0.043 174.684 174.700 0.045 0.000 1.039 21 T CA -0.940 61.159 62.100 -0.002 0.000 1.024 21 T CB 1.662 70.529 68.868 -0.001 0.000 1.090 21 T HN 0.787 nan 8.240 nan 0.000 0.496 22 T N -1.003 113.604 114.554 0.088 0.000 3.150 22 T HA 0.669 5.019 4.350 -0.000 0.000 0.383 22 T C 0.880 175.648 174.700 0.113 0.000 1.313 22 T CA -0.068 62.094 62.100 0.102 0.000 1.235 22 T CB 0.150 69.096 68.868 0.130 0.000 1.088 22 T HN 1.757 nan 8.240 nan 0.000 0.556 23 G N 2.711 111.559 108.800 0.080 0.000 2.554 23 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.253 23 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.253 23 G C 0.874 175.822 174.900 0.080 0.000 1.172 23 G CA -0.053 45.092 45.100 0.076 0.000 0.950 23 G HN 1.555 nan 8.290 nan 0.000 0.557 24 A N -0.913 121.964 122.820 0.096 0.000 2.308 24 A HA 0.597 4.917 4.320 -0.000 0.000 0.217 24 A C 0.667 178.320 177.584 0.115 0.000 1.216 24 A CA 1.168 53.256 52.037 0.086 0.000 0.864 24 A CB -0.004 19.042 19.000 0.076 0.000 0.902 24 A HN 1.497 nan 8.150 nan 0.000 0.499 25 Y N 0.566 120.875 120.300 0.014 0.000 2.316 25 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 25 Y C -0.115 175.792 175.900 0.012 0.000 1.083 25 Y CA -1.237 56.870 58.100 0.011 0.000 1.206 25 Y CB 0.438 38.904 38.460 0.010 0.000 1.195 25 Y HN 0.137 nan 8.280 nan 0.000 0.497 26 I N 7.640 127.772 120.570 -0.731 0.000 2.278 26 I HA 0.163 4.333 4.170 -0.000 0.000 0.296 26 I C 1.075 176.712 176.117 -0.801 0.000 1.121 26 I CA 0.069 61.040 61.300 -0.548 0.000 1.267 26 I CB 0.667 38.455 38.000 -0.353 0.000 1.447 26 I HN 0.899 nan 8.210 nan 0.000 0.509 27 A N 5.236 127.833 122.820 -0.371 0.000 2.015 27 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 27 A C 0.985 178.528 177.584 -0.069 0.000 1.163 27 A CA 1.306 53.291 52.037 -0.086 0.000 0.646 27 A CB -0.160 18.895 19.000 0.093 0.000 0.806 27 A HN 0.683 nan 8.150 nan 0.000 0.448 28 N N -1.306 117.337 118.700 -0.096 0.000 2.503 28 N HA 0.191 4.931 4.740 -0.000 0.000 0.287 28 N C 0.148 175.616 175.510 -0.069 0.000 1.096 28 N CA -0.436 52.581 53.050 -0.055 0.000 0.936 28 N CB 1.224 39.704 38.487 -0.013 0.000 1.570 28 N HN 0.317 nan 8.380 nan 0.000 0.504 29 R N 1.381 121.841 120.500 -0.066 0.000 2.362 29 R HA 0.198 4.538 4.340 -0.000 0.000 0.227 29 R C 0.303 176.582 176.300 -0.036 0.000 0.905 29 R CA 0.389 56.452 56.100 -0.061 0.000 1.067 29 R CB -0.082 30.175 30.300 -0.072 0.000 1.078 29 R HN 0.198 nan 8.270 nan 0.000 0.516 30 V N -2.222 117.679 119.914 -0.022 0.000 3.070 30 V HA 0.277 4.397 4.120 -0.000 0.000 0.345 30 V C 0.057 176.154 176.094 0.004 0.000 1.403 30 V CA -0.690 61.604 62.300 -0.009 0.000 1.155 30 V CB 0.265 32.085 31.823 -0.005 0.000 1.140 30 V HN 0.007 nan 8.190 nan 0.000 0.505 31 T N 2.346 116.902 114.554 0.003 0.000 2.908 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.325 31 T C -0.092 174.625 174.700 0.029 0.000 1.092 31 T CA 1.168 63.279 62.100 0.017 0.000 1.125 31 T CB 0.601 69.478 68.868 0.015 0.000 1.016 31 T HN 0.653 nan 8.240 nan 0.000 0.550 32 D N 1.157 121.584 120.400 0.045 0.000 2.462 32 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 32 D C 0.519 176.867 176.300 0.081 0.000 1.117 32 D CA -0.598 53.442 54.000 0.067 0.000 0.900 32 D CB 0.511 41.362 40.800 0.084 0.000 1.039 32 D HN 0.369 nan 8.370 nan 0.000 0.516 33 K N 2.064 122.507 120.400 0.072 0.000 2.525 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.192 33 K C 0.401 177.067 176.600 0.111 0.000 1.029 33 K CA 0.248 56.581 56.287 0.076 0.000 1.029 33 K CB 0.420 32.952 32.500 0.052 0.000 0.814 33 K HN 0.350 nan 8.250 nan 0.000 0.503 34 L N 2.138 123.452 121.223 0.152 0.000 2.270 34 L HA 0.176 4.516 4.340 -0.000 0.000 0.286 34 L C -0.338 176.754 176.870 0.369 0.000 1.059 34 L CA -0.310 54.681 54.840 0.253 0.000 0.839 34 L CB 0.933 43.126 42.059 0.223 0.000 1.221 34 L HN -0.047 nan 8.230 nan 0.000 0.431 35 T N 2.647 117.382 114.554 0.302 0.000 2.824 35 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 35 T C 0.046 174.721 174.700 -0.042 0.000 0.995 35 T CA -0.607 61.582 62.100 0.147 0.000 1.009 35 T CB 1.936 70.868 68.868 0.107 0.000 0.955 35 T HN 0.396 nan 8.240 nan 0.000 0.452 36 R N 2.884 123.048 120.500 -0.560 0.000 2.196 36 R HA 0.321 4.661 4.340 -0.000 0.000 0.340 36 R C 1.070 177.080 176.300 -0.482 0.000 1.043 36 R CA -0.200 55.207 56.100 -1.154 0.000 0.883 36 R CB 0.433 29.697 30.300 -1.726 0.000 1.078 36 R HN 0.625 nan 8.270 nan 0.000 0.462 37 V N 0.839 120.608 119.914 -0.242 0.000 2.992 37 V HA 0.192 4.312 4.120 -0.000 0.000 0.250 37 V C 0.448 176.550 176.094 0.015 0.000 1.090 37 V CA 0.669 62.942 62.300 -0.045 0.000 1.101 37 V CB -0.423 31.454 31.823 0.089 0.000 0.743 37 V HN 0.739 nan 8.190 nan 0.000 0.468 38 H N -1.265 117.717 119.070 -0.146 0.000 2.942 38 H HA 0.398 4.954 4.556 -0.000 0.000 0.316 38 H C 0.568 175.873 175.328 -0.038 0.000 1.323 38 H CA -0.129 55.880 56.048 -0.066 0.000 1.144 38 H CB 1.465 31.228 29.762 0.003 0.000 1.866 38 H HN -0.112 nan 8.280 nan 0.000 0.545 39 D N 0.593 120.766 120.400 -0.378 0.000 2.103 39 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 39 D C 0.087 176.530 176.300 0.238 0.000 0.997 39 D CA 1.633 55.579 54.000 -0.090 0.000 0.833 39 D CB 0.213 40.929 40.800 -0.140 0.000 0.961 39 D HN 0.332 nan 8.370 nan 0.000 0.447 40 K N -0.091 120.496 120.400 0.312 0.000 3.045 40 K HA 0.384 4.704 4.320 -0.000 0.000 0.211 40 K C -0.455 176.416 176.600 0.452 0.000 1.141 40 K CA -0.064 56.475 56.287 0.420 0.000 1.036 40 K CB 1.164 33.880 32.500 0.360 0.000 0.851 40 K HN 0.061 nan 8.250 nan 0.000 0.462 41 I N 0.965 121.827 120.570 0.488 0.000 2.503 41 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 