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 3m6s_1_K DATA FIRST_RESID 2 DATA SEQUENCE TLCIGYHANN STDTVDTVLE KNVTVTHSVN LLEDKHNGKL cKLRGVAPLH DATA SEQUENCE LGKcNIAGWI LGNPEcESLS TASSWSYIVE TSSSDNGTcY PGDFIDYEEL DATA SEQUENCE REQLSSVSSF ERFEIFPKTS SWPNHDSNKG VTAAcPHAGA KSFYKNLIWL DATA SEQUENCE VKKGNSYPKL SKSYINDKGK EVLVLWGIHH PSTSADQQSL YQNADAYVFV DATA SEQUENCE GTSKYSKKFK PEIAIRPKVR DQEGRMNYYW TLVEPGDKIT FEATGNLVVP DATA SEQUENCE RYAFAMERNA GSGIIISDTP VHDcNTTcQT PKGAINTSLP FQNIHPITIG DATA SEQUENCE KcPKYVKSTK LRLATGLRNV P 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 L N 2.575 123.797 121.223 -0.001 0.000 2.341 3 L HA 0.775 5.115 4.340 0.000 0.000 0.278 3 L C -0.785 176.085 176.870 -0.001 0.000 1.005 3 L CA -0.631 54.208 54.840 -0.001 0.000 0.818 3 L CB 1.201 43.261 42.059 0.002 0.000 1.259 3 L HN 1.054 nan 8.230 nan 0.000 0.418 4 C N 4.831 124.129 119.300 -0.004 0.000 2.507 4 C HA 0.587 5.047 4.460 0.000 0.000 0.319 4 C C 0.006 174.995 174.990 -0.003 0.000 1.208 4 C CA -1.030 57.984 59.018 -0.006 0.000 1.619 4 C CB 1.402 29.131 27.740 -0.018 0.000 2.230 4 C HN 0.453 nan 8.230 nan 0.000 0.492 5 I N 2.616 123.189 120.570 0.006 0.000 2.385 5 I HA 0.734 4.904 4.170 0.000 0.000 0.294 5 I C 0.667 176.790 176.117 0.010 0.000 0.988 5 I CA 0.519 61.832 61.300 0.021 0.000 1.265 5 I CB 0.643 38.668 38.000 0.041 0.000 1.388 5 I HN 0.975 nan 8.210 nan 0.000 0.480 6 G N 5.276 114.084 108.800 0.012 0.000 2.682 6 G HA2 0.714 4.674 3.960 0.000 0.000 0.303 6 G HA3 0.714 4.674 3.960 0.000 0.000 0.303 6 G C -2.051 172.875 174.900 0.044 0.000 1.341 6 G CA -0.474 44.580 45.100 -0.078 0.000 0.784 6 G HN 0.538 nan 8.290 nan 0.000 0.497 7 Y N -2.162 118.164 120.300 0.043 0.000 2.571 7 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 7 Y C -0.412 175.545 175.900 0.095 0.000 1.076 7 Y CA -1.585 56.556 58.100 0.069 0.000 1.029 7 Y CB 0.739 39.234 38.460 0.058 0.000 1.308 7 Y HN 0.807 nan 8.280 nan 0.000 0.461 8 H N 1.555 120.753 119.070 0.214 0.000 2.972 8 H HA 0.574 5.130 4.556 0.000 0.000 0.343 8 H C -0.758 174.666 175.328 0.161 0.000 1.054 8 H CA 0.837 56.970 56.048 0.141 0.000 1.412 8 H CB 0.602 30.452 29.762 0.147 0.000 1.385 8 H HN 1.025 nan 8.280 nan 0.000 0.600 9 A N 4.350 126.879 122.820 -0.485 0.000 2.515 9 A HA 0.601 4.922 4.320 0.000 0.000 0.296 9 A C -0.902 176.305 177.584 -0.629 0.000 1.094 9 A CA -0.333 51.463 52.037 -0.400 0.000 0.718 9 A CB 1.549 20.453 19.000 -0.160 0.000 1.307 9 A HN 1.008 nan 8.150 nan 0.000 0.408 10 N N -0.293 118.197 118.700 -0.349 0.000 3.449 10 N HA 0.193 4.933 4.740 0.000 0.000 0.312 10 N C 0.073 175.516 175.510 -0.112 0.000 1.582 10 N CA -0.523 52.392 53.050 -0.225 0.000 0.850 10 N CB -0.167 38.230 38.487 -0.149 0.000 1.822 10 N HN 0.245 nan 8.380 nan 0.000 0.577 11 N N -0.010 118.650 118.700 -0.067 0.000 2.091 11 N HA -0.124 4.616 4.740 0.000 0.000 0.193 11 N C 0.033 175.512 175.510 -0.051 0.000 1.021 11 N CA 1.206 54.228 53.050 -0.046 0.000 0.862 11 N CB -0.565 37.907 38.487 -0.025 0.000 1.018 11 N HN 0.606 nan 8.380 nan 0.000 0.429 12 S N -0.927 114.730 115.700 -0.071 0.000 2.593 12 S HA -0.057 4.413 4.470 0.000 0.000 0.303 12 S C 1.047 175.619 174.600 -0.047 0.000 1.267 12 S CA 0.949 59.108 58.200 -0.068 0.000 1.047 12 S CB 0.275 63.410 63.200 -0.108 0.000 0.777 12 S HN 0.552 nan 8.310 nan 0.000 0.498 13 T N 0.219 114.753 114.554 -0.034 0.000 3.058 13 T HA 0.222 4.572 4.350 0.000 0.000 0.278 13 T C -0.407 174.282 174.700 -0.018 0.000 0.974 13 T CA -0.582 61.503 62.100 -0.024 0.000 0.893 13 T CB -0.113 68.744 68.868 -0.018 0.000 1.138 13 T HN 0.539 nan 8.240 nan 0.000 0.529 14 D N 4.181 124.570 120.400 -0.019 0.000 2.525 14 D HA 0.207 4.847 4.640 0.000 0.000 0.235 14 D C 0.596 176.891 176.300 -0.009 0.000 1.137 14 D CA 0.774 54.767 54.000 -0.011 0.000 0.868 14 D CB 1.039 41.834 40.800 -0.008 0.000 1.180 14 D HN 0.551 nan 8.370 nan 0.000 0.465 15 T N -1.899 112.652 114.554 -0.005 0.000 2.912 15 T HA 0.670 5.020 4.350 0.000 0.000 0.288 15 T C 0.125 174.824 174.700 -0.002 0.000 1.030 15 T CA -0.935 61.162 62.100 -0.005 0.000 1.020 15 T CB 1.675 70.539 68.868 -0.007 0.000 1.056 15 T HN 0.266 nan 8.240 nan 0.000 0.480 16 V N -1.487 118.426 119.914 -0.001 0.000 3.141 16 V HA 0.817 4.937 4.120 0.000 0.000 0.312 16 V C -1.493 174.598 176.094 -0.005 0.000 1.157 16 V CA -1.074 61.225 62.300 -0.001 0.000 1.041 16 V CB 2.101 33.927 31.823 0.005 0.000 1.071 16 V HN 0.888 nan 8.190 nan 0.000 0.441 17 D N 1.213 121.608 120.400 -0.007 0.000 2.269 17 D HA 0.753 5.393 4.640 0.000 0.000 0.244 17 D C -0.000 176.294 176.300 -0.009 0.000 0.992 17 D CA 0.140 54.134 54.000 -0.010 0.000 0.894 17 D CB 2.096 42.887 40.800 -0.014 0.000 1.248 17 D HN 1.132 nan 8.370 nan 0.000 0.468 18 T N -3.294 111.254 114.554 -0.011 0.000 2.888 18 T HA 0.359 4.709 4.350 0.000 0.000 0.288 18 T C 1.385 176.078 174.700 -0.012 0.000 1.063 18 T CA -0.494 61.600 62.100 -0.010 0.000 1.010 18 T CB 0.895 69.757 68.868 -0.010 0.000 1.214 18 T HN 0.076 nan 8.240 nan 0.000 0.533 19 V N 0.148 120.054 119.914 -0.012 0.000 2.469 19 V HA -0.020 4.100 4.120 0.000 0.000 0.251 19 V C 2.114 178.201 176.094 -0.012 0.000 1.064 19 V CA 1.501 63.793 62.300 -0.013 0.000 1.066 19 V CB -1.407 30.409 31.823 -0.012 0.000 0.667 19 V HN 0.778 nan 8.190 nan 0.000 0.461 20 L N -0.574 120.642 121.223 -0.011 0.000 2.416 20 L HA 0.387 4.727 4.340 0.000 0.000 0.216 20 L C 1.168 178.032 176.870 -0.010 0.000 1.098 20 L CA 0.632 55.465 54.840 -0.010 0.000 0.840 20 L CB 0.034 42.087 42.059 -0.010 0.000 0.981 20 L HN 0.452 nan 8.230 nan 0.000 0.462 21 E N 0.082 120.275 120.200 -0.011 0.000 2.343 21 E HA 0.348 4.698 4.350 0.000 0.000 0.278 21 E C -1.163 175.430 176.600 -0.011 0.000 0.910 21 E CA -0.625 55.769 56.400 -0.010 0.000 0.757 21 E CB 2.007 31.701 29.700 -0.010 0.000 1.218 21 E HN -0.059 nan 8.360 nan 0.000 0.435 22 K N 2.135 122.529 120.400 -0.010 0.000 2.098 22 K HA 0.363 4.683 4.320 0.000 0.000 0.258 22 K C -0.416 176.178 176.600 -0.009 0.000 0.973 22 K CA -0.714 55.567 56.287 -0.011 0.000 0.898 22 K CB 0.771 33.264 32.500 -0.011 0.000 1.057 22 K HN 0.492 nan 8.250 nan 0.000 0.447 23 N N 0.485 119.180 118.700 -0.009 0.000 2.727 23 N HA -0.150 4.590 4.740 0.000 0.000 0.251 23 N C -1.398 174.107 175.510 -0.008 0.000 1.040 23 N CA 0.366 53.411 53.050 -0.008 0.000 0.712 23 N CB -0.875 37.607 38.487 -0.008 0.000 0.912 23 N HN 0.194 nan 8.380 nan 0.000 0.545 24 V N 1.280 121.190 119.914 -0.007 0.000 2.383 24 V HA 0.221 4.342 4.120 0.000 0.000 0.275 24 V C 0.888 176.978 176.094 -0.007 0.000 1.036 24 V CA -0.442 61.854 62.300 -0.007 0.000 0.889 24 V CB 1.692 33.511 31.823 -0.008 0.000 0.985 24 V HN 0.209 nan 8.190 nan 0.000 0.459 25 T N 5.580 120.129 114.554 -0.008 0.000 2.834 25 T HA 0.401 4.751 4.350 0.000 0.000 0.298 25 T C 0.036 174.731 174.700 -0.009 0.000 0.966 25 T CA -0.126 61.968 62.100 -0.010 0.000 1.141 25 T CB 0.892 69.752 68.868 -0.013 0.000 0.905 25 T HN 0.702 nan 8.240 nan 0.000 0.535 26 V N 0.782 120.690 119.914 -0.010 0.000 2.960 26 V HA 0.649 4.769 4.120 0.000 0.000 0.315 26 V C 1.246 177.324 176.094 -0.027 0.000 1.087 26 V CA -0.551 61.748 62.300 -0.001 0.000 0.982 26 V CB 1.357 33.190 31.823 0.017 0.000 1.039 26 V HN 0.864 nan 8.190 nan 0.000 0.437 27 T N -0.817 113.727 114.554 -0.018 0.000 2.904 27 T HA 0.112 4.462 4.350 0.000 0.000 0.267 27 T C 0.541 174.984 174.700 -0.430 0.000 1.059 27 T CA 1.465 63.478 62.100 -0.144 0.000 1.137 27 T CB -0.521 68.377 68.868 0.049 0.000 0.879 27 T HN 0.907 nan 8.240 nan 0.000 0.467 28 H N -0.359 118.747 119.070 0.060 0.000 3.012 28 H HA 0.697 5.254 4.556 0.000 0.000 0.367 28 H C -1.061 174.283 175.328 0.027 0.000 1.211 28 H CA -0.403 55.670 56.048 0.042 0.000 1.139 28 H CB 2.209 31.994 29.762 0.038 0.000 1.838 28 H HN 0.323 nan 8.280 nan 0.000 0.550 29 S N 1.355 117.146 115.700 0.152 0.000 2.608 29 S HA 0.477 4.947 4.470 0.000 0.000 0.285 29 S C -2.128 172.510 174.600 0.064 0.000 1.108 29 S CA -0.648 57.600 58.200 0.080 0.000 0.858 29 S CB 1.256 64.485 63.200 0.049 0.000 1.077 29 S HN 0.655 nan 8.310 nan 0.000 0.450 30 V N 3.205 123.148 119.914 0.048 0.000 2.760 30 V HA 0.694 4.814 4.120 0.000 0.000 0.309 30 V C -0.864 175.252 176.094 0.036 0.000 1.077 30 V CA -0.699 61.624 62.300 0.039 0.000 0.910 30 V CB 1.979 33.822 31.823 0.033 0.000 1.008 30 V HN 1.050 nan 8.190 nan 0.000 0.424 31 N N 4.288 123.008 118.700 0.034 0.000 2.488 31 N HA 0.308 5.048 4.740 0.000 0.000 0.274 31 N C 0.069 175.608 175.510 0.048 0.000 1.111 31 N CA -0.126 52.948 53.050 0.039 0.000 0.974 31 N CB 1.531 40.038 38.487 0.033 0.000 1.089 31 N HN 0.666 nan 8.380 nan 0.000 0.465 32 L N 2.977 124.244 121.223 0.073 0.000 2.640 32 L HA 0.432 4.772 4.340 0.000 0.000 0.230 32 L C -0.568 176.393 176.870 0.151 0.000 1.123 32 L CA 0.071 54.974 54.840 0.104 0.000 0.900 32 L CB -0.149 42.001 42.059 0.153 0.000 1.146 32 L HN 0.568 nan 8.230 nan 0.000 0.484 33 L N 0.188 121.484 121.223 0.123 0.000 2.325 33 L HA 0.486 4.826 4.340 0.000 0.000 0.281 33 L C -0.355 176.566 176.870 0.085 0.000 1.004 33 L CA -0.424 54.496 54.840 0.133 0.000 0.823 33 L CB 1.269 43.384 42.059 0.092 0.000 1.236 33 L HN -0.058 nan 8.230 nan 0.000 0.415 34 E N 2.629 122.881 120.200 0.087 0.000 2.223 34 E HA 0.223 4.573 4.350 0.000 0.000 0.282 34 E C -0.367 176.282 176.600 0.082 0.000 1.046 34 E CA 0.089 56.531 56.400 0.069 0.000 0.857 34 E CB 0.748 30.484 29.700 0.060 0.000 1.055 34 E HN 0.640 nan 8.360 nan 0.000 0.409 35 D N 3.194 123.635 120.400 0.068 0.000 2.503 35 D HA 0.085 4.725 4.640 0.000 0.000 0.218 35 D C -0.465 175.880 176.300 0.074 0.000 1.183 35 D CA -0.327 53.720 54.000 0.078 0.000 0.827 35 D CB 0.279 41.112 40.800 0.056 0.000 1.034 35 D HN 0.031 nan 8.370 nan 0.000 0.510 36 K N 1.001 121.434 120.400 0.056 0.000 2.221 36 K HA 0.437 4.757 4.320 0.000 0.000 0.258 36 K C -0.268 176.367 176.600 0.058 0.000 0.944 36 K CA -0.565 55.725 56.287 0.005 0.000 0.823 36 K CB 1.617 34.103 32.500 -0.023 0.000 1.113 36 K HN 0.418 nan 8.250 nan 0.000 0.431 37 H N -1.375 117.706 119.070 0.018 0.000 2.855 37 H HA 0.405 4.961 4.556 0.000 0.000 0.363 37 H C 0.366 175.693 175.328 -0.002 0.000 1.185 37 H CA -0.880 55.174 56.048 0.010 0.000 1.174 37 H CB 0.794 30.566 29.762 0.017 0.000 1.857 37 H HN 0.445 nan 8.280 nan 0.000 0.565 38 N N -0.330 118.437 118.700 0.111 0.000 2.280 38 N HA 0.108 4.848 4.740 0.000 0.000 0.192 38 N C 1.106 176.654 175.510 0.062 0.000 1.109 38 N CA 0.220 53.280 53.050 0.016 0.000 0.855 38 N CB 0.151 38.641 38.487 0.006 0.000 0.974 38 N HN 1.159 nan 8.380 nan 0.000 0.482 39 G N -0.198 108.786 108.800 0.306 0.000 2.179 39 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 39 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 39 G C -0.402 174.575 174.900 0.129 0.000 1.010 39 G CA 0.638 45.897 45.100 0.264 0.000 0.736 39 G HN 0.542 nan 8.290 nan 0.000 0.513 40 K N -0.769 119.692 120.400 0.103 0.000 2.375 40 K HA 0.683 5.003 4.320 0.000 0.000 0.249 40 K C 0.028 176.679 176.600 0.085 0.000 0.942 40 K CA -0.991 55.353 56.287 0.095 0.000 0.806 40 K CB 1.872 34.403 32.500 0.051 0.000 1.227 40 K HN 0.074 nan 8.250 nan 0.000 0.430 41 L N 