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 1znn_1_F DATA FIRST_RESID 18 DATA SEQUENCE KGGVIMDVVN AEQAKIAEAA GAVAVMALEX XXXXXXXXGG VARMADPTVI DATA SEQUENCE EEVMNAVSIP VMAKVRIGHY VEARVLEALG VDYIDESEVL TPADEEFHID DATA SEQUENCE KRQFTVPFVC GCRDLGEAAR RIAEGASMLR TKGEPGTGNI VEAVRHMRKV DATA SEQUENCE NAQIRKVVNM SEDELVAEAK QLGAPVEVLR EIKRLGRLPV VNFAAGGVTT DATA SEQUENCE PADAALMMHL GADGVFVGSG IFKSENPEKY ARAIVEATTH YEDYELIAHL DATA SEQUENCE SKGL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.564 176.600 -0.060 0.000 0.988 18 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 18 K CB 0.000 32.506 32.500 0.011 0.000 1.064 19 G N 2.024 110.727 108.800 -0.161 0.000 2.248 19 G HA2 -0.185 3.775 3.960 0.000 0.000 0.263 19 G HA3 -0.185 3.775 3.960 0.000 0.000 0.263 19 G C 0.252 175.031 174.900 -0.202 0.000 1.082 19 G CA 0.068 45.038 45.100 -0.217 0.000 0.863 19 G HN 0.834 nan 8.290 nan 0.000 0.495 20 G N -1.356 107.313 108.800 -0.217 0.000 2.476 20 G HA2 0.651 4.611 3.960 0.000 0.000 0.269 20 G HA3 0.651 4.611 3.960 0.000 0.000 0.269 20 G C -0.085 174.696 174.900 -0.198 0.000 1.195 20 G CA -0.088 44.943 45.100 -0.115 0.000 0.843 20 G HN 0.996 nan 8.290 nan 0.000 0.545 21 V N 2.382 122.234 119.914 -0.105 0.000 2.459 21 V HA 0.431 4.551 4.120 0.000 0.000 0.295 21 V C -0.038 176.009 176.094 -0.077 0.000 1.029 21 V CA -0.509 61.727 62.300 -0.107 0.000 0.874 21 V CB 1.501 33.269 31.823 -0.092 0.000 0.985 21 V HN 0.579 nan 8.190 nan 0.000 0.438 22 I N 5.403 125.896 120.570 -0.129 0.000 2.404 22 I HA 0.518 4.688 4.170 0.000 0.000 0.293 22 I C -0.280 175.829 176.117 -0.013 0.000 0.992 22 I CA -0.331 60.882 61.300 -0.145 0.000 1.149 22 I CB 1.792 39.524 38.000 -0.447 0.000 1.315 22 I HN 0.429 nan 8.210 nan 0.000 0.446 23 M N 4.422 124.045 119.600 0.039 0.000 2.383 23 M HA 0.369 4.849 4.480 0.000 0.000 0.325 23 M C -1.177 175.206 176.300 0.138 0.000 1.092 23 M CA -0.936 54.418 55.300 0.090 0.000 0.961 23 M CB 1.659 34.308 32.600 0.081 0.000 1.672 23 M HN 0.330 nan 8.290 nan 0.000 0.438 24 D N 2.981 123.475 120.400 0.156 0.000 2.371 24 D HA 0.320 4.960 4.640 0.000 0.000 0.256 24 D C -0.516 175.873 176.300 0.149 0.000 1.193 24 D CA 0.168 54.250 54.000 0.137 0.000 0.881 24 D CB 0.814 41.684 40.800 0.118 0.000 1.143 24 D HN 0.415 nan 8.370 nan 0.000 0.473 25 V N 0.308 120.257 119.914 0.060 0.000 2.876 25 V HA 0.586 4.706 4.120 0.000 0.000 0.312 25 V C 0.544 176.591 176.094 -0.079 0.000 1.085 25 V CA -0.821 61.449 62.300 -0.050 0.000 0.945 25 V CB 1.894 33.680 31.823 -0.062 0.000 1.017 25 V HN 0.281 nan 8.190 nan 0.000 0.428 26 V N 0.041 119.866 119.914 -0.148 0.000 3.635 26 V HA 0.494 4.614 4.120 0.000 0.000 0.266 26 V C 0.259 176.290 176.094 -0.107 0.000 1.316 26 V CA 1.008 63.247 62.300 -0.103 0.000 1.060 26 V CB -0.814 30.957 31.823 -0.086 0.000 0.820 26 V HN 1.162 nan 8.190 nan 0.000 0.447 27 N N -1.085 117.527 118.700 -0.146 0.000 2.853 27 N HA 0.705 5.445 4.740 0.000 0.000 0.258 27 N C 0.680 176.123 175.510 -0.112 0.000 1.444 27 N CA -0.122 52.860 53.050 -0.113 0.000 0.837 27 N CB 1.172 39.594 38.487 -0.109 0.000 1.489 27 N HN 0.083 nan 8.380 nan 0.000 0.529 28 A N 0.023 122.798 122.820 -0.075 0.000 1.892 28 A HA -0.286 4.034 4.320 0.000 0.000 0.218 28 A C 1.863 179.409 177.584 -0.063 0.000 1.188 28 A CA 2.326 54.328 52.037 -0.057 0.000 0.631 28 A CB -1.275 17.702 19.000 -0.038 0.000 0.822 28 A HN 0.926 nan 8.150 nan 0.000 0.447 29 E N -0.279 119.875 120.200 -0.076 0.000 2.058 29 E HA -0.301 4.049 4.350 0.000 0.000 0.194 29 E C 2.094 178.630 176.600 -0.107 0.000 0.997 29 E CA 1.737 58.094 56.400 -0.070 0.000 0.801 29 E CB -0.321 29.340 29.700 -0.066 0.000 0.746 29 E HN 0.758 nan 8.360 nan 0.000 0.450 30 Q N -0.035 119.609 119.800 -0.260 0.000 2.084 30 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 30 Q C 2.336 178.255 176.000 -0.136 0.000 0.978 30 Q CA 1.314 56.820 55.803 -0.494 0.000 0.844 30 Q CB -0.210 27.900 28.738 -1.047 0.000 0.898 30 Q HN 0.461 nan 8.270 nan 0.000 0.426 31 A N 1.611 124.374 122.820 -0.095 0.000 1.940 31 A HA -0.236 4.085 4.320 0.000 0.000 0.219 31 A C 1.921 179.522 177.584 0.027 0.000 1.176 31 A CA 1.575 53.606 52.037 -0.011 0.000 0.631 31 A CB -0.305 18.681 19.000 -0.024 0.000 0.814 31 A HN 0.194 nan 8.150 nan 0.000 0.446 32 K N -0.667 119.743 120.400 0.017 0.000 2.057 32 K HA -0.022 4.298 4.320 0.000 0.000 0.206 32 K C 1.825 178.463 176.600 0.063 0.000 1.050 32 K CA 1.390 57.697 56.287 0.032 0.000 0.935 32 K CB -0.348 32.164 32.500 0.020 0.000 0.715 32 K HN 0.521 nan 8.250 nan 0.000 0.439 33 I N 1.311 121.945 120.570 0.106 0.000 2.142 33 I HA -0.308 3.862 4.170 0.000 0.000 0.240 33 I C 2.554 178.757 176.117 0.143 0.000 1.078 33 I CA 1.255 62.650 61.300 0.158 0.000 1.343 33 I CB -0.441 37.743 38.000 0.307 0.000 1.046 33 I HN 0.140 nan 8.210 nan 0.000 0.405 34 A N 0.137 123.076 122.820 0.198 0.000 1.903 34 A HA -0.333 3.987 4.320 0.000 0.000 0.219 34 A C 2.336 179.957 177.584 0.062 0.000 1.191 34 A CA 2.424 54.539 52.037 0.131 0.000 0.638 34 A CB -0.793 18.301 19.000 0.157 0.000 0.823 34 A HN 0.563 nan 8.150 nan 0.000 0.451 35 E N -0.505 119.728 120.200 0.055 0.000 2.046 35 E HA -0.044 4.306 4.350 0.000 0.000 0.190 35 E C 2.188 178.805 176.600 0.029 0.000 0.982 35 E CA 0.873 57.293 56.400 0.033 0.000 0.800 35 E CB -0.273 29.443 29.700 0.027 0.000 0.756 35 E HN 0.514 nan 8.360 nan 0.000 0.449 36 A N 1.125 123.966 122.820 0.035 0.000 1.978 36 A HA -0.112 4.208 4.320 0.000 0.000 0.220 36 A C 2.275 179.875 177.584 0.028 0.000 1.170 36 A CA 1.741 53.797 52.037 0.031 0.000 0.636 36 A CB -0.596 18.426 19.000 0.036 0.000 0.810 36 A HN 0.394 nan 8.150 nan 0.000 0.448 37 A N -2.175 120.661 122.820 0.028 0.000 2.167 37 A HA 0.396 4.716 4.320 0.000 0.000 0.214 37 A C 1.793 179.383 177.584 0.010 0.000 1.151 37 A CA 1.336 53.383 52.037 0.016 0.000 0.735 37 A CB -0.696 18.305 19.000 0.001 0.000 0.802 37 A HN 1.876 nan 8.150 nan 0.000 0.467 38 G N -2.298 106.508 108.800 0.011 0.000 2.163 38 G HA2 0.168 4.128 3.960 0.000 0.000 0.213 38 G HA3 0.168 4.128 3.960 0.000 0.000 0.213 38 G C 0.396 175.292 174.900 -0.006 0.000 0.991 38 G CA 0.106 45.209 45.100 0.004 0.000 0.653 38 G HN 1.516 nan 8.290 nan 0.000 0.518 39 A N 0.185 123.002 122.820 -0.006 0.000 2.531 39 A HA 0.580 4.900 4.320 0.000 0.000 0.236 39 A C 1.883 179.459 177.584 -0.013 0.000 1.062 39 A CA 0.873 52.902 52.037 -0.015 0.000 0.760 39 A CB 0.553 19.551 19.000 -0.004 0.000 0.995 39 A HN 1.629 nan 8.150 nan 0.000 0.501 40 V N -0.647 119.254 119.914 -0.022 0.000 2.951 40 V HA 0.476 4.596 4.120 0.000 0.000 0.255 40 V C 0.827 176.901 176.094 -0.033 0.000 1.088 40 V CA 1.253 63.541 62.300 -0.020 0.000 1.109 40 V CB -1.538 30.280 31.823 -0.008 0.000 0.724 40 V HN 1.747 nan 8.190 nan 0.000 0.471 41 A N -0.139 122.652 122.820 -0.048 0.000 2.599 41 A HA 0.807 5.127 4.320 0.000 0.000 0.290 41 A C -0.830 176.741 177.584 -0.021 0.000 1.101 41 A CA 0.024 52.035 52.037 -0.044 0.000 0.674 41 A CB 1.733 20.678 19.000 -0.092 0.000 1.277 41 A HN 1.297 nan 8.150 nan 0.000 0.419 42 V N -1.879 118.037 119.914 0.004 0.000 2.815 42 V HA 0.902 5.022 4.120 0.000 0.000 0.314 42 V C -0.377 175.744 176.094 0.045 0.000 1.064 42 V CA -0.761 61.558 62.300 0.031 0.000 0.952 42 V CB 1.654 33.497 31.823 0.033 0.000 1.020 42 V HN 1.254 nan 8.190 nan 0.000 0.439 43 M N 4.197 123.843 119.600 0.076 0.000 2.072 43 M HA 0.815 5.296 4.480 0.000 0.000 0.331 43 M C -0.094 176.234 176.300 0.046 0.000 1.004 43 M CA -0.365 54.984 55.300 0.081 0.000 0.952 43 M CB 0.589 33.273 32.600 0.140 0.000 1.511 43 M HN 1.191 nan 8.290 nan 0.000 0.422 44 A N 6.638 129.471 122.820 0.021 0.000 2.409 44 A HA 0.696 5.016 4.320 0.000 0.000 0.267 44 A C -1.016 176.565 177.584 -0.005 0.000 1.127 44 A CA -0.377 51.660 52.037 -0.001 0.000 0.795 44 A CB -0.087 18.907 19.000 -0.011 0.000 1.061 44 A HN 0.925 nan 8.150 nan 0.000 0.502 45 L N 1.242 122.459 121.223 -0.011 0.000 2.333 45 L HA 0.552 4.892 4.340 0.000 0.000 0.263 45 L C 0.288 177.146 176.870 -0.021 0.000 1.014 45 L CA -0.950 53.882 54.840 -0.012 0.000 0.820 45 L CB 1.712 43.770 42.059 -0.002 0.000 1.352 45 L HN 0.837 nan 8.230 nan 0.000 0.421 57 G N 0.220 109.023 108.800 0.005 0.000 2.356 57 G HA2 0.604 4.564 3.960 0.000 0.000 0.322 57 G HA3 0.604 4.564 3.960 0.000 0.000 0.322 57 G C -0.114 174.789 174.900 0.006 0.000 1.125 57 G CA -0.581 44.522 45.100 0.005 0.000 0.885 57 G HN 0.837 nan 8.290 nan 0.000 0.467 58 V N 1.381 121.299 119.914 0.007 0.000 2.488 58 V HA 0.488 4.608 4.120 0.000 0.000 0.277 