41 I C -1.227 175.140 176.117 0.418 0.000 1.059 41 I CA -0.758 60.789 61.300 0.411 0.000 1.081 41 I CB 0.939 39.101 38.000 0.270 0.000 1.210 41 I HN 0.061 nan 8.210 nan 0.000 0.450 42 W N 5.769 127.165 121.300 0.160 0.000 2.894 42 W HA 0.734 5.394 4.660 -0.000 0.000 0.345 42 W C -0.167 176.424 176.519 0.120 0.000 1.152 42 W CA -0.695 56.736 57.345 0.143 0.000 1.089 42 W CB 1.317 30.845 29.460 0.112 0.000 1.454 42 W HN 0.542 nan 8.180 nan 0.000 0.589 43 C N -0.876 118.627 119.300 0.338 0.000 3.171 43 C HA 0.870 5.330 4.460 -0.000 0.000 0.308 43 C C -0.826 174.236 174.990 0.120 0.000 1.334 43 C CA -1.074 58.017 59.018 0.123 0.000 1.473 43 C CB 0.950 28.650 27.740 -0.066 0.000 1.866 43 C HN 0.637 nan 8.230 nan 0.000 0.465 44 C N 2.058 121.375 119.300 0.028 0.000 2.319 44 C HA 0.701 5.161 4.460 -0.000 0.000 0.323 44 C C 0.236 175.226 174.990 -0.000 0.000 1.277 44 C CA -0.332 58.709 59.018 0.039 0.000 1.517 44 C CB 0.030 27.788 27.740 0.031 0.000 2.206 44 C HN 0.930 nan 8.230 nan 0.000 0.486 45 R N 2.336 122.853 120.500 0.029 0.000 2.294 45 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 45 R C -0.188 176.127 176.300 0.026 0.000 0.984 45 R CA 0.121 56.236 56.100 0.024 0.000 0.861 45 R CB 1.468 31.799 30.300 0.052 0.000 1.104 45 R HN 0.880 nan 8.270 nan 0.000 0.451 46 S N 1.079 116.790 115.700 0.019 0.000 2.549 46 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 46 S C 0.061 174.677 174.600 0.026 0.000 1.109 46 S CA -0.141 58.073 58.200 0.023 0.000 0.905 46 S CB 2.435 65.646 63.200 0.017 0.000 1.081 46 S HN 0.946 nan 8.310 nan 0.000 0.477 47 G N 1.197 110.015 108.800 0.029 0.000 2.428 47 G HA2 0.131 4.091 3.960 -0.000 0.000 0.202 47 G HA3 0.131 4.091 3.960 -0.000 0.000 0.202 47 G C -0.150 174.770 174.900 0.034 0.000 1.247 47 G CA -0.345 44.774 45.100 0.031 0.000 1.020 47 G HN 1.886 nan 8.290 nan 0.000 0.529 48 S N 0.380 116.101 115.700 0.035 0.000 2.552 48 S HA 0.476 4.946 4.470 -0.000 0.000 0.289 48 S C 1.709 176.334 174.600 0.041 0.000 1.304 48 S CA 0.857 59.079 58.200 0.036 0.000 1.063 48 S CB 0.873 64.094 63.200 0.035 0.000 0.848 48 S HN 2.151 nan 8.310 nan 0.000 0.499 49 A N 5.397 128.241 122.820 0.040 0.000 1.874 49 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 49 A C 2.410 180.021 177.584 0.044 0.000 1.189 49 A CA 1.293 53.356 52.037 0.043 0.000 0.615 49 A CB -1.439 17.585 19.000 0.040 0.000 0.830 49 A HN 1.282 nan 8.150 nan 0.000 0.443 50 A N 0.142 122.985 122.820 0.038 0.000 1.986 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 50 A C 1.694 179.302 177.584 0.040 0.000 1.171 50 A CA 2.141 54.199 52.037 0.035 0.000 0.640 50 A CB -0.509 18.508 19.000 0.029 0.000 0.811 50 A HN 0.478 nan 8.150 nan 0.000 0.451 51 D N -0.915 119.512 120.400 0.045 0.000 2.149 51 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 51 D C 2.407 178.751 176.300 0.074 0.000 0.967 51 D CA 2.089 56.121 54.000 0.053 0.000 0.848 51 D CB -0.776 40.053 40.800 0.049 0.000 0.998 51 D HN 0.590 nan 8.370 nan 0.000 0.474 52 T N -1.186 113.415 114.554 0.078 0.000 2.867 52 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 52 T C 1.917 176.688 174.700 0.119 0.000 1.057 52 T CA 0.994 63.157 62.100 0.105 0.000 1.136 52 T CB -0.239 68.678 68.868 0.082 0.000 0.874 52 T HN 0.094 nan 8.240 nan 0.000 0.466 53 Q N 0.833 120.684 119.800 0.085 0.000 2.046 53 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 53 Q C 2.846 178.887 176.000 0.069 0.000 0.975 53 Q CA 1.358 57.206 55.803 0.075 0.000 0.836 53 Q CB -0.417 28.353 28.738 0.053 0.000 0.896 53 Q HN 0.713 nan 8.270 nan 0.000 0.428 54 A N 0.836 123.690 122.820 0.057 0.000 1.902 54 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 54 A C 2.003 179.619 177.584 0.053 0.000 1.181 54 A CA 1.108 53.169 52.037 0.040 0.000 0.623 54 A CB -0.622 18.397 19.000 0.031 0.000 0.818 54 A HN 0.305 nan 8.150 nan 0.000 0.443 55 I N -0.393 120.231 120.570 0.091 0.000 2.179 55 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 55 I C 3.026 179.199 176.117 0.093 0.000 1.088 55 I CA 1.034 62.403 61.300 0.115 0.000 1.357 55 I CB -0.461 37.666 38.000 0.210 0.000 1.051 55 I HN 0.376 nan 8.210 nan 0.000 0.409 56 A N 0.793 123.725 122.820 0.186 0.000 1.865 56 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 56 A C 1.954 179.560 177.584 0.036 0.000 1.191 56 A CA 2.306 54.450 52.037 0.178 0.000 0.623 56 A CB -0.792 18.345 19.000 0.227 0.000 0.826 56 A HN 0.346 nan 8.150 nan 0.000 0.444 57 D N -0.050 120.375 120.400 0.041 0.000 2.133 57 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 57 D C 1.772 178.080 176.300 0.013 0.000 1.001 57 D CA 1.441 55.451 54.000 0.018 0.000 0.844 57 D CB -0.399 40.406 40.800 0.008 0.000 0.944 57 D HN 0.532 nan 8.370 nan 0.000 0.447 58 I N 0.084 120.655 120.570 0.002 0.000 2.315 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 58 I C 2.317 178.488 176.117 0.089 0.000 1.117 58 I CA 0.460 61.771 61.300 0.019 0.000 1.404 58 I CB 0.013 38.029 38.000 0.026 0.000 1.071 58 I HN -0.085 nan 8.210 nan 0.000 0.419 59 V N 0.433 120.312 119.914 -0.059 0.000 2.307 59 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 59 V C 2.462 178.509 176.094 -0.078 0.000 1.045 59 V CA 2.117 64.305 62.300 -0.187 0.000 1.024 59 V CB -0.704 30.661 31.823 -0.764 0.000 0.651 59 V HN 0.511 nan 8.190 nan 0.000 0.449 60 Q N -0.567 119.199 119.800 -0.056 0.000 2.112 60 Q HA -0.315 4.025 4.340 -0.000 0.000 0.206 60 Q C 2.240 178.246 176.000 0.011 0.000 0.987 60 Q CA 2.688 58.484 55.803 -0.013 0.000 0.858 60 Q CB -0.463 28.271 28.738 -0.006 0.000 0.905 60 Q HN 0.801 nan 8.270 nan 0.000 0.420 61 Y N -0.127 120.124 120.300 -0.082 0.000 