2.624 123.902 121.223 0.092 0.000 2.260 41 L HA 0.386 4.726 4.340 0.000 0.000 0.289 41 L C -0.477 176.467 176.870 0.123 0.000 1.057 41 L CA -0.715 54.188 54.840 0.105 0.000 0.811 41 L CB 0.659 42.772 42.059 0.090 0.000 1.184 41 L HN 0.650 nan 8.230 nan 0.000 0.429 42 c N 1.831 120.523 118.600 0.153 0.000 2.668 42 c HA 0.413 4.984 4.570 0.000 0.000 0.355 42 c C 0.310 174.502 174.090 0.170 0.000 1.277 42 c CA -1.211 55.194 56.329 0.127 0.000 1.787 42 c CB 2.083 44.644 42.510 0.085 0.000 2.233 42 c HN 0.663 nan 8.230 nan 0.000 0.495 43 K N 0.849 121.318 120.400 0.115 0.000 2.350 43 K HA 0.391 4.712 4.320 0.000 0.000 0.279 43 K C -0.966 175.710 176.600 0.127 0.000 1.027 43 K CA -0.138 56.222 56.287 0.120 0.000 0.969 43 K CB 0.457 32.998 32.500 0.068 0.000 0.954 43 K HN 0.336 nan 8.250 nan 0.000 0.474 44 L N 4.790 126.115 121.223 0.169 0.000 2.280 44 L HA 0.228 4.568 4.340 0.000 0.000 0.287 44 L C -0.233 176.680 176.870 0.071 0.000 1.023 44 L CA 0.052 54.952 54.840 0.101 0.000 0.819 44 L CB 0.653 42.776 42.059 0.106 0.000 1.212 44 L HN 0.549 nan 8.230 nan 0.000 0.420 45 R N 3.722 124.244 120.500 0.038 0.000 3.333 45 R HA -0.202 4.138 4.340 0.000 0.000 0.256 45 R C 0.896 177.216 176.300 0.033 0.000 1.010 45 R CA 0.769 56.885 56.100 0.027 0.000 0.680 45 R CB -2.769 27.544 30.300 0.021 0.000 1.102 45 R HN 1.206 nan 8.270 nan 0.000 0.440 46 G N -1.524 107.298 108.800 0.038 0.000 2.180 46 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 46 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 46 G C 0.138 175.061 174.900 0.039 0.000 0.989 46 G CA 0.593 45.714 45.100 0.035 0.000 0.692 46 G HN 1.085 nan 8.290 nan 0.000 0.526 47 V N -1.018 118.927 119.914 0.052 0.000 2.540 47 V HA 0.900 5.020 4.120 0.000 0.000 0.302 47 V C 0.388 176.522 176.094 0.066 0.000 1.035 47 V CA -0.062 62.270 62.300 0.053 0.000 0.873 47 V CB 1.507 33.355 31.823 0.043 0.000 0.992 47 V HN 1.655 nan 8.190 nan 0.000 0.428 48 A N 8.571 131.413 122.820 0.037 0.000 2.425 48 A HA 0.717 5.037 4.320 0.000 0.000 0.242 48 A C -2.256 175.285 177.584 -0.073 0.000 1.077 48 A CA -1.040 50.991 52.037 -0.009 0.000 0.781 48 A CB -0.158 18.824 19.000 -0.030 0.000 1.020 48 A HN 0.854 nan 8.150 nan 0.000 0.494 49 P HA 0.259 nan 4.420 nan 0.000 0.274 49 P C -0.717 176.351 177.300 -0.387 0.000 1.256 49 P CA -0.403 62.358 63.100 -0.565 0.000 0.795 49 P CB 0.578 31.558 31.700 -1.200 0.000 1.038 50 L N 1.768 122.657 121.223 -0.556 0.000 2.265 50 L HA 0.337 4.677 4.340 0.000 0.000 0.288 50 L C -0.254 176.247 176.870 -0.615 0.000 1.058 50 L CA -0.336 54.063 54.840 -0.735 0.000 0.809 50 L CB -0.140 41.027 42.059 -1.487 0.000 1.179 50 L HN 0.378 nan 8.230 nan 0.000 0.429 51 H N 4.179 122.923 119.070 -0.544 0.000 2.541 51 H HA 0.386 4.942 4.556 0.000 0.000 0.316 51 H C 0.233 175.308 175.328 -0.421 0.000 1.043 51 H CA -0.367 55.426 56.048 -0.425 0.000 1.232 51 H CB 1.056 30.637 29.762 -0.301 0.000 1.406 51 H HN 0.759 nan 8.280 nan 0.000 0.469 52 L N 4.033 124.764 121.223 -0.821 0.000 2.307 52 L HA 0.197 4.537 4.340 0.000 0.000 0.211 52 L C 1.889 178.476 176.870 -0.472 0.000 1.099 52 L CA 0.600 55.073 54.840 -0.612 0.000 0.816 52 L CB -0.491 41.250 42.059 -0.531 0.000 0.952 52 L HN 1.008 nan 8.230 nan 0.000 0.455 53 G N 1.192 109.605 108.800 -0.644 0.000 2.602 53 G HA2 -0.444 3.517 3.960 0.000 0.000 0.310 53 G HA3 -0.444 3.517 3.960 0.000 0.000 0.310 53 G C 0.846 175.635 174.900 -0.186 0.000 1.183 53 G CA 0.711 45.635 45.100 -0.294 0.000 0.979 53 G HN 0.249 nan 8.290 nan 0.000 0.545 54 K N 0.074 120.408 120.400 -0.109 0.000 2.360 54 K HA 0.144 4.464 4.320 0.000 0.000 0.201 54 K C 0.776 177.331 176.600 -0.074 0.000 1.046 54 K CA 0.976 57.221 56.287 -0.070 0.000 0.945 54 K CB -0.201 32.278 32.500 -0.036 0.000 0.750 54 K HN 0.479 nan 8.250 nan 0.000 0.464 55 c N 0.576 119.113 118.600 -0.104 0.000 2.493 55 c HA 0.329 4.899 4.570 0.000 0.000 0.326 55 c C 0.288 174.320 174.090 -0.097 0.000 1.200 55 c CA -1.669 54.618 56.329 -0.071 0.000 1.739 55 c CB 0.992 43.487 42.510 -0.024 0.000 2.300 55 c HN 0.351 nan 8.230 nan 0.000 0.500 56 N N 0.288 118.957 118.700 -0.053 0.000 2.267 56 N HA 0.130 4.871 4.740 0.000 0.000 0.226 56 N C 1.150 176.657 175.510 -0.005 0.000 1.314 56 N CA -0.064 52.966 53.050 -0.034 0.000 0.887 56 N CB 0.285 38.769 38.487 -0.005 0.000 1.120 56 N HN 0.562 nan 8.380 nan 0.000 0.440 57 I N 0.386 120.960 120.570 0.007 0.000 2.226 57 I HA -0.287 3.883 4.170 0.000 0.000 0.245 57 I C 2.143 178.324 176.117 0.107 0.000 1.100 57 I CA 1.231 62.583 61.300 0.088 0.000 1.374 57 I CB -0.344 37.637 38.000 -0.031 0.000 1.057 57 I HN 0.645 nan 8.210 nan 0.000 0.413 58 A N 0.973 123.810 122.820 0.029 0.000 1.859 58 A HA -0.228 4.092 4.320 0.000 0.000 0.217 58 A C 2.468 180.001 177.584 -0.086 0.000 1.198 58 A CA 2.276 54.208 52.037 -0.176 0.000 0.629 58 A CB -1.684 17.038 19.000 -0.464 0.000 0.830 58 A HN 0.459 nan 8.150 nan 0.000 0.446 59 G N -1.938 106.840 108.800 -0.036 0.000 2.442 59 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 59 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 59 G C 1.389 176.323 174.900 0.056 0.000 1.141 59 G CA 1.259 46.369 45.100 0.017 0.000 0.763 59 G HN 0.758 nan 8.290 nan 0.000 0.554 60 W N 2.191 123.422 121.300 -0.115 0.000 2.378 60 W HA -0.025 4.635 4.660 0.000 0.000 0.313 60 W C 2.256 178.716 176.519 -0.098 0.000 1.197 60 W CA 1.812 59.080 57.345 -0.128 0.000 1.304 60 W CB -0.313 29.021 29.460 -0.210 0.000 1.148 60 W HN 0.238 nan 8.180 nan 0.000 0.494 61 I N -0.404 119.823 120.570 -0.571 0.000 2.617 61 I HA -0.105 4.065 4.170 0.000 0.000 0.256 61 I C 2.168 178.116 176.117 -0.282 0.000 1.167 61 I CA 1.471 62.308 61.300 -0.772 0.000 1.469 61 I CB -1.318 36.278 38.000 -0.672 0.000 1.098 61 I HN 0.010 nan 8.210 nan 0.000 0.436 62 L N 1.447 122.543 121.223 -0.210 0.000 2.217 62 L HA 0.166 4.506 4.340 0.000 0.000 0.211 62 L C 1.512 178.326 176.870 -0.094 0.000 1.107 62 L CA 0.938 55.630 54.840 -0.246 0.000 0.783 62 L CB -0.891 40.815 42.059 -0.588 0.000 0.919 62 L HN 0.633 nan 8.230 nan 0.000 0.442 63 G N 1.232 110.003 108.800 -0.047 0.000 2.325 63 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 63 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 63 G C -0.026 174.927 174.900 0.088 0.000 1.108 63 G CA -0.101 45.005 45.100 0.011 0.000 0.881 63 G HN 0.363 nan 8.290 nan 0.000 0.494 64 N N 0.466 119.241 118.700 0.125 0.000 2.412 64 N HA 0.124 4.865 4.740 0.000 0.000 0.254 64 N C -0.480 175.015 175.510 -0.025 0.000 1.232 64 N CA -0.757 52.334 53.050 0.068 0.000 0.880 64 N CB 1.031 39.563 38.487 0.075 0.000 1.076 64 N HN 0.090 nan 8.380 nan 0.000 0.458 65 P HA -0.094 nan 4.420 nan 0.000 0.221 65 P C 0.472 177.752 177.300 -0.034 0.000 1.145 65 P CA 1.133 64.140 63.100 -0.155 0.000 0.795 65 P CB 0.287 31.881 31.700 -0.177 0.000 0.775 66 E N -1.751 118.461 120.200 0.021 0.000 2.435 66 E HA -0.006 4.344 4.350 0.000 0.000 0.195 66 E C 0.998 177.622 176.600 0.040 0.000 1.029 66 E CA 0.533 56.965 56.400 0.052 0.000 0.865 66 E CB -0.496 29.227 29.700 0.038 0.000 0.833 66 E HN 0.305 nan 8.360 nan 0.000 0.510 67 c N 0.367 118.988 118.600 0.035 0.000 2.855 67 c HA 0.197 4.767 4.570 0.000 0.000 0.279 67 c C 1.428 175.561 174.090 0.070 0.000 1.270 67 c CA -0.454 55.909 56.329 0.056 0.000 1.702 67 c CB -0.836 41.728 42.510 0.091 0.000 1.949 67 c HN 0.269 nan 8.230 nan 0.000 0.618 68 E N 1.112 121.341 120.200 0.048 0.000 2.411 68 E HA 0.043 4.393 4.350 0.000 0.000 0.204 68 E C 1.405 178.035 176.600 0.051 0.000 1.059 68 E CA -0.058 56.372 56.400 0.049 0.000 1.112 68 E CB 0.158 29.870 29.700 0.019 0.000 1.168 68 E HN 0.689 nan 8.360 nan 0.000 0.445 69 S N -0.847 114.880 115.700 0.045 0.000 2.548 69 S HA 0.145 4.616 4.470 0.000 0.000 0.215 69 S C 0.689 175.302 174.600 0.021 0.000 0.976 69 S CA -0.332 57.888 58.200 0.033 0.000 0.908 69 S CB 0.063 63.278 63.200 0.025 0.000 0.781 69 S HN 0.158 nan 8.310 nan 0.000 0.519 70 L N 3.940 125.179 121.223 0.027 0.000 2.325 70 L HA 0.307 4.647 4.340 0.000 0.000 0.284 70 L C 0.433 177.326 176.870 0.039 0.000 1.089 70 L CA -0.545 54.301 54.840 0.009 0.000 0.836 70 L CB 0.660 42.713 42.059 -0.010 0.000 1.184 70 L HN 0.262 nan 8.230 nan 0.000 0.444 71 S N 1.128 116.839 115.700 0.019 0.000 2.516 71 S HA 0.063 4.533 4.470 0.000 0.000 0.282 71 S C 0.270 174.904 174.600 0.057 0.000 1.286 71 S CA -0.681 57.544 58.200 0.041 0.000 1.066 71 S CB 0.953 64.169 63.200 0.027 0.000 0.884 71 S HN 0.625 nan 8.310 nan 0.000 0.491 72 T N 2.881 117.511 114.554 0.126 0.000 2.762 72 T HA 0.560 4.911 4.350 0.000 0.000 0.303 72 T C 0.207 175.051 174.700 0.240 0.000 0.977 72 T CA -0.450 61.782 62.100 0.219 0.000 0.961 72 T CB -0.375 68.689 68.868 0.328 0.000 0.944 72 T HN 0.984 nan 8.240 nan 0.000 0.481 73 A N 3.696 126.650 122.820 0.224 0.000 2.302 73 A HA 0.564 4.884 4.320 0.000 0.000 0.285 73 A C 1.315 179.146 177.584 0.412 0.000 1.105 73 A CA -0.334 51.853 52.037 0.250 0.000 0.816 73 A CB 0.545 19.652 19.000 0.177 0.000 1.067 73 A HN 1.067 nan 8.150 nan 0.000 0.489 74 S N -0.136 115.749 115.700 0.309 0.000 2.631 74 S HA 0.359 4.829 4.470 0.000 0.000 0.217 74 S C 0.371 175.077 174.600 0.177 0.000 0.958 74 S CA 0.395 58.784 58.200 0.316 0.000 0.920 74 S CB -0.243 63.081 63.200 0.207 0.000 0.776 74 S HN 0.756 nan 8.310 nan 0.000 0.517 75 S N 0.853 116.656 115.700 0.172 0.000 2.563 75 S HA 0.630 5.100 4.470 0.000 0.000 0.279 75 S C -1.982 172.694 174.600 0.127 0.000 1.155 75 S CA -1.004 57.182 58.200 -0.023 0.000 0.928 75 S CB 0.837 64.048 63.200 0.018 0.000 1.107 75 S HN 0.666 nan 8.310 nan 0.000 0.462 76 W N 1.814 123.070 121.300 -0.074 0.000 3.137 76 W HA 0.599 5.259 4.660 0.000 0.000 0.324 76 W C 0.233 176.707 176.519 -0.075 0.000 1.253 76 W CA -0.408 56.862 57.345 -0.124 0.000 1.183 76 W CB 0.294 29.613 29.460 -0.235 0.000 1.424 76 W HN 0.451 nan 8.180 nan 0.000 0.566 77 S N -0.312 115.506 115.700 0.196 0.000 2.502 77 S HA 0.375 4.845 4.470 0.000 0.000 0.215 77 S C -0.222 174.604 174.600 0.377 0.000 1.009 77 S CA 0.801 59.127 58.200 0.211 0.000 0.908 77 S CB -0.348 62.999 63.200 0.245 0.000 0.801 77 S HN 0.995 nan 8.310 nan 0.000 0.505 78 Y N -1.310 119.089 120.300 0.165 0.000 2.814 78 Y HA 0.691 5.241 4.550 0.000 0.000 0.348 78 Y C -1.868 174.028 175.900 -0.007 0.000 1.245 78 Y CA -2.138 56.015 58.100 0.088 0.000 1.086 78 Y CB 0.333 38.794 38.460 0.002 0.000 1.373 78 Y HN -0.023 nan 8.280 nan 0.000 0.451 79 I N 2.209 122.732 120.570 -0.079 0.000 2.474 79 I HA 0.614 4.784 4.170 0.000 0.000 0.294 79 I C -1.037 174.933 176.117 -0.246 0.000 1.005 79 I CA -1.391 59.698 61.300 -0.352 0.000 1.113 79 I CB 2.057 39.830 38.000 -0.378 0.000 1.289 79 I HN 0.470 nan 8.210 nan 0.000 0.436 80 V N 5.590 125.300 119.914 -0.341 0.000 2.384 80 V HA 0.363 4.483 4.120 0.000 0.000 0.287 80 V C -0.222 175.675 176.094 -0.329 0.000 1.020 80 V CA -0.621 61.556 62.300 -0.205 0.000 0.850 80 V CB 1.554 33.358 31.823 -0.033 0.000 0.987 80 V HN 0.708 nan 8.190 nan 0.000 0.436 81 E N 1.949 122.003 120.200 -0.244 0.000 2.221 81 E HA 0.622 4.972 4.350 0.000 0.000 0.268 81 E C -0.182 176.314 176.600 -0.174 0.000 0.933 81 E CA -0.610 55.637 56.400 -0.256 