58 V C 0.792 176.889 176.094 0.006 0.000 1.046 58 V CA -0.471 61.835 62.300 0.010 0.000 0.986 58 V CB 1.083 32.916 31.823 0.016 0.000 0.989 58 V HN 0.941 nan 8.190 nan 0.000 0.475 59 A N 6.894 129.717 122.820 0.005 0.000 2.280 59 A HA 0.680 5.001 4.320 0.000 0.000 0.320 59 A C 0.253 177.834 177.584 -0.004 0.000 1.366 59 A CA -0.596 51.441 52.037 -0.001 0.000 0.938 59 A CB 0.219 19.218 19.000 -0.002 0.000 1.157 59 A HN 0.890 nan 8.150 nan 0.000 0.536 60 R N 1.718 122.209 120.500 -0.014 0.000 2.893 60 R HA 0.533 4.873 4.340 0.000 0.000 0.245 60 R C 0.243 176.514 176.300 -0.049 0.000 1.192 60 R CA -1.138 54.943 56.100 -0.032 0.000 1.077 60 R CB 0.829 31.107 30.300 -0.036 0.000 1.253 60 R HN 0.811 nan 8.270 nan 0.000 0.505 61 M N 1.663 121.212 119.600 -0.084 0.000 2.209 61 M HA -0.083 4.397 4.480 0.000 0.000 0.361 61 M C -0.092 176.172 176.300 -0.059 0.000 1.211 61 M CA 0.426 55.676 55.300 -0.084 0.000 0.899 61 M CB 0.423 32.948 32.600 -0.126 0.000 1.817 61 M HN 0.787 nan 8.290 nan 0.000 0.476 62 A N 4.429 127.220 122.820 -0.048 0.000 2.429 62 A HA 0.027 4.347 4.320 0.000 0.000 0.242 62 A C 0.006 177.567 177.584 -0.038 0.000 1.088 62 A CA -0.252 51.763 52.037 -0.038 0.000 0.784 62 A CB 0.079 19.060 19.000 -0.033 0.000 1.038 62 A HN 0.891 nan 8.150 nan 0.000 0.501 63 D N 0.789 121.171 120.400 -0.031 0.000 2.425 63 D HA 0.123 4.763 4.640 0.000 0.000 0.247 63 D C -1.532 174.752 176.300 -0.027 0.000 1.147 63 D CA -1.305 52.678 54.000 -0.027 0.000 0.879 63 D CB 0.955 41.742 40.800 -0.022 0.000 1.179 63 D HN 0.103 nan 8.370 nan 0.000 0.456 64 P HA -0.140 nan 4.420 nan 0.000 0.217 64 P C 1.159 178.445 177.300 -0.022 0.000 1.148 64 P CA 1.341 64.426 63.100 -0.025 0.000 0.834 64 P CB 0.185 31.872 31.700 -0.022 0.000 0.783 65 T N -1.325 113.217 114.554 -0.020 0.000 2.867 65 T HA -0.078 4.272 4.350 0.000 0.000 0.268 65 T C 1.794 176.481 174.700 -0.022 0.000 1.057 65 T CA 1.057 63.146 62.100 -0.019 0.000 1.136 65 T CB -0.884 67.974 68.868 -0.017 0.000 0.874 65 T HN -0.062 nan 8.240 nan 0.000 0.466 66 V N 1.224 121.123 119.914 -0.024 0.000 2.358 66 V HA -0.090 4.030 4.120 0.000 0.000 0.246 66 V C 2.357 178.435 176.094 -0.027 0.000 1.047 66 V CA 1.315 63.598 62.300 -0.028 0.000 1.035 66 V CB -0.578 31.227 31.823 -0.029 0.000 0.658 66 V HN 0.451 nan 8.190 nan 0.000 0.452 67 I N -0.127 120.427 120.570 -0.026 0.000 2.226 67 I HA -0.217 3.953 4.170 0.000 0.000 0.245 67 I C 2.587 178.691 176.117 -0.021 0.000 1.100 67 I CA 1.582 62.867 61.300 -0.025 0.000 1.374 67 I CB -0.343 37.641 38.000 -0.027 0.000 1.057 67 I HN 0.371 nan 8.210 nan 0.000 0.413 68 E N 0.289 120.476 120.200 -0.021 0.000 2.072 68 E HA -0.254 4.096 4.350 0.000 0.000 0.191 68 E C 2.056 178.646 176.600 -0.017 0.000 0.985 68 E CA 0.911 57.300 56.400 -0.018 0.000 0.801 68 E CB -0.164 29.526 29.700 -0.016 0.000 0.750 68 E HN 0.469 nan 8.360 nan 0.000 0.452 69 E N 0.898 121.086 120.200 -0.020 0.000 2.070 69 E HA -0.208 4.142 4.350 0.000 0.000 0.197 69 E C 2.179 178.765 176.600 -0.023 0.000 1.004 69 E CA 1.451 57.837 56.400 -0.022 0.000 0.805 69 E CB 0.137 29.821 29.700 -0.027 0.000 0.744 69 E HN 0.056 nan 8.360 nan 0.000 0.451 70 V N 1.030 120.929 119.914 -0.025 0.000 2.358 70 V HA -0.279 3.841 4.120 0.000 0.000 0.246 70 V C 2.526 178.611 176.094 -0.015 0.000 1.047 70 V CA 1.849 64.135 62.300 -0.023 0.000 1.035 70 V CB -0.450 31.359 31.823 -0.024 0.000 0.658 70 V HN 0.359 nan 8.190 nan 0.000 0.452 71 M N 0.304 119.896 119.600 -0.013 0.000 2.106 71 M HA -0.210 4.270 4.480 0.000 0.000 0.259 71 M C 1.998 178.294 176.300 -0.007 0.000 1.068 71 M CA 1.767 57.062 55.300 -0.008 0.000 1.100 71 M CB -0.617 31.977 32.600 -0.010 0.000 1.351 71 M HN 0.381 nan 8.290 nan 0.000 0.404 72 N N 0.408 119.102 118.700 -0.010 0.000 2.453 72 N HA -0.040 4.700 4.740 0.000 0.000 0.183 72 N C 1.431 176.936 175.510 -0.007 0.000 1.041 72 N CA 1.321 54.366 53.050 -0.008 0.000 0.900 72 N CB -0.269 38.213 38.487 -0.010 0.000 0.961 72 N HN 0.348 nan 8.380 nan 0.000 0.443 73 A N -0.067 122.748 122.820 -0.008 0.000 2.081 73 A HA 0.197 4.517 4.320 0.000 0.000 0.214 73 A C 0.844 178.427 177.584 -0.001 0.000 1.158 73 A CA 0.416 52.448 52.037 -0.007 0.000 0.724 73 A CB 0.137 19.129 19.000 -0.014 0.000 0.826 73 A HN 0.081 nan 8.150 nan 0.000 0.463 74 V N -4.593 115.321 119.914 0.001 0.000 3.078 74 V HA 0.621 4.742 4.120 0.000 0.000 0.311 74 V C 0.497 176.594 176.094 0.005 0.000 1.138 74 V CA -0.006 62.297 62.300 0.005 0.000 1.007 74 V CB 1.398 33.226 31.823 0.008 0.000 1.045 74 V HN -0.012 nan 8.190 nan 0.000 0.432 75 S N 1.755 117.459 115.700 0.007 0.000 2.458 75 S HA 0.268 4.738 4.470 0.000 0.000 0.223 75 S C 0.894 175.499 174.600 0.009 0.000 1.019 75 S CA 0.796 59.001 58.200 0.008 0.000 0.937 75 S CB -0.435 62.770 63.200 0.008 0.000 0.788 75 S HN 0.842 nan 8.310 nan 0.000 0.511 76 I N 0.393 120.969 120.570 0.009 0.000 2.823 76 I HA 0.366 4.536 4.170 0.000 0.000 0.290 76 I C -2.889 173.234 176.117 0.010 0.000 1.091 76 I CA -2.528 58.777 61.300 0.008 0.000 1.365 76 I CB -0.215 37.788 38.000 0.005 0.000 1.427 76 I HN -0.190 nan 8.210 nan 0.000 0.583 77 P HA 0.109 nan 4.420 nan 0.000 0.266 77 P C -0.889 176.423 177.300 0.020 0.000 1.195 77 P CA -0.051 63.063 63.100 0.024 0.000 0.768 77 P CB 0.707 32.429 31.700 0.037 0.000 0.838 78 V N 4.624 124.555 119.914 0.028 0.000 2.448 78 V HA 0.401 4.521 4.120 0.000 0.000 0.295 78 V C 0.315 176.431 176.094 0.038 0.000 1.025 78 V CA -0.361 61.953 62.300 0.023 0.000 0.859 78 V CB 1.189 33.018 31.823 0.010 0.000 0.988 78 V HN 0.476 nan 8.190 nan 0.000 0.431 79 M N 3.585 123.211 119.600 0.044 0.000 2.654 79 M HA 0.930 5.410 4.480 0.000 0.000 0.310 79 M C -0.138 176.175 176.300 0.021 0.000 1.211 79 M CA -0.558 54.776 55.300 0.057 0.000 0.947 79 M CB 2.093 34.745 32.600 0.086 0.000 1.647 79 M HN 0.701 nan 8.290 nan 0.000 0.481 80 A N 0.884 123.700 122.820 -0.006 0.000 2.602 80 A HA 0.750 5.070 4.320 0.000 0.000 0.290 80 A C -1.547 176.010 177.584 -0.046 0.000 1.114 80 A CA -1.006 51.016 52.037 -0.025 0.000 0.683 80 A CB 1.761 20.739 19.000 -0.038 0.000 1.281 80 A HN 0.790 nan 8.150 nan 0.000 0.416 81 K N 0.142 120.516 120.400 -0.043 0.000 2.156 81 K HA 0.687 5.007 4.320 0.000 0.000 0.250 81 K C -0.579 175.991 176.600 -0.050 0.000 0.955 81 K CA -0.727 55.533 56.287 -0.044 0.000 0.855 81 K CB 2.067 34.546 32.500 -0.034 0.000 1.101 81 K HN 0.862 nan 8.250 nan 0.000 0.434 82 V N -1.487 118.407 119.914 -0.033 0.000 3.001 82 V HA 0.529 4.649 4.120 0.000 0.000 0.314 82 V C -0.355 175.748 176.094 0.015 0.000 1.099 82 V CA -1.405 60.882 62.300 -0.022 0.000 0.989 82 V CB 1.639 33.460 31.823 -0.002 0.000 1.040 82 V HN 0.672 nan 8.190 nan 0.000 0.434 83 R N 1.674 122.191 120.500 0.029 0.000 2.679 83 R HA 0.413 4.753 4.340 0.000 0.000 0.268 83 R C -0.107 176.239 176.300 0.077 0.000 1.044 83 R CA -0.249 55.886 56.100 0.058 0.000 1.105 83 R CB 0.433 30.794 30.300 0.101 0.000 0.989 83 R HN 0.698 nan 8.270 nan 0.000 0.447 84 I N 2.137 122.713 120.570 0.011 0.000 2.741 84 I HA -0.138 4.032 4.170 0.000 0.000 0.288 84 I C 1.422 177.514 176.117 -0.041 0.000 1.192 84 I CA 1.374 62.633 61.300 -0.068 0.000 1.426 84 I CB 0.420 38.292 38.000 -0.214 0.000 1.367 84 I HN 1.027 nan 8.210 nan 0.000 0.563 85 G N 4.445 113.239 108.800 -0.009 0.000 2.179 85 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 85 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 85 G C 0.474 175.450 174.900 0.127 0.000 0.977 85 G CA -0.257 44.873 45.100 0.049 0.000 0.641 85 G HN 0.756 nan 8.290 nan 0.000 0.533 86 H N 0.182 119.308 119.070 0.093 0.000 2.923 86 H HA 0.300 4.856 4.556 0.000 0.000 0.251 86 H C 1.352 176.792 175.328 0.187 0.000 1.741 86 H CA -0.258 55.864 56.048 0.123 0.000 1.387 86 H CB -0.504 29.303 29.762 0.075 0.000 1.740 86 H HN 0.417 nan 8.280 nan 0.000 0.544 87 Y N 3.190 123.638 120.300 0.247 0.000 2.102 87 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 87 Y C 1.658 177.803 175.900 0.408 0.000 1.178 87 Y CA 2.327 60.625 58.100 0.329 0.000 1.146 87 Y CB -0.184 38.404 38.460 0.214 0.000 0.968 87 Y HN 0.326 nan 8.280 nan 0.000 0.504 88 V N 0.136 120.317 119.914 0.445 0.000 2.488 88 V HA -0.213 3.907 4.120 0.000 0.000 0.246 88 V C 2.156 178.354 176.094 0.173 0.000 1.046 88 V CA 1.947 64.412 62.300 0.276 0.000 1.053 88 V CB -0.575 31.445 31.823 0.328 0.000 0.679 88 V HN 0.370 nan 8.190 nan 0.000 0.458 89 E N 0.505 120.807 120.200 0.169 0.000 2.097 89 E HA -0.253 4.097 4.350 0.000 0.000 0.196 89 E C 2.321 178.918 176.600 -0.006 0.000 1.000 89 E CA 