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 2a92_1_A DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LIH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.698 174.700 -0.004 0.000 1.109 18 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 18 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 19 P HA 0.521 nan 4.420 nan 0.000 0.286 19 P C -0.333 176.973 177.300 0.010 0.000 1.269 19 P CA -0.627 62.477 63.100 0.007 0.000 0.787 19 P CB 1.104 32.809 31.700 0.010 0.000 0.920 20 K N 4.005 124.412 120.400 0.012 0.000 2.502 20 K HA -0.045 4.282 4.320 0.011 0.000 0.268 20 K C -2.034 174.580 176.600 0.023 0.000 1.025 20 K CA -0.221 56.076 56.287 0.016 0.000 1.139 20 K CB -0.807 31.704 32.500 0.018 0.000 0.810 20 K HN 0.363 nan 8.250 nan 0.000 0.483 21 P HA -0.004 nan 4.420 nan 0.000 0.267 21 P C -1.217 176.112 177.300 0.049 0.000 1.200 21 P CA 0.006 63.133 63.100 0.045 0.000 0.772 21 P CB 0.545 32.277 31.700 0.053 0.000 0.855 22 K N 2.971 123.406 120.400 0.059 0.000 2.265 22 K HA 0.457 4.784 4.320 0.011 0.000 0.267 22 K C -0.980 175.660 176.600 0.066 0.000 0.994 22 K CA -0.481 55.838 56.287 0.053 0.000 0.860 22 K CB 0.285 32.812 32.500 0.045 0.000 1.099 22 K HN 0.369 nan 8.250 nan 0.000 0.448 23 I N 4.867 125.472 120.570 0.059 0.000 2.355 23 I HA 0.215 4.392 4.170 0.011 0.000 0.288 23 I C -0.724 175.421 176.117 0.048 0.000 0.999 23 I CA -1.117 60.221 61.300 0.063 0.000 1.163 23 I CB 1.869 39.908 38.000 0.065 0.000 1.316 23 I HN 0.242 nan 8.210 nan 0.000 0.454 24 V N 7.484 127.424 119.914 0.044 0.000 2.370 24 V HA 0.333 4.459 4.120 0.011 0.000 0.279 24 V C 0.162 176.282 176.094 0.042 0.000 1.029 24 V CA -0.570 61.752 62.300 0.036 0.000 0.870 24 V CB 1.407 33.239 31.823 0.014 0.000 0.984 24 V HN 0.477 nan 8.190 nan 0.000 0.451 25 L N 5.767 127.023 121.223 0.055 0.000 2.282 25 L HA 0.390 4.736 4.340 0.011 0.000 0.287 25 L C -0.189 176.746 176.870 0.109 0.000 1.075 25 L CA -0.477 54.399 54.840 0.060 0.000 0.839 25 L CB 1.046 43.131 42.059 0.043 0.000 1.219 25 L HN 0.365 nan 8.230 nan 0.000 0.434 26 V N 3.443 123.422 119.914 0.108 0.000 2.338 26 V HA 0.562 4.688 4.120 0.011 0.000 0.255 26 V C 0.786 176.981 176.094 0.168 0.000 1.082 26 V CA -0.116 62.303 62.300 0.198 0.000 0.951 26 V CB 0.161 32.061 31.823 0.128 0.000 1.102 26 V HN 1.009 nan 8.190 nan 0.000 0.489 27 G N 3.709 112.602 108.800 0.154 0.000 3.438 27 G HA2 -0.071 3.895 3.960 0.011 0.000 0.684 27 G HA3 -0.071 3.895 3.960 0.011 0.000 0.684 27 G C -0.222 174.668 174.900 -0.017 0.000 1.192 27 G CA -0.371 44.743 45.100 0.023 0.000 1.013 27 G HN 0.601 nan 8.290 nan 0.000 0.530 28 S N 1.440 117.094 115.700 -0.076 0.000 2.592 28 S HA 0.571 5.048 4.470 0.011 0.000 0.243 28 S C 1.326 175.866 174.600 -0.100 0.000 1.160 28 S CA 0.255 58.407 58.200 -0.080 0.000 1.145 28 S CB 0.719 63.858 63.200 -0.101 0.000 0.909 28 S HN 1.336 nan 8.310 nan 0.000 0.487 29 G N 1.577 110.319 108.800 -0.096 0.000 2.928 29 G HA2 0.274 4.240 3.960 0.011 0.000 0.163 29 G HA3 0.274 4.240 3.960 0.011 0.000 0.163 29 G C 1.104 175.915 174.900 -0.148 0.000 1.573 29 G CA -0.212 44.814 45.100 -0.123 0.000 1.084 29 G HN 0.211 nan 8.290 nan 0.000 0.569 30 M N -0.298 119.177 119.600 -0.208 0.000 2.067 30 M HA 0.067 4.554 4.480 0.011 0.000 0.260 30 M C 2.622 178.831 176.300 -0.152 0.000 1.069 30 M CA 1.152 56.231 55.300 -0.368 0.000 1.117 30 M CB -1.332 30.883 32.600 -0.643 0.000 1.334 30 M HN 0.369 nan 8.290 nan 0.000 0.407 31 I N -0.332 120.224 120.570 -0.023 0.000 2.202 31 I HA -0.174 4.003 4.170 0.011 0.000 0.242 31 I C 2.578 178.709 176.117 0.023 0.000 1.091 31 I CA 1.286 62.623 61.300 0.061 0.000 1.368 31 I CB -1.078 36.956 38.000 0.057 0.000 1.058 31 I HN 0.336 nan 8.210 nan 0.000 0.410 32 G N 0.799 109.593 108.800 -0.010 0.000 2.476 32 G HA2 -0.172 3.795 3.960 0.011 0.000 0.218 32 G HA3 -0.172 3.795 3.960 0.011 0.000 0.218 32 G C 1.076 175.968 174.900 -0.014 0.000 1.164 32 G CA 0.827 45.920 45.100 -0.012 0.000 0.768 32 G HN 0.498 nan 8.290 nan 0.000 0.560 36 M N 0.937 120.558 119.600 0.034 0.000 2.080 36 M HA -0.167 4.320 4.480 0.011 0.000 0.260 36 M C 2.331 178.645 176.300 0.023 0.000 1.068 36 M CA 2.655 57.972 55.300 0.029 0.000 1.109 36 M CB -0.395 32.221 32.600 0.028 0.000 