2.181 61 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 61 Y C 2.047 177.884 175.900 -0.106 0.000 1.146 61 Y CA 2.117 60.150 58.100 -0.113 0.000 1.164 61 Y CB -0.375 37.975 38.460 -0.184 0.000 0.982 61 Y HN 0.283 nan 8.280 nan 0.000 0.515 62 H N 0.227 119.156 119.070 -0.236 0.000 2.389 62 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 62 H C 2.253 177.461 175.328 -0.199 0.000 1.081 62 H CA 1.877 57.755 56.048 -0.284 0.000 1.345 62 H CB -0.148 29.573 29.762 -0.069 0.000 1.393 62 H HN 0.419 nan 8.280 nan 0.000 0.520 63 L N 0.283 121.486 121.223 -0.034 0.000 2.240 63 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 63 L C 2.528 179.403 176.870 0.008 0.000 1.106 63 L CA 0.866 55.671 54.840 -0.058 0.000 0.793 63 L CB -0.218 41.769 42.059 -0.119 0.000 0.927 63 L HN 0.252 nan 8.230 nan 0.000 0.446 64 E N 0.904 121.078 120.200 -0.043 0.000 2.047 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 64 E C 2.205 178.749 176.600 -0.092 0.000 0.987 64 E CA 1.109 57.490 56.400 -0.032 0.000 0.799 64 E CB -0.038 29.619 29.700 -0.073 0.000 0.752 64 E HN 0.243 nan 8.360 nan 0.000 0.449 65 L N 0.344 121.427 121.223 -0.233 0.000 2.083 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 65 L C 2.181 178.957 176.870 -0.156 0.000 1.083 65 L CA 1.837 56.537 54.840 -0.233 0.000 0.752 65 L CB -0.884 40.959 42.059 -0.359 0.000 0.899 65 L HN 0.333 nan 8.230 nan 0.000 0.433 66 Y N -0.023 120.179 120.300 -0.163 0.000 2.097 66 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 66 Y C 2.436 178.249 175.900 -0.145 0.000 1.152 66 Y CA 2.619 60.671 58.100 -0.079 0.000 1.136 66 Y CB -0.659 37.804 38.460 0.006 0.000 0.975 66 Y HN 0.197 nan 8.280 nan 0.000 0.498 67 T N -0.360 114.287 114.554 0.154 0.000 2.607 67 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 67 T C 2.073 176.709 174.700 -0.106 0.000 1.049 67 T CA 1.987 64.141 62.100 0.089 0.000 1.162 67 T CB -0.747 68.231 68.868 0.183 0.000 0.863 67 T HN 0.399 nan 8.240 nan 0.000 0.424 68 S N 1.212 116.836 115.700 -0.128 0.000 2.399 68 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 68 S C 2.177 176.604 174.600 -0.289 0.000 1.063 68 S CA 1.692 59.790 58.200 -0.170 0.000 1.070 68 S CB -0.361 62.742 63.200 -0.163 0.000 0.904 68 S HN 0.622 nan 8.310 nan 0.000 0.456 69 Q N -1.655 117.817 119.800 -0.547 0.000 2.226 69 Q HA 0.163 4.503 4.340 -0.000 0.000 0.199 69 Q C -0.011 175.481 176.000 -0.848 0.000 0.945 69 Q CA 0.574 55.866 55.803 -0.852 0.000 0.861 69 Q CB 0.220 28.061 28.738 -1.495 0.000 0.953 69 Q HN 0.603 nan 8.270 nan 0.000 0.490 73 T N 3.107 117.779 114.554 0.196 0.000 2.905 73 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 73 T C -1.817 173.000 174.700 0.195 0.000 1.024 73 T CA 0.334 62.558 62.100 0.207 0.000 1.151 73 T CB 0.783 69.772 68.868 0.201 0.000 0.987 73 T HN 0.484 nan 8.240 nan 0.000 0.535 74 P HA 0.302 nan 4.420 nan 0.000 0.284 74 P C -0.438 176.748 177.300 -0.190 0.000 1.258 74 P CA -0.726 62.208 63.100 -0.278 0.000 0.824 74 P CB 0.962 32.196 31.700 -0.777 0.000 1.038 75 S N 0.270 115.866 115.700 -0.173 0.000 2.632 75 S HA 0.144 4.614 4.470 -0.000 0.000 0.267 75 S C 1.278 175.812 174.600 -0.111 0.000 1.276 75 S CA -0.153 57.990 58.200 -0.095 0.000 0.998 75 S CB -0.231 62.926 63.200 -0.071 0.000 0.953 75 S HN 0.454 nan 8.310 nan 0.000 0.547 76 T N 0.702 115.241 114.554 -0.025 0.000 2.833 76 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 76 T C 1.611 176.231 174.700 -0.134 0.000 1.054 76 T CA 1.595 63.712 62.100 0.027 0.000 1.135 76 T CB -0.452 68.521 68.868 0.175 0.000 0.869 76 T HN 0.823 nan 8.240 nan 0.000 0.466 77 E N 0.748 120.834 120.200 -0.190 0.000 2.031 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 77 E C 2.180 178.538 176.600 -0.403 0.000 0.994 77 E CA 1.485 57.601 56.400 -0.473 0.000 0.800 77 E CB -0.163 29.422 29.700 -0.192 0.000 0.752 77 E HN 0.325 nan 8.360 nan 0.000 0.447 78 T N 0.657 115.045 114.554 -0.276 0.000 2.737 78 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 78 T C 1.748 176.281 174.700 -0.277 0.000 1.040 78 T CA 1.397 63.324 62.100 -0.288 0.000 1.142 78 T CB -0.317 68.319 68.868 -0.386 0.000 0.861 78 T HN 0.370 nan 8.240 nan 0.000 0.456 79 A N 1.201 123.879 122.820 -0.236 0.000 1.898 79 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 79 A C 2.654 180.241 177.584 0.005 0.000 1.181 79 A CA 1.759 53.726 52.037 -0.117 0.000 0.620 79 A CB -1.065 17.927 19.000 -0.013 0.000 0.819 79 A HN 0.511 nan 8.150 nan 0.000 0.442 80 A N -0.885 121.855 122.820 -0.134 0.000 1.902 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 80 A C 2.459 180.000 177.584 -0.073 0.000 1.181 80 A CA 2.128 54.091 52.037 -0.123 0.000 0.623 80 A CB -0.992 17.640 19.000 -0.613 0.000 0.818 80 A HN 0.503 nan 8.150 nan 0.000 0.443 81 S N -0.770 114.824 115.700 -0.177 0.000 2.383 81 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 81 S C 1.884 176.426 174.600 -0.098 0.000 1.030 81 S CA 1.654 59.770 58.200 -0.140 0.000 1.002 81 S CB -0.423 62.673 63.200 -0.173 0.000 0.829 81 S HN 0.326 nan 8.310 nan 0.000 0.467 82 V N 0.836 120.676 119.914 -0.123 0.000 2.323 82 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 82 V C 2.002 178.041 176.094 -0.091 0.000 1.041 82 V CA 1.619 63.819 62.300 -0.167 0.000 1.025 82 V CB -0.874 30.793 31.823 -0.260 0.000 0.656 82 V HN 0.432 nan 8.190 nan 0.000 0.451 83 F N 1.000 120.922 119.950 -0.048 0.000 2.065 83 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 83 F C 2.550 178.352 175.800 0.003 0.000 1.112 83 F CA 2.213 60.210 58.000 -0.005 0.000 1.212 83 F CB -0.541 38.459 39.000 0.001 0.000 0.975 83 F HN 0.040 nan 8.300 nan 0.000 0.476 84 K N 0.590 