1.469 57.810 56.400 -0.098 0.000 0.804 89 E CB -0.272 29.210 29.700 -0.362 0.000 0.740 89 E HN 0.605 nan 8.360 nan 0.000 0.454 90 A N 1.450 124.315 122.820 0.076 0.000 1.930 90 A HA -0.168 4.152 4.320 0.000 0.000 0.217 90 A C 2.013 179.725 177.584 0.213 0.000 1.175 90 A CA 1.028 53.100 52.037 0.059 0.000 0.627 90 A CB -0.299 18.702 19.000 0.002 0.000 0.815 90 A HN 0.089 nan 8.150 nan 0.000 0.443 91 R N -0.420 120.207 120.500 0.212 0.000 2.115 91 R HA -0.061 4.279 4.340 0.000 0.000 0.230 91 R C 1.994 178.307 176.300 0.022 0.000 1.111 91 R CA 1.345 57.484 56.100 0.065 0.000 0.976 91 R CB -0.895 29.309 30.300 -0.159 0.000 0.870 91 R HN 0.407 nan 8.270 nan 0.000 0.445 92 V N 2.048 121.969 119.914 0.012 0.000 2.295 92 V HA -0.218 3.902 4.120 0.000 0.000 0.246 92 V C 2.481 178.564 176.094 -0.019 0.000 1.049 92 V CA 1.626 63.922 62.300 -0.008 0.000 1.024 92 V CB -0.434 31.378 31.823 -0.018 0.000 0.648 92 V HN 0.256 nan 8.190 nan 0.000 0.447 93 L N -0.227 120.978 121.223 -0.030 0.000 2.141 93 L HA -0.177 4.163 4.340 0.000 0.000 0.209 93 L C 2.580 179.420 176.870 -0.049 0.000 1.094 93 L CA 1.864 56.671 54.840 -0.054 0.000 0.763 93 L CB -0.545 41.456 42.059 -0.096 0.000 0.908 93 L HN 0.495 nan 8.230 nan 0.000 0.437 94 E N 0.726 120.915 120.200 -0.018 0.000 2.051 94 E HA -0.240 4.110 4.350 0.000 0.000 0.192 94 E C 2.199 178.792 176.600 -0.012 0.000 0.991 94 E CA 1.323 57.722 56.400 -0.001 0.000 0.799 94 E CB 0.004 29.761 29.700 0.095 0.000 0.748 94 E HN 0.416 nan 8.360 nan 0.000 0.449 95 A N 0.909 123.722 122.820 -0.012 0.000 1.972 95 A HA -0.089 4.231 4.320 0.000 0.000 0.219 95 A C 2.121 179.695 177.584 -0.018 0.000 1.169 95 A CA 0.930 52.957 52.037 -0.016 0.000 0.635 95 A CB -0.496 18.495 19.000 -0.016 0.000 0.810 95 A HN 0.342 nan 8.150 nan 0.000 0.446 96 L N -1.269 119.941 121.223 -0.022 0.000 2.552 96 L HA 0.138 4.478 4.340 0.000 0.000 0.227 96 L C 1.635 178.491 176.870 -0.023 0.000 1.146 96 L CA 0.563 55.389 54.840 -0.022 0.000 0.858 96 L CB -0.321 41.722 42.059 -0.026 0.000 0.969 96 L HN 0.581 nan 8.230 nan 0.000 0.451 97 G N 0.498 109.283 108.800 -0.025 0.000 2.132 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 97 G C 0.360 175.243 174.900 -0.028 0.000 0.989 97 G CA 0.085 45.170 45.100 -0.024 0.000 0.676 97 G HN 0.226 nan 8.290 nan 0.000 0.522 98 V N -2.304 117.587 119.914 -0.040 0.000 2.999 98 V HA 0.397 4.517 4.120 0.000 0.000 0.307 98 V C 1.207 177.276 176.094 -0.041 0.000 1.084 98 V CA 0.767 63.044 62.300 -0.039 0.000 1.155 98 V CB 0.971 32.761 31.823 -0.056 0.000 0.975 98 V HN 0.140 nan 8.190 nan 0.000 0.490 99 D N 0.696 121.093 120.400 -0.005 0.000 2.289 99 D HA 0.104 4.744 4.640 0.000 0.000 0.207 99 D C -0.303 176.000 176.300 0.006 0.000 0.966 99 D CA 1.616 55.626 54.000 0.016 0.000 0.868 99 D CB 0.319 41.162 40.800 0.072 0.000 0.943 99 D HN 0.725 nan 8.370 nan 0.000 0.514 100 Y N -0.465 119.768 120.300 -0.111 0.000 2.521 100 Y HA 0.332 4.882 4.550 0.000 0.000 0.332 100 Y C -1.062 174.703 175.900 -0.225 0.000 1.121 100 Y CA -0.747 57.264 58.100 -0.149 0.000 1.037 100 Y CB 1.816 40.227 38.460 -0.082 0.000 1.330 100 Y HN -0.328 nan 8.280 nan 0.000 0.452 101 I N 3.497 123.915 120.570 -0.253 0.000 2.404 101 I HA 0.243 4.414 4.170 0.000 0.000 0.293 101 I C -1.011 175.034 176.117 -0.119 0.000 0.992 101 I CA -0.690 60.392 61.300 -0.363 0.000 1.149 101 I CB 1.479 38.915 38.000 -0.939 0.000 1.315 101 I HN 0.508 nan 8.210 nan 0.000 0.446 102 D N 6.461 126.839 120.400 -0.036 0.000 2.373 102 D HA 0.059 4.699 4.640 0.000 0.000 0.227 102 D C -0.229 176.094 176.300 0.038 0.000 1.091 102 D CA -0.261 53.750 54.000 0.018 0.000 0.840 102 D CB 0.924 41.696 40.800 -0.046 0.000 1.060 102 D HN 0.473 nan 8.370 nan 0.000 0.502 103 E N 3.065 123.348 120.200 0.139 0.000 2.003 103 E HA 0.191 4.541 4.350 0.000 0.000 0.279 103 E C -1.056 175.588 176.600 0.074 0.000 1.132 103 E CA -0.311 56.176 56.400 0.146 0.000 0.888 103 E CB 0.289 30.131 29.700 0.237 0.000 1.056 103 E HN 0.259 nan 8.360 nan 0.000 0.399 104 S N 3.795 119.512 115.700 0.028 0.000 2.473 104 S HA 0.095 4.565 4.470 0.000 0.000 0.307 104 S C 0.842 175.438 174.600 -0.006 0.000 1.094 104 S CA -0.771 57.427 58.200 -0.004 0.000 1.070 104 S CB 1.386 64.567 63.200 -0.031 0.000 1.019 104 S HN 0.632 nan 8.310 nan 0.000 0.480 105 E N 4.144 124.340 120.200 -0.007 0.000 2.478 105 E HA -0.075 4.275 4.350 0.000 0.000 0.198 105 E C 1.650 178.245 176.600 -0.009 0.000 1.046 105 E CA 1.137 57.533 56.400 -0.007 0.000 0.870 105 E CB -0.679 29.023 29.700 0.002 0.000 0.818 105 E HN 0.623 nan 8.360 nan 0.000 0.527 106 V N -1.167 118.738 119.914 -0.014 0.000 2.788 106 V HA 0.065 4.185 4.120 0.000 0.000 0.251 106 V C 1.054 177.144 176.094 -0.008 0.000 1.068 106 V CA 0.050 62.344 62.300 -0.010 0.000 1.090 106 V CB -0.491 31.324 31.823 -0.015 0.000 0.710 106 V HN -0.018 nan 8.190 nan 0.000 0.467 107 L N 1.660 122.878 121.223 -0.009 0.000 2.436 107 L HA 0.353 4.694 4.340 0.000 0.000 0.265 107 L C 0.875 177.746 176.870 0.001 0.000 1.168 107 L CA 0.657 55.495 54.840 -0.004 0.000 0.815 107 L CB 0.548 42.604 42.059 -0.006 0.000 1.109 107 L HN 0.205 nan 8.230 nan 0.000 0.462 108 T N 3.919 118.477 114.554 0.006 0.000 2.793 108 T HA 0.140 4.490 4.350 0.000 0.000 0.289 108 T C -2.270 172.438 174.700 0.014 0.000 0.956 108 T CA -0.733 61.373 62.100 0.009 0.000 1.177 108 T CB -0.009 68.868 68.868 0.015 0.000 0.897 108 T HN 0.349 nan 8.240 nan 0.000 0.533 109 P HA 0.155 nan 4.420 nan 0.000 0.266 109 P C 0.233 177.538 177.300 0.009 0.000 1.195 109 P CA -0.121 62.971 63.100 -0.013 0.000 0.768 109 P CB 0.526 32.198 31.700 -0.046 0.000 0.838 110 A N 2.464 125.300 122.820 0.026 0.000 1.956 110 A HA 0.034 4.354 4.320 0.000 0.000 0.212 110 A C 0.783 178.362 177.584 -0.008 0.000 1.188 110 A CA 1.072 53.130 52.037 0.034 0.000 0.675 110 A CB -0.157 18.888 19.000 0.075 0.000 0.845 110 A HN 0.489 nan 8.150 nan 0.000 0.455 111 D N -0.477 119.910 120.400 -0.022 0.000 2.425 111 D HA 0.333 4.973 4.640 0.000 0.000 0.240 111 D C -0.114 176.136 176.300 -0.083 0.000 1.080 111 D CA -0.213 53.776 54.000 -0.018 0.000 0.836 111 D CB 1.386 42.211 40.800 0.042 0.000 1.125 111 D HN 0.294 nan 8.370 nan 0.000 0.525 112 E N 1.493 121.641 120.200 -0.086 0.000 2.481 112 E HA -0.040 4.310 4.350 0.000 0.000 0.195 112 E C 0.610 177.094 176.600 -0.194 0.000 1.047 112 E CA 0.654 56.982 56.400 -0.120 0.000 0.867 112 E CB 0.670 30.319 29.700 -0.085 0.000 0.858 112 E HN 0.546 nan 8.360 nan 0.000 0.513 113 E N -0.905 119.109 120.200 -0.309 0.000 2.364 113 E HA 0.103 4.453 4.350 0.000 0.000 0.203 113 E C -0.389 175.779 176.600 -0.720 0.000 0.888 113 E CA 0.100 56.112 56.400 -0.647 0.000 0.989 113 E CB 0.583 29.614 29.700 -1.116 0.000 0.985 113 E HN 0.003 nan 8.360 nan 0.000 0.499 114 F N 0.943 120.902 119.950 0.015 0.000 2.529 114 F HA 0.383 4.910 4.527 0.000 0.000 0.320 114 F C 0.457 176.279 175.800 0.037 0.000 1.118 114 F CA -1.028 57.006 58.000 0.057 0.000 0.915 114 F CB 1.100 40.115 39.000 0.025 0.000 1.161 114 F HN -0.129 nan 8.300 nan 0.000 0.445 115 H N 2.314 121.466 119.070 0.136 0.000 2.546 115 H HA 0.409 4.965 4.556 0.000 0.000 0.365 115 H C 0.131 175.497 175.328 0.063 0.000 1.220 115 H CA -0.643 55.444 56.048 0.066 0.000 1.386 115 H CB 1.579 31.346 29.762 0.008 0.000 1.510 115 H HN 0.453 nan 8.280 nan 0.000 0.591 116 I N 1.424 122.068 120.570 0.123 0.000 2.710 116 I HA -0.171 3.999 4.170 0.000 0.000 0.286 116 I C 0.799 176.917 176.117 0.002 0.000 1.181 116 I CA 0.366 61.709 61.300 0.072 0.000 1.430 116 I CB 0.137 38.098 38.000 -0.065 0.000 1.367 116 I HN 0.473 nan 8.210 nan 0.000 0.577 117 D N 6.447 126.913 120.400 0.110 0.000 2.470 117 D HA 0.051 4.691 4.640 0.000 0.000 0.226 117 D C 0.851 177.202 176.300 0.086 0.000 1.196 117 D CA 0.084 54.128 54.000 0.073 0.000 0.979 117 D CB 0.473 41.325 40.800 0.086 0.000 1.059 117 D HN 0.346 nan 8.370 nan 0.000 0.515 118 K N 1.646 121.931 120.400 -0.192 0.000 2.365 118 K HA -0.015 4.305 4.320 0.000 0.000 0.199 118 K C 1.802 178.392 176.600 -0.018 0.000 1.045 118 K CA 0.459 56.472 56.287 -0.456 0.000 0.962 118 K CB 0.370 32.298 32.500 -0.952 0.000 0.759 118 K HN 0.283 nan 8.250 nan 0.000 0.469 119 R N 0.677 121.199 120.500 0.037 0.000 2.152 119 R HA -0.103 4.237 4.340 0.000 0.000 0.232 119 R C 1.519 177.901 176.300 0.136 0.000 1.117 119 R CA 0.916 57.061 56.100 0.076 0.000 0.981 119 R CB -0.071 30.255 30.300 0.042 0.000 0.870 119 R HN 0.189 nan 8.270 nan 0.000 0.451 120 Q N -0.290 119.634 119.800 0.207 0.000 2.444 120 