1.342 36 M HN 0.529 nan 8.290 nan 0.000 0.405 37 A N -0.217 122.612 122.820 0.015 0.000 1.908 37 A HA -0.176 4.151 4.320 0.011 0.000 0.218 37 A C 2.154 179.744 177.584 0.009 0.000 1.181 37 A CA 2.358 54.400 52.037 0.009 0.000 0.627 37 A CB -1.204 17.793 19.000 -0.005 0.000 0.818 37 A HN 0.491 nan 8.150 nan 0.000 0.445 38 T N 0.437 114.997 114.554 0.011 0.000 2.708 38 T HA -0.103 4.253 4.350 0.011 0.000 0.266 38 T C 1.816 176.527 174.700 0.019 0.000 1.037 38 T CA 1.541 63.649 62.100 0.014 0.000 1.146 38 T CB -0.382 68.498 68.868 0.018 0.000 0.865 38 T HN 0.376 nan 8.240 nan 0.000 0.435 39 L N 0.092 121.328 121.223 0.022 0.000 2.093 39 L HA -0.007 4.340 4.340 0.011 0.000 0.208 39 L C 2.455 179.340 176.870 0.026 0.000 1.085 39 L CA 1.019 55.873 54.840 0.024 0.000 0.755 39 L CB -0.560 41.514 42.059 0.024 0.000 0.904 39 L HN 0.269 nan 8.230 nan 0.000 0.435 40 I N -0.809 119.777 120.570 0.027 0.000 2.163 40 I HA -0.288 3.889 4.170 0.011 0.000 0.243 40 I C 2.453 178.587 176.117 0.028 0.000 1.085 40 I CA 1.156 62.474 61.300 0.030 0.000 1.347 40 I CB -0.270 37.749 38.000 0.032 0.000 1.044 40 I HN 0.005 nan 8.210 nan 0.000 0.408 41 V N 0.304 120.233 119.914 0.024 0.000 2.287 41 V HA -0.292 3.835 4.120 0.011 0.000 0.248 41 V C 2.518 178.631 176.094 0.033 0.000 1.053 41 V CA 1.668 63.984 62.300 0.026 0.000 1.027 41 V CB -0.751 31.084 31.823 0.019 0.000 0.646 41 V HN 0.455 nan 8.190 nan 0.000 0.447 42 Q N 0.343 120.161 119.800 0.030 0.000 2.112 42 Q HA -0.231 4.115 4.340 0.011 0.000 0.206 42 Q C 2.057 178.076 176.000 0.033 0.000 0.987 42 Q CA 1.619 57.442 55.803 0.033 0.000 0.858 42 Q CB -0.329 28.425 28.738 0.027 0.000 0.905 42 Q HN 0.624 nan 8.270 nan 0.000 0.420 43 K N 0.461 120.879 120.400 0.029 0.000 2.404 43 K HA 0.026 4.353 4.320 0.011 0.000 0.194 43 K C 0.206 176.820 176.600 0.025 0.000 1.023 43 K CA -0.073 56.229 56.287 0.025 0.000 1.094 43 K CB 0.168 32.682 32.500 0.024 0.000 0.841 43 K HN 0.070 nan 8.250 nan 0.000 0.523 44 N N 1.205 119.923 118.700 0.030 0.000 2.727 44 N HA -0.200 4.547 4.740 0.011 0.000 0.249 44 N C 0.098 175.622 175.510 0.024 0.000 1.048 44 N CA 0.330 53.398 53.050 0.030 0.000 0.714 44 N CB -1.267 37.236 38.487 0.028 0.000 0.959 44 N HN 0.263 nan 8.380 nan 0.000 0.544 45 L N -1.945 119.295 121.223 0.028 0.000 2.270 45 L HA 0.262 4.608 4.340 0.011 0.000 0.210 45 L C 1.519 178.409 176.870 0.033 0.000 1.104 45 L CA 0.911 55.769 54.840 0.030 0.000 0.804 45 L CB -0.157 41.925 42.059 0.038 0.000 0.937 45 L HN 0.483 nan 8.230 nan 0.000 0.450 46 G N -1.636 107.184 108.800 0.034 0.000 2.338 46 G HA2 0.120 4.087 3.960 0.011 0.000 0.295 46 G HA3 0.120 4.087 3.960 0.011 0.000 0.295 46 G C -1.733 173.187 174.900 0.032 0.000 1.461 46 G CA -0.833 44.288 45.100 0.035 0.000 0.817 46 G HN -0.221 nan 8.290 nan 0.000 0.556 50 V N 5.264 125.194 119.914 0.027 0.000 2.384 50 V HA 0.508 4.634 4.120 0.011 0.000 0.287 50 V C 0.078 176.198 176.094 0.043 0.000 1.020 50 V CA -0.379 61.940 62.300 0.032 0.000 0.850 50 V CB 1.715 33.562 31.823 0.039 0.000 0.987 50 V HN 0.852 nan 8.190 nan 0.000 0.436 51 M N 6.221 125.837 119.600 0.027 0.000 2.069 51 M HA 0.420 4.907 4.480 0.011 0.000 0.349 51 M C -0.813 175.507 176.300 0.035 0.000 1.194 51 M CA -0.088 55.224 55.300 0.019 0.000 1.081 51 M CB 0.680 33.266 32.600 -0.023 0.000 1.500 51 M HN 0.623 nan 8.290 nan 0.000 0.438 52 F N 3.516 123.412 119.950 -0.089 0.000 2.421 52 F HA 0.558 5.092 4.527 0.012 0.000 0.337 52 F C -0.468 175.245 175.800 -0.145 0.000 1.105 52 F CA -0.100 57.818 58.000 -0.137 0.000 1.049 52 F CB 0.800 39.698 39.000 -0.170 0.000 1.139 52 F HN 0.506 nan 8.300 nan 0.000 0.479 53 D N 3.260 122.978 120.400 -1.137 0.000 2.583 53 D HA 0.205 4.852 4.640 0.011 0.000 0.248 53 D C 0.463 176.085 176.300 -1.130 0.000 1.209 53 D CA -0.295 53.153 54.000 -0.920 0.000 0.848 53 D CB 2.497 43.039 40.800 -0.430 0.000 1.431 53 D HN 0.457 nan 8.370 nan 0.000 0.436 54 V N -0.473 119.045 119.914 -0.659 0.000 2.871 54 V HA 0.101 4.227 4.120 0.011 0.000 0.256 54 V C 0.934 176.852 176.094 -0.293 0.000 1.082 54 V CA 0.420 62.474 62.300 -0.409 0.000 1.105 54 V CB -0.375 31.328 31.823 -0.200 0.000 0.713 54 V HN 0.275 nan 8.190 nan 0.000 0.473 55 V N 3.202 122.949 119.914 -0.279 0.000 2.479 55 