0.000 0.809 81 E CB 2.240 31.823 29.700 -0.195 0.000 1.190 81 E HN 0.825 nan 8.360 nan 0.000 0.406 82 T N -2.117 112.337 114.554 -0.167 0.000 2.923 82 T HA 0.148 4.499 4.350 0.000 0.000 0.281 82 T C 1.210 175.871 174.700 -0.065 0.000 0.995 82 T CA -0.265 61.785 62.100 -0.084 0.000 0.985 82 T CB 1.353 70.185 68.868 -0.060 0.000 1.114 82 T HN 0.430 nan 8.240 nan 0.000 0.548 83 S N -0.234 115.443 115.700 -0.038 0.000 2.507 83 S HA -0.070 4.400 4.470 0.000 0.000 0.235 83 S C 1.788 176.370 174.600 -0.030 0.000 0.988 83 S CA 0.909 59.091 58.200 -0.030 0.000 0.944 83 S CB -0.712 62.477 63.200 -0.017 0.000 0.762 83 S HN 0.868 nan 8.310 nan 0.000 0.526 84 S N 0.559 116.238 115.700 -0.035 0.000 2.572 84 S HA 0.308 4.778 4.470 0.000 0.000 0.228 84 S C 0.123 174.695 174.600 -0.046 0.000 0.963 84 S CA -0.615 57.565 58.200 -0.033 0.000 0.939 84 S CB -0.408 62.777 63.200 -0.025 0.000 0.804 84 S HN 0.346 nan 8.310 nan 0.000 0.480 85 S N 2.312 117.974 115.700 -0.063 0.000 2.494 85 S HA 0.296 4.767 4.470 0.000 0.000 0.312 85 S C -0.200 174.368 174.600 -0.053 0.000 1.121 85 S CA -0.422 57.730 58.200 -0.080 0.000 1.068 85 S CB 0.835 63.964 63.200 -0.119 0.000 1.141 85 S HN 0.464 nan 8.310 nan 0.000 0.527 86 D N 2.388 122.764 120.400 -0.041 0.000 2.348 86 D HA 0.116 4.756 4.640 0.000 0.000 0.283 86 D C -0.418 175.871 176.300 -0.019 0.000 1.096 86 D CA 0.138 54.122 54.000 -0.026 0.000 0.863 86 D CB 0.291 41.079 40.800 -0.020 0.000 1.465 86 D HN 0.386 nan 8.370 nan 0.000 0.515 87 N N 0.207 118.896 118.700 -0.018 0.000 2.406 87 N HA 0.526 5.266 4.740 0.000 0.000 0.251 87 N C 0.287 175.793 175.510 -0.006 0.000 1.069 87 N CA -0.054 52.992 53.050 -0.007 0.000 0.947 87 N CB 1.847 40.334 38.487 -0.001 0.000 1.111 87 N HN 0.097 nan 8.380 nan 0.000 0.497 88 G N 0.099 108.896 108.800 -0.006 0.000 3.382 88 G HA2 0.164 4.124 3.960 0.000 0.000 0.183 88 G HA3 0.164 4.124 3.960 0.000 0.000 0.183 88 G C -0.691 174.206 174.900 -0.005 0.000 1.246 88 G CA -0.458 44.623 45.100 -0.032 0.000 0.828 88 G HN 0.432 nan 8.290 nan 0.000 0.728 89 T N 0.020 114.536 114.554 -0.062 0.000 2.775 89 T HA 0.286 4.636 4.350 0.000 0.000 0.287 89 T C 1.435 176.217 174.700 0.137 0.000 0.909 89 T CA 0.194 62.285 62.100 -0.015 0.000 1.081 89 T CB 0.089 68.856 68.868 -0.169 0.000 0.891 89 T HN 0.846 nan 8.240 nan 0.000 0.544 90 c N 2.009 120.721 118.600 0.186 0.000 2.485 90 c HA 0.243 4.813 4.570 0.000 0.000 0.277 90 c C 0.997 175.183 174.090 0.159 0.000 1.376 90 c CA -0.944 55.437 56.329 0.087 0.000 1.759 90 c CB -1.629 40.864 42.510 -0.028 0.000 1.970 90 c HN 0.813 nan 8.230 nan 0.000 0.509 91 Y N 4.247 124.669 120.300 0.203 0.000 2.365 91 Y HA 0.454 5.004 4.550 0.000 0.000 0.340 91 Y C -2.255 173.814 175.900 0.282 0.000 1.016 91 Y CA -2.655 55.597 58.100 0.254 0.000 1.196 91 Y CB 0.532 39.182 38.460 0.317 0.000 1.167 91 Y HN 0.146 nan 8.280 nan 0.000 0.509 92 P HA 0.386 nan 4.420 nan 0.000 0.271 92 P C -0.237 177.209 177.300 0.244 0.000 1.216 92 P CA 0.221 63.399 63.100 0.130 0.000 0.776 92 P CB 1.164 32.855 31.700 -0.014 0.000 0.881 93 G N 1.240 110.177 108.800 0.228 0.000 2.315 93 G HA2 0.222 4.182 3.960 0.000 0.000 0.294 93 G HA3 0.222 4.182 3.960 0.000 0.000 0.294 93 G C -1.981 173.013 174.900 0.157 0.000 1.300 93 G CA -0.720 44.481 45.100 0.168 0.000 0.843 93 G HN 0.352 nan 8.290 nan 0.000 0.527 94 D N -0.234 120.214 120.400 0.080 0.000 2.302 94 D HA 0.479 5.119 4.640 0.000 0.000 0.248 94 D C -0.876 175.487 176.300 0.104 0.000 1.094 94 D CA 0.166 54.212 54.000 0.078 0.000 0.897 94 D CB 1.688 42.502 40.800 0.023 0.000 1.200 94 D HN 0.142 nan 8.370 nan 0.000 0.429 95 F N 2.325 122.262 119.950 -0.022 0.000 2.334 95 F HA 0.321 4.848 4.527 0.000 0.000 0.367 95 F C -0.340 175.449 175.800 -0.018 0.000 1.115 95 F CA -0.976 56.984 58.000 -0.066 0.000 1.116 95 F CB 0.269 39.075 39.000 -0.323 0.000 1.230 95 F HN 0.119 nan 8.300 nan 0.000 0.484 96 I N 5.725 126.359 120.570 0.106 0.000 2.529 96 I HA 0.091 4.261 4.170 0.000 0.000 0.284 96 I C 0.384 176.754 176.117 0.422 0.000 1.082 96 I CA 0.118 61.484 61.300 0.111 0.000 1.406 96 I CB 0.344 38.221 38.000 -0.205 0.000 1.405 96 I HN 0.524 nan 8.210 nan 0.000 0.548 97 D N 4.315 124.937 120.400 0.370 0.000 2.686 97 D HA -0.301 4.339 4.640 0.000 0.000 0.235 97 D C 0.864 177.545 176.300 0.635 0.000 1.160 97 D CA 0.655 54.934 54.000 0.465 0.000 0.645 97 D CB -0.781 40.276 40.800 0.430 0.000 1.039 97 D HN 0.599 nan 8.370 nan 0.000 0.423 98 Y N 0.851 121.325 120.300 0.289 0.000 2.114 98 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 98 Y C 2.055 177.895 175.900 -0.099 0.000 1.143 98 Y CA 2.255 60.327 58.100 -0.047 0.000 1.135 98 Y CB -0.053 38.285 38.460 -0.203 0.000 0.980 98 Y HN 0.007 nan 8.280 nan 0.000 0.499 99 E N 0.124 120.267 120.200 -0.096 0.000 2.153 99 E HA -0.157 4.193 4.350 0.000 0.000 0.194 99 E C 2.109 178.635 176.600 -0.123 0.000 0.988 99 E CA 1.379 57.642 56.400 -0.228 0.000 0.811 99 E CB -0.172 29.475 29.700 -0.089 0.000 0.746 99 E HN 0.466 nan 8.360 nan 0.000 0.466 100 E N 0.045 120.277 120.200 0.053 0.000 2.106 100 E HA -0.138 4.212 4.350 0.000 0.000 0.192 100 E C 2.054 178.684 176.600 0.050 0.000 0.984 100 E CA 0.438 56.921 56.400 0.138 0.000 0.806 100 E CB -0.183 29.708 29.700 0.317 0.000 0.750 100 E HN 0.185 nan 8.360 nan 0.000 0.458 101 L N 1.933 123.096 121.223 -0.101 0.000 2.012 101 L HA -0.190 4.151 4.340 0.000 0.000 0.210 101 L C 2.264 178.910 176.870 -0.374 0.000 1.073 101 L CA 1.770 56.262 54.840 -0.581 0.000 0.748 101 L CB -0.305 41.185 42.059 -0.948 0.000 0.891 101 L HN -0.009 nan 8.230 nan 0.000 0.431 102 R N -0.906 119.360 120.500 -0.389 0.000 2.120 102 R HA -0.122 4.218 4.340 0.000 0.000 0.234 102 R C 2.050 178.242 176.300 -0.181 0.000 1.123 102 R CA 1.163 57.062 56.100 -0.336 0.000 0.975 102 R CB -0.679 29.334 30.300 -0.479 0.000 0.866 102 R HN 0.457 nan 8.270 nan 0.000 0.446 103 E N 1.574 121.691 120.200 -0.139 0.000 2.072 103 E HA -0.161 4.189 4.350 0.000 0.000 0.191 103 E C 1.957 178.544 176.600 -0.020 0.000 0.985 103 E CA 1.215 57.579 56.400 -0.059 0.000 0.801 103 E CB 0.062 29.748 29.700 -0.024 0.000 0.750 103 E HN 0.445 nan 8.360 nan 0.000 0.452 104 Q N -0.329 119.457 119.800 -0.023 0.000 2.369 104 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 104 Q C 1.517 177.533 176.000 0.026 0.000 0.963 104 Q CA 0.391 56.205 55.803 0.018 0.000 0.894 104 Q CB 0.222 28.992 28.738 0.053 0.000 0.965 104 Q HN 0.054 nan 8.270 nan 0.000 0.475 105 L N -0.877 120.354 121.223 0.014 0.000 2.616 105 L HA 0.148 4.488 4.340 0.000 0.000 0.229 105 L C 1.791 178.798 176.870 0.228 0.000 1.110 105 L CA 0.730 55.640 54.840 0.116 0.000 0.884 105 L CB -0.005 42.101 42.059 0.078 0.000 1.115 105 L HN -0.030 nan 8.230 nan 0.000 0.481 106 S N -0.822 114.952 115.700 0.124 0.000 2.399 106 S HA -0.178 4.293 4.470 0.000 0.000 0.235 106 S C 1.005 175.767 174.600 0.271 0.000 1.063 106 S CA 1.661 59.950 58.200 0.148 0.000 1.070 106 S CB -0.140 63.099 63.200 0.066 0.000 0.904 106 S HN 0.500 nan 8.310 nan 0.000 0.456 107 S N -0.551 115.197 115.700 0.080 0.000 2.605 107 S HA 0.509 4.979 4.470 0.000 0.000 0.279 107 S C -1.196 173.194 174.600 -0.350 0.000 1.166 107 S CA -0.506 57.602 58.200 -0.155 0.000 0.975 107 S CB 1.285 64.469 63.200 -0.026 0.000 1.111 107 S HN 0.493 nan 8.310 nan 0.000 0.465 108 V N 2.748 122.212 119.914 -0.750 0.000 2.760 108 V HA 0.768 4.888 4.120 0.000 0.000 0.309 108 V C 0.513 176.322 176.094 -0.475 0.000 1.077 108 V CA -0.087 61.874 62.300 -0.564 0.000 0.910 108 V CB 1.578 32.991 31.823 -0.683 0.000 1.008 108 V HN 0.970 nan 8.190 nan 0.000 0.424 109 S N 1.715 117.279 115.700 -0.228 0.000 2.548 109 S HA 0.323 4.793 4.470 0.000 0.000 0.215 109 S C 0.738 175.282 174.600 -0.093 0.000 0.976 109 S CA 0.439 58.552 58.200 -0.145 0.000 0.908 109 S CB -0.079 63.076 63.200 -0.074 0.000 0.781 109 S HN 1.713 nan 8.310 nan 0.000 0.519 110 S N -0.131 115.521 115.700 -0.079 0.000 2.563 110 S HA 0.665 5.135 4.470 0.000 0.000 0.279 110 S C -2.107 172.571 174.600 0.130 0.000 1.155 110 S CA -0.688 57.525 58.200 0.022 0.000 0.928 110 S CB 1.183 64.399 63.200 0.026 0.000 1.107 110 S HN 0.342 nan 8.310 nan 0.000 0.462 111 F N 3.350 123.301 119.950 0.001 0.000 2.722 111 F HA 0.537 5.064 4.527 0.000 0.000 0.336 111 F C -0.998 174.936 175.800 0.222 0.000 1.216 111 F CA -0.180 57.888 58.000 0.114 0.000 1.065 111 F CB 1.442 40.509 39.000 0.110 0.000 1.325 111 F HN 0.727 nan 8.300 nan 0.000 0.524 112 E N 6.073 126.218 120.200 -0.093 0.000 2.246 112 E HA 0.352 4.703 4.350 0.000 0.000 0.266 112 E C -1.382 175.235 176.600 0.028 0.000 0.880 112 E CA -0.972 55.449 56.400 0.035 0.000 0.762 112 E CB 1.780 31.513 29.700 0.056 0.000 1.180 112 E HN 0.783 nan 8.360 nan 0.000 0.416 113 R N 4.870 125.428 120.500 0.097 0.000 2.297 113 R HA 0.427 4.767 4.340 0.000 0.000 0.308 113 R C -1.105 175.253 176.300 0.097 0.000 1.029 113 R CA -0.196 55.885 56.100 -0.032 0.000 0.929 113 R CB 0.387 30.705 30.300 0.030 0.000 1.046 113 R HN 0.433 nan 8.270 nan 0.000 0.461 114 F N -0.246 119.601 119.950 -0.170 0.000 2.662 114 F HA 0.392 4.919 4.527 0.000 0.000 0.312 114 F C -1.141 174.600 175.800 -0.099 0.000 1.113 114 F CA -1.231 56.738 58.000 -0.052 0.000 0.951 114 F CB 1.521 40.455 39.000 -0.109 0.000 1.344 114 F HN 0.425 nan 8.300 nan 0.000 0.462 115 E N 2.623 122.720 120.200 -0.171 0.000 1.963 115 E HA 0.282 4.632 4.350 0.000 0.000 0.274 115 E C 0.966 177.264 176.600 -0.504 0.000 1.061 115 E CA -0.291 55.767 56.400 -0.570 0.000 0.847 115 E CB 0.438 29.872 29.700 -0.444 0.000 1.083 115 E HN 0.718 nan 8.360 nan 0.000 0.402 116 I N 1.200 121.245 120.570 -0.874 0.000 2.252 116 I HA -0.091 4.080 4.170 0.000 0.000 0.245 116 I C 0.272 175.972 176.117 -0.696 0.000 1.102 116 I CA 0.895 61.633 61.300 -0.937 0.000 1.385 116 I CB -0.117 36.980 38.000 -1.505 0.000 1.064 116 I HN 0.258 nan 8.210 nan 0.000 0.414 117 F N 2.880 122.647 119.950 -0.306 0.000 2.443 117 F HA 0.514 5.041 4.527 0.000 0.000 0.369 117 F C -2.565 173.073 175.800 -0.270 0.000 1.090 117 F CA -3.565 54.279 58.000 -0.259 0.000 1.129 117 F CB 0.081 38.992 39.000 -0.149 0.000 1.367 117 F HN -0.278 nan 8.300 nan 0.000 0.465 118 P HA -0.005 nan 4.420 nan 0.000 0.263 118 P C 1.052 178.291 177.300 -0.101 0.000 1.195 118 P CA 0.050 63.075 63.100 -0.125 0.000 0.762 118 P CB 0.904 32.548 31.700 -0.094 0.000 0.799 119 K N 2.600 122.978 120.400 -0.037 0.000 2.103 119 K HA -0.187 4.133 4.320 0.000 0.000 0.207 119 K C 1.806 178.430 176.600 0.040 0.000 1.048 119 K CA 1.877 58.206 56.287 0.070 0.000 0.930 119 K CB -0.384 32.167 32.500 0.084 0.000 0.716 119 K HN 0.310 nan 8.250 nan 0.000 0.444 120 T N -0.607 113.945 114.554 -0.003 0.000 2.915 120 T HA -0.067 4.283 4.350 0.000 0.000 0.269 120 T C 1.449 176.129 174.700 -0.034 0.000 1.071 120 T CA 1.691 63.789 62.100 -0.003 0.000 1.132 120 T CB -0.088 68.778 68.868 -0.003 0.000 0.878 120 T HN 0.503 nan 8.240 nan 0.000 0.479 121 S N -1.573 114.072 115.700 -0.091 0.000 2.733 121 S HA 0.311 4.781 4.470 0.000 0.000 0.247 121 S C 1.712 176.165 174.600 -0.245 0.000 1.043 121 S CA -0.083 58.044 58.200 -0.123 0.000 1.066 121 S CB 0.302 63.446 63.200 -0.094 0.000 1.045 