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 120 Q C -0.240 175.802 176.000 0.070 0.000 0.948 120 Q CA 0.585 56.469 55.803 0.136 0.000 0.946 120 Q CB 0.180 28.997 28.738 0.131 0.000 1.027 120 Q HN 0.225 nan 8.270 nan 0.000 0.513 121 F N 0.072 120.077 119.950 0.091 0.000 2.492 121 F HA 0.154 4.682 4.527 0.000 0.000 0.327 121 F C 1.695 177.546 175.800 0.086 0.000 1.079 121 F CA -0.515 57.560 58.000 0.126 0.000 0.967 121 F CB 1.678 40.873 39.000 0.325 0.000 1.169 121 F HN -0.124 nan 8.300 nan 0.000 0.472 122 T N -1.486 113.187 114.554 0.198 0.000 3.009 122 T HA 0.026 4.376 4.350 0.000 0.000 0.258 122 T C 0.629 175.379 174.700 0.082 0.000 1.063 122 T CA 0.161 62.325 62.100 0.106 0.000 1.139 122 T CB -0.161 68.731 68.868 0.039 0.000 0.890 122 T HN 0.316 nan 8.240 nan 0.000 0.471 123 V N 5.258 125.232 119.914 0.098 0.000 2.572 123 V HA 0.329 4.449 4.120 0.000 0.000 0.291 123 V C -2.232 173.787 176.094 -0.126 0.000 1.039 123 V CA -2.330 59.929 62.300 -0.068 0.000 1.055 123 V CB 0.748 32.485 31.823 -0.142 0.000 0.969 123 V HN 0.292 nan 8.190 nan 0.000 0.482 124 P HA 0.259 nan 4.420 nan 0.000 0.275 124 P C -1.163 175.816 177.300 -0.535 0.000 1.228 124 P CA 0.091 62.929 63.100 -0.436 0.000 0.786 124 P CB 0.488 31.693 31.700 -0.825 0.000 0.927 125 F N 0.322 120.116 119.950 -0.260 0.000 2.522 125 F HA 0.433 4.960 4.527 0.000 0.000 0.324 125 F C 0.420 176.352 175.800 0.220 0.000 1.077 125 F CA -1.168 56.815 58.000 -0.029 0.000 0.944 125 F CB 2.220 41.173 39.000 -0.078 0.000 1.175 125 F HN 0.044 nan 8.300 nan 0.000 0.468 126 V N 2.951 123.136 119.914 0.450 0.000 2.547 126 V HA 0.649 4.769 4.120 0.000 0.000 0.299 126 V C -1.048 175.145 176.094 0.165 0.000 1.040 126 V CA -0.420 62.038 62.300 0.262 0.000 0.913 126 V CB 1.200 33.098 31.823 0.125 0.000 0.992 126 V HN 0.914 nan 8.190 nan 0.000 0.449 127 C N 4.193 123.554 119.300 0.101 0.000 2.802 127 C HA 0.842 5.302 4.460 0.000 0.000 0.307 127 C C 0.675 175.674 174.990 0.014 0.000 1.222 127 C CA -0.598 58.457 59.018 0.062 0.000 1.580 127 C CB 1.373 29.146 27.740 0.054 0.000 2.119 127 C HN 1.136 nan 8.230 nan 0.000 0.479 128 G N -0.004 108.796 108.800 0.000 0.000 2.448 128 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 128 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 128 G C -0.403 174.476 174.900 -0.035 0.000 1.176 128 G CA -0.065 45.022 45.100 -0.021 0.000 0.852 128 G HN 1.330 nan 8.290 nan 0.000 0.530 129 C N -0.139 119.127 119.300 -0.057 0.000 3.318 129 C HA 0.770 5.230 4.460 0.000 0.000 0.322 129 C C 0.631 175.494 174.990 -0.212 0.000 1.398 129 C CA -1.048 57.907 59.018 -0.106 0.000 1.339 129 C CB 1.587 29.288 27.740 -0.064 0.000 1.668 129 C HN 0.812 nan 8.230 nan 0.000 0.462 130 R N 0.354 120.691 120.500 -0.272 0.000 2.469 130 R HA 0.356 4.696 4.340 0.000 0.000 0.250 130 R C -0.721 175.501 176.300 -0.129 0.000 0.909 130 R CA 0.618 56.453 56.100 -0.442 0.000 1.050 130 R CB 0.465 30.447 30.300 -0.529 0.000 1.256 130 R HN 0.971 nan 8.270 nan 0.000 0.550 131 D N -2.211 118.142 120.400 -0.078 0.000 2.665 131 D HA 0.009 4.650 4.640 0.000 0.000 0.287 131 D C 0.116 176.402 176.300 -0.023 0.000 1.266 131 D CA -0.809 53.175 54.000 -0.027 0.000 0.830 131 D CB 0.464 41.251 40.800 -0.022 0.000 1.356 131 D HN -0.224 nan 8.370 nan 0.000 0.437 132 L N 0.733 121.950 121.223 -0.011 0.000 2.109 132 L HA 0.257 4.597 4.340 0.000 0.000 0.207 132 L C 2.078 178.937 176.870 -0.019 0.000 1.086 132 L CA 2.477 57.311 54.840 -0.009 0.000 0.760 132 L CB -1.019 41.039 42.059 -0.001 0.000 0.910 132 L HN 0.757 nan 8.230 nan 0.000 0.437 133 G N -1.053 107.734 108.800 -0.022 0.000 2.459 133 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 133 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 133 G C 1.506 176.379 174.900 -0.045 0.000 1.183 133 G CA 0.834 45.917 45.100 -0.029 0.000 0.776 133 G HN 0.480 nan 8.290 nan 0.000 0.552 134 E N 0.246 120.413 120.200 -0.056 0.000 2.070 134 E HA -0.119 4.231 4.350 0.000 0.000 0.197 134 E C 2.845 179.397 176.600 -0.081 0.000 1.004 134 E CA 1.154 57.506 56.400 -0.080 0.000 0.805 134 E CB -0.260 29.387 29.700 -0.087 0.000 0.744 134 E HN 0.368 nan 8.360 nan 0.000 0.451 135 A N 0.736 123.524 122.820 -0.054 0.000 1.933 135 A HA -0.136 4.184 4.320 0.000 0.000 0.218 135 A C 2.317 179.879 177.584 -0.036 0.000 1.175 135 A CA 1.848 53.863 52.037 -0.038 0.000 0.628 135 A CB -0.678 18.314 19.000 -0.014 0.000 0.814 135 A HN 0.394 nan 8.150 nan 0.000 0.444 136 A N -0.393 122.406 122.820 -0.034 0.000 1.929 136 A HA -0.081 4.239 4.320 0.000 0.000 0.216 136 A C 2.234 179.793 177.584 -0.042 0.000 1.176 136 A CA 1.262 53.282 52.037 -0.028 0.000 0.628 136 A CB -0.396 18.592 19.000 -0.021 0.000 0.816 136 A HN 0.534 nan 8.150 nan 0.000 0.444 137 R N -0.757 119.705 120.500 -0.062 0.000 2.081 137 R HA -0.064 4.276 4.340 0.000 0.000 0.235 137 R C 2.326 178.560 176.300 -0.111 0.000 1.131 137 R CA 1.193 57.244 56.100 -0.082 0.000 0.960 137 R CB -0.268 29.970 30.300 -0.103 0.000 0.856 137 R HN 0.324 nan 8.270 nan 0.000 0.436 138 R N 0.750 121.171 120.500 -0.131 0.000 2.081 138 R HA -0.077 4.263 4.340 0.000 0.000 0.235 138 R C 2.252 178.508 176.300 -0.073 0.000 1.131 138 R CA 1.233 57.254 56.100 -0.132 0.000 0.960 138 R CB -0.649 29.585 30.300 -0.110 0.000 0.856 138 R HN 0.297 nan 8.270 nan 0.000 0.436 139 I N 0.808 121.352 120.570 -0.044 0.000 2.252 139 I HA -0.226 3.944 4.170 0.000 0.000 0.245 139 I C 2.496 178.599 176.117 -0.024 0.000 1.102 139 I CA 1.324 62.612 61.300 -0.020 0.000 1.385 139 I CB -0.408 37.589 38.000 -0.006 0.000 1.064 139 I HN 0.085 nan 8.210 nan 0.000 0.414 140 A N 0.297 123.099 122.820 -0.030 0.000 1.972 140 A HA -0.226 4.094 4.320 0.000 0.000 0.219 140 A C 2.113 179.680 177.584 -0.027 0.000 1.169 140 A CA 1.656 53.679 52.037 -0.024 0.000 0.635 140 A CB -0.572 18.415 19.000 -0.022 0.000 0.810 140 A HN 0.468 nan 8.150 nan 0.000 0.446 141 E N -1.783 118.389 120.200 -0.046 0.000 2.418 141 E HA 0.207 4.558 4.350 0.000 0.000 0.197 141 E C 1.124 177.680 176.600 -0.074 0.000 1.026 141 E CA 0.440 56.807 56.400 -0.054 0.000 0.862 141 E CB -0.085 29.571 29.700 -0.074 0.000 0.799 141 E HN 0.765 nan 8.360 nan 0.000 0.518 142 G N 0.416 109.180 108.800 -0.059 0.000 2.159 142 G HA2 -0.199 3.761 3.960 0.000 0.000 0.170 142 G HA3 -0.199 3.761 3.960 0.000 0.000 0.170 142 G C 0.291 175.166 174.900 -0.042 0.000 1.007 142 G CA -0.275 44.796 45.100 -0.048 0.000 0.672 142 G HN 0.431 nan 8.290 nan 0.000 0.507 143 A N 0.281 123.079 122.820 -0.036 0.000 2.531 143 A HA 0.614 4.934 4.320 0.000 0.000 0.236 143 A C 1.410 179.041 177.584 0.079 0.000 1.062 143 A CA 1.383 53.440 52.037 0.034 0.000 0.760 143 A CB 0.389 19.409 19.000 0.034 0.000 0.995 143 A HN 0.994 nan 8.150 nan 0.000 0.501 144 S N 0.791 116.578 115.700 0.146 0.000 2.524 144 S HA 0.285 4.755 4.470 0.000 0.000 0.215 144 S C 0.332 175.047 174.600 0.192 0.000 0.986 144 S CA 0.371 58.662 58.200 0.153 0.000 0.911 144 S CB -0.161 63.123 63.200 0.141 0.000 0.805 144 S HN 0.789 nan 8.310 nan 0.000 0.501 145 M N 0.957 120.675 119.600 0.198 0.000 2.520 145 M HA 0.473 4.953 4.480 0.000 0.000 0.280 145 M C -2.411 173.944 176.300 0.091 0.000 1.232 145 M CA -0.581 54.789 55.300 0.116 0.000 0.892 145 M CB 1.427 34.056 32.600 0.050 0.000 1.728 145 M HN 0.007 nan 8.290 nan 0.000 0.475 146 L N 2.528 123.792 121.223 0.068 0.000 2.301 146 L HA 0.783 5.123 4.340 0.000 0.000 0.264 146 L C -0.795 176.147 176.870 0.120 0.000 1.016 146 L CA -0.881 54.005 54.840 0.076 0.000 0.821 146 L CB 2.400 44.498 42.059 0.065 0.000 1.346 146 L HN 0.785 nan 8.230 nan 0.000 0.429 147 R N -1.329 119.229 120.500 0.097 0.000 2.739 147 R HA 0.564 4.905 4.340 0.000 0.000 0.271 147 R C -0.984 175.368 176.300 0.087 0.000 1.010 147 R CA -0.806 55.379 56.100 0.142 0.000 0.897 147 R CB 1.326 31.654 30.300 0.046 0.000 1.236 147 R HN 0.591 nan 8.270 nan 0.000 0.466 148 T N -0.673 113.959 114.554 0.130 0.000 2.900 148 T HA 0.141 4.491 4.350 0.000 0.000 0.307 148 T C 0.759 175.532 174.700 0.123 0.000 1.065 148 T CA -0.522 61.672 62.100 0.155 0.000 1.105 148 T CB 1.042 70.047 68.868 0.228 0.000 0.979 148 T HN 0.701 nan 8.240 nan 0.000 0.544 149 K N 1.557 122.036 120.400 0.132 0.000 2.103 149 K HA 0.157 4.477 4.320 0.000 0.000 0.204 149 K C 1.718 178.436 176.600 0.197 0.000 1.052 149 K CA 0.681 57.029 56.287 0.102 0.000 0.945 149 K CB -0.901 31.597 32.500 -0.003 0.000 0.722 149 K HN 0.978 nan 8.250 nan 0.000 0.443 150 G N 1.980 110.997 108.800 0.363 0.000 2.578 150 G HA2 -0.360 3.600 3.960 0.000 0.000 0.284 150 G HA3 -0.360 3.600 