V HA 0.192 4.318 4.120 0.011 0.000 0.281 55 V C 0.707 176.683 176.094 -0.197 0.000 1.031 55 V CA -0.423 61.757 62.300 -0.200 0.000 1.038 55 V CB 0.325 32.045 31.823 -0.171 0.000 0.981 55 V HN 0.409 nan 8.190 nan 0.000 0.478 56 K N 4.736 125.048 120.400 -0.147 0.000 2.355 56 K HA 0.176 4.502 4.320 0.011 0.000 0.270 56 K C 0.964 177.497 176.600 -0.112 0.000 1.003 56 K CA 0.073 56.284 56.287 -0.126 0.000 0.957 56 K CB 0.228 32.674 32.500 -0.089 0.000 0.939 56 K HN 0.794 nan 8.250 nan 0.000 0.482 57 N N -0.015 118.623 118.700 -0.105 0.000 2.292 57 N HA -0.287 4.460 4.740 0.011 0.000 0.219 57 N C 1.197 176.652 175.510 -0.091 0.000 1.011 57 N CA 1.877 54.877 53.050 -0.084 0.000 2.776 57 N CB -0.982 37.465 38.487 -0.066 0.000 0.819 57 N HN 0.615 nan 8.380 nan 0.000 0.457 58 M N 1.620 121.157 119.600 -0.105 0.000 2.073 58 M HA -0.094 4.393 4.480 0.011 0.000 0.258 58 M C -1.006 175.228 176.300 -0.110 0.000 1.070 58 M CA 2.637 57.873 55.300 -0.106 0.000 1.103 58 M CB -1.674 30.856 32.600 -0.117 0.000 1.321 58 M HN 0.150 nan 8.290 nan 0.000 0.405 59 P HA -0.122 nan 4.420 nan 0.000 0.219 59 P C 1.114 178.358 177.300 -0.093 0.000 1.150 59 P CA 1.438 64.465 63.100 -0.122 0.000 0.814 59 P CB -0.317 31.284 31.700 -0.164 0.000 0.787 60 Q N 0.110 119.856 119.800 -0.089 0.000 2.096 60 Q HA -0.070 4.277 4.340 0.011 0.000 0.204 60 Q C 2.536 178.496 176.000 -0.066 0.000 0.982 60 Q CA 2.152 57.914 55.803 -0.069 0.000 0.850 60 Q CB -1.506 27.196 28.738 -0.060 0.000 0.901 60 Q HN 0.306 nan 8.270 nan 0.000 0.422 61 G N 0.585 109.346 108.800 -0.065 0.000 2.402 61 G HA2 -0.230 3.736 3.960 0.011 0.000 0.216 61 G HA3 -0.230 3.736 3.960 0.011 0.000 0.216 61 G C 1.206 176.067 174.900 -0.065 0.000 1.162 61 G CA 0.540 45.606 45.100 -0.057 0.000 0.777 61 G HN 0.205 nan 8.290 nan 0.000 0.539 62 K N 0.581 120.939 120.400 -0.071 0.000 2.032 62 K HA -0.033 4.294 4.320 0.011 0.000 0.209 62 K C 2.948 179.499 176.600 -0.081 0.000 1.048 62 K CA 1.113 57.357 56.287 -0.071 0.000 0.927 62 K CB -0.250 32.207 32.500 -0.072 0.000 0.712 62 K HN 0.265 nan 8.250 nan 0.000 0.441 63 A N 1.477 124.248 122.820 -0.082 0.000 1.902 63 A HA -0.169 4.158 4.320 0.011 0.000 0.217 63 A C 2.097 179.598 177.584 -0.138 0.000 1.181 63 A CA 1.157 53.141 52.037 -0.088 0.000 0.623 63 A CB -0.567 18.393 19.000 -0.067 0.000 0.818 63 A HN 0.218 nan 8.150 nan 0.000 0.443 64 L N 0.567 121.702 121.223 -0.147 0.000 1.989 64 L HA -0.203 4.143 4.340 0.011 0.000 0.211 64 L C 2.072 178.659 176.870 -0.470 0.000 1.071 64 L CA 2.884 57.581 54.840 -0.239 0.000 0.749 64 L CB -0.852 41.140 42.059 -0.112 0.000 0.890 64 L HN 0.524 nan 8.230 nan 0.000 0.431 65 D N -1.578 118.677 120.400 -0.242 0.000 2.104 65 D HA -0.198 4.449 4.640 0.011 0.000 0.194 65 D C 1.885 178.074 176.300 -0.186 0.000 0.994 65 D CA 2.000 55.904 54.000 -0.159 0.000 0.830 65 D CB -0.157 40.616 40.800 -0.045 0.000 0.959 65 D HN 0.415 nan 8.370 nan 0.000 0.452 66 T N -0.776 113.689 114.554 -0.148 0.000 2.867 66 T HA -0.149 4.208 4.350 0.011 0.000 0.268 66 T C 2.043 176.674 174.700 -0.115 0.000 1.057 66 T CA 1.699 63.743 62.100 -0.094 0.000 1.136 66 T CB -0.526 68.304 68.868 -0.064 0.000 0.874 66 T HN 0.329 nan 8.240 nan 0.000 0.466 67 S N 1.623 117.199 115.700 -0.206 0.000 2.399 67 S HA -0.211 4.266 4.470 0.011 0.000 0.231 67 S C 1.683 176.230 174.600 -0.088 0.000 1.022 67 S CA 1.262 59.367 58.200 -0.158 0.000 0.983 67 S CB -0.815 62.277 63.200 -0.180 0.000 0.803 67 S HN 0.738 nan 8.310 nan 0.000 0.480 68 H N 1.722 120.789 119.070 -0.005 0.000 2.491 68 H HA 0.041 4.604 4.556 0.011 0.000 0.290 68 H C 2.581 177.904 175.328 -0.009 0.000 1.050 68 H CA 1.027 57.069 56.048 -0.009 0.000 1.309 68 H CB -0.135 29.620 29.762 -0.012 0.000 1.392 68 H HN 0.699 nan 8.280 nan 0.000 0.554 69 S N 0.519 116.265 115.700 0.076 0.000 2.481 69 S HA -0.142 4.335 4.470 0.011 0.000 0.231 69 S C 1.784 176.406 174.600 0.038 0.000 0.996 69 S CA 0.509 58.738 58.200 0.048 0.000 0.942 69 S CB -0.118 63.100 63.200 0.029 0.000 0.768 69 S HN 0.393 nan 8.310 nan 0.000 0.520 70 N N 1.870 120.592 118.700 0.037 0.000 2.091 70 N HA -0.123 4.624 4.740 0.011 0.000 0.193 70 N C 1.704 177.230 175.510 0.026 0.000 1.021 70 N CA 1.744 54.818 53.050 0.040 0.000 0.862 70 N CB -0.676 37.836 38.487 0.040 0.000 1.018 70 N HN 0.385 nan 8.380 nan 0.000 0.429 71 V N 1.555 121.474 119.914 0.009 0.000 2.237 71 V HA -0.196 3.930 4.120 0.011 0.000 0.245 71 V C 1.652 177.710 176.094 -0.061 0.000 1.046 71 V CA 1.381 63.652 62.300 -0.048 0.000 1.007 71 V CB -0.451 31.347 31.823 -0.041 0.000 0.638 71 V HN 0.222 nan 8.190 nan 0.000 0.445 72 M N -0.520 119.070 119.600 -0.017 0.000 2.858 72 M HA 0.007 4.493 4.480 0.011 0.000 0.208 72 M C 0.374 176.687 176.300 0.021 0.000 1.013 72 M CA 1.232 56.528 55.300 -0.006 0.000 1.074 72 M CB -1.300 31.306 32.600 0.010 0.000 1.704 72 M HN 0.435 nan 8.290 nan 0.000 0.520 73 Y N -1.656 118.652 120.300 0.013 0.000 3.148 73 Y HA 0.269 4.826 4.550 0.011 0.000 0.225 73 Y C -0.065 175.842 175.900 0.011 0.000 0.885 73 Y CA -0.625 57.482 58.100 0.011 0.000 1.140 73 Y CB 0.413 38.878 38.460 0.009 0.000 1.250 73 Y HN 0.031 nan 8.280 nan 0.000 0.671 74 S N 0.777 116.596 115.700 0.199 0.000 2.767 74 S HA 0.404 4.880 4.470 0.011 0.000 0.300 74 S C -0.635 174.032 174.600 0.111 0.000 1.123 74 S CA -0.702 57.576 58.200 0.129 0.000 0.992 74 S CB 1.350 64.598 63.200 0.080 0.000 1.138 74 S HN 0.400 nan 8.310 nan 0.000 0.550 75 N N 0.794 119.539 118.700 0.075 0.000 2.722 75 N HA 0.318 5.065 4.740 0.011 0.000 0.242 75 N C -1.964 173.571 175.510 0.041 0.000 1.398 75 N CA -0.181 52.904 53.050 0.059 0.000 0.755 75 N CB 0.196 38.720 38.487 0.062 0.000 1.268 75 N HN 0.459 nan 8.380 nan 0.000 0.522 76 C N 2.076 121.396 119.300 0.035 0.000 2.319 76 C HA 0.448 4.915 4.460 0.011 0.000 0.323 76 C C 0.370 175.371 174.990 0.018 0.000 1.277 76 C CA -1.071 57.963 59.018 0.026 0.000 1.517 76 C CB 0.447 28.202 27.740 0.025 0.000 2.206 76 C HN 0.377 nan 8.230 nan 0.000 0.486 77 K N 2.016 122.426 120.400 0.016 0.000 2.412 77 K HA 0.392 4.719 4.320 0.011 0.000 0.281 77 K C -0.641 175.959 176.600 0.001 0.000 1.027 77 K CA 0.121 56.413 56.287 0.008 0.000 0.989 77 K CB 0.510 33.017 32.500 0.010 0.000 0.935 77 K HN 0.489 nan 8.250 nan 0.000 0.475 78 V N 3.060 122.966 119.914 -0.013 0.000 2.443 78 V HA 0.289 4.415 4.120 0.011 0.000 0.293 78 V C -0.090 175.987 176.094 -0.030 0.000 1.021 78 V CA -0.842 61.445 62.300 -0.021 0.000 0.848 78 V CB 1.399 33.199 31.823 -0.038 0.000 0.998 78 V HN 0.976 nan 8.190 nan 0.000 0.424 79 T N 1.214 115.757 114.554 -0.019 0.000 2.906 79 T HA 0.850 5.207 4.350 0.011 0.000 0.295 79 T C -0.026 174.662 174.700 -0.020 0.000 1.075 79 T CA -0.500 61.588 62.100 -0.020 0.000 1.005 79 T CB 2.144 71.007 68.868 -0.008 0.000 1.136 79 T HN 0.886 nan 8.240 nan 0.000 0.498 80 G N -0.140 108.642 108.800 -0.029 0.000 2.400 80 G HA2 0.631 4.598 3.960 0.011 0.000 0.333 80 G HA3 0.631 4.598 3.960 0.011 0.000 0.333 80 G C -0.857 174.025 174.900 -0.031 0.000 1.143 80 G CA -0.609 44.467 45.100 -0.041 0.000 0.914 80 G HN 0.929 nan 8.290 nan 0.000 0.480 84 S N -0.209 115.617 115.700 0.210 0.000 2.473 84 S HA 0.435 4.912 4.470 0.011 0.000 0.307 84 S C 0.534 175.134 174.600 -0.000 0.000 1.094 84 S CA -0.325 57.959 58.200 0.139 0.000 1.070 84 S CB 0.803 64.035 63.200 0.053 0.000 1.019 84 S HN 0.179 nan 8.310 nan 0.000 0.480 85 Y N 2.407 122.585 120.300 -0.203 0.000 2.639 85 Y HA -0.058 4.498 4.550 0.010 0.000 0.297 85 Y C 1.680 177.346 175.900 -0.390 0.000 1.151 85 Y CA 0.520 58.264 58.100 -0.593 0.000 1.335 85 Y CB 0.079 37.975 38.460 -0.939 0.000 0.994 85 Y HN 0.624 nan 8.280 nan 0.000 0.548 86 D N 0.142 120.485 120.400 -0.095 0.000 2.182 86 D HA -0.194 4.453 4.640 0.011 0.000 0.201 86 D C 1.377 177.651 176.300 -0.043 0.000 0.986 86 D CA 1.380 55.349 54.000 -0.053 0.000 0.847 86 D CB -0.298 40.491 40.800 -0.020 0.000 0.942 86 D HN 0.397 nan 8.370 nan 0.000 0.467 87 D N 0.022 120.392 120.400 -0.050 0.000 2.378 87 D HA -0.059 4.587 4.640 0.011 0.000 0.222 87 D C 2.074 178.350 176.300 -0.040 0.000 0.980 87 D CA 0.068 54.050 54.000 -0.029 0.000 0.907 87 D CB 0.094 40.894 40.800 0.000 0.000 0.899 87 D HN 0.298 nan 8.370 nan 0.000 0.527 88 L N 0.469 121.651 121.223 -0.068 0.000 2.191 88 L HA -0.093 4.253 4.340 0.011 0.000 0.212 88 L C 1.436 178.303 176.870 -0.006 0.000 1.103 88 L CA 0.598 55.415 54.840 -0.039 0.000 0.769 88 L CB -0.267 41.772 42.059 -0.033 0.000 0.908 88 L HN -0.134 nan 8.230 nan 0.000 0.438 89 