121 S HN 0.225 nan 8.310 nan 0.000 0.586 122 S N 0.650 116.080 115.700 -0.450 0.000 2.478 122 S HA 0.241 4.711 4.470 0.000 0.000 0.222 122 S C -0.422 173.545 174.600 -1.054 0.000 1.008 122 S CA -0.057 57.563 58.200 -0.967 0.000 0.928 122 S CB -0.185 62.099 63.200 -1.526 0.000 0.781 122 S HN 0.807 nan 8.310 nan 0.000 0.518 123 W N 1.994 123.262 121.300 -0.053 0.000 1.890 123 W HA 0.377 5.037 4.660 0.000 0.000 0.293 123 W C -2.273 174.241 176.519 -0.010 0.000 0.895 123 W CA -1.541 55.783 57.345 -0.034 0.000 1.968 123 W CB 0.414 29.841 29.460 -0.054 0.000 2.198 123 W HN 0.031 nan 8.180 nan 0.000 0.401 124 P HA -0.075 nan 4.420 nan 0.000 0.229 124 P C 0.611 177.915 177.300 0.007 0.000 1.160 124 P CA 1.262 64.387 63.100 0.041 0.000 0.777 124 P CB 0.514 32.212 31.700 -0.004 0.000 0.814 125 N N -1.070 117.633 118.700 0.004 0.000 2.203 125 N HA 0.071 4.811 4.740 0.000 0.000 0.207 125 N C -0.231 174.937 175.510 -0.571 0.000 1.130 125 N CA 0.147 53.053 53.050 -0.239 0.000 0.861 125 N CB 0.159 38.473 38.487 -0.288 0.000 1.005 125 N HN 0.368 nan 8.380 nan 0.000 0.507 126 H N -1.177 117.840 119.070 -0.088 0.000 2.928 126 H HA 0.266 4.822 4.556 0.000 0.000 0.371 126 H C -1.027 174.246 175.328 -0.093 0.000 1.186 126 H CA -0.790 55.154 56.048 -0.174 0.000 1.134 126 H CB 1.526 31.102 29.762 -0.310 0.000 1.824 126 H HN -0.185 nan 8.280 nan 0.000 0.554 127 D N 0.595 121.000 120.400 0.009 0.000 2.316 127 D HA 0.079 4.719 4.640 0.000 0.000 0.245 127 D C 0.312 176.586 176.300 -0.044 0.000 1.171 127 D CA 0.010 53.993 54.000 -0.027 0.000 0.856 127 D CB 0.879 41.639 40.800 -0.066 0.000 1.090 127 D HN 0.618 nan 8.370 nan 0.000 0.476 128 S N 2.513 118.207 115.700 -0.009 0.000 2.554 128 S HA 0.125 4.595 4.470 0.000 0.000 0.226 128 S C 0.844 175.435 174.600 -0.014 0.000 0.980 128 S CA -0.388 57.809 58.200 -0.006 0.000 0.939 128 S CB 0.281 63.542 63.200 0.103 0.000 0.832 128 S HN 0.322 nan 8.310 nan 0.000 0.486 129 N N 1.910 120.585 118.700 -0.042 0.000 2.460 129 N HA 0.186 4.926 4.740 0.000 0.000 0.193 129 N C 0.152 175.607 175.510 -0.092 0.000 1.080 129 N CA 0.451 53.477 53.050 -0.041 0.000 0.869 129 N CB 0.139 38.613 38.487 -0.022 0.000 1.201 129 N HN 0.455 nan 8.380 nan 0.000 0.457 130 K N 0.889 121.200 120.400 -0.149 0.000 3.041 130 K HA 0.292 4.612 4.320 0.000 0.000 0.243 130 K C 0.353 176.733 176.600 -0.367 0.000 1.167 130 K CA -0.222 55.935 56.287 -0.216 0.000 1.235 130 K CB 0.270 32.636 32.500 -0.224 0.000 1.205 130 K HN -0.014 nan 8.250 nan 0.000 0.448 131 G N 0.862 109.453 108.800 -0.348 0.000 4.373 131 G HA2 0.377 4.337 3.960 0.000 0.000 0.337 131 G HA3 0.377 4.337 3.960 0.000 0.000 0.337 131 G C -1.083 173.545 174.900 -0.453 0.000 1.442 131 G CA -0.201 44.548 45.100 -0.584 0.000 1.150 131 G HN 0.140 nan 8.290 nan 0.000 0.517 132 V N 0.202 119.884 119.914 -0.386 0.000 3.012 132 V HA 0.876 4.997 4.120 0.000 0.000 0.307 132 V C -0.787 175.297 176.094 -0.017 0.000 1.166 132 V CA -0.398 61.852 62.300 -0.083 0.000 0.974 132 V CB 2.736 34.532 31.823 -0.045 0.000 1.040 132 V HN 0.492 nan 8.190 nan 0.000 0.428 133 T N 2.665 117.318 114.554 0.165 0.000 2.894 133 T HA 0.613 4.963 4.350 0.000 0.000 0.309 133 T C 0.755 175.560 174.700 0.176 0.000 1.208 133 T CA 0.412 62.643 62.100 0.219 0.000 1.016 133 T CB 1.841 70.999 68.868 0.483 0.000 1.192 133 T HN 1.123 nan 8.240 nan 0.000 0.491 134 A N 2.138 125.039 122.820 0.135 0.000 2.125 134 A HA 0.293 4.613 4.320 0.000 0.000 0.219 134 A C 2.339 179.981 177.584 0.096 0.000 1.156 134 A CA 1.871 53.964 52.037 0.095 0.000 0.671 134 A CB -0.878 18.162 19.000 0.067 0.000 0.794 134 A HN 1.124 nan 8.150 nan 0.000 0.459 135 A N -1.646 121.255 122.820 0.136 0.000 2.067 135 A HA 0.028 4.348 4.320 0.000 0.000 0.219 135 A C 1.056 178.690 177.584 0.084 0.000 1.158 135 A CA 1.225 53.321 52.037 0.098 0.000 0.661 135 A CB -0.591 18.468 19.000 0.098 0.000 0.801 135 A HN 0.578 nan 8.150 nan 0.000 0.452 136 c N 1.343 120.004 118.600 0.103 0.000 3.169 136 c HA 0.405 4.975 4.570 0.000 0.000 0.232 136 c C -2.682 171.439 174.090 0.052 0.000 1.316 136 c CA -1.722 54.618 56.329 0.017 0.000 1.545 136 c CB 0.115 42.560 42.510 -0.108 0.000 1.785 136 c HN 0.373 nan 8.230 nan 0.000 0.454 137 P HA 0.177 nan 4.420 nan 0.000 0.279 137 P C -0.110 177.271 177.300 0.134 0.000 1.239 137 P CA 0.590 63.741 63.100 0.085 0.000 0.789 137 P CB 1.256 32.992 31.700 0.060 0.000 0.933 138 H N 2.268 121.349 119.070 0.019 0.000 4.661 138 H HA 0.412 4.968 4.556 0.000 0.000 0.141 138 H C 0.438 175.775 175.328 0.015 0.000 1.436 138 H CA -0.389 55.669 56.048 0.016 0.000 1.052 138 H CB 0.536 30.312 29.762 0.024 0.000 1.383 138 H HN 0.368 nan 8.280 nan 0.000 0.422 139 A N 0.431 123.099 122.820 -0.254 0.000 3.004 139 A HA 0.274 4.594 4.320 0.000 0.000 0.252 139 A C 1.219 178.750 177.584 -0.089 0.000 1.802 139 A CA 0.882 52.761 52.037 -0.264 0.000 1.424 139 A CB -1.643 17.180 19.000 -0.296 0.000 1.005 139 A HN 0.921 nan 8.150 nan 0.000 0.631 140 G N -0.945 107.831 108.800 -0.040 0.000 2.320 140 G HA2 0.008 3.968 3.960 0.000 0.000 0.242 140 G HA3 0.008 3.968 3.960 0.000 0.000 0.242 140 G C 0.612 175.521 174.900 0.015 0.000 1.033 140 G CA 0.282 45.377 45.100 -0.009 0.000 0.620 140 G HN 1.882 nan 8.290 nan 0.000 0.517 141 A N 0.269 123.107 122.820 0.030 0.000 2.282 141 A HA 0.727 5.047 4.320 0.000 0.000 0.319 141 A C 0.488 178.113 177.584 0.068 0.000 1.121 141 A CA -0.004 52.059 52.037 0.044 0.000 0.836 141 A CB 0.520 19.547 19.000 0.044 0.000 1.146 141 A HN 0.442 nan 8.150 nan 0.000 0.494 142 K N 0.764 121.199 120.400 0.058 0.000 2.524 142 K HA 0.259 4.579 4.320 0.000 0.000 0.279 142 K C 0.186 176.844 176.600 0.096 0.000 0.993 142 K CA 0.539 56.869 56.287 0.073 0.000 1.030 142 K CB 0.335 32.863 32.500 0.047 0.000 0.891 142 K HN 0.602 nan 8.250 nan 0.000 0.488 143 S N 1.597 117.373 115.700 0.127 0.000 2.903 143 S HA 0.738 5.208 4.470 0.000 0.000 0.314 143 S C -1.852 172.893 174.600 0.241 0.000 1.177 143 S CA -0.768 57.520 58.200 0.146 0.000 0.859 143 S CB 0.683 63.956 63.200 0.121 0.000 1.265 143 S HN 0.440 nan 8.310 nan 0.000 0.584 144 F N -0.106 119.824 119.950 -0.033 0.000 2.789 144 F HA 0.602 5.129 4.527 0.000 0.000 0.319 144 F C -1.660 174.061 175.800 -0.131 0.000 1.168 144 F CA -1.264 56.689 58.000 -0.079 0.000 0.934 144 F CB 0.491 39.540 39.000 0.082 0.000 1.375 144 F HN 0.656 nan 8.300 nan 0.000 0.480 145 Y N 2.978 122.897 120.300 -0.636 0.000 2.597 145 Y HA 0.167 4.717 4.550 0.000 0.000 0.336 145 Y C 1.552 177.389 175.900 -0.105 0.000 1.216 145 Y CA 0.019 57.879 58.100 -0.400 0.000 1.463 145 Y CB 0.430 38.554 38.460 -0.560 0.000 1.303 145 Y HN 0.355 nan 8.280 nan 0.000 0.576 146 K N 1.151 121.604 120.400 0.088 0.000 2.155 146 K HA -0.098 4.222 4.320 0.000 0.000 0.203 146 K C 0.557 177.278 176.600 0.203 0.000 1.052 146 K CA 1.071 57.424 56.287 0.110 0.000 0.948 146 K CB 0.036 32.544 32.500 0.013 0.000 0.728 146 K HN 0.621 nan 8.250 nan 0.000 0.448 147 N N 0.472 119.270 118.700 0.163 0.000 2.353 147 N HA 0.110 4.850 4.740 0.000 0.000 0.185 147 N C 0.363 175.965 175.510 0.153 0.000 1.098 147 N CA 0.399 53.568 53.050 0.198 0.000 0.872 147 N CB 0.395 38.945 38.487 0.105 0.000 0.970 147 N HN 0.103 nan 8.380 nan 0.000 0.467 148 L N 0.152 121.482 121.223 0.179 0.000 2.309 148 L HA 0.593 4.933 4.340 0.000 0.000 0.261 148 L C -0.575 176.511 176.870 0.360 0.000 1.021 148 L CA -0.812 54.157 54.840 0.216 0.000 0.823 148 L CB 2.415 44.595 42.059 0.201 0.000 1.366 148 L HN -0.243 nan 8.230 nan 0.000 0.423 149 I N 0.277 121.015 120.570 0.280 0.000 2.533 149 I HA 0.222 4.392 4.170 0.000 0.000 0.290 149 I C -1.351 174.851 176.117 0.141 0.000 1.056 149 I CA -0.303 61.137 61.300 0.234 0.000 1.057 149 I CB 2.618 40.672 38.000 0.090 0.000 1.240 149 I HN 0.551 nan 8.210 nan 0.000 0.423 150 W N 8.583 129.744 121.300 -0.233 0.000 2.318 150 W HA 0.433 5.093 4.660 0.000 0.000 0.362 150 W C -1.023 175.322 176.519 -0.289 0.000 0.978 150 W CA -1.135 55.973 57.345 -0.396 0.000 1.509 150 W CB 0.035 28.951 29.460 -0.907 0.000 1.437 150 W HN 0.292 nan 8.180 nan 0.000 0.361 151 L N 5.542 126.796 121.223 0.052 0.000 2.456 151 L HA 0.290 4.630 4.340 0.000 0.000 0.272 151 L C 0.294 177.254 176.870 0.150 0.000 1.189 151 L CA -0.240 54.565 54.840 -0.057 0.000 0.846 151 L CB 0.519 42.391 42.059 -0.313 0.000 1.111 151 L HN -0.049 nan 8.230 nan 0.000 0.475 152 V N 2.174 122.122 119.914 0.056 0.000 3.078 152 V HA 0.273 4.393 4.120 0.000 0.000 0.311 152 V C -0.442 175.737 176.094 0.142 0.000 1.138 152 V CA -1.091 61.251 62.300 0.069 0.000 1.007 152 V CB 2.547 34.213 31.823 -0.262 0.000 1.045 152 V HN 0.818 nan 8.190 nan 0.000 0.432 153 K N 2.097 122.627 120.400 0.216 0.000 2.469 153 K HA 0.180 4.501 4.320 0.000 0.000 0.274 153 K C -0.458 176.141 176.600 -0.001 0.000 0.983 153 K CA -0.073 56.316 56.287 0.170 0.000 0.974 153 K CB 0.767 33.380 32.500 0.190 0.000 0.913 153 K HN 0.495 nan 8.250 nan 0.000 0.493 154 K N 1.839 122.199 120.400 -0.066 0.000 2.263 154 K HA 0.191 4.511 4.320 0.000 0.000 0.272 154 K C 0.476 177.037 176.600 -0.065 0.000 1.033 154 K CA 0.444 56.681 56.287 -0.083 0.000 0.884 154 K CB 0.911 33.334 32.500 -0.129 0.000 1.107 154 K HN 0.911 nan 8.250 nan 0.000 0.460 155 G N 3.971 112.741 108.800 -0.051 0.000 2.646 155 G HA2 -0.372 3.589 3.960 0.000 0.000 0.324 155 G HA3 -0.372 3.589 3.960 0.000 0.000 0.324 155 G C 0.476 175.361 174.900 -0.025 0.000 1.195 155 G CA 0.507 45.583 45.100 -0.039 0.000 0.976 155 G HN 0.666 nan 8.290 nan 0.000 0.546 156 N N 0.983 119.672 118.700 -0.018 0.000 2.200 156 N HA 0.447 5.187 4.740 0.000 0.000 0.224 156 N C -0.422 175.099 175.510 0.019 0.000 1.179 156 N CA 0.774 53.824 53.050 -0.000 0.000 0.877 156 N CB 0.926 39.412 38.487 -0.002 0.000 1.072 156 N HN 0.433 nan 8.380 nan 0.000 0.519 157 S N -0.174 115.533 115.700 0.011 0.000 2.538 157 S HA 0.387 4.857 4.470 0.000 0.000 0.288 157 S C -1.787 172.845 174.600 0.053 0.000 1.108 157 S CA -0.409 57.806 58.200 0.024 0.000 0.971 157 S CB 0.947 64.129 63.200 -0.029 0.000 1.041 157 S HN 0.200 nan 8.310 nan 0.000 0.483 158 Y N 5.995 126.300 120.300 0.008 0.000 2.686 158 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 158 Y C -2.442 173.499 175.900 0.068 0.000 0.996 158 Y CA -2.093 56.044 58.100 0.062 0.000 1.293 158 Y CB 0.907 39.452 38.460 0.142 0.000 1.092 158 Y HN 0.437 nan 8.280 nan 0.000 0.524 159 P HA 0.070 nan 4.420 nan 0.000 0.274 159 P C -0.701 176.737 177.300 0.230 0.000 1.231 159 P CA -0.520 62.628 63.100 0.080 0.000 0.790 159 P CB 0.944 32.611 31.700 -0.055 0.000 0.951 160 K N 2.680 123.189 120.400 0.181 0.000 2.466 160 K HA -0.010 4.310 4.320 0.000 0.000 0.278 160 K C -0.295 176.400 176.600 0.159 0.000 1.048 160 K CA 0.052 56.434 56.287 0.158 0.000 1.088 160 K CB -0.288 32.286 32.500 0.124 0.000 0.884 160 K HN 0.524 nan 8.250 nan 0.000 0.478 161 L N 2.851 124.150 121.223 0.127 0.000 2.325 161 L HA 0.350 4.690 4.340 0.000 0.000 0.279 161 L C -0.745 176.179 176.870 0.089 0.000 1.054 161 L CA -0.151 54.737 54.840 0.080 0.000 0.804 161 L CB 1.657 43.608 42.059 -0.180 0.000 1.200 161 L HN 0.617 nan 8.230 nan 0.000 0.436 162 S N 3.550 119.317 115.700 0.112 0.000 2.668 162 