121.104 120.400 0.189 0.000 2.032 84 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 84 K C 2.063 178.724 176.600 0.102 0.000 1.048 84 K CA 1.987 58.338 56.287 0.108 0.000 0.927 84 K CB -0.411 32.099 32.500 0.018 0.000 0.712 84 K HN 0.147 nan 8.250 nan 0.000 0.441 85 E N 0.979 121.207 120.200 0.046 0.000 2.070 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 85 E C 2.141 178.795 176.600 0.090 0.000 1.004 85 E CA 1.431 57.858 56.400 0.046 0.000 0.805 85 E CB -0.262 29.421 29.700 -0.028 0.000 0.744 85 E HN 0.367 nan 8.360 nan 0.000 0.451 86 L N -0.710 120.556 121.223 0.072 0.000 2.017 86 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 86 L C 2.606 179.540 176.870 0.108 0.000 1.073 86 L CA 1.260 56.150 54.840 0.082 0.000 0.745 86 L CB -0.458 41.646 42.059 0.075 0.000 0.894 86 L HN 0.303 nan 8.230 nan 0.000 0.432 87 C N -1.416 117.970 119.300 0.143 0.000 2.429 87 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 87 C C 2.730 177.797 174.990 0.128 0.000 1.262 87 C CA 0.467 59.565 59.018 0.133 0.000 1.733 87 C CB -0.807 27.023 27.740 0.150 0.000 2.010 87 C HN 0.513 nan 8.230 nan 0.000 0.483 88 Y N 1.913 122.233 120.300 0.033 0.000 2.163 88 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 88 Y C 2.445 178.355 175.900 0.016 0.000 1.136 88 Y CA 2.079 60.191 58.100 0.020 0.000 1.147 88 Y CB -0.269 38.196 38.460 0.008 0.000 0.987 88 Y HN 0.188 nan 8.280 nan 0.000 0.509 89 E N 0.357 120.628 120.200 0.119 0.000 2.265 89 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 89 E C 0.575 177.144 176.600 -0.051 0.000 0.996 89 E CA 1.137 57.550 56.400 0.022 0.000 0.832 89 E CB -0.155 29.602 29.700 0.095 0.000 0.756 89 E HN 0.453 nan 8.360 nan 0.000 0.491 90 N N -0.194 118.488 118.700 -0.029 0.000 2.351 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.254 90 N C 0.505 175.992 175.510 -0.039 0.000 1.241 90 N CA 0.071 53.105 53.050 -0.027 0.000 0.883 90 N CB 0.606 39.099 38.487 0.009 0.000 1.202 90 N HN 0.227 nan 8.380 nan 0.000 0.512 91 K N -0.354 119.993 120.400 -0.088 0.000 2.218 91 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 91 K C 0.311 176.879 176.600 -0.053 0.000 1.046 91 K CA 0.971 57.214 56.287 -0.074 0.000 0.933 91 K CB 0.107 32.521 32.500 -0.143 0.000 0.728 91 K HN -0.039 nan 8.250 nan 0.000 0.454 95 L N 0.714 121.944 121.223 0.010 0.000 2.370 95 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 95 L C -0.321 176.564 176.870 0.025 0.000 1.002 95 L CA -0.391 54.463 54.840 0.024 0.000 0.818 95 L CB 2.427 44.507 42.059 0.036 0.000 1.325 95 L HN -0.161 nan 8.230 nan 0.000 0.418 96 T N 1.796 116.369 114.554 0.031 0.000 3.226 96 T HA 0.633 4.983 4.350 -0.000 0.000 0.378 96 T C -0.629 174.094 174.700 0.038 0.000 1.380 96 T CA -0.428 61.690 62.100 0.030 0.000 1.396 96 T CB 0.949 69.833 68.868 0.026 0.000 1.044 96 T HN 0.601 nan 8.240 nan 0.000 0.586 97 A N 1.461 124.307 122.820 0.044 0.000 2.381 97 A HA 0.845 5.165 4.320 -0.000 0.000 0.299 97 A C 0.080 177.689 177.584 0.041 0.000 1.049 97 A CA -0.880 51.186 52.037 0.049 0.000 0.715 97 A CB 1.385 20.427 19.000 0.071 0.000 1.222 97 A HN 0.710 nan 8.150 nan 0.000 0.428 98 G N 1.740 110.556 108.800 0.027 0.000 2.533 98 G HA2 0.579 4.539 3.960 -0.000 0.000 0.310 98 G HA3 0.579 4.539 3.960 -0.000 0.000 0.310 98 G C -0.809 174.084 174.900 -0.012 0.000 1.266 98 G CA -0.253 44.858 45.100 0.018 0.000 0.967 98 G HN 0.634 nan 8.290 nan 0.000 0.493 99 I N 2.327 122.870 120.570 -0.045 0.000 2.509 99 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 99 I C -0.365 175.671 176.117 -0.134 0.000 1.020 99 I CA -0.874 60.343 61.300 -0.138 0.000 1.088 99 I CB 2.470 40.282 38.000 -0.313 0.000 1.267 99 I HN 0.228 nan 8.210 nan 0.000 0.430 100 I N 6.139 126.637 120.570 -0.120 0.000 2.377 100 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 100 I C -0.717 175.353 176.117 -0.078 0.000 0.987 100 I CA -0.864 60.401 61.300 -0.059 0.000 1.185 100 I CB 1.874 39.867 38.000 -0.011 0.000 1.341 100 I HN 0.139 nan 8.210 nan 0.000 0.455 101 V N 5.549 125.459 119.914 -0.006 0.000 2.409 101 V HA 0.742 4.862 4.120 -0.000 0.000 0.291 101 V C 0.040 176.247 176.094 0.188 0.000 1.020 101 V CA -0.429 61.909 62.300 0.064 0.000 0.848 101 V CB 1.417 33.291 31.823 0.085 0.000 0.990 101 V HN 0.842 nan 8.190 nan 0.000 0.430 102 A N 3.562 126.501 122.820 0.199 0.000 2.414 102 A HA 1.013 5.333 4.320 -0.000 0.000 0.306 102 A C -0.081 177.653 177.584 0.249 0.000 1.054 102 A CA -0.155 52.003 52.037 0.201 0.000 0.724 102 A CB 2.044 21.138 19.000 0.156 0.000 1.267 102 A HN 1.224 nan 8.150 nan 0.000 0.418 103 G N -0.338 108.599 108.800 0.229 0.000 2.720 103 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 103 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 103 G C -1.837 173.186 174.900 0.205 0.000 1.437 103 G CA -0.443 44.806 45.100 0.248 0.000 0.886 103 G HN 0.974 nan 8.290 nan 0.000 0.509 104 Y N 1.360 121.731 120.300 0.118 0.000 2.330 104 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 104 Y C 0.266 176.211 175.900 0.076 0.000 1.036 104 Y CA -0.021 58.118 58.100 0.064 0.000 1.125 104 Y CB 2.081 40.564 38.460 0.038 0.000 1.194 104 Y HN 0.718 nan 8.280 nan 0.000 0.469 105 D N 1.083 120.971 120.400 -0.853 0.000 3.505 105 D HA 0.146 4.786 4.640 -0.000 0.000 0.197 105 D C 0.348 176.078 176.300 -0.950 0.000 1.138 105 D CA 0.578 54.227 54.000 -0.584 0.000 1.372 105 D CB 0.372 41.007 40.800 -0.275 0.000 0.945 105 D HN 0.663 nan 8.370 nan 0.000 0.175 106 N N 0.478 119.103 118.700 -0.126 0.000 2.743 106 N HA -0.388 4.352 4.740 -0.000 0.000 0.237 106 N C 0.743 176.165 175.510 -0.146 0.000 1.049 106 N CA 1.851 54.837 53.050 -0.107 0.000 