K N 0.595 120.992 120.400 -0.004 0.000 2.466 89 K HA 0.010 4.337 4.320 0.011 0.000 0.278 89 K C 1.021 177.630 176.600 0.016 0.000 1.048 89 K CA 0.865 57.158 56.287 0.009 0.000 1.088 89 K CB 0.088 32.593 32.500 0.008 0.000 0.884 89 K HN 0.299 nan 8.250 nan 0.000 0.478 90 G N 2.078 110.893 108.800 0.024 0.000 2.176 90 G HA2 -0.303 3.663 3.960 0.011 0.000 0.253 90 G HA3 -0.303 3.663 3.960 0.011 0.000 0.253 90 G C 0.134 175.058 174.900 0.041 0.000 0.979 90 G CA 0.072 45.191 45.100 0.031 0.000 0.641 90 G HN 0.936 nan 8.290 nan 0.000 0.530 91 A N 0.328 123.172 122.820 0.040 0.000 2.520 91 A HA 0.502 4.829 4.320 0.011 0.000 0.245 91 A C 1.194 178.825 177.584 0.078 0.000 1.072 91 A CA 0.948 53.016 52.037 0.051 0.000 0.761 91 A CB 0.260 19.282 19.000 0.038 0.000 1.004 91 A HN 0.274 nan 8.150 nan 0.000 0.499 92 D N 0.903 121.365 120.400 0.104 0.000 2.216 92 D HA 0.083 4.729 4.640 0.011 0.000 0.208 92 D C -0.012 176.406 176.300 0.197 0.000 0.960 92 D CA 1.317 55.416 54.000 0.165 0.000 0.861 92 D CB 0.348 41.254 40.800 0.177 0.000 0.985 92 D HN 0.280 nan 8.370 nan 0.000 0.493 93 V N 1.421 121.424 119.914 0.148 0.000 2.686 93 V HA 0.309 4.436 4.120 0.011 0.000 0.306 93 V C -0.338 175.794 176.094 0.064 0.000 1.065 93 V CA -0.783 61.592 62.300 0.125 0.000 0.894 93 V CB 2.851 34.780 31.823 0.177 0.000 1.004 93 V HN -0.257 nan 8.190 nan 0.000 0.424 94 V N 5.930 125.854 119.914 0.017 0.000 2.487 94 V HA 0.561 4.688 4.120 0.011 0.000 0.298 94 V C -0.472 175.606 176.094 -0.025 0.000 1.028 94 V CA -0.396 61.903 62.300 -0.001 0.000 0.860 94 V CB 1.870 33.685 31.823 -0.012 0.000 0.991 94 V HN 0.717 nan 8.190 nan 0.000 0.427 95 I N 4.999 125.568 120.570 -0.001 0.000 2.382 95 I HA 0.428 4.605 4.170 0.011 0.000 0.286 95 I C -0.526 175.595 176.117 0.006 0.000 1.002 95 I CA -0.695 60.600 61.300 -0.008 0.000 1.135 95 I CB 1.992 39.998 38.000 0.011 0.000 1.288 95 I HN 0.282 nan 8.210 nan 0.000 0.448 96 V N 5.327 125.237 119.914 -0.007 0.000 2.318 96 V HA 0.205 4.331 4.120 0.011 0.000 0.271 96 V C 0.934 177.036 176.094 0.013 0.000 1.030 96 V CA -0.211 62.099 62.300 0.017 0.000 0.844 96 V CB 0.993 32.824 31.823 0.013 0.000 1.015 96 V HN 0.919 nan 8.190 nan 0.000 0.460 97 T N 0.953 115.522 114.554 0.025 0.000 3.044 97 T HA 0.350 4.707 4.350 0.011 0.000 0.260 97 T C 0.806 175.517 174.700 0.020 0.000 1.019 97 T CA 0.420 62.529 62.100 0.016 0.000 0.921 97 T CB 0.415 69.289 68.868 0.009 0.000 1.053 97 T HN 0.713 nan 8.240 nan 0.000 0.533 98 A N 0.721 123.565 122.820 0.040 0.000 2.546 98 A HA 0.617 4.944 4.320 0.011 0.000 0.243 98 A C 0.851 178.453 177.584 0.030 0.000 1.063 98 A CA 0.430 52.488 52.037 0.035 0.000 0.757 98 A CB -0.631 18.428 19.000 0.099 0.000 0.991 98 A HN 1.067 nan 8.150 nan 0.000 0.503 99 G N 0.612 109.404 108.800 -0.014 0.000 2.451 99 G HA2 0.494 4.460 3.960 0.011 0.000 0.292 99 G HA3 0.494 4.460 3.960 0.011 0.000 0.292 99 G C -1.117 173.753 174.900 -0.049 0.000 1.427 99 G CA -0.869 44.248 45.100 0.029 0.000 0.792 99 G HN 0.469 nan 8.290 nan 0.000 0.498 100 F N 0.046 120.015 119.950 0.032 0.000 2.377 100 F HA 0.795 5.328 4.527 0.010 0.000 0.328 100 F C 0.986 176.806 175.800 0.033 0.000 1.094 100 F CA 0.310 58.328 58.000 0.029 0.000 1.093 100 F CB 2.468 41.490 39.000 0.036 0.000 1.214 100 F HN 0.583 nan 8.300 nan 0.000 0.518 101 T N 1.554 116.253 114.554 0.242 0.000 2.749 101 T HA 0.503 4.860 4.350 0.011 0.000 0.310 101 T C -1.741 173.033 174.700 0.123 0.000 1.496 101 T CA -0.732 61.464 62.100 0.159 0.000 1.006 101 T CB 1.238 70.152 68.868 0.076 0.000 1.457 101 T HN 0.741 nan 8.240 nan 0.000 0.497 102 K N 0.666 121.105 120.400 0.065 0.000 6.403 102 K HA -0.021 4.306 4.320 0.011 0.000 0.612 102 K C -1.049 175.611 176.600 0.099 0.000 2.544 102 K CA 0.858 57.160 56.287 0.025 0.000 1.989 102 K CB -1.172 31.337 32.500 0.014 0.000 2.658 102 K HN 0.799 nan 8.250 nan 0.000 0.189 106 E N 1.376 121.695 120.200 0.197 0.000 2.370 106 E HA 0.025 4.382 4.350 0.011 0.000 0.194 106 E C -0.317 176.314 176.600 0.052 0.000 1.057 106 E CA -0.853 55.582 56.400 0.057 0.000 1.011 106 E CB -0.462 29.247 29.700 0.016 0.000 1.132 106 E HN 0.310 nan 8.360 nan 0.000 0.450 107 W N 2.159 123.461 121.300 0.005 0.000 2.385 107 W HA 0.091 4.757 4.660 0.010 0.000 