S HA 0.641 5.111 4.470 0.000 0.000 0.277 162 S C -1.259 173.394 174.600 0.088 0.000 1.170 162 S CA -0.667 57.600 58.200 0.110 0.000 0.994 162 S CB 1.095 64.354 63.200 0.098 0.000 1.051 162 S HN 0.683 nan 8.310 nan 0.000 0.484 163 K N 1.912 122.375 120.400 0.104 0.000 2.543 163 K HA 0.687 5.007 4.320 0.000 0.000 0.255 163 K C -1.459 175.252 176.600 0.185 0.000 0.934 163 K CA -0.277 56.021 56.287 0.018 0.000 0.810 163 K CB 1.971 34.328 32.500 -0.239 0.000 1.315 163 K HN 0.502 nan 8.250 nan 0.000 0.433 164 S N 1.808 117.655 115.700 0.244 0.000 2.600 164 S HA 0.575 5.045 4.470 0.000 0.000 0.300 164 S C -1.853 173.080 174.600 0.555 0.000 1.087 164 S CA -0.658 57.761 58.200 0.364 0.000 0.965 164 S CB 1.065 64.382 63.200 0.195 0.000 1.089 164 S HN 0.495 nan 8.310 nan 0.000 0.496 165 Y N 2.162 122.660 120.300 0.331 0.000 2.421 165 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 165 Y C -1.317 174.652 175.900 0.114 0.000 0.996 165 Y CA -1.229 56.982 58.100 0.185 0.000 1.046 165 Y CB 0.619 39.093 38.460 0.024 0.000 1.226 165 Y HN 0.658 nan 8.280 nan 0.000 0.445 166 I N 3.720 123.909 120.570 -0.635 0.000 2.331 166 I HA 0.373 4.543 4.170 0.000 0.000 0.292 166 I C -0.048 175.492 176.117 -0.961 0.000 0.998 166 I CA -0.836 60.122 61.300 -0.569 0.000 1.267 166 I CB 1.098 38.927 38.000 -0.284 0.000 1.386 166 I HN 0.606 nan 8.210 nan 0.000 0.476 167 N N 5.540 123.934 118.700 -0.511 0.000 2.406 167 N HA -0.034 4.706 4.740 0.000 0.000 0.269 167 N C 0.303 175.723 175.510 -0.151 0.000 1.210 167 N CA -0.132 52.778 53.050 -0.232 0.000 0.966 167 N CB 0.299 38.807 38.487 0.035 0.000 1.293 167 N HN 0.722 nan 8.380 nan 0.000 0.491 168 D N 1.633 121.941 120.400 -0.153 0.000 2.340 168 D HA 0.030 4.670 4.640 0.000 0.000 0.217 168 D C 0.707 176.970 176.300 -0.062 0.000 1.081 168 D CA 0.074 54.020 54.000 -0.092 0.000 0.842 168 D CB 0.272 41.014 40.800 -0.096 0.000 0.934 168 D HN 0.178 nan 8.370 nan 0.000 0.511 169 K N 0.279 120.651 120.400 -0.047 0.000 2.439 169 K HA 0.188 4.508 4.320 0.000 0.000 0.197 169 K C 1.692 178.268 176.600 -0.040 0.000 1.041 169 K CA 0.909 57.151 56.287 -0.076 0.000 0.970 169 K CB -0.405 32.030 32.500 -0.109 0.000 0.773 169 K HN 0.297 nan 8.250 nan 0.000 0.479 170 G N 0.214 109.005 108.800 -0.016 0.000 2.284 170 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 170 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 170 G C 0.082 174.990 174.900 0.014 0.000 0.997 170 G CA 1.113 46.211 45.100 -0.003 0.000 0.621 170 G HN 0.405 nan 8.290 nan 0.000 0.534 171 K N 0.813 121.227 120.400 0.023 0.000 2.354 171 K HA 0.622 4.942 4.320 0.000 0.000 0.238 171 K C 0.360 177.005 176.600 0.075 0.000 1.068 171 K CA -0.549 55.766 56.287 0.046 0.000 0.925 171 K CB 0.935 33.463 32.500 0.046 0.000 1.286 171 K HN 0.479 nan 8.250 nan 0.000 0.500 172 E N 0.288 120.548 120.200 0.100 0.000 2.349 172 E HA 0.308 4.658 4.350 0.000 0.000 0.265 172 E C -0.794 175.909 176.600 0.172 0.000 1.064 172 E CA -0.975 55.507 56.400 0.136 0.000 0.886 172 E CB 1.451 31.239 29.700 0.146 0.000 1.036 172 E HN 0.245 nan 8.360 nan 0.000 0.413 173 V N 2.509 122.553 119.914 0.217 0.000 2.540 173 V HA 0.393 4.513 4.120 0.000 0.000 0.302 173 V C -0.975 175.284 176.094 0.275 0.000 1.035 173 V CA -1.106 61.351 62.300 0.263 0.000 0.873 173 V CB 1.428 33.460 31.823 0.347 0.000 0.992 173 V HN 0.664 nan 8.190 nan 0.000 0.428 174 L N 7.552 128.953 121.223 0.295 0.000 2.281 174 L HA 0.743 5.083 4.340 0.000 0.000 0.285 174 L C -0.320 176.742 176.870 0.320 0.000 1.074 174 L CA 0.299 55.346 54.840 0.344 0.000 0.817 174 L CB 1.427 43.696 42.059 0.350 0.000 1.168 174 L HN 0.878 nan 8.230 nan 0.000 0.434 175 V N 6.434 126.557 119.914 0.349 0.000 2.588 175 V HA 0.681 4.801 4.120 0.000 0.000 0.304 175 V C -1.037 175.335 176.094 0.463 0.000 1.042 175 V CA -0.554 61.941 62.300 0.326 0.000 0.877 175 V CB 1.817 33.808 31.823 0.279 0.000 0.996 175 V HN 0.739 nan 8.190 nan 0.000 0.425 176 L N 6.598 128.043 121.223 0.370 0.000 2.333 176 L HA 0.924 5.264 4.340 0.000 0.000 0.269 176 L C -0.403 176.691 176.870 0.373 0.000 1.010 176 L CA -0.133 54.872 54.840 0.275 0.000 0.818 176 L CB 1.843 43.973 42.059 0.118 0.000 1.306 176 L HN 0.966 nan 8.230 nan 0.000 0.430 177 W N 0.331 121.693 121.300 0.102 0.000 3.018 177 W HA 0.903 5.563 4.660 0.000 0.000 0.352 177 W C -0.735 175.766 176.519 -0.030 0.000 1.230 177 W CA -1.203 56.155 57.345 0.021 0.000 1.162 177 W CB 1.188 30.701 29.460 0.088 0.000 1.483 177 W HN 0.642 nan 8.180 nan 0.000 0.584 178 G N 0.725 109.552 108.800 0.045 0.000 2.563 178 G HA2 0.690 4.650 3.960 0.000 0.000 0.302 178 G HA3 0.690 4.650 3.960 0.000 0.000 0.302 178 G C -2.031 172.768 174.900 -0.168 0.000 1.301 178 G CA -1.134 43.841 45.100 -0.209 0.000 0.965 178 G HN 1.209 nan 8.290 nan 0.000 0.480 179 I N -0.725 119.686 120.570 -0.264 0.000 2.474 179 I HA 0.571 4.741 4.170 0.000 0.000 0.294 179 I C -0.589 175.278 176.117 -0.417 0.000 1.005 179 I CA -0.917 60.181 61.300 -0.337 0.000 1.113 179 I CB 2.118 39.874 38.000 -0.406 0.000 1.289 179 I HN 0.612 nan 8.210 nan 0.000 0.436 180 H N 6.242 124.979 119.070 -0.556 0.000 2.467 180 H HA 0.403 4.959 4.556 0.000 0.000 0.326 180 H C -1.131 173.911 175.328 -0.476 0.000 1.094 180 H CA -0.694 55.066 56.048 -0.481 0.000 1.253 180 H CB 0.828 30.350 29.762 -0.400 0.000 1.439 180 H HN 0.687 nan 8.280 nan 0.000 0.479 181 H N 6.458 125.230 119.070 -0.496 0.000 2.661 181 H HA 0.211 4.767 4.556 0.000 0.000 0.290 181 H C -2.330 172.729 175.328 -0.448 0.000 1.082 181 H CA -1.843 53.998 56.048 -0.344 0.000 1.234 181 H CB 1.163 30.848 29.762 -0.129 0.000 1.387 181 H HN 0.521 nan 8.280 nan 0.000 0.476 182 P HA -0.031 nan 4.420 nan 0.000 0.271 182 P C 1.157 178.487 177.300 0.049 0.000 1.244 182 P CA 0.027 63.095 63.100 -0.052 0.000 0.793 182 P CB 1.087 32.851 31.700 0.107 0.000 0.984 183 S N -1.027 114.732 115.700 0.099 0.000 2.371 183 S HA 0.005 4.475 4.470 0.000 0.000 0.224 183 S C 0.720 175.360 174.600 0.067 0.000 1.029 183 S CA 1.577 59.829 58.200 0.087 0.000 0.978 183 S CB -0.426 62.836 63.200 0.103 0.000 0.833 183 S HN 0.783 nan 8.310 nan 0.000 0.466 184 T N -2.646 111.949 114.554 0.069 0.000 2.883 184 T HA 0.489 4.839 4.350 0.000 0.000 0.301 184 T C 0.719 175.453 174.700 0.056 0.000 1.158 184 T CA -0.346 61.787 62.100 0.055 0.000 1.007 184 T CB 1.384 70.280 68.868 0.047 0.000 1.186 184 T HN -0.143 nan 8.240 nan 0.000 0.499 185 S N 0.719 116.447 115.700 0.048 0.000 2.374 185 S HA -0.139 4.331 4.470 0.000 0.000 0.227 185 S C 2.438 177.062 174.600 0.040 0.000 1.037 185 S CA 1.564 59.791 58.200 0.046 0.000 1.024 185 S CB -0.935 62.287 63.200 0.037 0.000 0.861 185 S HN 0.966 nan 8.310 nan 0.000 0.456 186 A N 1.854 124.694 122.820 0.033 0.000 1.933 186 A HA -0.161 4.159 4.320 0.000 0.000 0.218 186 A C 1.889 179.483 177.584 0.017 0.000 1.175 186 A CA 1.630 53.680 52.037 0.022 0.000 0.628 186 A CB -0.546 18.465 19.000 0.018 0.000 0.814 186 A HN 0.372 nan 8.150 nan 0.000 0.444 187 D N -1.015 119.404 120.400 0.032 0.000 2.103 187 D HA -0.129 4.512 4.640 0.000 0.000 0.199 187 D C 2.114 178.425 176.300 0.018 0.000 0.978 187 D CA 1.677 55.695 54.000 0.031 0.000 0.829 187 D CB -0.384 40.464 40.800 0.080 0.000 0.981 187 D HN 0.536 nan 8.370 nan 0.000 0.464 188 Q N 1.121 120.963 119.800 0.071 0.000 2.045 188 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 188 Q C 2.013 178.056 176.000 0.071 0.000 0.991 188 Q CA 1.803 57.684 55.803 0.131 0.000 0.851 188 Q CB -0.358 28.463 28.738 0.139 0.000 0.911 188 Q HN 0.223 nan 8.270 nan 0.000 0.418 189 Q N -0.791 119.033 119.800 0.039 0.000 2.119 189 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 189 Q C 2.128 178.116 176.000 -0.019 0.000 0.972 189 Q CA 1.577 57.395 55.803 0.025 0.000 0.847 189 Q CB -0.264 28.489 28.738 0.024 0.000 0.903 189 Q HN 0.485 nan 8.270 nan 0.000 0.433 190 S N -0.235 115.436 115.700 -0.049 0.000 2.402 190 S HA -0.060 4.410 4.470 0.000 0.000 0.229 190 S C 1.916 176.413 174.600 -0.172 0.000 1.021 190 S CA 0.728 58.877 58.200 -0.085 0.000 0.974 190 S CB -0.000 63.156 63.200 -0.072 0.000 0.800 190 S HN 0.397 nan 8.310 nan 0.000 0.484 191 L N -1.131 119.909 121.223 -0.305 0.000 2.202 191 L HA 0.171 4.511 4.340 0.000 0.000 0.205 191 L C 1.182 177.707 176.870 -0.575 0.000 1.083 191 L CA 0.767 55.238 54.840 -0.614 0.000 0.790 191 L CB -0.065 41.338 42.059 -1.094 0.000 0.942 191 L HN 0.364 nan 8.230 nan 0.000 0.452 192 Y N -2.437 117.862 120.300 -0.001 0.000 2.563 192 Y HA 0.206 4.756 4.550 0.000 0.000 0.250 192 Y C 1.443 177.328 175.900 -0.026 0.000 1.126 192 Y CA -0.358 57.701 58.100 -0.069 0.000 1.231 192 Y CB 0.327 38.614 38.460 -0.288 0.000 1.288 192 Y HN -0.008 nan 8.280 nan 0.000 0.537 193 Q N 0.604 120.465 119.800 0.102 0.000 2.234 193 Q HA -0.270 4.070 4.340 0.000 0.000 0.178 193 Q C -0.607 175.437 176.000 0.073 0.000 2.907 193 Q CA 2.173 58.026 55.803 0.082 0.000 0.208 193 Q CB -1.480 27.323 28.738 0.107 0.000 0.209 193 Q HN 0.478 nan 8.270 nan 0.000 0.389 194 N N 1.413 120.155 118.700 0.071 0.000 2.416 194 N HA 0.456 5.196 4.740 0.000 0.000 0.265 194 N C -0.276 175.261 175.510 0.044 0.000 1.195 194 N CA 0.792 53.870 53.050 0.048 0.000 0.943 194 N CB 0.804 39.309 38.487 0.030 0.000 1.115 194 N HN 0.564 nan 8.380 nan 0.000 0.481 195 A N 1.658 124.508 122.820 0.050 0.000 2.448 195 A HA 0.072 4.392 4.320 0.000 0.000 0.239 195 A C 0.824 178.436 177.584 0.047 0.000 1.080 195 A CA 0.035 52.102 52.037 0.049 0.000 0.779 195 A CB -0.023 19.004 19.000 0.046 0.000 1.026 195 A HN 0.772 nan 8.150 nan 0.000 0.499 196 D N -1.903 118.527 120.400 0.050 0.000 2.699 196 D HA -0.091 4.549 4.640 0.000 0.000 0.239 196 D C 0.225 176.573 176.300 0.081 0.000 1.136 196 D CA 1.204 55.243 54.000 0.065 0.000 0.668 196 D CB -1.354 39.485 40.800 0.065 0.000 1.060 196 D HN 1.078 nan 8.370 nan 0.000 0.429 197 A N 0.507 123.342 122.820 0.026 0.000 2.287 197 A HA 0.623 4.943 4.320 0.000 0.000 0.273 197 A C -0.003 177.620 177.584 0.065 0.000 1.091 197 A CA 0.087 52.097 52.037 -0.045 0.000 0.817 197 A CB 0.548 19.410 19.000 -0.229 0.000 1.069 197 A HN 0.657 nan 8.150 nan 0.000 0.492 198 Y N -2.405 117.871 120.300 -0.039 0.000 2.625 198 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 198 Y C -1.118 174.802 175.900 0.032 0.000 1.123 198 Y CA -1.484 56.626 58.100 0.017 0.000 1.046 198 Y CB 0.958 39.446 38.460 0.047 0.000 1.299 198 Y HN 0.465 nan 8.280 nan 0.000 0.464 199 V N 2.382 122.441 119.914 0.243 0.000 2.789 199 V HA 0.529 4.649 4.120 0.000 0.000 0.311 199 V C -1.451 174.946 176.094 0.504 0.000 1.073 199 V CA -0.783 61.641 62.300 0.207 0.000 0.921 199 V CB 1.914 33.801 31.823 0.108 0.000 1.009 199 V HN 0.792 nan 8.190 nan 0.000 0.426 200 F N 3.960 124.063 119.950 0.256 0.000 2.540 200 F HA 0.860 5.387 4.527 0.000 0.000 0.317 200 F C -0.961 174.865 175.800 0.043 0.000 1.104 200 F CA -0.574 57.538 58.000 0.186 0.000 0.913 200 F CB 1.966 41.056 39.000 0.149 0.000 1.170 200 F HN 0.282 nan 8.300 nan 0.000 0.450 201 V N 4.459 123.656 119.914 -1.194 0.000 2.638 201 V HA 0.877 4.997 4.120 0.000 0.000 0.306 201 V C -0.199 175.170 176.094 -1.209 0.000 1.052 201 V CA -0.480 61.149 62.300 -1.118 