1.006 106 N CB -0.529 37.913 38.487 -0.075 0.000 1.135 106 N HN 0.602 nan 8.380 nan 0.000 0.605 107 K N -1.331 118.902 120.400 -0.278 0.000 4.636 107 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 107 K C 0.316 176.779 176.600 -0.227 0.000 0.939 107 K CA 1.981 58.114 56.287 -0.257 0.000 0.667 107 K CB -1.649 30.813 32.500 -0.063 0.000 0.733 107 K HN 0.338 nan 8.250 nan 0.000 0.724 108 G N 1.431 110.191 108.800 -0.066 0.000 2.416 108 G HA2 0.601 4.561 3.960 -0.000 0.000 0.329 108 G HA3 0.601 4.561 3.960 -0.000 0.000 0.329 108 G C -1.373 173.518 174.900 -0.015 0.000 1.173 108 G CA -0.330 44.765 45.100 -0.008 0.000 0.929 108 G HN 0.446 nan 8.290 nan 0.000 0.475 109 E N 0.091 120.299 120.200 0.012 0.000 2.331 109 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 109 E C -1.433 175.133 176.600 -0.056 0.000 0.895 109 E CA -0.740 55.632 56.400 -0.046 0.000 0.753 109 E CB 3.205 32.918 29.700 0.022 0.000 1.216 109 E HN 0.263 nan 8.360 nan 0.000 0.434 110 V N 2.875 122.640 119.914 -0.247 0.000 2.577 110 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 110 V C -1.571 174.266 176.094 -0.428 0.000 1.042 110 V CA -0.790 61.402 62.300 -0.180 0.000 0.872 110 V CB 1.047 32.825 31.823 -0.074 0.000 0.998 110 V HN 0.573 nan 8.190 nan 0.000 0.423 111 Y N 1.704 122.009 120.300 0.009 0.000 2.350 111 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 111 Y C 0.450 176.344 175.900 -0.009 0.000 0.961 111 Y CA -0.580 57.521 58.100 0.002 0.000 1.100 111 Y CB 2.284 40.744 38.460 0.000 0.000 1.179 111 Y HN 0.530 nan 8.280 nan 0.000 0.454 112 T N 4.860 119.488 114.554 0.123 0.000 2.797 112 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 112 T C -0.750 174.028 174.700 0.130 0.000 0.991 112 T CA -0.496 61.656 62.100 0.086 0.000 0.979 112 T CB 0.175 69.071 68.868 0.046 0.000 0.943 112 T HN 0.540 nan 8.240 nan 0.000 0.444 113 I N 8.611 129.226 120.570 0.074 0.000 2.428 113 I HA 0.330 4.500 4.170 -0.000 0.000 0.279 113 I C -1.973 174.194 176.117 0.083 0.000 1.040 113 I CA -2.245 59.103 61.300 0.080 0.000 1.171 113 I CB 1.792 39.815 38.000 0.038 0.000 1.312 113 I HN 0.463 nan 8.210 nan 0.000 0.470 114 P HA 0.092 nan 4.420 nan 0.000 0.277 114 P C 0.899 178.251 177.300 0.087 0.000 1.276 114 P CA -0.485 62.675 63.100 0.099 0.000 0.788 114 P CB 1.374 33.146 31.700 0.120 0.000 1.114 115 L N 0.608 121.870 121.223 0.065 0.000 2.081 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 115 L C 2.713 179.621 176.870 0.064 0.000 1.080 115 L CA 2.546 57.419 54.840 0.055 0.000 0.754 115 L CB -2.051 40.031 42.059 0.037 0.000 0.893 115 L HN 0.598 nan 8.230 nan 0.000 0.433 116 G N -1.951 106.898 108.800 0.082 0.000 2.471 116 G HA2 0.145 4.105 3.960 -0.000 0.000 0.219 116 G HA3 0.145 4.105 3.960 -0.000 0.000 0.219 116 G C 1.242 176.228 174.900 0.143 0.000 1.125 116 G CA 0.711 45.868 45.100 0.094 0.000 0.775 116 G HN 0.682 nan 8.290 nan 0.000 0.548 117 G N -0.657 108.234 108.800 0.151 0.000 2.134 117 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 117 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 117 G C 0.502 175.504 174.900 0.170 0.000 0.993 117 G CA 0.689 45.905 45.100 0.194 0.000 0.669 117 G HN 1.412 nan 8.290 nan 0.000 0.519 118 S N -1.149 114.620 115.700 0.115 0.000 2.669 118 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 118 S C 0.132 174.648 174.600 -0.139 0.000 1.225 118 S CA -0.126 58.060 58.200 -0.024 0.000 0.991 118 S CB 2.592 65.803 63.200 0.019 0.000 0.987 118 S HN 1.263 nan 8.310 nan 0.000 0.552 119 V N 1.498 121.195 119.914 -0.362 0.000 2.735 119 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 119 V C -0.879 174.866 176.094 -0.582 0.000 1.061 119 V CA -0.707 61.424 62.300 -0.282 0.000 0.913 119 V CB 1.484 33.245 31.823 -0.103 0.000 1.005 119 V HN 0.974 nan 8.190 nan 0.000 0.428 120 H N 2.566 121.683 119.070 0.078 0.000 2.782 120 H HA 0.438 4.994 4.556 -0.000 0.000 0.347 120 H C -0.902 174.429 175.328 0.004 0.000 1.038 120 H CA -0.716 55.352 56.048 0.032 0.000 1.255 120 H CB 2.648 32.406 29.762 -0.008 0.000 1.623 120 H HN 0.648 nan 8.280 nan 0.000 0.525 121 K N 4.364 124.787 120.400 0.039 0.000 2.211 121 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 121 K C -1.126 175.376 176.600 -0.163 0.000 1.024 121 K CA -0.386 55.771 56.287 -0.216 0.000 0.887 121 K CB 0.640 32.987 32.500 -0.255 0.000 1.084 121 K HN 0.464 nan 8.250 nan 0.000 0.463 122 L N 4.074 125.167 121.223 -0.217 0.000 2.403 122 L HA 0.443 4.783 4.340 -0.000 0.000 0.253 122 L C -2.106 174.667 176.870 -0.161 0.000 1.045 122 L CA -2.179 52.555 54.840 -0.177 0.000 0.845 122 L CB 1.877 43.798 42.059 -0.231 0.000 1.447 122 L HN 0.425 nan 8.230 nan 0.000 0.411 123 P HA -0.063 nan 4.420 nan 0.000 0.221 123 P C -1.276 176.004 177.300 -0.033 0.000 1.150 123 P CA 1.195 64.306 63.100 0.018 0.000 0.800 123 P CB 0.101 31.906 31.700 0.176 0.000 0.787 124 Y N -3.928 116.161 120.300 -0.351 0.000 2.662 124 Y HA 0.701 5.251 4.550 -0.000 0.000 0.334 124 Y C -2.107 173.655 175.900 -0.231 0.000 1.185 124 Y CA -1.984 55.925 58.100 -0.319 0.000 1.074 124 Y CB 0.406 38.512 38.460 -0.590 0.000 1.330 124 Y HN -0.143 nan 8.280 nan 0.000 0.458 125 A N 3.218 125.934 122.820 -0.174 0.000 2.520 125 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 125 A C -1.370 176.168 177.584 -0.077 0.000 1.051 125 A CA -0.565 51.319 52.037 -0.255 0.000 0.690 125 A CB 1.158 20.056 19.000 -0.170 0.000 1.281 125 A HN 1.314 nan 8.150 nan 0.000 0.402 126 I N -1.185 119.301 120.570 -0.140 0.000 2.797 126 I HA 1.010 5.180 4.170 -0.000 0.000 0.307 126 I C -0.068 175.991 176.117 -0.096 0.000 1.033 126 I CA -0.999 60.236 61.300 -0.108 0.000 1.071 126 