0.336 107 W C -0.021 176.500 176.519 0.003 0.000 1.351 107 W CA -0.664 56.684 57.345 0.006 0.000 1.295 107 W CB 0.076 29.543 29.460 0.011 0.000 1.239 107 W HN -0.111 nan 8.180 nan 0.000 0.565 108 N N 3.087 121.727 118.700 -0.101 0.000 2.347 108 N HA 0.306 5.053 4.740 0.011 0.000 0.253 108 N C 0.977 176.373 175.510 -0.190 0.000 1.274 108 N CA -0.302 52.624 53.050 -0.206 0.000 0.941 108 N CB 0.760 39.191 38.487 -0.094 0.000 1.200 108 N HN 0.600 nan 8.380 nan 0.000 0.514 109 R N 0.066 120.468 120.500 -0.163 0.000 1.841 109 R HA 0.219 4.565 4.340 0.011 0.000 0.157 109 R C 0.139 176.427 176.300 -0.020 0.000 1.339 109 R CA 0.724 56.757 56.100 -0.111 0.000 1.482 109 R CB -0.166 30.058 30.300 -0.126 0.000 0.808 109 R HN 0.755 nan 8.270 nan 0.000 0.551 110 D N -2.988 117.399 120.400 -0.022 0.000 2.933 110 D HA -0.143 4.503 4.640 0.011 0.000 0.231 110 D C -0.587 175.694 176.300 -0.031 0.000 1.041 110 D CA 1.788 55.765 54.000 -0.038 0.000 1.975 110 D CB -1.038 39.726 40.800 -0.060 0.000 1.303 110 D HN 0.317 nan 8.370 nan 0.000 0.595 111 D N -0.090 120.293 120.400 -0.029 0.000 2.895 111 D HA 0.292 4.938 4.640 0.011 0.000 0.350 111 D C 1.163 177.438 176.300 -0.041 0.000 1.389 111 D CA -0.379 53.600 54.000 -0.035 0.000 0.812 111 D CB 0.500 41.280 40.800 -0.033 0.000 1.164 111 D HN 0.066 nan 8.370 nan 0.000 0.455 112 L N -0.116 121.099 121.223 -0.013 0.000 2.490 112 L HA -0.338 4.009 4.340 0.011 0.000 0.232 112 L C 1.861 178.714 176.870 -0.028 0.000 1.147 112 L CA 1.992 56.834 54.840 0.002 0.000 0.825 112 L CB -1.299 40.800 42.059 0.068 0.000 0.992 112 L HN 0.350 nan 8.230 nan 0.000 0.425 113 L N -1.764 119.442 121.223 -0.028 0.000 2.362 113 L HA 0.030 4.376 4.340 0.011 0.000 0.204 113 L C -0.640 176.215 176.870 -0.025 0.000 1.060 113 L CA 0.473 55.304 54.840 -0.015 0.000 0.827 113 L CB -0.869 41.173 42.059 -0.029 0.000 1.027 113 L HN 0.252 nan 8.230 nan 0.000 0.474 114 P HA -0.144 nan 4.420 nan 0.000 0.220 114 P C 1.715 178.980 177.300 -0.058 0.000 1.148 114 P CA 1.334 64.409 63.100 -0.042 0.000 0.803 114 P CB 0.179 31.858 31.700 -0.035 0.000 0.782 115 L N -0.615 120.536 121.223 -0.120 0.000 2.072 115 L HA -0.059 4.288 4.340 0.011 0.000 0.205 115 L C 2.343 179.232 176.870 0.032 0.000 1.079 115 L CA 1.192 55.897 54.840 -0.225 0.000 0.752 115 L CB -0.943 40.693 42.059 -0.705 0.000 0.906 115 L HN -0.068 nan 8.230 nan 0.000 0.436 116 N N -0.020 118.736 118.700 0.093 0.000 2.270 116 N HA -0.179 4.567 4.740 0.011 0.000 0.181 116 N C 1.583 177.159 175.510 0.110 0.000 1.016 116 N CA 0.886 54.038 53.050 0.171 0.000 0.870 116 N CB -0.490 38.085 38.487 0.147 0.000 0.979 116 N HN 0.369 nan 8.380 nan 0.000 0.431 117 N N 1.458 120.195 118.700 0.062 0.000 2.104 117 N HA -0.152 4.594 4.740 0.011 0.000 0.190 117 N C 1.193 176.719 175.510 0.028 0.000 1.024 117 N CA 1.038 54.122 53.050 0.057 0.000 0.853 117 N CB 0.118 38.627 38.487 0.037 0.000 1.008 117 N HN 0.228 nan 8.380 nan 0.000 0.424 118 K N 0.409 120.824 120.400 0.025 0.000 2.147 118 K HA -0.059 4.268 4.320 0.011 0.000 0.205 118 K C 2.175 178.799 176.600 0.040 0.000 1.049 118 K CA 0.815 57.106 56.287 0.007 0.000 0.936 118 K CB -0.023 32.496 32.500 0.031 0.000 0.722 118 K HN 0.291 nan 8.250 nan 0.000 0.446 119 I N 0.944 121.585 120.570 0.119 0.000 2.179 119 I HA -0.296 3.881 4.170 0.011 0.000 0.242 119 I C 2.330 178.494 176.117 0.078 0.000 1.088 119 I CA 1.028 62.408 61.300 0.134 0.000 1.357 119 I CB -0.195 37.913 38.000 0.179 0.000 1.051 119 I HN 0.163 nan 8.210 nan 0.000 0.409 120 M N 0.004 119.646 119.600 0.071 0.000 2.159 120 M HA -0.152 4.335 4.480 0.011 0.000 0.263 120 M C 2.420 178.733 176.300 0.022 0.000 1.063 120 M CA 1.777 57.128 55.300 0.085 0.000 1.110 120 M CB -0.973 31.723 32.600 0.160 0.000 1.374 120 M HN 0.235 nan 8.290 nan 0.000 0.411 121 I N -0.093 120.378 120.570 -0.164 0.000 2.163 121 I HA -0.309 3.867 4.170 0.011 0.000 0.243 121 I C 2.540 178.505 176.117 -0.253 0.000 1.085 121 I CA 1.498 62.553 61.300 -0.408 0.000 1.347 121 I CB -0.453 37.267 38.000 -0.467 0.000 1.044 121 I HN 0.391 nan 8.210 nan 0.000 0.408 122 E N 1.389 121.477 120.200 -0.186 0.000 2.051 122 E HA -0.216 4.141 4.350 0.011 0.000 0.192 122 E C 2.310 178.698 176.600 -0.354 0.000 0.991 122 E CA 1.351 