0.000 0.885 201 V CB 1.444 32.680 31.823 -0.980 0.000 0.999 201 V HN 1.069 nan 8.190 nan 0.000 0.424 202 G N 1.915 110.290 108.800 -0.709 0.000 2.667 202 G HA2 0.799 4.759 3.960 0.000 0.000 0.298 202 G HA3 0.799 4.759 3.960 0.000 0.000 0.298 202 G C -0.567 174.304 174.900 -0.049 0.000 1.377 202 G CA 0.172 45.155 45.100 -0.196 0.000 0.964 202 G HN 0.881 nan 8.290 nan 0.000 0.493 203 T N -2.616 111.980 114.554 0.070 0.000 2.550 203 T HA 0.516 4.866 4.350 0.000 0.000 0.256 203 T C 1.298 176.051 174.700 0.089 0.000 0.866 203 T CA 0.423 62.565 62.100 0.070 0.000 1.163 203 T CB 0.978 69.895 68.868 0.082 0.000 1.460 203 T HN 0.262 nan 8.240 nan 0.000 0.498 204 S N 0.370 116.118 115.700 0.079 0.000 2.436 204 S HA 0.108 4.578 4.470 0.000 0.000 0.228 204 S C 1.431 176.074 174.600 0.072 0.000 1.014 204 S CA 0.477 58.717 58.200 0.068 0.000 0.950 204 S CB -0.215 63.018 63.200 0.054 0.000 0.784 204 S HN 0.515 nan 8.310 nan 0.000 0.504 205 K N -0.660 119.799 120.400 0.097 0.000 2.425 205 K HA 0.277 4.598 4.320 0.000 0.000 0.201 205 K C -0.364 176.307 176.600 0.118 0.000 1.128 205 K CA -0.023 56.320 56.287 0.094 0.000 1.000 205 K CB 0.173 32.732 32.500 0.098 0.000 0.961 205 K HN 0.377 nan 8.250 nan 0.000 0.555 206 Y N 1.010 121.313 120.300 0.004 0.000 2.360 206 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 206 Y C -0.717 175.153 175.900 -0.051 0.000 1.039 206 Y CA -0.665 57.424 58.100 -0.019 0.000 1.109 206 Y CB 1.692 40.145 38.460 -0.012 0.000 1.201 206 Y HN -0.118 nan 8.280 nan 0.000 0.458 207 S N 6.388 121.802 115.700 -0.478 0.000 2.652 207 S HA 0.491 4.961 4.470 0.000 0.000 0.273 207 S C -1.869 172.450 174.600 -0.468 0.000 1.172 207 S CA -0.795 57.247 58.200 -0.263 0.000 1.009 207 S CB 0.549 63.778 63.200 0.048 0.000 1.094 207 S HN 0.770 nan 8.310 nan 0.000 0.471 208 K N 3.342 123.417 120.400 -0.542 0.000 2.550 208 K HA 0.412 4.732 4.320 0.000 0.000 0.252 208 K C -1.598 174.669 176.600 -0.556 0.000 0.943 208 K CA -0.677 55.262 56.287 -0.581 0.000 0.806 208 K CB 1.565 33.587 32.500 -0.797 0.000 1.289 208 K HN 0.562 nan 8.250 nan 0.000 0.435 209 K N 3.837 124.027 120.400 -0.350 0.000 2.130 209 K HA 0.423 4.743 4.320 0.000 0.000 0.268 209 K C -1.382 174.974 176.600 -0.406 0.000 0.983 209 K CA -0.497 55.711 56.287 -0.132 0.000 0.893 209 K CB 0.592 33.118 32.500 0.044 0.000 1.066 209 K HN 0.383 nan 8.250 nan 0.000 0.450 210 F N 2.216 122.222 119.950 0.092 0.000 2.551 210 F HA 0.465 4.992 4.527 0.000 0.000 0.316 210 F C 0.030 175.886 175.800 0.092 0.000 1.089 210 F CA -0.929 57.111 58.000 0.065 0.000 0.915 210 F CB 1.974 40.982 39.000 0.012 0.000 1.186 210 F HN 0.196 nan 8.300 nan 0.000 0.456 211 K N 2.413 122.977 120.400 0.273 0.000 2.316 211 K HA 0.504 4.824 4.320 0.000 0.000 0.251 211 K C -2.799 173.924 176.600 0.205 0.000 0.934 211 K CA -2.068 54.335 56.287 0.193 0.000 0.802 211 K CB 2.227 34.812 32.500 0.143 0.000 1.171 211 K HN 0.208 nan 8.250 nan 0.000 0.426 212 P HA 0.017 nan 4.420 nan 0.000 0.267 212 P C -1.195 176.258 177.300 0.256 0.000 1.205 212 P CA 0.072 63.264 63.100 0.153 0.000 0.765 212 P CB 0.435 32.152 31.700 0.029 0.000 0.828 213 E N 2.890 123.364 120.200 0.457 0.000 2.042 213 E HA 0.245 4.595 4.350 0.000 0.000 0.260 213 E C -0.318 176.345 176.600 0.105 0.000 0.975 213 E CA -0.340 56.141 56.400 0.136 0.000 0.799 213 E CB 0.092 29.732 29.700 -0.101 0.000 1.131 213 E HN 0.407 nan 8.360 nan 0.000 0.423 214 I N 3.109 123.730 120.570 0.086 0.000 2.337 214 I HA 0.447 4.617 4.170 0.000 0.000 0.291 214 I C 0.137 176.281 176.117 0.046 0.000 1.046 214 I CA 0.093 61.434 61.300 0.069 0.000 1.324 214 I CB 0.922 38.962 38.000 0.067 0.000 1.409 214 I HN 0.464 nan 8.210 nan 0.000 0.494 215 A N 6.411 129.256 122.820 0.043 0.000 2.549 215 A HA 0.530 4.850 4.320 0.000 0.000 0.291 215 A C -1.238 176.368 177.584 0.036 0.000 1.034 215 A CA -0.659 51.398 52.037 0.032 0.000 0.655 215 A CB 0.860 19.872 19.000 0.019 0.000 1.299 215 A HN 0.705 nan 8.150 nan 0.000 0.427 216 I N 0.945 121.534 120.570 0.032 0.000 2.312 216 I HA 0.690 4.860 4.170 0.000 0.000 0.291 216 I C -0.008 176.125 176.117 0.026 0.000 1.031 216 I CA -0.410 60.910 61.300 0.034 0.000 1.293 216 I CB 0.536 38.555 38.000 0.033 0.000 1.403 216 I HN 0.659 nan 8.210 nan 0.000 0.484 217 R N 6.985 127.502 120.500 0.028 0.000 2.549 217 R HA 0.540 4.880 4.340 0.000 0.000 0.267 217 R C -2.448 173.863 176.300 0.018 0.000 1.045 217 R CA -1.630 54.482 56.100 0.020 0.000 1.115 217 R CB -0.045 30.268 30.300 0.021 0.000 1.121 217 R HN 0.464 nan 8.270 nan 0.000 0.543 218 P HA -0.034 nan 4.420 nan 0.000 0.265 218 P C -0.809 176.494 177.300 0.005 0.000 1.193 218 P CA 0.222 63.328 63.100 0.010 0.000 0.765 218 P CB 0.428 32.133 31.700 0.008 0.000 0.823 219 K N 1.779 122.181 120.400 0.004 0.000 2.472 219 K HA 0.165 4.485 4.320 0.000 0.000 0.280 219 K C -0.448 176.144 176.600 -0.013 0.000 1.028 219 K CA 0.315 56.600 56.287 -0.004 0.000 1.045 219 K CB 0.132 32.632 32.500 0.001 0.000 0.902 219 K HN 0.220 nan 8.250 nan 0.000 0.478 220 V N 4.397 124.292 119.914 -0.032 0.000 2.638 220 V HA 0.235 4.355 4.120 0.000 0.000 0.306 220 V C 0.114 176.172 176.094 -0.060 0.000 1.052 220 V CA -0.957 61.322 62.300 -0.036 0.000 0.885 220 V CB 1.661 33.465 31.823 -0.031 0.000 0.999 220 V HN 0.865 nan 8.190 nan 0.000 0.424 221 R N 2.686 123.163 120.500 -0.038 0.000 3.358 221 R HA -0.264 4.077 4.340 0.000 0.000 0.248 221 R C 0.468 176.745 176.300 -0.039 0.000 0.981 221 R CA 0.992 57.072 56.100 -0.034 0.000 0.662 221 R CB -1.318 28.959 30.300 -0.037 0.000 1.037 221 R HN 1.010 nan 8.270 nan 0.000 0.460 222 D N -1.628 118.756 120.400 -0.026 0.000 3.077 222 D HA -0.149 4.491 4.640 0.000 0.000 0.212 222 D C -0.768 175.522 176.300 -0.016 0.000 1.125 222 D CA 1.716 55.709 54.000 -0.011 0.000 0.970 222 D CB -0.052 40.752 40.800 0.007 0.000 1.110 222 D HN 0.367 nan 8.370 nan 0.000 0.419 223 Q N -0.031 119.731 119.800 -0.063 0.000 2.316 223 Q HA 0.411 4.751 4.340 0.000 0.000 0.264 223 Q C 0.615 176.599 176.000 -0.027 0.000 0.987 223 Q CA -0.240 55.518 55.803 -0.076 0.000 0.852 223 Q CB 1.558 30.098 28.738 -0.330 0.000 1.287 223 Q HN 0.389 nan 8.270 nan 0.000 0.448 224 E N 0.957 121.180 120.200 0.038 0.000 2.415 224 E HA 0.128 4.478 4.350 0.000 0.000 0.197 224 E C 0.828 177.477 176.600 0.081 0.000 1.007 224 E CA 0.114 56.544 56.400 0.050 0.000 0.890 224 E CB 0.576 30.307 29.700 0.052 0.000 0.891 224 E HN 0.679 nan 8.360 nan 0.000 0.496 225 G N 0.902 109.792 108.800 0.149 0.000 2.588 225 G HA2 0.306 4.266 3.960 0.000 0.000 0.278 225 G HA3 0.306 4.266 3.960 0.000 0.000 0.278 225 G C 0.059 175.100 174.900 0.235 0.000 1.307 225 G CA -0.413 44.808 45.100 0.203 0.000 1.016 225 G HN -0.092 nan 8.290 nan 0.000 0.503 226 R N -1.328 119.355 120.500 0.305 0.000 2.764 226 R HA 0.450 4.790 4.340 0.000 0.000 0.270 226 R C -1.111 175.422 176.300 0.389 0.000 1.014 226 R CA -0.784 55.533 56.100 0.362 0.000 0.904 226 R CB 1.900 32.306 30.300 0.177 0.000 1.236 226 R HN 0.505 nan 8.270 nan 0.000 0.466 227 M N 1.629 121.407 119.600 0.296 0.000 2.321 227 M HA 0.391 4.871 4.480 0.000 0.000 0.315 227 M C -0.970 175.085 176.300 -0.408 0.000 1.052 227 M CA -0.759 54.464 55.300 -0.128 0.000 0.936 227 M CB 2.006 34.384 32.600 -0.370 0.000 1.639 227 M HN 0.321 nan 8.290 nan 0.000 0.433 228 N N 2.443 120.915 118.700 -0.380 0.000 2.443 228 N HA 0.440 5.180 4.740 0.000 0.000 0.295 228 N C -1.739 173.289 175.510 -0.803 0.000 1.076 228 N CA -0.175 52.604 53.050 -0.452 0.000 0.919 228 N CB 1.152 39.602 38.487 -0.062 0.000 1.176 228 N HN 0.412 nan 8.380 nan 0.000 0.487 229 Y N 1.114 121.032 120.300 -0.637 0.000 2.341 229 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 229 Y C -0.460 174.749 175.900 -1.153 0.000 1.014 229 Y CA -0.603 56.964 58.100 -0.888 0.000 1.111 229 Y CB 0.946 38.657 38.460 -1.248 0.000 1.194 229 Y HN 0.400 nan 8.280 nan 0.000 0.462 230 Y N 2.254 122.064 120.300 -0.817 0.000 2.536 230 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 230 Y C -0.642 174.688 175.900 -0.949 0.000 1.000 230 Y CA -1.542 55.989 58.100 -0.949 0.000 1.051 230 Y CB 2.041 39.607 38.460 -1.489 0.000 1.259 230 Y HN 0.674 nan 8.280 nan 0.000 0.468 231 W N 0.221 121.166 121.300 -0.592 0.000 3.118 231 W HA 0.749 5.409 4.660 0.000 0.000 0.328 231 W C -1.993 174.478 176.519 -0.081 0.000 1.239 231 W CA -1.051 56.117 57.345 -0.295 0.000 1.176 231 W CB 1.548 30.998 29.460 -0.015 0.000 1.433 231 W HN 0.585 nan 8.180 nan 0.000 0.562 232 T N 1.295 116.022 114.554 0.288 0.000 2.853 232 T HA 0.568 4.918 4.350 0.000 0.000 0.311 232 T C -1.620 173.287 174.700 0.345 0.000 1.307 232 T CA -0.646 61.514 62.100 0.101 0.000 1.019 232 T CB 1.516 70.287 68.868 -0.161 0.000 1.264 232 T HN 0.443 nan 8.240 nan 0.000 0.497 233 L N 3.486 124.888 121.223 0.297 0.000 2.255 233 L HA 0.533 4.873 4.340 0.000 0.000 0.289 233 L C -0.244 176.751 176.870 0.208 0.000 1.046 233 L CA -0.945 54.075 54.840 0.299 0.000 0.816 233 L CB 1.487 43.734 42.059 0.314 0.000 1.197 233 L HN 0.390 nan 8.230 nan 0.000 0.427 234 V N 3.581 123.620 119.914 0.208 0.000 2.432 234 V HA 0.126 4.246 4.120 0.000 0.000 0.271 234 V C 0.562 176.747 176.094 0.152 0.000 1.046 234 V CA -0.773 61.629 62.300 0.171 0.000 0.945 234 V CB 0.644 32.587 31.823 0.200 0.000 0.992 234 V HN 0.685 nan 8.190 nan 0.000 0.471 235 E N 5.922 126.192 120.200 0.117 0.000 2.408 235 E HA 0.178 4.528 4.350 0.000 0.000 0.259 235 E C -2.454 174.191 176.600 0.074 0.000 1.110 235 E CA -1.704 54.753 56.400 0.094 0.000 0.929 235 E CB 0.046 29.792 29.700 0.076 0.000 0.971 235 E HN 0.431 nan 8.360 nan 0.000 0.438 236 P HA -0.032 nan 4.420 nan 0.000 0.264 236 P C 0.636 177.945 177.300 0.016 0.000 1.193 236 P CA 1.100 64.221 63.100 0.035 0.000 0.763 236 P CB 0.451 32.169 31.700 0.030 0.000 0.810 237 G N 1.792 110.587 108.800 -0.009 0.000 2.253 237 G HA2 -0.234 3.727 3.960 0.000 0.000 0.251 237 G HA3 -0.234 3.727 3.960 0.000 0.000 0.251 237 G C 0.349 175.236 174.900 -0.021 0.000 0.998 237 G CA 0.187 45.274 45.100 -0.022 0.000 0.621 237 G HN 0.596 nan 8.290 nan 0.000 0.524 238 D N 0.628 121.027 120.400 -0.002 0.000 2.383 238 D HA 0.597 5.237 4.640 0.000 0.000 0.248 238 D C 0.431 176.723 176.300 -0.014 0.000 1.170 238 D CA -0.009 53.996 54.000 0.009 0.000 0.977 238 D CB 0.862 41.688 40.800 0.042 0.000 1.120 238 D HN 0.521 nan 8.370 nan 0.000 0.481 239 K N 1.191 121.594 120.400 0.005 0.000 2.318 239 K HA 0.555 4.875 4.320 0.000 0.000 0.249 239 K C -1.349 175.281 176.600 0.050 0.000 0.942 239 K CA -0.830 55.460 56.287 0.005 0.000 0.808 239 K CB 1.420 33.920 32.500 -0.000 0.000 1.189 239 K HN 0.463 nan 8.250 nan 0.000 0.428 240 I N 3.319 123.948 120.570 0.098 0.000 2.406 240 I HA 0.342 4.512 4.170 0.000 0.000 0.290 240 I C -1.031 175.119 176.117 0.055 0.000 0.999 240 I CA -0.311 61.009 61.300 0.033 0.000 1.124 240 I CB 1.895 39.920 38.000 0.043 0.000 1.289 240 I HN 0.946 nan 8.210 nan 0.000 0.441 241 T N 3.515 118.013 114.554 -0.093 0.000 2.856 241 T HA 0.590 4.940 4.350 0.000 0.000 0.283 241 T C -0.843 173.692 174.700 -0.275 0.000 1.008 241 T CA -0.485 61.611 62.100 -0.007 0.000 0.997 241 T CB 1.215 70.145 68.868 0.103 0.000 0.992 241 T HN 