I CB 2.182 40.066 38.000 -0.194 0.000 1.255 126 I HN 1.163 nan 8.210 nan 0.000 0.445 127 A N 2.354 125.144 122.820 -0.050 0.000 2.586 127 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 127 A C -0.324 177.262 177.584 0.002 0.000 1.062 127 A CA -0.149 51.882 52.037 -0.011 0.000 0.666 127 A CB 0.737 19.734 19.000 -0.004 0.000 1.281 127 A HN 2.305 nan 8.150 nan 0.000 0.421 128 G N -0.620 108.188 108.800 0.014 0.000 2.612 128 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 128 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 128 G C 0.849 175.756 174.900 0.012 0.000 1.274 128 G CA 0.435 45.545 45.100 0.017 0.000 0.849 128 G HN 2.295 nan 8.290 nan 0.000 0.595 129 S N -0.575 115.135 115.700 0.017 0.000 2.368 129 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 129 S C 2.652 177.237 174.600 -0.024 0.000 1.044 129 S CA 2.456 60.658 58.200 0.003 0.000 1.062 129 S CB -0.901 62.328 63.200 0.049 0.000 0.931 129 S HN 2.322 nan 8.310 nan 0.000 0.440 130 G N 1.646 110.489 108.800 0.072 0.000 2.470 130 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 130 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 130 G C 1.666 176.612 174.900 0.077 0.000 1.121 130 G CA 1.187 46.389 45.100 0.170 0.000 0.766 130 G HN 0.821 nan 8.290 nan 0.000 0.553 131 S N 1.277 116.984 115.700 0.012 0.000 2.400 131 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 131 S C 2.445 177.101 174.600 0.093 0.000 1.025 131 S CA 2.295 60.497 58.200 0.003 0.000 0.993 131 S CB -1.193 62.000 63.200 -0.012 0.000 0.808 131 S HN 0.562 nan 8.310 nan 0.000 0.478 132 T N -0.500 114.059 114.554 0.008 0.000 2.759 132 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 132 T C 1.377 176.086 174.700 0.016 0.000 1.042 132 T CA 1.175 63.280 62.100 0.008 0.000 1.140 132 T CB -0.980 67.642 68.868 -0.410 0.000 0.864 132 T HN 0.386 nan 8.240 nan 0.000 0.455 133 F N 2.085 122.144 119.950 0.181 0.000 2.604 133 F HA 0.304 4.831 4.527 -0.000 0.000 0.298 133 F C 1.904 177.799 175.800 0.158 0.000 1.131 133 F CA -0.442 57.634 58.000 0.126 0.000 1.457 133 F CB -0.622 38.467 39.000 0.148 0.000 1.095 133 F HN 0.394 nan 8.300 nan 0.000 0.574 134 I N -5.492 115.259 120.570 0.302 0.000 3.936 134 I HA 0.169 4.339 4.170 -0.000 0.000 0.330 134 I C 1.297 177.546 176.117 0.220 0.000 1.509 134 I CA -0.209 61.235 61.300 0.240 0.000 1.126 134 I CB -0.750 37.323 38.000 0.122 0.000 1.115 134 I HN -0.120 nan 8.210 nan 0.000 0.424 135 Y N 2.717 123.108 120.300 0.152 0.000 2.114 135 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 135 Y C 2.735 178.741 175.900 0.177 0.000 1.143 135 Y CA 2.498 60.683 58.100 0.142 0.000 1.135 135 Y CB -0.509 37.992 38.460 0.068 0.000 0.980 135 Y HN 0.310 nan 8.280 nan 0.000 0.499 136 G N -1.477 107.519 108.800 0.326 0.000 2.421 136 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.216 136 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.216 136 G C 1.532 176.572 174.900 0.232 0.000 1.171 136 G CA 1.075 46.316 45.100 0.236 0.000 0.775 136 G HN 0.481 nan 8.290 nan 0.000 0.543 137 Y N 0.997 121.393 120.300 0.160 0.000 2.070 137 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 137 Y C 3.010 179.023 175.900 0.188 0.000 1.148 137 Y CA 1.974 60.165 58.100 0.152 0.000 1.125 137 Y CB -0.644 37.899 38.460 0.137 0.000 0.975 137 Y HN 0.249 nan 8.280 nan 0.000 0.492 138 C N 0.246 119.800 119.300 0.423 0.000 2.413 138 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 138 C C 2.432 177.625 174.990 0.337 0.000 1.265 138 C CA 1.517 60.784 59.018 0.416 0.000 1.752 138 C CB -1.348 26.594 27.740 0.336 0.000 1.998 138 C HN 0.716 nan 8.230 nan 0.000 0.489 139 D N 0.361 120.934 120.400 0.288 0.000 2.178 139 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 139 D C 2.149 178.535 176.300 0.143 0.000 0.974 139 D CA 1.003 55.164 54.000 0.267 0.000 0.841 139 D CB -0.002 40.937 40.800 0.231 0.000 0.953 139 D HN 0.285 nan 8.370 nan 0.000 0.478 140 K N -0.269 120.162 120.400 0.052 0.000 2.426 140 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 140 K C 0.699 177.223 176.600 -0.127 0.000 1.028 140 K CA 0.356 56.618 56.287 -0.041 0.000 1.047 140 K CB 0.191 32.649 32.500 -0.069 0.000 0.821 140 K HN 0.236 nan 8.250 nan 0.000 0.513 141 N N -0.713 117.909 118.700 -0.130 0.000 2.257 141 N HA 0.044 4.784 4.740 -0.000 0.000 0.200 141 N C -0.207 175.097 175.510 -0.342 0.000 1.163 141 N CA -0.315 52.627 53.050 -0.179 0.000 0.891 141 N CB 0.420 38.792 38.487 -0.192 0.000 1.067 141 N HN -0.032 nan 8.380 nan 0.000 0.497 142 F N 2.331 121.939 119.950 -0.570 0.000 2.459 142 F HA 0.390 4.917 4.527 -0.000 0.000 0.346 142 F C 0.105 175.592 175.800 -0.523 0.000 1.128 142 F CA -0.192 57.185 58.000 -1.038 0.000 1.268 142 F CB 0.515 38.883 39.000 -1.053 0.000 1.161 142 F HN -0.218 nan 8.300 nan 0.000 0.583 143 R N 3.334 122.787 120.500 -1.745 0.000 2.707 143 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 143 R C -1.311 174.107 176.300 -1.470 0.000 1.011 143 R CA -1.084 54.313 56.100 -1.171 0.000 0.893 143 R CB 2.034 31.962 30.300 -0.619 0.000 1.233 143 R HN 0.644 nan 8.270 nan 0.000 0.464 144 E N 0.935 120.685 120.200 -0.750 0.000 2.301 144 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 144 E C -0.611 175.874 176.600 -0.192 0.000 1.030 144 E CA -0.186 55.995 56.400 -0.364 0.000 0.852 144 E CB 0.687 30.334 29.700 -0.088 0.000 1.060 144 E HN 0.548 nan 8.360 nan 0.000 0.401 145 N N 1.902 120.576 118.700 -0.043 0.000 2.756 145 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 145 N C -0.689 174.835 175.510 0.023 0.000 1.062 145 N CA -0.116 52.952 53.050 0.031 0.000 0.696 145 N CB -0.859 37.631 38.487 0.005 0.000 