57.599 56.400 -0.253 0.000 0.799 122 E CB -0.006 29.628 29.700 -0.109 0.000 0.748 122 E HN 0.416 nan 8.360 nan 0.000 0.449 123 I N 0.537 121.004 120.570 -0.172 0.000 2.179 123 I HA -0.182 3.995 4.170 0.011 0.000 0.242 123 I C 2.554 178.605 176.117 -0.109 0.000 1.088 123 I CA 1.220 62.454 61.300 -0.111 0.000 1.357 123 I CB -0.568 37.468 38.000 0.060 0.000 1.051 123 I HN 0.252 nan 8.210 nan 0.000 0.409 124 G N 0.490 109.246 108.800 -0.073 0.000 2.440 124 G HA2 -0.218 3.748 3.960 0.011 0.000 0.218 124 G HA3 -0.218 3.748 3.960 0.011 0.000 0.218 124 G C 1.746 176.583 174.900 -0.104 0.000 1.154 124 G CA 0.886 45.961 45.100 -0.041 0.000 0.767 124 G HN 0.508 nan 8.290 nan 0.000 0.552 125 G N -0.184 108.490 108.800 -0.211 0.000 2.440 125 G HA2 -0.235 3.731 3.960 0.011 0.000 0.218 125 G HA3 -0.235 3.731 3.960 0.011 0.000 0.218 125 G C 1.655 176.381 174.900 -0.290 0.000 1.154 125 G CA 1.164 46.095 45.100 -0.282 0.000 0.767 125 G HN 0.516 nan 8.290 nan 0.000 0.552 126 H N 0.100 119.048 119.070 -0.202 0.000 2.436 126 H HA 0.139 4.701 4.556 0.010 0.000 0.294 126 H C 2.716 177.982 175.328 -0.105 0.000 1.048 126 H CA 0.644 56.583 56.048 -0.182 0.000 1.353 126 H CB -0.036 29.546 29.762 -0.300 0.000 1.414 126 H HN 0.338 nan 8.280 nan 0.000 0.536 127 I N 0.904 121.481 120.570 0.012 0.000 2.179 127 I HA -0.258 3.919 4.170 0.011 0.000 0.242 127 I C 2.699 178.816 176.117 -0.001 0.000 1.088 127 I CA 1.176 62.480 61.300 0.007 0.000 1.357 127 I CB -0.159 37.840 38.000 -0.002 0.000 1.051 127 I HN 0.106 nan 8.210 nan 0.000 0.409 128 K N 0.854 121.241 120.400 -0.023 0.000 2.063 128 K HA -0.227 4.100 4.320 0.011 0.000 0.208 128 K C 1.856 178.449 176.600 -0.013 0.000 1.048 128 K CA 1.762 58.034 56.287 -0.025 0.000 0.928 128 K CB -0.021 32.451 32.500 -0.047 0.000 0.713 128 K HN 0.285 nan 8.250 nan 0.000 0.442 129 N N 0.212 118.906 118.700 -0.010 0.000 2.250 129 N HA -0.043 4.703 4.740 0.011 0.000 0.181 129 N C 1.656 177.178 175.510 0.020 0.000 1.017 129 N CA 0.976 54.030 53.050 0.006 0.000 0.866 129 N CB 0.140 38.639 38.487 0.020 0.000 0.985 129 N HN 0.222 nan 8.380 nan 0.000 0.429 130 L N -0.684 120.555 121.223 0.027 0.000 2.577 130 L HA 0.295 4.642 4.340 0.011 0.000 0.225 130 L C 0.203 177.087 176.870 0.023 0.000 1.053 130 L CA -0.005 54.851 54.840 0.026 0.000 0.866 130 L CB 0.522 42.597 42.059 0.027 0.000 1.132 130 L HN 0.135 nan 8.230 nan 0.000 0.486 131 C N -2.580 116.734 119.300 0.024 0.000 2.782 131 C HA 0.359 4.826 4.460 0.011 0.000 0.328 131 C C 0.868 175.878 174.990 0.032 0.000 1.145 131 C CA -1.319 57.717 59.018 0.030 0.000 1.358 131 C CB 0.556 28.314 27.740 0.030 0.000 1.841 131 C HN 0.543 nan 8.230 nan 0.000 0.477 132 N N 0.822 119.557 118.700 0.059 0.000 1.946 132 N HA -0.230 4.517 4.740 0.011 0.000 0.231 132 N C 0.735 176.309 175.510 0.107 0.000 1.333 132 N CA 1.101 54.201 53.050 0.083 0.000 0.824 132 N CB -0.384 38.151 38.487 0.081 0.000 1.297 132 N HN 1.139 nan 8.380 nan 0.000 0.648 133 A N 0.215 123.086 122.820 0.086 0.000 2.425 133 A HA 0.331 4.658 4.320 0.011 0.000 0.242 133 A C 0.008 177.645 177.584 0.088 0.000 1.077 133 A CA -0.274 51.819 52.037 0.092 0.000 0.781 133 A CB 0.190 19.222 19.000 0.054 0.000 1.020 133 A HN 0.255 nan 8.150 nan 0.000 0.494 134 F N 2.819 122.675 119.950 -0.157 0.000 2.420 134 F HA 0.513 5.057 4.527 0.028 0.000 0.352 134 F C -0.338 175.341 175.800 -0.203 0.000 1.108 134 F CA -1.057 56.743 58.000 -0.333 0.000 1.162 134 F CB 0.584 38.988 39.000 -0.994 0.000 1.118 134 F HN 0.305 nan 8.300 nan 0.000 0.510 135 I N 8.003 128.176 120.570 -0.663 0.000 2.433 135 I HA 0.362 4.539 4.170 0.011 0.000 0.292 135 I C -0.398 175.376 176.117 -0.572 0.000 1.001 135 I CA -0.750 60.293 61.300 -0.429 0.000 1.119 135 I CB 1.459 39.326 38.000 -0.220 0.000 1.289 135 I HN 0.490 nan 8.210 nan 0.000 0.438 136 I N 5.970 126.333 120.570 -0.346 0.000 2.389 136 I HA 0.383 4.560 4.170 0.011 0.000 0.288 136 I C -0.304 175.730 176.117 -0.138 0.000 0.999 136 I CA -0.804 60.349 61.300 -0.246 0.000 1.129 136 I CB 2.136 40.051 38.000 -0.142 0.000 1.288 136 I HN 0.161 nan 8.210 nan 0.000 0.444 137 V N 7.277 127.116 119.914 -0.125 0.000 2.427 137 V HA 0.251 4.378 4.120 0.011 0.000 0.286 137 V C 0.591 176.639 176.094 -0.077 0.000 1.034 137 