3.960 0.000 0.000 0.284 150 G C -0.340 174.613 174.900 0.089 0.000 1.283 150 G CA 0.369 45.528 45.100 0.099 0.000 0.944 150 G HN 0.420 nan 8.290 nan 0.000 0.558 151 E N 0.598 120.818 120.200 0.033 0.000 2.923 151 E HA 0.459 4.809 4.350 0.000 0.000 0.266 151 E C -2.685 173.929 176.600 0.023 0.000 1.157 151 E CA -1.662 54.756 56.400 0.030 0.000 0.795 151 E CB 1.211 30.917 29.700 0.010 0.000 1.454 151 E HN 0.311 nan 8.360 nan 0.000 0.386 152 P HA 0.148 nan 4.420 nan 0.000 0.269 152 P C 0.702 178.013 177.300 0.019 0.000 1.209 152 P CA 1.045 64.157 63.100 0.019 0.000 0.776 152 P CB 0.892 32.598 31.700 0.011 0.000 0.876 153 G N 1.212 110.026 108.800 0.023 0.000 2.217 153 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 153 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 153 G C 0.915 175.829 174.900 0.023 0.000 0.990 153 G CA 0.655 45.769 45.100 0.023 0.000 0.627 153 G HN 0.651 nan 8.290 nan 0.000 0.522 154 T N -2.173 112.394 114.554 0.020 0.000 3.037 154 T HA 0.432 4.782 4.350 0.000 0.000 0.252 154 T C 2.497 177.209 174.700 0.020 0.000 1.073 154 T CA 1.670 63.781 62.100 0.017 0.000 1.091 154 T CB 0.313 69.188 68.868 0.012 0.000 0.935 154 T HN 2.180 nan 8.240 nan 0.000 0.488 155 G N 1.729 110.544 108.800 0.024 0.000 2.148 155 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 155 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 155 G C -0.063 174.849 174.900 0.020 0.000 0.981 155 G CA 0.075 45.192 45.100 0.029 0.000 0.670 155 G HN 0.748 nan 8.290 nan 0.000 0.528 156 N N 0.543 119.250 118.700 0.012 0.000 2.469 156 N HA 0.441 5.181 4.740 0.000 0.000 0.253 156 N C 1.635 177.141 175.510 -0.006 0.000 0.970 156 N CA -0.529 52.522 53.050 0.002 0.000 0.940 156 N CB 0.620 39.106 38.487 -0.002 0.000 1.128 156 N HN 0.493 nan 8.380 nan 0.000 0.503 157 I N 1.231 121.797 120.570 -0.007 0.000 3.334 157 I HA -0.007 4.163 4.170 0.000 0.000 0.282 157 I C 1.520 177.611 176.117 -0.045 0.000 1.313 157 I CA 0.199 61.489 61.300 -0.017 0.000 1.396 157 I CB -0.021 37.976 38.000 -0.006 0.000 1.054 157 I HN 0.204 nan 8.210 nan 0.000 0.495 158 V N 2.003 121.889 119.914 -0.046 0.000 2.392 158 V HA -0.227 3.893 4.120 0.000 0.000 0.249 158 V C 2.599 178.618 176.094 -0.124 0.000 1.059 158 V CA 2.208 64.471 62.300 -0.062 0.000 1.051 158 V CB -0.335 31.463 31.823 -0.042 0.000 0.658 158 V HN 0.504 nan 8.190 nan 0.000 0.455 159 E N 0.238 120.339 120.200 -0.165 0.000 2.112 159 E HA -0.025 4.325 4.350 0.000 0.000 0.190 159 E C 2.300 178.531 176.600 -0.614 0.000 0.979 159 E CA 1.310 57.490 56.400 -0.367 0.000 0.814 159 E CB -0.690 28.864 29.700 -0.244 0.000 0.762 159 E HN 0.666 nan 8.360 nan 0.000 0.460 160 A N 1.282 123.935 122.820 -0.279 0.000 1.908 160 A HA -0.155 4.165 4.320 0.000 0.000 0.218 160 A C 2.622 180.140 177.584 -0.109 0.000 1.181 160 A CA 1.577 53.528 52.037 -0.143 0.000 0.627 160 A CB -0.786 18.201 19.000 -0.021 0.000 0.818 160 A HN 0.129 nan 8.150 nan 0.000 0.445 161 V N 0.202 120.058 119.914 -0.096 0.000 2.287 161 V HA -0.297 3.823 4.120 0.000 0.000 0.248 161 V C 2.671 178.732 176.094 -0.056 0.000 1.053 161 V CA 2.402 64.672 62.300 -0.050 0.000 1.027 161 V CB -0.843 30.960 31.823 -0.032 0.000 0.646 161 V HN 0.717 nan 8.190 nan 0.000 0.447 162 R N -0.534 119.895 120.500 -0.118 0.000 2.096 162 R HA -0.227 4.113 4.340 0.000 0.000 0.240 162 R C 2.271 178.593 176.300 0.037 0.000 1.139 162 R CA 2.411 58.469 56.100 -0.070 0.000 0.952 162 R CB -0.442 29.789 30.300 -0.115 0.000 0.854 162 R HN 0.713 nan 8.270 nan 0.000 0.436 163 H N -0.977 118.101 119.070 0.014 0.000 2.357 163 H HA -0.109 4.447 4.556 0.000 0.000 0.301 163 H C 2.072 177.409 175.328 0.015 0.000 1.082 163 H CA 1.314 57.371 56.048 0.014 0.000 1.342 163 H CB -0.019 29.753 29.762 0.017 0.000 1.389 163 H HN 0.184 nan 8.280 nan 0.000 0.511 164 M N 0.716 120.392 119.600 0.127 0.000 2.132 164 M HA -0.103 4.377 4.480 0.000 0.000 0.263 164 M C 2.022 178.350 176.300 0.046 0.000 1.065 164 M CA 1.295 56.639 55.300 0.073 0.000 1.122 164 M CB 0.015 32.642 32.600 0.044 0.000 1.365 164 M HN -0.019 nan 8.290 nan 0.000 0.411 165 R N 0.145 120.668 120.500 0.038 0.000 2.080 165 R HA -0.172 4.168 4.340 0.000 0.000 0.236 165 R C 2.276 178.596 176.300 0.033 0.000 1.137 165 R CA 1.717 57.833 56.100 0.026 0.000 0.943 165 R CB -0.975 29.338 30.300 0.022 0.000 0.846 165 R HN 0.313 nan 8.270 nan 0.000 0.431 166 K N 0.620 121.051 120.400 0.052 0.000 2.009 166 K HA -0.090 4.230 4.320 0.000 0.000 0.210 166 K C 2.050 178.672 176.600 0.037 0.000 1.049 166 K CA 1.425 57.741 56.287 0.048 0.000 0.929 166 K CB -0.574 31.967 32.500 0.069 0.000 0.714 166 K HN -0.047 nan 8.250 nan 0.000 0.440 167 V N 1.693 121.633 119.914 0.044 0.000 2.287 167 V HA -0.268 3.852 4.120 0.000 0.000 0.248 167 V C 1.920 178.028 176.094 0.023 0.000 1.053 167 V CA 2.191 64.510 62.300 0.031 0.000 1.027 167 V CB -0.687 31.159 31.823 0.038 0.000 0.646 167 V HN 0.402 nan 8.190 nan 0.000 0.447 168 N N 0.213 118.927 118.700 0.023 0.000 2.270 168 N HA -0.039 4.702 4.740 0.000 0.000 0.181 168 N C 1.820 177.335 175.510 0.008 0.000 1.016 168 N CA 1.444 54.501 53.050 0.012 0.000 0.870 168 N CB -0.467 38.022 38.487 0.003 0.000 0.979 168 N HN 0.484 nan 8.380 nan 0.000 0.431 169 A N 1.117 123.943 122.820 0.011 0.000 1.898 169 A HA -0.156 4.164 4.320 0.000 0.000 0.216 169 A C 2.114 179.703 177.584 0.009 0.000 1.181 169 A CA 1.231 53.273 52.037 0.009 0.000 0.620 169 A CB -0.561 18.445 19.000 0.011 0.000 0.819 169 A HN 0.309 nan 8.150 nan 0.000 0.442 170 Q N -0.581 119.225 119.800 0.011 0.000 2.124 170 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 170 Q C 1.999 178.004 176.000 0.008 0.000 0.977 170 Q CA 1.387 57.195 55.803 0.009 0.000 0.850 170 Q CB -0.314 28.429 28.738 0.009 0.000 0.901 170 Q HN 0.751 nan 8.270 nan 0.000 0.429 171 I N 0.337 120.913 120.570 0.009 0.000 2.142 171 I HA -0.295 3.875 4.170 0.000 0.000 0.240 171 I C 2.351 178.473 176.117 0.008 0.000 1.078 171 I CA 1.213 62.518 61.300 0.009 0.000 1.343 171 I CB -0.242 37.765 38.000 0.011 0.000 1.046 171 I HN 0.131 nan 8.210 nan 0.000 0.405 172 R N 0.646 121.150 120.500 0.006 0.000 2.117 172 R HA -0.245 4.095 4.340 0.000 0.000 0.243 172 R C 2.324 178.627 176.300 0.006 0.000 1.143 172 R CA 1.593 57.696 56.100 0.005 0.000 0.968 172 R CB -0.349 29.953 30.300 0.003 0.000 0.863 172 R HN 0.331 nan 8.270 nan 0.000 0.444 173 K N 0.560 120.964 120.400 0.006 0.000 2.025 173 K HA -0.107 4.213 4.320 0.000 0.000 0.207 173 K C 1.958 178.561 176.600 0.005 0.000 1.049 173 K CA 1.231 57.522 56.287 0.005 0.000 0.933 173 K CB 0.089 32.593 32.500 0.006 0.000 0.714 173 K HN -0.015 nan 8.250 nan 0.000 0.438 174 V N 0.702 120.619 119.914 0.006 0.000 2.295 174 V HA -0.228 3.892 4.120 0.000 0.000 0.246 174 V C 2.299 178.397 176.094 0.006 0.000 1.049 174 V CA 1.505 63.808 62.300 0.005 0.000 1.024 174 V CB -0.185 31.641 31.823 0.005 0.000 0.648 174 V HN 0.162 nan 8.190 nan 0.000 0.447 175 V N 0.638 120.556 119.914 0.007 0.000 2.324 175 V HA -0.283 3.837 4.120 0.000 0.000 0.250 175 V C 2.188 178.286 176.094 0.006 0.000 1.060 175 V CA 2.527 64.831 62.300 0.007 0.000 1.042 175 V CB -0.770 31.057 31.823 0.008 0.000 0.650 175 V HN 0.598 nan 8.190 nan 0.000 0.450 176 N N -0.557 118.147 118.700 0.006 0.000 2.299 176 N HA 0.099 4.839 4.740 0.000 0.000 0.187 176 N C 0.681 176.194 175.510 0.005 0.000 1.099 176 N CA 0.026 53.080 53.050 0.006 0.000 0.867 176 N CB -0.083 38.407 38.487 0.005 0.000 0.974 176 N HN 0.664 nan 8.380 nan 0.000 0.477 177 M N -0.779 118.824 119.600 0.005 0.000 2.240 177 M HA 0.278 4.758 4.480 0.000 0.000 0.333 177 M C 0.556 176.858 176.300 0.004 0.000 1.110 177 M CA -0.262 55.041 55.300 0.004 0.000 1.173 177 M CB 0.714 33.316 32.600 0.004 0.000 1.458 177 M HN -0.217 nan 8.290 nan 0.000 0.458 178 S N 1.113 116.815 115.700 0.004 0.000 2.575 178 S HA -0.044 4.426 4.470 0.000 0.000 0.295 178 S C 0.999 175.602 174.600 0.003 0.000 1.267 178 S CA 0.029 58.231 58.200 0.004 0.000 1.074 178 S CB 0.217 63.419 63.200 0.003 0.000 0.829 178 S HN 0.920 nan 8.310 nan 0.000 0.497 179 E N 3.642 123.844 120.200 0.004 0.000 2.097 179 E HA -0.214 4.136 4.350 0.000 0.000 0.196 179 E C 1.282 177.884 176.600 0.003 0.000 1.000 179 E CA 2.274 58.676 56.400 0.003 0.000 0.804 179 E CB -0.201 29.501 29.700 0.004 0.000 0.740 179 E HN 0.871 nan 8.360 nan 0.000 0.454 180 D N -0.197 120.205 120.400 0.003 0.000 2.392 180 D HA -0.155 4.485 4.640 0.000 0.000 0.228 180 D C 0.869 177.171 176.300 0.002 0.000 1.003 180 D CA 0.737 54.739 54.000 0.002 0.000 0.917 180 D CB -0.280 40.521 40.800 0.002 0.000 0.890 180 D HN 0.444 nan 8.370 nan 0.000 0.532 181 E N -0.558 119.643 120.200 0.002 0.000 2.476 181 E HA 0.195 4.545 4.350 0.000 0.000 0.199 181 E C 1.845 178.446 176.600 0.002 0.000 1.021 181 E CA -0.228 56.173 56.400 0.002 0.000 0.907 181 E CB 0.312 30.014 29.700 0.003 0.000 0.974 181 E HN 0.275 nan 8.360 nan 0.000 0.489 182 L N 0.352 121.576 121.223 0.002 0.000 2.156 182 L HA -0.110 4.230 4.340 0.000 0.000 0.208 182 L C 2.238 179.109 176.870 0.001 0.000 1.095 182 L CA 0.586 55.427 54.840 0.002 0.000 0.770 182 L CB -0.226 41.835 42.059 0.002 0.000 0.914 182 L HN 0.073 nan 8.230 nan 0.000 0.439 183 V N 0.268 120.183 119.914 0.001 0.000 2.307 183 V HA -0.284 3.836 4.120 0.000 0.000 0.245 183 V C 2.795 178.889 176.094 0.000 0.000 1.045 183 V CA 1.849 64.150 62.300 0.001 0.000 1.024 183 V CB -0.757 31.066 31.823 0.001 0.000 0.651 183 V HN 0.474 nan 8.190 nan 0.000 0.449 184 A N -0.127 122.694 122.820 0.001 0.000 1.908 184 A HA -0.301 4.019 4.320 0.000 0.000 0.218 184 A C 2.175 179.759 177.584 0.000 0.000 1.181 184 A CA 2.284 54.321 52.037 0.001 0.000 0.627 184 A CB -0.577 18.423 19.000 0.001 0.000 0.818 184 A HN 0.576 nan 8.150 nan 0.000 0.445 185 E N 0.167 120.367 120.200 0.001 0.000 2.077 185 E HA -0.088 4.262 4.350 0.000 0.000 0.193 185 E C 2.042 178.642 176.600 -0.001 0.000 0.989 185 E CA 1.665 58.065 56.400 0.000 0.000 0.800 185 E CB -0.504 29.196 29.700 0.001 0.000 0.746 185 E HN 0.484 nan 8.360 nan 0.000 0.452 186 A N 0.995 123.814 122.820 -0.001 0.000 1.908 186 A HA -0.252 4.068 4.320 0.000 0.000 0.218 186 A C 2.199 179.781 177.584 -0.004 0.000 1.181 186 A CA 1.994 54.030 52.037 -0.003 0.000 0.627 186 A CB -0.659 18.340 19.000 -0.002 0.000 0.818 186 A HN 0.272 nan 8.150 nan 0.000 0.445 187 K N -1.094 119.304 120.400 -0.002 0.000 2.063 187 K HA -0.250 4.070 4.320 0.000 0.000 0.208 187 K C 2.287 178.885 176.600 -0.003 0.000 1.048 187 K CA 1.852 58.137 56.287 -0.002 0.000 0.928 187 K CB -0.136 32.363 32.500 -0.001 0.000 0.713 187 K HN 0.426 nan 8.250 nan 0.000 0.442 188 Q N 0.742 120.540 119.800 -0.002 0.000 2.079 188 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 188 Q C 1.858 177.855 176.000 -0.004 0.000 0.974 188 Q CA 1.354 57.156 55.803 -0.002 0.000 0.840 188 Q CB 0.023 28.760 28.738 -0.001 0.000 0.898 188 Q HN 0.365 nan 8.270 nan 0.000 0.430 189 L N -1.299 119.921 121.223 -0.005 0.000 2.478 189 L HA 0.151 4.491 4.340 0.000 0.000 0.223 189 L C 1.129 177.992 176.870 -0.012 0.000 1.140 189 L CA 0.412 55.247 54.840 -0.008 0.000 0.842 189 L CB -0.476 41.578 42.059 -0.008 0.000 0.953 189 L HN 0.460 nan 8.230 nan 0.000 0.452 190 G N 0.987 109.780 108.800 -0.011 0.000 2.305 190 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 190 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 190 G C 0.185 175.075 174.900 -0.017 0.000 1.036 190 G CA 0.297 45.389 45.100 -0.013 0.000 0.887 190 G HN 0.523 nan 8.290 nan 0.000 0.505 191 A N -0.012 122.800 122.820 -0.014 0.000 2.324 191 A HA 0.852 5.172 4.320 0.000 0.000 0.330 191 A C -1.991 175.587 177.584 -0.011 0.000 1.165 191 A CA -1.737 50.291 52.037 -0.015 0.000 0.813 191 A CB 1.265 20.257 19.000 -0.012 0.000 1.197 191 A HN 0.128 nan 8.150 nan 0.000 0.484 192 P HA 0.034 nan 4.420 nan 0.000 0.262 192 P C 1.020 178.317 177.300 -0.005 0.000 1.199 192 P CA 0.038 63.134 63.100 -0.008 0.000 0.763 192 P CB 0.853 32.547 31.700 -0.009 0.000 0.790 193 V N 3.712 123.624 119.914 -0.003 0.000 2.407 193 V HA -0.256 3.864 4.120 0.000 0.000 0.248 193 V C 2.155 178.249 176.094 0.000 0.000 1.055 193 V CA 2.197 64.497 62.300 -0.001 0.000 1.049 193 V CB -0.701 31.122 31.823 -0.000 0.000 0.662 193 V HN 0.492 nan 8.190 nan 0.000 0.455 194 E N -0.269 119.931 120.200 0.000 0.000 2.130 194 E HA -0.188 4.162 4.350 0.000 0.000 0.196 194 E C 2.008 178.609 176.600 0.002 0.000 0.998 194 E CA 1.989 58.390 56.400 0.001 0.000 0.806 194 E CB -0.352 29.349 29.700 0.001 0.000 0.738 194 E HN 0.510 nan 8.360 nan 0.000 0.459 195 V N 0.430 120.344 119.914 0.000 0.000 2.358 195 V HA -0.225 3.895 4.120 0.000 0.000 0.246 195 V C 2.357 178.453 176.094 0.003 0.000 1.047 195 V CA 1.500 63.800 62.300 0.001 0.000 1.035 195 V CB -0.448 31.374 31.823 -0.002 0.000 0.658 195 V HN 0.330 nan 8.190 nan 0.000 0.452 196 L N -0.515 120.708 121.223 0.001 0.000 2.079 196 L HA -0.208 4.132 4.340 0.000 0.000 0.210 196 L C 2.752 179.624 176.870 0.004 0.000 1.081 196 L CA 1.702 56.543 54.840 0.003 0.000 0.752 196 L CB -0.599 41.461 42.059 0.001 0.000 0.896 196 L HN 0.272 nan 8.230 nan 0.000 0.433 197 R N -0.351 120.152 120.500 0.004 0.000 2.115 197 R HA -0.174 4.167 4.340 0.000 0.000 0.226 197 R C 2.211 178.515 176.300 0.007 0.000 1.100 197 R CA 1.039 57.142 56.100 0.005 0.000 0.980 197 R CB -0.055 30.247 30.300 0.004 0.000 0.875 197 R HN 0.201 nan 8.270 nan 0.000 0.445 198 E N 1.094 121.299 120.200 0.007 0.000 2.072 198 E HA -0.097 4.253 4.350 0.000 0.000 0.190 198 E C 1.678 178.285 176.600 0.011 0.000 0.982 198 E CA 1.091 57.497 56.400 0.010 0.000 0.803 198 E CB -0.094 29.613 29.700 0.010 0.000 0.755 198 E HN 0.213 nan 8.360 nan 0.000 0.453 199 I N 0.687 121.263 120.570 0.010 0.000 2.151 199 I HA -0.337 3.833 4.170 0.000 0.000 0.243 199 I C 2.536 178.659 176.117 0.011 0.000 1.080 199 I CA 1.709 63.016 61.300 0.012 0.000 1.339 199 I CB -0.340 37.666 38.000 0.010 0.000 1.039 199 I HN 0.140 nan 8.210 nan 0.000 0.409 200 K N 1.033 121.438 120.400 0.009 0.000 2.063 200 K HA -0.238 4.082 4.320 0.000 0.000 0.208 200 K C 2.391 178.997 176.600 0.009 0.000 1.048 200 K CA 1.496 57.788 56.287 0.008 0.000 0.928 200 K CB -0.140 32.364 32.500 0.007 0.000 0.713 200 K HN 0.106 nan 8.250 nan 0.000 0.442 201 R N 0.333 120.838 120.500 0.009 0.000 2.081 201 R HA -0.075 4.265 4.340 0.000 0.000 0.235 201 R C 2.114 178.421 176.300 0.011 0.000 1.131 201 R CA 1.560 57.666 56.100 0.010 0.000 0.960 201 R CB -0.138 30.167 30.300 0.010 0.000 0.856 201 R HN 0.256 nan 8.270 nan 0.000 0.436 202 L N -0.993 120.238 121.223 0.013 0.000 2.446 202 L HA 0.176 4.516 4.340 0.000 0.000 0.219 202 L C 1.344 178.223 176.870 0.015 0.000 1.116 202 L CA 0.596 55.445 54.840 0.015 0.000 0.844 202 L CB 0.243 42.312 42.059 0.018 0.000 0.970 202 L HN 0.584 nan 8.230 nan 0.000 0.457 203 G N 1.306 110.114 108.800 0.013 0.000 2.162 203 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 203 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 203 G C 0.325 175.233 174.900 0.014 0.000 0.976 203 G CA 0.652 45.760 45.100 0.013 0.000 0.655 203 G HN 0.568 nan 8.290 nan 0.000 0.533 204 R N -2.188 118.322 120.500 0.016 0.000 2.789 204 R HA 0.633 4.973 4.340 0.000 0.000 0.279 204 R C -0.555 175.758 176.300 0.022 0.000 1.010 204 R CA -1.265 54.846 56.100 0.019 0.000 0.855 204 R CB 0.290 30.603 30.300 0.022 0.000 1.312 204 R HN 0.196 nan 8.270 nan 0.000 0.479 205 L N 1.964 123.202 121.223 0.026 0.000 2.485 205 L HA 0.183 4.523 4.340 0.000 0.000 0.275 205 L C -1.168 175.722 176.870 0.033 0.000 1.207 205 L CA -1.527 53.330 54.840 0.029 0.000 0.855 205 L CB 0.780 42.861 42.059 0.037 0.000 1.114 205 L HN 0.655 nan 8.230 nan 0.000 0.485 206 P HA -0.043 nan 4.420 nan 0.000 0.237 206 P C -0.114 177.211 177.300 0.042 0.000 1.178 206 P CA 0.678 63.798 63.100 0.032 0.000 0.766 206 P CB 0.047 31.763 31.700 0.027 0.000 0.876 207 V N -3.021 116.922 119.914 0.048 0.000 3.074 207 V HA 0.604 4.724 4.120 0.000 0.000 0.314 207 V C 0.188 176.322 176.094 0.067 0.000 1.117 207 V CA -1.571 60.765 62.300 0.059 0.000 1.014 207 V CB 1.738 33.600 31.823 0.065 0.000 1.057 207 V HN -0.113 nan 8.190 nan 0.000 0.438 208 V N 0.703 120.660 119.914 0.072 0.000 2.811 208 V HA 0.581 4.701 4.120 0.000 0.000 0.302 208 V C -0.156 176.019 176.094 0.136 0.000 1.063 208 V CA 0.090 62.458 62.300 0.114 0.000 1.088 208 V CB 1.027 32.938 31.823 0.148 0.000 0.982 208 V HN 1.172 nan 8.190 nan 0.000 0.485 209 N N 3.233 122.064 118.700 0.220 0.000 2.491 209 N HA 0.474 5.214 4.740 0.000 0.000 0.274 209 N C -1.481 174.268 175.510 0.397 0.000 1.023 209 N CA -0.525 52.663 53.050 0.231 0.000 0.902 209 N CB 0.901 39.469 38.487 0.135 0.000 1.267 209 N HN 0.623 nan 8.380 nan 0.000 0.503 210 F N 1.391 121.402 119.950 0.103 0.000 2.397 210 F HA 0.676 5.203 4.527 0.000 0.000 0.331 210 F C 1.003 176.896 175.800 0.154 0.000 1.090 210 F CA -1.319 56.751 58.000 0.117 0.000 1.065 210 F CB 1.302 40.409 39.000 0.178 0.000 1.184 210 F HN 0.461 nan 8.300 nan 0.000 0.499 211 A N 1.780 124.722 122.820 0.203 0.000 2.340 211 A HA 0.774 5.094 4.320 0.000 0.000 0.268 