0.946 145 N HN 0.395 nan 8.380 nan 0.000 0.548 146 M N 0.302 119.908 119.600 0.009 0.000 2.202 146 M HA 0.188 4.668 4.480 -0.000 0.000 0.316 146 M C 1.268 177.589 176.300 0.035 0.000 1.138 146 M CA -0.178 55.090 55.300 -0.054 0.000 1.151 146 M CB 0.644 33.151 32.600 -0.155 0.000 1.422 146 M HN 0.269 nan 8.290 nan 0.000 0.471 147 S N 0.132 115.797 115.700 -0.059 0.000 2.655 147 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 147 S C 0.821 175.202 174.600 -0.365 0.000 1.240 147 S CA -0.738 57.419 58.200 -0.071 0.000 0.986 147 S CB 1.040 64.207 63.200 -0.055 0.000 0.985 147 S HN 0.816 nan 8.310 nan 0.000 0.562 148 K N 0.715 120.880 120.400 -0.393 0.000 2.074 148 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 148 K C 1.736 178.106 176.600 -0.384 0.000 1.048 148 K CA 2.071 57.980 56.287 -0.629 0.000 0.926 148 K CB -0.368 31.989 32.500 -0.239 0.000 0.713 148 K HN 0.782 nan 8.250 nan 0.000 0.444 149 E N 0.619 120.695 120.200 -0.208 0.000 2.047 149 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 149 E C 1.951 178.487 176.600 -0.107 0.000 0.987 149 E CA 1.459 57.785 56.400 -0.125 0.000 0.799 149 E CB -0.070 29.585 29.700 -0.074 0.000 0.752 149 E HN 0.388 nan 8.360 nan 0.000 0.449 150 E N 0.421 120.549 120.200 -0.119 0.000 2.070 150 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 150 E C 2.096 178.666 176.600 -0.051 0.000 1.004 150 E CA 1.692 58.039 56.400 -0.088 0.000 0.805 150 E CB -0.234 29.396 29.700 -0.117 0.000 0.744 150 E HN 0.210 nan 8.360 nan 0.000 0.451 151 T N 0.668 115.137 114.554 -0.141 0.000 2.821 151 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 151 T C 2.052 176.765 174.700 0.021 0.000 1.046 151 T CA 0.821 62.886 62.100 -0.058 0.000 1.139 151 T CB -0.066 68.621 68.868 -0.302 0.000 0.871 151 T HN -0.022 nan 8.240 nan 0.000 0.454 152 V N 1.807 121.679 119.914 -0.070 0.000 2.515 152 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 152 V C 2.211 178.336 176.094 0.051 0.000 1.058 152 V CA 1.475 63.761 62.300 -0.024 0.000 1.064 152 V CB -0.451 31.337 31.823 -0.059 0.000 0.675 152 V HN 0.405 nan 8.190 nan 0.000 0.461 153 D N -0.394 120.060 120.400 0.090 0.000 2.091 153 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 153 D C 1.874 178.359 176.300 0.309 0.000 0.980 153 D CA 1.040 55.162 54.000 0.203 0.000 0.831 153 D CB -0.337 40.541 40.800 0.130 0.000 0.987 153 D HN 0.391 nan 8.370 nan 0.000 0.460 154 F N 1.777 121.768 119.950 0.067 0.000 2.087 154 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 154 F C 2.124 178.008 175.800 0.140 0.000 1.100 154 F CA 1.279 59.336 58.000 0.094 0.000 1.226 154 F CB -0.438 38.582 39.000 0.034 0.000 0.983 154 F HN -0.099 nan 8.300 nan 0.000 0.479 155 I N -0.096 120.459 120.570 -0.025 0.000 2.252 155 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 155 I C 2.514 178.566 176.117 -0.108 0.000 1.102 155 I CA 1.510 62.718 61.300 -0.154 0.000 1.385 155 I CB -0.570 37.413 38.000 -0.028 0.000 1.064 155 I HN 0.110 nan 8.210 nan 0.000 0.414 156 K N 0.325 120.715 120.400 -0.018 0.000 2.063 156 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 156 K C 2.114 178.624 176.600 -0.149 0.000 1.048 156 K CA 1.762 58.008 56.287 -0.068 0.000 0.928 156 K CB -0.056 32.415 32.500 -0.048 0.000 0.713 156 K HN 0.321 nan 8.250 nan 0.000 0.442 157 H N -0.524 118.478 119.070 -0.113 0.000 2.276 157 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 157 H C 2.299 177.423 175.328 -0.339 0.000 1.073 157 H CA 1.840 57.788 56.048 -0.167 0.000 1.311 157 H CB -0.406 29.339 29.762 -0.029 0.000 1.379 157 H HN 0.113 nan 8.280 nan 0.000 0.494 158 S N 0.425 115.969 115.700 -0.260 0.000 2.378 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 158 S C 2.238 176.694 174.600 -0.239 0.000 1.052 158 S CA 1.583 59.562 58.200 -0.369 0.000 1.084 158 S CB -0.492 62.469 63.200 -0.399 0.000 0.950 158 S HN 0.247 nan 8.310 nan 0.000 0.440 159 L N 1.522 122.634 121.223 -0.186 0.000 2.156 159 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 159 L C 2.761 179.555 176.870 -0.127 0.000 1.095 159 L CA 1.236 56.002 54.840 -0.123 0.000 0.770 159 L CB -0.789 41.210 42.059 -0.100 0.000 0.914 159 L HN 0.449 nan 8.230 nan 0.000 0.439 160 S N -0.939 114.656 115.700 -0.174 0.000 2.382 160 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 160 S C 1.961 176.443 174.600 -0.197 0.000 1.027 160 S CA 0.783 58.870 58.200 -0.189 0.000 0.991 160 S CB -0.266 62.791 63.200 -0.237 0.000 0.823 160 S HN 0.374 nan 8.310 nan 0.000 0.469 161 Q N 1.601 121.282 119.800 -0.199 0.000 1.990 161 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 161 Q C 2.756 178.740 176.000 -0.027 0.000 0.980 161 Q CA 1.775 57.489 55.803 -0.148 0.000 0.832 161 Q CB -1.173 27.486 28.738 -0.131 0.000 0.897 161 Q HN 0.694 nan 8.270 nan 0.000 0.427 162 A N 1.047 123.898 122.820 0.051 0.000 1.917 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 162 A C 2.162 179.809 177.584 0.105 0.000 1.182 162 A CA 1.427 53.575 52.037 0.185 0.000 0.633 162 A CB -0.819 18.259 19.000 0.130 0.000 0.819 162 A HN 0.367 nan 8.150 nan 0.000 0.448 163 I N -0.835 119.724 120.570 -0.018 0.000 2.361 163 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 163 I C 2.524 178.560 176.117 -0.134 0.000 1.133 163 I CA 1.794 63.060 61.300 -0.055 0.000 1.413 163 I CB -0.267 37.680 38.000 -0.088 0.000 1.073 163 I HN 0.465 nan 8.210 nan 0.000 0.424 164 K N 0.811 121.054 120.400 -0.262 0.000 1.985 164 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 164 K C 2.014 178.278 176.600 -0.559 0.000 1.047 164 K CA 2.031 58.006 56.287 -0.520 0.000 0.932 164 K CB -0.290 31.702 32.500 -0.846 0.000 0.716 164 K HN 0.254 nan 