0.284 nan 8.240 nan 0.000 0.454 242 F N 1.041 121.005 119.950 0.023 0.000 2.469 242 F HA 0.654 5.181 4.527 0.000 0.000 0.332 242 F C 0.550 176.364 175.800 0.024 0.000 1.103 242 F CA -0.749 57.214 58.000 -0.062 0.000 0.979 242 F CB 2.073 40.999 39.000 -0.123 0.000 1.137 242 F HN 0.728 nan 8.300 nan 0.000 0.463 243 E N 2.024 122.356 120.200 0.220 0.000 2.292 243 E HA 0.809 5.159 4.350 0.000 0.000 0.272 243 E C -1.837 174.808 176.600 0.075 0.000 0.881 243 E CA -0.851 55.664 56.400 0.192 0.000 0.754 243 E CB 2.149 32.029 29.700 0.298 0.000 1.201 243 E HN 0.767 nan 8.360 nan 0.000 0.425 244 A N 1.783 124.565 122.820 -0.063 0.000 2.577 244 A HA 0.425 4.745 4.320 0.000 0.000 0.297 244 A C -0.286 177.176 177.584 -0.204 0.000 1.060 244 A CA -0.334 51.562 52.037 -0.236 0.000 0.697 244 A CB 1.490 20.398 19.000 -0.154 0.000 1.281 244 A HN 0.581 nan 8.150 nan 0.000 0.402 245 T N -1.393 112.898 114.554 -0.439 0.000 3.182 245 T HA 0.592 4.942 4.350 0.000 0.000 0.277 245 T C 0.657 174.963 174.700 -0.656 0.000 1.013 245 T CA 0.563 62.519 62.100 -0.240 0.000 0.900 245 T CB -0.182 68.561 68.868 -0.210 0.000 1.098 245 T HN 2.450 nan 8.240 nan 0.000 0.543 246 G N 0.873 109.130 108.800 -0.905 0.000 2.352 246 G HA2 0.343 4.303 3.960 0.000 0.000 0.302 246 G HA3 0.343 4.303 3.960 0.000 0.000 0.302 246 G C -0.528 173.755 174.900 -1.027 0.000 1.370 246 G CA -0.279 44.002 45.100 -1.364 0.000 0.918 246 G HN 0.100 nan 8.290 nan 0.000 0.610 247 N N -2.675 115.065 118.700 -1.602 0.000 2.857 247 N HA -0.195 4.545 4.740 0.000 0.000 0.242 247 N C 0.189 175.415 175.510 -0.473 0.000 0.983 247 N CA 1.417 53.878 53.050 -0.982 0.000 0.934 247 N CB -0.880 37.203 38.487 -0.672 0.000 1.115 247 N HN 1.096 nan 8.380 nan 0.000 0.593 248 L N 0.900 121.898 121.223 -0.375 0.000 2.265 248 L HA 0.534 4.874 4.340 0.000 0.000 0.288 248 L C -0.154 176.593 176.870 -0.206 0.000 1.058 248 L CA -0.934 53.753 54.840 -0.256 0.000 0.809 248 L CB 1.196 43.112 42.059 -0.238 0.000 1.179 248 L HN 0.037 nan 8.230 nan 0.000 0.429 249 V N 6.954 126.754 119.914 -0.190 0.000 2.364 249 V HA 0.487 4.607 4.120 0.000 0.000 0.272 249 V C -0.345 175.691 176.094 -0.096 0.000 1.036 249 V CA -0.344 61.874 62.300 -0.136 0.000 0.880 249 V CB 1.480 33.206 31.823 -0.163 0.000 0.991 249 V HN 0.621 nan 8.190 nan 0.000 0.460 250 V N 8.948 128.752 119.914 -0.184 0.000 2.743 250 V HA 0.509 4.629 4.120 0.000 0.000 0.301 250 V C -1.986 174.056 176.094 -0.086 0.000 1.057 250 V CA -1.853 60.260 62.300 -0.311 0.000 1.006 250 V CB 2.054 33.482 31.823 -0.660 0.000 1.024 250 V HN 0.926 nan 8.190 nan 0.000 0.473 251 P HA 0.284 nan 4.420 nan 0.000 0.271 251 P C -0.125 177.240 177.300 0.109 0.000 1.218 251 P CA -0.049 63.082 63.100 0.053 0.000 0.780 251 P CB 0.819 32.542 31.700 0.037 0.000 0.901 252 R N 1.632 122.126 120.500 -0.010 0.000 2.215 252 R HA 0.170 4.510 4.340 0.000 0.000 0.190 252 R C -0.215 175.766 176.300 -0.530 0.000 0.968 252 R CA 0.336 56.350 56.100 -0.143 0.000 1.122 252 R CB 0.285 30.552 30.300 -0.057 0.000 1.151 252 R HN 0.389 nan 8.270 nan 0.000 0.582 253 Y N 0.176 120.289 120.300 -0.311 0.000 2.409 253 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 253 Y C 0.127 175.531 175.900 -0.827 0.000 1.033 253 Y CA -0.682 57.059 58.100 -0.597 0.000 1.094 253 Y CB 2.149 40.294 38.460 -0.524 0.000 1.210 253 Y HN 0.184 nan 8.280 nan 0.000 0.456 254 A N 2.153 124.329 122.820 -1.073 0.000 2.414 254 A HA 0.917 5.237 4.320 0.000 0.000 0.278 254 A C -1.939 174.889 177.584 -1.260 0.000 1.228 254 A CA -0.694 50.734 52.037 -1.014 0.000 0.857 254 A CB 0.981 19.494 19.000 -0.813 0.000 1.389 254 A HN 0.556 nan 8.150 nan 0.000 0.452 255 F N -0.374 119.467 119.950 -0.182 0.000 2.536 255 F HA 0.605 5.132 4.527 0.000 0.000 0.322 255 F C 0.530 176.320 175.800 -0.016 0.000 1.144 255 F CA -0.462 57.417 58.000 -0.201 0.000 0.924 255 F CB 1.924 40.656 39.000 -0.446 0.000 1.181 255 F HN 0.660 nan 8.300 nan 0.000 0.438 256 A N 6.288 129.224 122.820 0.193 0.000 2.362 256 A HA 0.855 5.175 4.320 0.000 0.000 0.276 256 A C -0.259 177.349 177.584 0.039 0.000 1.153 256 A CA -0.270 51.840 52.037 0.121 0.000 0.813 256 A CB 0.227 19.240 19.000 0.021 0.000 1.081 256 A HN 0.863 nan 8.150 nan 0.000 0.507 257 M N 0.781 120.441 119.600 0.100 0.000 2.578 257 M HA 0.660 5.141 4.480 0.000 0.000 0.276 257 M C -1.111 175.254 176.300 0.108 0.000 1.245 257 M CA -0.542 54.839 55.300 0.135 0.000 0.871 257 M CB 1.964 34.728 32.600 0.273 0.000 1.722 257 M HN 0.480 nan 8.290 nan 0.000 0.473 258 E N 1.424 121.670 120.200 0.077 0.000 2.186 258 E HA 0.481 4.831 4.350 0.000 0.000 0.255 258 E C -1.202 175.403 176.600 0.009 0.000 0.881 258 E CA -0.579 55.845 56.400 0.040 0.000 0.752 258 E CB 1.560 31.270 29.700 0.017 0.000 1.176 258 E HN 0.560 nan 8.360 nan 0.000 0.421 259 R N 1.913 122.431 120.500 0.029 0.000 2.738 259 R HA 0.098 4.438 4.340 0.000 0.000 0.268 259 R C 0.652 176.941 176.300 -0.018 0.000 1.062 259 R CA 0.375 56.479 56.100 0.007 0.000 1.158 259 R CB 0.350 30.676 30.300 0.044 0.000 1.046 259 R HN 0.482 nan 8.270 nan 0.000 0.493 260 N N -0.608 118.071 118.700 -0.036 0.000 2.426 260 N HA 0.399 5.139 4.740 0.000 0.000 0.205 260 N C -0.716 174.788 175.510 -0.009 0.000 1.040 260 N CA 0.943 53.972 53.050 -0.036 0.000 0.990 260 N CB 0.502 38.952 38.487 -0.062 0.000 1.215 260 N HN 0.612 nan 8.380 nan 0.000 0.491 261 A N -1.743 121.076 122.820 -0.003 0.000 3.004 261 A HA 0.473 4.793 4.320 0.000 0.000 0.276 261 A C -1.026 176.563 177.584 0.008 0.000 1.011 261 A CA -0.277 51.764 52.037 0.006 0.000 0.550 261 A CB -0.661 18.341 19.000 0.003 0.000 1.607 261 A HN 0.241 nan 8.150 nan 0.000 0.762 262 G N 0.521 109.326 108.800 0.008 0.000 2.444 262 G HA2 0.526 4.486 3.960 0.000 0.000 0.303 262 G HA3 0.526 4.486 3.960 0.000 0.000 0.303 262 G C 0.035 174.939 174.900 0.006 0.000 1.032 262 G CA 1.022 46.126 45.100 0.007 0.000 1.137 262 G HN 1.040 nan 8.290 nan 0.000 0.430 263 S N 0.947 116.658 115.700 0.018 0.000 2.795 263 S HA 0.953 5.423 4.470 0.000 0.000 0.308 263 S C 0.522 175.136 174.600 0.024 0.000 1.098 263 S CA 0.087 58.305 58.200 0.030 0.000 0.934 263 S CB 1.602 64.850 63.200 0.080 0.000 1.300 263 S HN 1.023 nan 8.310 nan 0.000 0.566 264 G N -0.180 108.646 108.800 0.042 0.000 2.749 264 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 264 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 264 G C -2.074 172.850 174.900 0.039 0.000 1.352 264 G CA -0.574 44.533 45.100 0.012 0.000 0.789 264 G HN 0.579 nan 8.290 nan 0.000 0.509 265 I N 0.856 121.418 120.570 -0.012 0.000 2.406 265 I HA 0.444 4.614 4.170 0.000 0.000 0.290 265 I C 0.048 176.150 176.117 -0.025 0.000 0.999 265 I CA -0.736 60.546 61.300 -0.030 0.000 1.124 265 I CB 1.929 39.867 38.000 -0.104 0.000 1.289 265 I HN 0.583 nan 8.210 nan 0.000 0.441 266 I N 6.112 126.692 120.570 0.017 0.000 2.412 266 I HA 0.675 4.845 4.170 0.000 0.000 0.296 266 I C -0.605 175.483 176.117 -0.048 0.000 0.987 266 I CA -0.808 60.478 61.300 -0.023 0.000 1.180 266 I CB 1.593 39.581 38.000 -0.019 0.000 1.340 266 I HN 0.538 nan 8.210 nan 0.000 0.455 267 I N 4.366 124.898 120.570 -0.064 0.000 2.321 267 I HA 0.778 4.948 4.170 0.000 0.000 0.291 267 I C -0.221 175.866 176.117 -0.049 0.000 0.998 267 I CA 0.257 61.519 61.300 -0.064 0.000 1.227 267 I CB 1.228 39.189 38.000 -0.065 0.000 1.368 267 I HN 0.718 nan 8.210 nan 0.000 0.466 268 S N 3.578 119.258 115.700 -0.034 0.000 2.565 268 S HA 0.384 4.854 4.470 0.000 0.000 0.274 268 S C -0.718 173.887 174.600 0.009 0.000 1.144 268 S CA -0.641 57.548 58.200 -0.019 0.000 0.849 268 S CB 1.339 64.522 63.200 -0.029 0.000 1.103 268 S HN 0.708 nan 8.310 nan 0.000 0.455 269 D N 1.811 122.216 120.400 0.009 0.000 2.363 269 D HA 0.166 4.806 4.640 0.000 0.000 0.214 269 D C 0.061 176.374 176.300 0.021 0.000 1.093 269 D CA 0.265 54.278 54.000 0.022 0.000 0.837 269 D CB 0.440 41.248 40.800 0.013 0.000 0.948 269 D HN 0.517 nan 8.370 nan 0.000 0.507 270 T N 3.854 118.418 114.554 0.016 0.000 2.902 270 T HA 0.134 4.484 4.350 0.000 0.000 0.301 270 T C -2.102 172.601 174.700 0.006 0.000 1.012 270 T CA -0.825 61.287 62.100 0.020 0.000 1.151 270 T CB 1.103 69.980 68.868 0.014 0.000 0.946 270 T HN 0.072 nan 8.240 nan 0.000 0.542 271 P HA 0.198 nan 4.420 nan 0.000 0.272 271 P C -0.255 177.000 177.300 -0.074 0.000 1.223 271 P CA -0.492 62.572 63.100 -0.060 0.000 0.784 271 P CB 0.675 32.365 31.700 -0.016 0.000 0.923 272 V N 3.199 122.967 119.914 -0.244 0.000 2.509 272 V HA 0.316 4.436 4.120 0.000 0.000 0.284 272 V C -0.781 175.161 176.094 -0.254 0.000 1.047 272 V CA -0.079 62.095 62.300 -0.210 0.000 0.952 272 V CB 0.115 31.733 31.823 -0.342 0.000 0.988 272 V HN 0.554 nan 8.190 nan 0.000 0.469 273 H N 3.013 122.040 119.070 -0.073 0.000 2.690 273 H HA 0.430 4.986 4.556 0.000 0.000 0.368 273 H C -0.930 174.378 175.328 -0.033 0.000 1.150 273 H CA -0.521 55.498 56.048 -0.048 0.000 1.174 273 H CB 1.600 31.346 29.762 -0.028 0.000 1.684 273 H HN 0.782 nan 8.280 nan 0.000 0.538 274 D N 1.705 122.167 120.400 0.102 0.000 2.349 274 D HA 0.202 4.842 4.640 0.000 0.000 0.266 274 D C -1.052 175.302 176.300 0.090 0.000 1.293 274 D CA 0.439 54.480 54.000 0.069 0.000 0.926 274 D CB -0.205 40.623 40.800 0.046 0.000 1.090 274 D HN 0.503 nan 8.370 nan 0.000 0.502 275 c N 5.047 123.686 118.600 0.066 0.000 3.244 275 c HA 0.334 4.904 4.570 0.000 0.000 0.442 275 c C -1.685 172.434 174.090 0.048 0.000 0.949 275 c CA -1.005 55.358 56.329 0.055 0.000 1.132 275 c CB 0.634 43.191 42.510 0.079 0.000 1.561 275 c HN 0.636 nan 8.230 nan 0.000 0.639 276 N N 2.821 121.541 118.700 0.033 0.000 2.400 276 N HA 0.738 5.478 4.740 0.000 0.000 0.288 276 N C -0.751 174.774 175.510 0.025 0.000 1.024 276 N CA 0.315 53.384 53.050 0.031 0.000 0.894 276 N CB 2.166 40.666 38.487 0.022 0.000 1.173 276 N HN 0.899 nan 8.380 nan 0.000 0.487 277 T N -0.466 114.104 114.554 0.027 0.000 2.864 277 T HA 0.390 4.740 4.350 0.000 0.000 0.299 277 T C 0.689 175.390 174.700 0.002 0.000 1.166 277 T CA -0.351 61.756 62.100 0.012 0.000 1.007 277 T CB 0.917 69.790 68.868 0.008 0.000 1.219 277 T HN 0.534 nan 8.240 nan 0.000 0.506 278 T N -1.532 113.016 114.554 -0.010 0.000 3.010 278 T HA 0.311 4.661 4.350 0.000 0.000 0.257 278 T C 0.463 175.141 174.700 -0.037 0.000 1.020 278 T CA -0.226 61.863 62.100 -0.019 0.000 0.938 278 T CB -0.277 68.583 68.868 -0.014 0.000 1.049 278 T HN 0.540 nan 8.240 nan 0.000 0.522 279 c N 2.135 120.710 118.600 -0.043 0.000 2.505 279 c HA 0.754 5.324 4.570 0.000 0.000 0.342 279 c C -1.389 172.651 174.090 -0.083 0.000 1.121 279 c CA -0.440 55.852 56.329 -0.061 0.000 1.306 279 c CB 0.791 43.282 42.510 -0.032 0.000 1.897 279 c HN 0.590 nan 8.230 nan 0.000 0.446 280 Q N 3.079 122.788 119.800 -0.151 0.000 2.337 280 Q HA 0.782 5.122 4.340 0.000 0.000 0.266 280 Q C -0.097 175.777 176.000 -0.211 0.000 1.023 280 Q CA 0.088 55.774 55.803 -0.195 0.000 0.829 280 Q CB 1.947 30.477 28.738 -0.347 0.000 1.306 280 Q HN 0.918 nan 8.270 nan 0.000 0.449 281 T N 0.153 114.589 114.554 -0.197 0.000 2.916 281 T HA 0.608 4.958 4.350 0.000 0.000 0.292 281 T C -2.117 172.402 174.700 -0.301 0.000 1.064 281 T CA -2.137 59.797 62.100 -0.277 0.000 1.011 281 T