211 A C -0.683 177.052 177.584 0.251 0.000 1.100 211 A CA 0.110 52.242 52.037 0.158 0.000 0.803 211 A CB 0.067 19.093 19.000 0.043 0.000 1.043 211 A HN 1.096 nan 8.150 nan 0.000 0.488 212 A N 0.735 123.666 122.820 0.184 0.000 2.513 212 A HA 0.768 5.088 4.320 0.000 0.000 0.296 212 A C -0.051 177.583 177.584 0.084 0.000 1.052 212 A CA 0.189 52.324 52.037 0.162 0.000 0.714 212 A CB 0.737 19.772 19.000 0.058 0.000 1.279 212 A HN 2.796 nan 8.150 nan 0.000 0.397 213 G N 0.483 109.324 108.800 0.069 0.000 3.353 213 G HA2 0.548 4.508 3.960 0.000 0.000 0.682 213 G HA3 0.548 4.508 3.960 0.000 0.000 0.682 213 G C 1.145 176.065 174.900 0.033 0.000 1.192 213 G CA 0.908 46.034 45.100 0.042 0.000 1.111 213 G HN 2.858 nan 8.290 nan 0.000 0.493 214 G N -0.536 108.284 108.800 0.033 0.000 2.205 214 G HA2 -0.068 3.892 3.960 0.000 0.000 0.261 214 G HA3 -0.068 3.892 3.960 0.000 0.000 0.261 214 G C 0.831 175.750 174.900 0.033 0.000 0.980 214 G CA 0.583 45.699 45.100 0.027 0.000 0.632 214 G HN 2.006 nan 8.290 nan 0.000 0.533 215 V N 2.079 122.016 119.914 0.038 0.000 2.420 215 V HA 0.306 4.426 4.120 0.000 0.000 0.274 215 V C 1.488 177.609 176.094 0.045 0.000 1.003 215 V CA 1.628 63.950 62.300 0.037 0.000 1.092 215 V CB 0.626 32.470 31.823 0.035 0.000 1.002 215 V HN 0.447 nan 8.190 nan 0.000 0.473 216 T N 2.208 116.800 114.554 0.063 0.000 3.098 216 T HA 0.099 4.449 4.350 0.000 0.000 0.246 216 T C 0.864 175.670 174.700 0.176 0.000 0.983 216 T CA 0.682 62.849 62.100 0.111 0.000 1.094 216 T CB 0.508 69.429 68.868 0.089 0.000 1.035 216 T HN 0.747 nan 8.240 nan 0.000 0.456 217 T N 0.195 114.815 114.554 0.111 0.000 2.952 217 T HA 0.425 4.775 4.350 0.000 0.000 0.286 217 T C -2.292 172.467 174.700 0.097 0.000 1.024 217 T CA -1.919 60.243 62.100 0.103 0.000 1.029 217 T CB 1.715 70.606 68.868 0.037 0.000 1.094 217 T HN -0.227 nan 8.240 nan 0.000 0.515 218 P HA -0.085 nan 4.420 nan 0.000 0.216 218 P C 1.642 178.985 177.300 0.072 0.000 1.153 218 P CA 1.631 64.778 63.100 0.079 0.000 0.858 218 P CB -0.268 31.472 31.700 0.067 0.000 0.789 219 A N -0.309 122.547 122.820 0.060 0.000 1.933 219 A HA -0.222 4.098 4.320 0.000 0.000 0.218 219 A C 2.001 179.615 177.584 0.050 0.000 1.175 219 A CA 1.996 54.068 52.037 0.059 0.000 0.628 219 A CB -1.386 17.634 19.000 0.033 0.000 0.814 219 A HN 0.095 nan 8.150 nan 0.000 0.444 220 D N 0.286 120.711 120.400 0.041 0.000 2.092 220 D HA -0.130 4.510 4.640 0.000 0.000 0.193 220 D C 2.274 178.589 176.300 0.026 0.000 0.994 220 D CA 1.771 55.790 54.000 0.032 0.000 0.828 220 D CB -0.533 40.286 40.800 0.033 0.000 0.963 220 D HN 0.423 nan 8.370 nan 0.000 0.450 221 A N 1.071 123.907 122.820 0.026 0.000 1.877 221 A HA -0.058 4.262 4.320 0.000 0.000 0.216 221 A C 2.340 179.920 177.584 -0.007 0.000 1.186 221 A CA 2.466 54.501 52.037 -0.004 0.000 0.620 221 A CB -0.824 18.173 19.000 -0.005 0.000 0.822 221 A HN 0.246 nan 8.150 nan 0.000 0.443 222 A N -0.606 122.248 122.820 0.056 0.000 1.933 222 A HA -0.055 4.265 4.320 0.000 0.000 0.218 222 A C 2.137 179.791 177.584 0.116 0.000 1.175 222 A CA 1.749 53.861 52.037 0.124 0.000 0.628 222 A CB -0.599 18.526 19.000 0.208 0.000 0.814 222 A HN 0.719 nan 8.150 nan 0.000 0.444 223 L N -1.098 120.176 121.223 0.086 0.000 2.046 223 L HA -0.142 4.198 4.340 0.000 0.000 0.208 223 L C 2.273 179.186 176.870 0.072 0.000 1.077 223 L CA 1.903 56.800 54.840 0.095 0.000 0.747 223 L CB -0.427 41.664 42.059 0.052 0.000 0.896 223 L HN 0.271 nan 8.230 nan 0.000 0.432 224 M N -1.305 118.295 119.600 -0.001 0.000 2.159 224 M HA -0.165 4.315 4.480 0.000 0.000 0.263 224 M C 2.148 178.370 176.300 -0.130 0.000 1.063 224 M CA 1.519 56.791 55.300 -0.047 0.000 1.110 224 M CB -1.109 31.453 32.600 -0.064 0.000 1.374 224 M HN 0.289 nan 8.290 nan 0.000 0.411 225 M N -1.345 118.112 119.600 -0.239 0.000 2.117 225 M HA -0.178 4.302 4.480 0.000 0.000 0.262 225 M C 2.231 178.298 176.300 -0.390 0.000 1.065 225 M CA 1.700 56.666 55.300 -0.556 0.000 1.114 225 M CB -1.847 30.058 32.600 -1.159 0.000 1.361 225 M HN 0.365 nan 8.290 nan 0.000 0.408 226 H N 0.619 119.600 119.070 -0.148 0.000 2.387 226 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 226 H C 1.703 177.041 175.328 0.016 0.000 1.090 226 H CA 1.536 57.624 56.048 0.067 0.000 1.332 226 H CB -0.110 29.738 29.762 0.144 0.000 1.386 226 H HN 0.320 nan 8.280 nan 0.000 0.516 227 L N -0.915 120.287 121.223 -0.035 0.000 2.610 227 L HA 0.158 4.498 4.340 0.000 0.000 0.232 227 L C 1.506 178.321 176.870 -0.091 0.000 1.149 227 L CA 0.630 55.423 54.840 -0.077 0.000 0.872 227 L CB 0.188 42.245 42.059 -0.002 0.000 0.992 227 L HN 0.675 nan 8.230 nan 0.000 0.447 228 G N -0.481 108.249 108.800 -0.117 0.000 2.154 228 G HA2 -0.163 3.797 3.960 0.000 0.000 0.186 228 G HA3 -0.163 3.797 3.960 0.000 0.000 0.186 228 G C 0.315 175.160 174.900 -0.092 0.000 1.000 228 G CA -0.217 44.826 45.100 -0.096 0.000 0.664 228 G HN 0.422 nan 8.290 nan 0.000 0.513 229 A N 0.046 122.787 122.820 -0.131 0.000 2.425 229 A HA 0.548 4.868 4.320 0.000 0.000 0.242 229 A C 1.117 178.583 177.584 -0.197 0.000 1.077 229 A CA 0.718 52.675 52.037 -0.133 0.000 0.781 229 A CB 0.338 19.238 19.000 -0.168 0.000 1.020 229 A HN 0.181 nan 8.150 nan 0.000 0.494 230 D N 0.362 120.675 120.400 -0.144 0.000 2.348 230 D HA 0.274 4.914 4.640 0.000 0.000 0.211 230 D C 0.889 176.852 176.300 -0.562 0.000 0.998 230 D CA 1.607 55.517 54.000 -0.150 0.000 0.873 230 D CB 0.506 41.400 40.800 0.157 0.000 0.925 230 D HN 0.807 nan 8.370 nan 0.000 0.524 231 G N -0.716 107.450 108.800 -1.057 0.000 2.325 231 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 231 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 231 G C -1.974 172.165 174.900 -1.270 0.000 1.274 231 G CA -0.505 43.654 45.100 -1.568 0.000 0.857 231 G HN -0.022 nan 8.290 nan 0.000 0.499 232 V N 0.001 119.357 119.914 -0.930 0.000 2.808 232 V HA 0.650 4.771 4.120 0.000 0.000 0.308 232 V C -1.326 174.739 176.094 -0.049 0.000 1.099 232 V CA -0.663 61.476 62.300 -0.268 0.000 0.920 232 V CB 1.838 33.545 31.823 -0.193 0.000 1.014 232 V HN 0.613 nan 8.190 nan 0.000 0.425 233 F N 4.593 124.616 119.950 0.122 0.000 2.408 233 F HA 0.689 5.216 4.527 0.000 0.000 0.344 233 F C 0.312 176.131 175.800 0.032 0.000 1.112 233 F CA -0.456 57.606 58.000 0.104 0.000 1.096 233 F CB 1.866 40.927 39.000 0.101 0.000 1.129 233 F HN 0.383 nan 8.300 nan 0.000 0.486 234 V N 0.590 120.605 119.914 0.169 0.000 2.919 234 V HA 1.001 5.121 4.120 0.000 0.000 0.316 234 V C -0.004 176.138 176.094 0.079 0.000 1.077 234 V CA -0.668 61.677 62.300 0.075 0.000 0.977 234 V CB 1.155 32.957 31.823 -0.035 0.000 1.039 234 V HN 0.800 nan 8.190 nan 0.000 0.441 235 G N 0.685 109.511 108.800 0.044 0.000 2.671 235 G HA2 0.445 4.405 3.960 0.000 0.000 0.275 235 G HA3 0.445 4.405 3.960 0.000 0.000 0.275 235 G C 0.629 175.565 174.900 0.060 0.000 1.368 235 G CA 0.054 45.191 45.100 0.061 0.000 1.044 235 G HN 0.911 nan 8.290 nan 0.000 0.543 236 S N -0.373 115.388 115.700 0.101 0.000 2.507 236 S HA -0.061 4.409 4.470 0.000 0.000 0.235 236 S C 2.442 177.124 174.600 0.137 0.000 0.988 236 S CA 0.985 59.294 58.200 0.182 0.000 0.944 236 S CB -0.290 62.996 63.200 0.143 0.000 0.762 236 S HN 0.825 nan 8.310 nan 0.000 0.526 237 G N 3.107 111.937 108.800 0.050 0.000 2.503 237 G HA2 -0.239 3.722 3.960 0.000 0.000 0.221 237 G HA3 -0.239 3.722 3.960 0.000 0.000 0.221 237 G C 1.259 176.140 174.900 -0.032 0.000 1.131 237 G CA 0.906 46.033 45.100 0.045 0.000 0.756 237 G HN 0.434 nan 8.290 nan 0.000 0.572 238 I N 0.505 120.862 120.570 -0.356 0.000 2.143 238 I HA -0.208 3.962 4.170 0.000 0.000 0.245 238 I C 2.402 178.246 176.117 -0.455 0.000 1.068 238 I CA 1.401 62.235 61.300 -0.778 0.000 1.326 238 I CB -1.276 36.061 38.000 -1.105 0.000 1.028 238 I HN 0.161 nan 8.210 nan 0.000 0.412 239 F N 0.498 120.436 119.950 -0.019 0.000 2.789 239 F HA 0.063 4.590 4.527 0.000 0.000 0.300 239 F C 2.169 177.996 175.800 0.046 0.000 1.132 239 F CA 0.263 58.275 58.000 0.020 0.000 1.404 239 F CB -0.536 38.465 39.000 0.001 0.000 1.114 239 F HN -0.031 nan 8.300 nan 0.000 0.584 240 K N 0.106 120.614 120.400 0.181 0.000 2.432 240 K HA -0.002 4.318 4.320 0.000 0.000 0.196 240 K C 1.232 177.906 176.600 0.123 0.000 1.038 240 K CA 0.140 56.508 56.287 0.136 0.000 0.986 240 K CB 0.043 32.610 32.500 0.112 0.000 0.782 240 K HN 0.131 nan 8.250 nan 0.000 0.485 241 S N 0.543 116.335 115.700 0.152 0.000 2.600 241 S HA -0.004 4.466 4.470 0.000 0.000 0.265 241 S C 1.193 175.847 174.600 0.089 0.000 1.325 241 S CA -0.456 57.830 58.200 0.143 0.000 