8.250 nan 0.000 0.439 165 W N 0.816 121.978 121.300 -0.230 0.000 2.453 165 W HA 0.004 4.664 4.660 -0.000 0.000 0.289 165 W C 0.444 176.708 176.519 -0.425 0.000 1.215 165 W CA -0.327 56.738 57.345 -0.467 0.000 1.297 165 W CB -0.047 28.886 29.460 -0.878 0.000 1.113 165 W HN 0.153 nan 8.180 nan 0.000 0.551 166 D N -0.485 119.965 120.400 0.082 0.000 2.313 166 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 166 D C 1.367 177.740 176.300 0.121 0.000 1.142 166 D CA 0.152 54.309 54.000 0.262 0.000 0.847 166 D CB 1.426 42.514 40.800 0.479 0.000 1.082 166 D HN 0.036 nan 8.370 nan 0.000 0.480 167 G N 1.994 110.856 108.800 0.103 0.000 2.534 167 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 167 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 167 G C 1.165 176.094 174.900 0.050 0.000 1.128 167 G CA 0.105 45.236 45.100 0.052 0.000 0.784 167 G HN 0.494 nan 8.290 nan 0.000 0.542 168 S N 0.214 115.962 115.700 0.081 0.000 2.650 168 S HA 0.256 4.726 4.470 -0.000 0.000 0.219 168 S C 0.638 175.265 174.600 0.045 0.000 0.960 168 S CA -0.099 58.136 58.200 0.059 0.000 0.925 168 S CB 0.190 63.433 63.200 0.072 0.000 0.775 168 S HN 0.219 nan 8.310 nan 0.000 0.525 169 S N -0.001 115.726 115.700 0.046 0.000 2.568 169 S HA 0.880 5.350 4.470 -0.000 0.000 0.293 169 S C 0.247 174.843 174.600 -0.008 0.000 1.089 169 S CA -0.462 57.753 58.200 0.025 0.000 0.945 169 S CB 2.162 65.392 63.200 0.050 0.000 1.077 169 S HN 0.520 nan 8.310 nan 0.000 0.485 170 G N -0.348 108.438 108.800 -0.023 0.000 2.351 170 G HA2 0.561 4.521 3.960 -0.000 0.000 0.279 170 G HA3 0.561 4.521 3.960 -0.000 0.000 0.279 170 G C 0.009 174.882 174.900 -0.045 0.000 1.297 170 G CA 0.328 45.401 45.100 -0.045 0.000 0.886 170 G HN 1.736 nan 8.290 nan 0.000 0.493 171 G N -1.793 106.975 108.800 -0.053 0.000 2.509 171 G HA2 0.301 4.261 3.960 -0.000 0.000 0.256 171 G HA3 0.301 4.261 3.960 -0.000 0.000 0.256 171 G C 0.723 175.594 174.900 -0.048 0.000 1.152 171 G CA 1.597 46.669 45.100 -0.048 0.000 0.951 171 G HN 2.378 nan 8.290 nan 0.000 0.559 172 V N -0.948 118.943 119.914 -0.039 0.000 2.850 172 V HA 0.833 4.953 4.120 -0.000 0.000 0.315 172 V C 0.740 176.811 176.094 -0.038 0.000 1.064 172 V CA -1.133 61.143 62.300 -0.040 0.000 0.979 172 V CB 1.666 33.471 31.823 -0.031 0.000 1.039 172 V HN 0.915 nan 8.190 nan 0.000 0.452 173 I N 2.805 123.347 120.570 -0.045 0.000 2.353 173 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 173 I C 0.384 176.481 176.117 -0.034 0.000 0.992 173 I CA -0.397 60.877 61.300 -0.044 0.000 1.268 173 I CB 1.239 39.203 38.000 -0.061 0.000 1.387 173 I HN 0.654 nan 8.210 nan 0.000 0.478 174 R N 6.695 127.182 120.500 -0.023 0.000 2.637 174 R HA 0.769 5.109 4.340 -0.000 0.000 0.291 174 R C -0.943 175.341 176.300 -0.026 0.000 0.963 174 R CA -0.751 55.338 56.100 -0.018 0.000 0.901 174 R CB 2.445 32.746 30.300 0.002 0.000 1.160 174 R HN 0.550 nan 8.270 nan 0.000 0.457 175 M N 1.304 120.879 119.600 -0.042 0.000 2.658 175 M HA 0.518 4.998 4.480 -0.000 0.000 0.295 175 M C -1.296 174.938 176.300 -0.110 0.000 1.248 175 M CA -1.114 54.152 55.300 -0.057 0.000 0.843 175 M CB 2.945 35.517 32.600 -0.046 0.000 1.749 175 M HN 0.217 nan 8.290 nan 0.000 0.464 176 V N 2.147 121.969 119.914 -0.154 0.000 2.532 176 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 176 V C -0.859 175.103 176.094 -0.221 0.000 1.036 176 V CA -0.783 61.336 62.300 -0.302 0.000 0.876 176 V CB 2.084 33.544 31.823 -0.604 0.000 1.012 176 V HN 0.621 nan 8.190 nan 0.000 0.432 177 V N 6.310 126.128 119.914 -0.160 0.000 2.465 177 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 177 V C -0.400 175.640 176.094 -0.090 0.000 1.045 177 V CA -0.499 61.773 62.300 -0.047 0.000 0.938 177 V CB 1.443 33.267 31.823 0.001 0.000 0.986 177 V HN 0.533 nan 8.190 nan 0.000 0.467 178 L N 5.829 127.035 121.223 -0.028 0.000 2.345 178 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 178 L C 0.232 177.001 176.870 -0.168 0.000 0.999 178 L CA 0.334 55.145 54.840 -0.050 0.000 0.849 178 L CB 1.506 43.596 42.059 0.052 0.000 1.220 178 L HN 1.012 nan 8.230 nan 0.000 0.422 179 T N -1.122 113.184 114.554 -0.413 0.000 2.778 179 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 179 T C 1.031 175.060 174.700 -1.118 0.000 1.144 179 T CA -0.094 61.458 62.100 -0.914 0.000 1.010 179 T CB 1.324 69.961 68.868 -0.386 0.000 1.325 179 T HN 0.277 nan 8.240 nan 0.000 0.515 180 A N 0.402 122.552 122.820 -1.117 0.000 1.978 180 A HA 0.400 4.720 4.320 -0.000 0.000 0.220 180 A C 1.623 179.093 177.584 -0.190 0.000 1.170 180 A CA 1.490 53.280 52.037 -0.412 0.000 0.636 180 A CB -1.508 17.452 19.000 -0.067 0.000 0.810 180 A HN 1.401 nan 8.150 nan 0.000 0.448 184 V N 0.719 120.632 119.914 -0.001 0.000 2.495 184 V HA 0.700 4.820 4.120 -0.000 0.000 0.298 184 V C -0.392 175.670 176.094 -0.053 0.000 1.031 184 V CA -0.551 61.730 62.300 -0.032 0.000 0.871 184 V CB 1.545 33.404 31.823 0.061 0.000 0.988 184 V HN 0.783 nan 8.190 nan 0.000 0.432 185 E N 4.034 124.172 120.200 -0.104 0.000 2.224 185 E HA 0.444 4.794 4.350 -0.000 0.000 0.265 185 E C -0.888 175.642 176.600 -0.117 0.000 0.878 185 E CA -0.915 55.437 56.400 -0.081 0.000 0.759 185 E CB 1.423 31.091 29.700 -0.054 0.000 1.164 185 E HN 0.487 nan 8.360 nan 0.000 0.414 186 R N 4.052 124.503 120.500 -0.081 0.000 2.308 186 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 186 R C -0.305 175.963 176.300 -0.054 0.000 1.053 186 R CA -0.174 55.879 56.100 -0.078 0.000 0.957 186 R CB 0.566 30.850 30.300 -0.028 0.000 1.022 186 R HN 0.559 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.189 121.223 -0.056 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502