CB 1.435 70.152 68.868 -0.252 0.000 1.152 281 T HN 0.416 nan 8.240 nan 0.000 0.510 282 P HA 0.063 nan 4.420 nan 0.000 0.225 282 P C 0.925 178.085 177.300 -0.233 0.000 1.148 282 P CA 0.902 63.813 63.100 -0.313 0.000 0.779 282 P CB 0.096 31.548 31.700 -0.412 0.000 0.780 283 K N -1.578 118.642 120.400 -0.300 0.000 2.323 283 K HA 0.318 4.638 4.320 0.000 0.000 0.197 283 K C 1.047 177.444 176.600 -0.338 0.000 1.043 283 K CA 0.601 56.694 56.287 -0.322 0.000 0.997 283 K CB 0.297 32.496 32.500 -0.502 0.000 0.807 283 K HN 0.161 nan 8.250 nan 0.000 0.497 284 G N 0.128 108.771 108.800 -0.261 0.000 2.336 284 G HA2 0.364 4.325 3.960 0.000 0.000 0.300 284 G HA3 0.364 4.325 3.960 0.000 0.000 0.300 284 G C -1.843 173.039 174.900 -0.031 0.000 1.375 284 G CA -0.546 44.527 45.100 -0.046 0.000 0.885 284 G HN 0.112 nan 8.290 nan 0.000 0.599 285 A N -0.530 122.316 122.820 0.043 0.000 2.302 285 A HA 0.824 5.144 4.320 0.000 0.000 0.285 285 A C -0.001 177.618 177.584 0.058 0.000 1.105 285 A CA -0.434 51.616 52.037 0.022 0.000 0.816 285 A CB 0.456 19.468 19.000 0.022 0.000 1.067 285 A HN 0.890 nan 8.150 nan 0.000 0.489 286 I N 2.003 122.593 120.570 0.033 0.000 2.382 286 I HA 0.201 4.371 4.170 0.000 0.000 0.286 286 I C -0.370 175.760 176.117 0.021 0.000 1.002 286 I CA -0.487 60.840 61.300 0.044 0.000 1.135 286 I CB 1.623 39.649 38.000 0.044 0.000 1.288 286 I HN 0.672 nan 8.210 nan 0.000 0.448 287 N N 4.818 123.530 118.700 0.020 0.000 2.609 287 N HA 0.334 5.074 4.740 0.000 0.000 0.234 287 N C -1.052 174.461 175.510 0.005 0.000 1.001 287 N CA 0.027 53.082 53.050 0.007 0.000 0.926 287 N CB 1.021 39.510 38.487 0.004 0.000 1.130 287 N HN 0.588 nan 8.380 nan 0.000 0.510 288 T N 0.707 115.261 114.554 0.000 0.000 2.894 288 T HA 0.304 4.654 4.350 0.000 0.000 0.309 288 T C 0.394 175.083 174.700 -0.019 0.000 1.208 288 T CA -0.498 61.599 62.100 -0.005 0.000 1.016 288 T CB 1.330 70.200 68.868 0.004 0.000 1.192 288 T HN 0.257 nan 8.240 nan 0.000 0.491 289 S N 2.292 117.978 115.700 -0.024 0.000 2.501 289 S HA 0.355 4.825 4.470 0.000 0.000 0.220 289 S C 0.720 175.285 174.600 -0.059 0.000 0.997 289 S CA -0.073 58.105 58.200 -0.036 0.000 0.919 289 S CB -0.326 62.857 63.200 -0.028 0.000 0.778 289 S HN 0.546 nan 8.310 nan 0.000 0.523 290 L N 2.399 123.588 121.223 -0.057 0.000 2.436 290 L HA 0.290 4.630 4.340 0.000 0.000 0.265 290 L C -1.275 175.490 176.870 -0.174 0.000 1.168 290 L CA -1.436 53.350 54.840 -0.090 0.000 0.815 290 L CB 0.298 42.335 42.059 -0.038 0.000 1.109 290 L HN 0.064 nan 8.230 nan 0.000 0.462 291 P HA 0.043 nan 4.420 nan 0.000 0.235 291 P C -0.375 176.457 177.300 -0.779 0.000 1.177 291 P CA 0.855 63.559 63.100 -0.659 0.000 0.785 291 P CB 0.330 31.387 31.700 -1.072 0.000 0.885 292 F N 0.389 120.340 119.950 0.002 0.000 2.563 292 F HA 0.544 5.071 4.527 0.000 0.000 0.316 292 F C 0.199 176.005 175.800 0.009 0.000 1.076 292 F CA -1.047 56.951 58.000 -0.003 0.000 0.921 292 F CB 1.485 40.468 39.000 -0.029 0.000 1.209 292 F HN -0.266 nan 8.300 nan 0.000 0.462 293 Q N 0.217 120.150 119.800 0.222 0.000 2.389 293 Q HA 0.483 4.823 4.340 0.000 0.000 0.277 293 Q C -0.985 175.098 176.000 0.139 0.000 1.082 293 Q CA -0.895 55.009 55.803 0.168 0.000 0.810 293 Q CB 1.825 30.666 28.738 0.171 0.000 1.374 293 Q HN 0.481 nan 8.270 nan 0.000 0.422 294 N N 1.497 120.272 118.700 0.126 0.000 2.351 294 N HA 0.203 4.943 4.740 0.000 0.000 0.254 294 N C -0.296 175.401 175.510 0.311 0.000 1.241 294 N CA -0.171 52.946 53.050 0.112 0.000 0.883 294 N CB 0.016 38.489 38.487 -0.023 0.000 1.202 294 N HN 0.750 nan 8.380 nan 0.000 0.512 295 I N -0.579 120.180 120.570 0.316 0.000 2.235 295 I HA -0.007 4.164 4.170 0.000 0.000 0.241 295 I C 0.405 176.645 176.117 0.205 0.000 1.085 295 I CA 0.962 62.404 61.300 0.237 0.000 1.378 295 I CB -0.062 38.050 38.000 0.187 0.000 1.076 295 I HN 0.293 nan 8.210 nan 0.000 0.415 296 H N -0.378 118.697 119.070 0.009 0.000 3.123 296 H HA 0.148 4.704 4.556 0.000 0.000 0.346 296 H C -2.227 172.683 175.328 -0.696 0.000 1.138 296 H CA -1.045 54.820 56.048 -0.305 0.000 1.273 296 H CB 2.561 32.201 29.762 -0.204 0.000 1.926 296 H HN -0.234 nan 8.280 nan 0.000 0.524 297 P HA -0.002 nan 4.420 nan 0.000 0.222 297 P C 0.763 177.950 177.300 -0.188 0.000 1.153 297 P CA 0.707 63.295 63.100 -0.854 0.000 0.798 297 P CB 0.801 32.065 31.700 -0.727 0.000 0.796 298 I N -0.757 119.878 120.570 0.110 0.000 2.337 298 I HA 0.454 4.624 4.170 0.000 0.000 0.285 298 I C -0.531 175.539 176.117 -0.079 0.000 1.041 298 I CA -0.696 60.616 61.300 0.020 0.000 1.199 298 I CB 1.136 39.145 38.000 0.015 0.000 1.370 298 I HN -0.233 nan 8.210 nan 0.000 0.470 299 T N 3.987 118.493 114.554 -0.079 0.000 2.942 299 T HA 0.738 5.088 4.350 0.000 0.000 0.289 299 T C -0.381 174.244 174.700 -0.126 0.000 1.044 299 T CA -0.811 61.222 62.100 -0.112 0.000 1.023 299 T CB 2.273 71.105 68.868 -0.059 0.000 1.123 299 T HN 0.520 nan 8.240 nan 0.000 0.512 300 I N 1.084 121.549 120.570 -0.175 0.000 2.533 300 I HA 0.650 4.820 4.170 0.000 0.000 0.290 300 I C 0.748 176.765 176.117 -0.165 0.000 1.056 300 I CA -0.325 60.864 61.300 -0.185 0.000 1.057 300 I CB 1.540 39.360 38.000 -0.300 0.000 1.240 300 I HN 1.254 nan 8.210 nan 0.000 0.423 301 G N 5.314 114.050 108.800 -0.107 0.000 2.295 301 G HA2 -0.103 3.857 3.960 0.000 0.000 0.195 301 G HA3 -0.103 3.857 3.960 0.000 0.000 0.195 301 G C -1.039 173.832 174.900 -0.048 0.000 1.269 301 G CA -0.773 44.280 45.100 -0.078 0.000 1.170 301 G HN 0.545 nan 8.290 nan 0.000 0.511 302 K N 0.273 120.650 120.400 -0.038 0.000 2.419 302 K HA 0.597 4.917 4.320 0.000 0.000 0.244 302 K C -0.643 175.943 176.600 -0.023 0.000 1.045 302 K CA -0.421 55.851 56.287 -0.026 0.000 1.004 302 K CB 0.202 32.689 32.500 -0.022 0.000 1.376 302 K HN 0.632 nan 8.250 nan 0.000 0.460 303 c N 3.460 122.050 118.600 -0.016 0.000 2.454 303 c HA 0.562 5.132 4.570 0.000 0.000 0.336 303 c C -2.041 172.051 174.090 0.003 0.000 1.189 303 c CA -1.612 54.714 56.329 -0.005 0.000 1.877 303 c CB 0.879 43.391 42.510 0.003 0.000 2.348 303 c HN 0.672 nan 8.230 nan 0.000 0.508 304 P HA 0.171 nan 4.420 nan 0.000 0.270 304 P C -0.769 176.581 177.300 0.082 0.000 1.223 304 P CA -0.191 62.912 63.100 0.006 0.000 0.785 304 P CB 0.381 32.089 31.700 0.013 0.000 0.923 305 K N 1.481 121.952 120.400 0.118 0.000 2.368 305 K HA 0.126 4.447 4.320 0.000 0.000 0.282 305 K C -0.296 176.467 176.600 0.273 0.000 1.035 305 K CA -0.227 56.189 56.287 0.216 0.000 0.973 305 K CB -0.285 32.382 32.500 0.278 0.000 0.957 305 K HN 0.469 nan 8.250 nan 0.000 0.474 306 Y N 3.209 123.575 120.300 0.109 0.000 2.377 306 Y HA 0.272 4.823 4.550 0.000 0.000 0.330 306 Y C -0.023 175.911 175.900 0.056 0.000 1.108 306 Y CA -0.437 57.711 58.100 0.080 0.000 1.308 306 Y CB 0.534 39.022 38.460 0.047 0.000 1.216 306 Y HN 0.309 nan 8.280 nan 0.000 0.518 307 V N 3.297 122.768 119.914 -0.740 0.000 3.141 307 V HA 0.572 4.692 4.120 0.000 0.000 0.312 307 V C -0.119 175.501 176.094 -0.791 0.000 1.157 307 V CA -1.184 60.744 62.300 -0.620 0.000 1.041 307 V CB 2.059 33.654 31.823 -0.379 0.000 1.071 307 V HN 0.642 nan 8.190 nan 0.000 0.441 308 K N 0.928 121.057 120.400 -0.452 0.000 2.367 308 K HA 0.317 4.637 4.320 0.000 0.000 0.194 308 K C 0.885 177.371 176.600 -0.189 0.000 1.027 308 K CA 0.696 56.808 56.287 -0.292 0.000 1.075 308 K CB -0.204 32.197 32.500 -0.165 0.000 0.845 308 K HN 1.001 nan 8.250 nan 0.000 0.529 309 S N -0.834 114.749 115.700 -0.194 0.000 2.589 309 S HA 0.013 4.484 4.470 0.000 0.000 0.265 309 S C 1.094 175.641 174.600 -0.088 0.000 1.342 309 S CA 0.070 58.191 58.200 -0.131 0.000 1.005 309 S CB 1.174 64.289 63.200 -0.142 0.000 0.909 309 S HN 0.374 nan 8.310 nan 0.000 0.555 310 T N -2.401 112.119 114.554 -0.057 0.000 3.000 310 T HA 0.324 4.674 4.350 0.000 0.000 0.248 310 T C 0.098 174.788 174.700 -0.018 0.000 1.034 310 T CA -0.037 62.045 62.100 -0.029 0.000 1.060 310 T CB -0.195 68.660 68.868 -0.020 0.000 0.983 310 T HN 0.583 nan 8.240 nan 0.000 0.482 311 K N 0.489 120.875 120.400 -0.024 0.000 2.523 311 K HA 0.607 4.927 4.320 0.000 0.000 0.257 311 K C -1.782 174.808 176.600 -0.016 0.000 0.932 311 K CA -0.618 55.663 56.287 -0.011 0.000 0.812 311 K CB 2.692 35.188 32.500 -0.007 0.000 1.326 311 K HN 0.018 nan 8.250 nan 0.000 0.433 312 L N 2.881 124.108 121.223 0.005 0.000 2.502 312 L HA 0.375 4.715 4.340 0.000 0.000 0.249 312 L C -0.591 176.299 176.870 0.033 0.000 1.446 312 L CA -0.412 54.435 54.840 0.012 0.000 0.887 312 L CB 1.090 43.168 42.059 0.031 0.000 1.126 312 L HN 0.390 nan 8.230 nan 0.000 0.509 313 R N 1.937 122.449 120.500 0.020 0.000 2.202 313 R HA 0.456 4.796 4.340 0.000 0.000 0.334 313 R C -0.802 175.513 176.300 0.026 0.000 1.036 313 R CA -0.409 55.705 56.100 0.025 0.000 0.878 313 R CB 0.905 31.214 30.300 0.016 0.000 1.067 313 R HN 0.379 nan 8.270 nan 0.000 0.457 314 L N 3.986 125.229 121.223 0.035 0.000 2.305 314 L HA 0.391 4.731 4.340 0.000 0.000 0.281 314 L C 0.028 176.918 176.870 0.033 0.000 1.085 314 L CA -0.406 54.454 54.840 0.034 0.000 0.813 314 L CB 1.418 43.500 42.059 0.039 0.000 1.157 314 L HN 0.821 nan 8.230 nan 0.000 0.436 315 A N 2.703 125.541 122.820 0.029 0.000 2.440 315 A HA 0.404 4.724 4.320 0.000 0.000 0.251 315 A C 0.892 178.500 177.584 0.041 0.000 1.089 315 A CA 0.148 52.206 52.037 0.035 0.000 0.779 315 A CB 0.461 19.475 19.000 0.025 0.000 1.022 315 A HN 0.881 nan 8.150 nan 0.000 0.492 316 T N 0.463 115.054 114.554 0.062 0.000 3.058 316 T HA 0.357 4.707 4.350 0.000 0.000 0.247 316 T C 1.161 175.903 174.700 0.071 0.000 0.987 316 T CA 0.642 62.775 62.100 0.055 0.000 1.062 316 T CB -0.509 68.388 68.868 0.049 0.000 1.048 316 T HN 0.946 nan 8.240 nan 0.000 0.468 317 G N 2.156 111.044 108.800 0.146 0.000 2.494 317 G HA2 0.631 4.591 3.960 0.000 0.000 0.270 317 G HA3 0.631 4.591 3.960 0.000 0.000 0.270 317 G C -0.233 174.735 174.900 0.112 0.000 1.423 317 G CA -0.781 44.438 45.100 0.198 0.000 1.055 317 G HN 0.698 nan 8.290 nan 0.000 0.536 318 L N -2.722 118.571 121.223 0.116 0.000 2.335 318 L HA 0.712 5.052 4.340 0.000 0.000 0.268 318 L C 0.710 177.590 176.870 0.017 0.000 1.016 318 L CA -1.330 53.530 54.840 0.034 0.000 0.805 318 L CB 1.081 43.136 42.059 -0.007 0.000 1.311 318 L HN 0.428 nan 8.230 nan 0.000 0.456 319 R N 1.296 121.776 120.500 -0.033 0.000 2.537 319 R HA -0.025 4.315 4.340 0.000 0.000 0.281 319 R C -0.559 175.746 176.300 0.008 0.000 0.988 319 R CA 0.069 56.155 56.100 -0.024 0.000 1.077 319 R CB 0.135 30.405 30.300 -0.050 0.000 0.932 319 R HN 0.742 nan 8.270 nan 0.000 0.409 320 N N 3.714 122.423 118.700 0.014 0.000 2.462 320 N HA 0.150 4.890 4.740 0.000 0.000 0.242 320 N C -1.553 173.974 175.510 0.029 0.000 1.010 320 N CA -0.438 52.623 53.050 0.018 0.000 0.939 320 N CB 1.385 39.860 38.487 -0.019 0.000 1.127 320 N HN 0.290 nan 8.380 nan 0.000 0.509 321 V N 5.552 125.509 119.914 0.072 0.000 2.276 321 V HA 0.416 4.536 4.120 0.000 0.000 0.268 321 V C -1.727 174.380 176.094 0.022 0.000 1.032 321 V CA -1.053 61.287 62.300 0.066 0.000 0.810 321 V CB 0.118 32.022 31.823 0.134 0.000 1.060 321 V HN 0.629 nan 8.190 nan 0.000 0.446 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 322 P CB 0.000 31.674 31.700 -0.044 0.000 0.726