1.002 241 S CB 0.922 64.308 63.200 0.310 0.000 0.921 241 S HN 0.092 nan 8.310 nan 0.000 0.554 242 E N 1.069 121.296 120.200 0.044 0.000 2.106 242 E HA -0.065 4.285 4.350 0.000 0.000 0.192 242 E C 0.208 176.832 176.600 0.039 0.000 0.984 242 E CA 0.866 57.284 56.400 0.029 0.000 0.806 242 E CB -0.128 29.570 29.700 -0.002 0.000 0.750 242 E HN 0.619 nan 8.360 nan 0.000 0.458 243 N N -0.606 118.121 118.700 0.045 0.000 2.707 243 N HA 0.128 4.868 4.740 0.000 0.000 0.249 243 N C -2.426 173.128 175.510 0.072 0.000 1.299 243 N CA -1.653 51.427 53.050 0.049 0.000 0.769 243 N CB 1.217 39.718 38.487 0.024 0.000 1.236 243 N HN -0.251 nan 8.380 nan 0.000 0.524 244 P HA -0.074 nan 4.420 nan 0.000 0.218 244 P C 1.156 178.420 177.300 -0.061 0.000 1.149 244 P CA 0.902 63.983 63.100 -0.031 0.000 0.817 244 P CB 0.641 32.321 31.700 -0.033 0.000 0.785 245 E N 0.143 120.353 120.200 0.016 0.000 2.038 245 E HA -0.234 4.116 4.350 0.000 0.000 0.195 245 E C 1.984 178.596 176.600 0.020 0.000 1.000 245 E CA 1.375 57.786 56.400 0.019 0.000 0.803 245 E CB -0.447 29.278 29.700 0.041 0.000 0.750 245 E HN 0.295 nan 8.360 nan 0.000 0.448 246 K N -0.128 120.296 120.400 0.039 0.000 2.057 246 K HA -0.196 4.124 4.320 0.000 0.000 0.207 246 K C 2.312 178.962 176.600 0.084 0.000 1.049 246 K CA 1.102 57.414 56.287 0.042 0.000 0.931 246 K CB -0.288 32.224 32.500 0.021 0.000 0.714 246 K HN 0.040 nan 8.250 nan 0.000 0.440 247 Y N 1.214 121.466 120.300 -0.080 0.000 2.145 247 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 247 Y C 2.085 177.922 175.900 -0.106 0.000 1.145 247 Y CA 1.021 59.064 58.100 -0.096 0.000 1.148 247 Y CB -0.976 37.412 38.460 -0.119 0.000 0.981 247 Y HN 0.182 nan 8.280 nan 0.000 0.507 248 A N 0.785 123.546 122.820 -0.098 0.000 1.883 248 A HA -0.227 4.093 4.320 0.000 0.000 0.217 248 A C 2.440 179.993 177.584 -0.052 0.000 1.186 248 A CA 1.933 53.868 52.037 -0.170 0.000 0.624 248 A CB -0.725 18.157 19.000 -0.196 0.000 0.822 248 A HN 0.502 nan 8.150 nan 0.000 0.444 249 R N -0.612 119.885 120.500 -0.005 0.000 2.083 249 R HA -0.152 4.188 4.340 0.000 0.000 0.237 249 R C 2.528 178.851 176.300 0.039 0.000 1.137 249 R CA 1.299 57.410 56.100 0.020 0.000 0.951 249 R CB -0.588 29.730 30.300 0.030 0.000 0.851 249 R HN 0.539 nan 8.270 nan 0.000 0.434 250 A N 1.704 124.559 122.820 0.059 0.000 1.873 250 A HA -0.205 4.115 4.320 0.000 0.000 0.218 250 A C 2.120 179.747 177.584 0.072 0.000 1.193 250 A CA 1.597 53.678 52.037 0.074 0.000 0.629 250 A CB -0.571 18.487 19.000 0.098 0.000 0.826 250 A HN 0.147 nan 8.150 nan 0.000 0.447 251 I N -0.265 120.342 120.570 0.061 0.000 2.208 251 I HA -0.194 3.976 4.170 0.000 0.000 0.245 251 I C 2.532 178.647 176.117 -0.003 0.000 1.097 251 I CA 1.296 62.608 61.300 0.021 0.000 1.363 251 I CB -1.512 36.461 38.000 -0.045 0.000 1.051 251 I HN 0.150 nan 8.210 nan 0.000 0.413 252 V N 0.993 120.900 119.914 -0.011 0.000 2.261 252 V HA -0.230 3.890 4.120 0.000 0.000 0.246 252 V C 2.632 178.730 176.094 0.005 0.000 1.047 252 V CA 1.727 64.016 62.300 -0.018 0.000 1.015 252 V CB -0.574 31.241 31.823 -0.013 0.000 0.642 252 V HN 0.361 nan 8.190 nan 0.000 0.446 253 E N 0.223 120.456 120.200 0.056 0.000 2.118 253 E HA -0.196 4.154 4.350 0.000 0.000 0.195 253 E C 2.269 178.960 176.600 0.151 0.000 0.992 253 E CA 1.563 58.047 56.400 0.139 0.000 0.804 253 E CB -0.481 29.317 29.700 0.164 0.000 0.741 253 E HN 0.595 nan 8.360 nan 0.000 0.458 254 A N 0.656 123.538 122.820 0.102 0.000 1.968 254 A HA -0.083 4.238 4.320 0.000 0.000 0.217 254 A C 2.382 180.026 177.584 0.101 0.000 1.169 254 A CA 1.658 53.761 52.037 0.110 0.000 0.638 254 A CB -0.584 18.472 19.000 0.093 0.000 0.812 254 A HN 0.226 nan 8.150 nan 0.000 0.446 255 T N -0.170 114.404 114.554 0.033 0.000 2.821 255 T HA -0.094 4.256 4.350 0.000 0.000 0.267 255 T C 1.956 176.668 174.700 0.020 0.000 1.046 255 T CA 1.870 63.960 62.100 -0.017 0.000 1.139 255 T CB -0.443 68.363 68.868 -0.104 0.000 0.871 255 T HN 0.525 nan 8.240 nan 0.000 0.454 256 T N 1.137 115.652 114.554 -0.065 0.000 2.732 256 T HA -0.064 4.286 4.350 0.000 0.000 0.261 256 T C 0.906 175.457 174.700 -0.248 0.000 1.040 256 T CA 0.840 62.808 62.100 -0.220 0.000 1.145 256 T CB -0.223 68.354 68.868 -0.486 0.000 0.866 256 T HN 0.458 nan 8.240 nan 0.000 0.427 257 H N 1.386 120.482 119.070 0.042 0.000 2.557 257 H HA 0.183 4.739 4.556 0.000 0.000 0.236 257 H C 0.456 175.732 175.328 -0.088 0.000 1.676 257 H CA -0.421 55.588 56.048 -0.066 0.000 1.197 257 H CB -0.768 28.954 29.762 -0.066 0.000 1.604 257 H HN 0.646 nan 8.280 nan 0.000 0.509 258 Y N -0.660 119.626 120.300 -0.023 0.000 2.578 258 Y HA 0.154 4.704 4.550 0.000 0.000 0.297 258 Y C 0.985 176.838 175.900 -0.078 0.000 1.176 258 Y CA 0.110 58.200 58.100 -0.016 0.000 1.315 258 Y CB 0.166 38.630 38.460 0.005 0.000 1.031 258 Y HN 0.111 nan 8.280 nan 0.000 0.524 259 E N 0.021 119.924 120.200 -0.495 0.000 2.538 259 E HA -0.008 4.342 4.350 0.000 0.000 0.207 259 E C -0.214 175.794 176.600 -0.988 0.000 1.002 259 E CA -0.083 55.882 56.400 -0.725 0.000 0.952 259 E CB 0.266 29.668 29.700 -0.497 0.000 1.031 259 E HN 0.213 nan 8.360 nan 0.000 0.476 260 D N -0.042 120.014 120.400 -0.574 0.000 2.563 260 D HA 0.002 4.642 4.640 0.000 0.000 0.222 260 D C 0.213 176.341 176.300 -0.286 0.000 1.145 260 D CA -0.220 53.547 54.000 -0.388 0.000 1.001 260 D CB -0.055 40.638 40.800 -0.179 0.000 1.049 260 D HN 0.096 nan 8.370 nan 0.000 0.515 261 Y N 0.838 121.136 120.300 -0.003 0.000 2.274 261 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 261 Y C 2.260 178.165 175.900 0.008 0.000 1.145 261 Y CA 0.713 58.815 58.100 0.003 0.000 1.203 261 Y CB -0.344 38.111 38.460 -0.009 0.000 0.984 261 Y HN 0.326 nan 8.280 nan 0.000 0.533 262 E N 0.179 120.441 120.200 0.103 0.000 2.072 262 E HA -0.160 4.190 4.350 0.000 0.000 0.191 262 E C 2.046 178.679 176.600 0.056 0.000 0.985 262 E CA 0.791 57.228 56.400 0.062 0.000 0.801 262 E CB -0.356 29.352 29.700 0.013 0.000 0.750 262 E HN 0.339 nan 8.360 nan 0.000 0.452 263 L N 0.279 121.517 121.223 0.025 0.000 2.056 263 L HA -0.029 4.311 4.340 0.000 0.000 0.207 263 L C 1.938 178.873 176.870 0.109 0.000 1.078 263 L CA 1.514 56.387 54.840 0.054 0.000 0.749 263 L CB -0.307 41.747 42.059 -0.009 0.000 0.901 263 L HN 0.223 nan 8.230 nan 0.000 0.433 264 I N -0.232 120.397 120.570 0.098 0.000 2.286 264 I HA -0.287 3.883 4.170 0.000 0.000 0.248 264 I C 2.598 178.774 176.117 0.098 0.000 1.115 264 I CA 1.116 62.483 61.300 0.112 0.000 1.392 264 I CB -0.669 37.424 38.000 0.154 0.000 1.065 264 I HN 0.368 nan 8.210 nan 0.000 0.418 265 A N 0.057 122.943 122.820 0.109 0.000 1.883 265 A HA -0.296 4.024 4.320 0.000 0.000 0.217 265 A C 2.361 179.998 177.584 0.087 0.000 1.186 265 A CA 1.897 53.984 52.037 0.085 0.000 0.624 265 A CB -1.107 17.944 19.000 0.085 0.000 0.822 265 A HN 0.549 nan 8.150 nan 0.000 0.444 266 H N -0.063 119.015 119.070 0.013 0.000 2.321 266 H HA -0.055 4.501 4.556 0.000 0.000 0.300 266 H C 1.916 177.245 175.328 0.002 0.000 1.087 266 H CA 1.775 57.824 56.048 0.002 0.000 1.319 266 H CB -0.176 29.584 29.762 -0.004 0.000 1.379 266 H HN 0.410 nan 8.280 nan 0.000 0.501 267 L N 0.460 121.647 121.223 -0.059 0.000 2.187 267 L HA -0.155 4.185 4.340 0.000 0.000 0.213 267 L C 2.600 179.412 176.870 -0.098 0.000 1.100 267 L CA 1.083 55.862 54.840 -0.101 0.000 0.765 267 L CB -0.233 41.834 42.059 0.014 0.000 0.904 267 L HN 0.221 nan 8.230 nan 0.000 0.437 268 S N -1.278 114.385 115.700 -0.061 0.000 2.461 268 S HA -0.006 4.464 4.470 0.000 0.000 0.228 268 S C 0.761 175.305 174.600 -0.093 0.000 1.005 268 S CA 0.497 58.660 58.200 -0.062 0.000 0.942 268 S CB -0.045 63.141 63.200 -0.024 0.000 0.776 268 S HN 0.329 nan 8.310 nan 0.000 0.514 269 K N 1.168 121.502 120.400 -0.110 0.000 2.350 269 K HA 0.342 4.663 4.320 0.000 0.000 0.279 269 K C 0.884 177.405 176.600 -0.132 0.000 1.027 269 K CA 0.474 56.698 56.287 -0.105 0.000 0.969 269 K CB 0.370 32.815 32.500 -0.091 0.000 0.954 269 K HN 0.259 nan 8.250 nan 0.000 0.474 270 G N 2.998 111.735 108.800 -0.105 0.000 2.246 270 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 270 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 270 G C 0.160 174.981 174.900 -0.131 0.000 1.055 270 G CA 0.228 45.266 45.100 -0.103 0.000 0.851 270 G HN 0.685 nan 8.290 nan 0.000 0.500 271 L N 0.000 121.125 121.223 -0.163 0.000 2.949 271 L HA 0.000 4.340 4.340 0.000 0.000 0.249 271 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 271 L CB 0.000 41.908 42.059 -0.252 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502