V CA -0.291 61.955 62.300 -0.089 0.000 0.893 137 V CB 1.780 33.540 31.823 -0.106 0.000 0.982 137 V HN 0.627 nan 8.190 nan 0.000 0.452 138 V N 2.004 121.885 119.914 -0.055 0.000 3.307 138 V HA 0.030 4.157 4.120 0.011 0.000 0.244 138 V C 1.107 177.181 176.094 -0.034 0.000 1.196 138 V CA 0.420 62.686 62.300 -0.056 0.000 1.132 138 V CB 0.328 32.129 31.823 -0.036 0.000 0.875 138 V HN 0.924 nan 8.190 nan 0.000 0.468 139 T N 3.157 117.705 114.554 -0.010 0.000 2.819 139 T HA -0.044 4.313 4.350 0.011 0.000 0.282 139 T C 0.262 174.975 174.700 0.022 0.000 1.013 139 T CA 0.589 62.699 62.100 0.017 0.000 1.159 139 T CB -0.263 68.622 68.868 0.029 0.000 1.007 139 T HN 0.257 nan 8.240 nan 0.000 0.514 140 N N 4.256 122.986 118.700 0.050 0.000 2.513 140 N HA 0.263 5.010 4.740 0.011 0.000 0.274 140 N C -2.248 173.296 175.510 0.058 0.000 1.189 140 N CA -1.662 51.428 53.050 0.067 0.000 0.975 140 N CB 0.766 39.316 38.487 0.105 0.000 1.157 140 N HN 0.378 nan 8.380 nan 0.000 0.465 141 P HA 0.029 nan 4.420 nan 0.000 0.276 141 P C 0.951 178.263 177.300 0.019 0.000 1.253 141 P CA -0.160 62.966 63.100 0.043 0.000 0.766 141 P CB 1.128 32.838 31.700 0.017 0.000 0.845 142 V N 3.729 123.664 119.914 0.035 0.000 2.343 142 V HA -0.200 3.927 4.120 0.011 0.000 0.247 142 V C 1.703 177.767 176.094 -0.050 0.000 1.051 142 V CA 2.040 64.329 62.300 -0.018 0.000 1.036 142 V CB -0.657 31.136 31.823 -0.050 0.000 0.654 142 V HN 0.483 nan 8.190 nan 0.000 0.451 143 D N -0.514 119.872 120.400 -0.023 0.000 2.219 143 D HA -0.116 4.531 4.640 0.011 0.000 0.205 143 D C 2.097 178.351 176.300 -0.077 0.000 0.970 143 D CA 1.535 55.519 54.000 -0.027 0.000 0.851 143 D CB 0.102 40.899 40.800 -0.005 0.000 0.943 143 D HN 0.463 nan 8.370 nan 0.000 0.488 144 V N 1.282 121.153 119.914 -0.071 0.000 2.346 144 V HA -0.173 3.954 4.120 0.011 0.000 0.244 144 V C 2.493 178.510 176.094 -0.129 0.000 1.037 144 V CA 0.980 63.228 62.300 -0.086 0.000 1.029 144 V CB -0.246 31.546 31.823 -0.053 0.000 0.663 144 V HN 0.143 nan 8.190 nan 0.000 0.454 145 M N -0.384 119.155 119.600 -0.101 0.000 2.175 145 M HA -0.091 4.395 4.480 0.011 0.000 0.264 145 M C 2.376 178.573 176.300 -0.173 0.000 1.063 145 M CA 1.386 56.630 55.300 -0.093 0.000 1.119 145 M CB -1.179 31.397 32.600 -0.041 0.000 1.377 145 M HN 0.334 nan 8.290 nan 0.000 0.415 146 V N 0.392 120.151 119.914 -0.258 0.000 2.343 146 V HA -0.301 3.826 4.120 0.011 0.000 0.247 146 V C 2.344 178.024 176.094 -0.690 0.000 1.051 146 V CA 2.281 64.337 62.300 -0.408 0.000 1.036 146 V CB -0.405 31.177 31.823 -0.403 0.000 0.654 146 V HN 0.585 nan 8.190 nan 0.000 0.451 147 Q N -1.300 118.000 119.800 -0.833 0.000 2.123 147 Q HA -0.156 4.191 4.340 0.011 0.000 0.199 147 Q C 2.182 178.016 176.000 -0.277 0.000 0.966 147 Q CA 1.491 56.844 55.803 -0.751 0.000 0.845 147 Q CB -0.049 28.433 28.738 -0.426 0.000 0.907 147 Q HN 0.528 nan 8.270 nan 0.000 0.439 148 L N 0.547 121.614 121.223 -0.260 0.000 2.012 148 L HA -0.203 4.144 4.340 0.011 0.000 0.210 148 L C 2.280 178.936 176.870 -0.358 0.000 1.073 148 L CA 1.408 56.068 54.840 -0.300 0.000 0.748 148 L CB -1.345 40.657 42.059 -0.095 0.000 0.891 148 L HN 0.353 nan 8.230 nan 0.000 0.431 149 L N -1.158 119.978 121.223 -0.146 0.000 2.017 149 L HA -0.236 4.111 4.340 0.011 0.000 0.208 149 L C 2.437 179.280 176.870 -0.045 0.000 1.073 149 L CA 1.488 56.296 54.840 -0.054 0.000 0.745 149 L CB -0.964 41.076 42.059 -0.033 0.000 0.894 149 L HN 0.250 nan 8.230 nan 0.000 0.432 150 F N 1.007 120.830 119.950 -0.212 0.000 2.063 150 F HA -0.331 4.205 4.527 0.014 0.000 0.298 150 F C 2.351 178.084 175.800 -0.112 0.000 1.105 150 F CA 2.467 60.397 58.000 -0.117 0.000 1.215 150 F CB -0.591 38.367 39.000 -0.070 0.000 0.972 150 F HN 0.295 nan 8.300 nan 0.000 0.483 151 E N -1.327 118.663 120.200 -0.352 0.000 2.077 151 E HA -0.227 4.130 4.350 0.011 0.000 0.193 151 E C 2.116 178.503 176.600 -0.355 0.000 0.989 151 E CA 1.429 57.544 56.400 -0.475 0.000 0.800 151 E CB -0.340 29.110 29.700 -0.417 0.000 0.746 151 E HN 0.572 nan 8.360 nan 0.000 0.452 152 H N -0.517 118.475 119.070 -0.130 0.000 2.436 152 H HA 0.029 4.592 4.556 0.012 0.000 0.294 152 H C 2.414 177.670 175.328 -0.121 0.000 1.048 152 H CA 1.480 57.459 56.048 -0.116 0.000 1.353 152 H CB -0.109 29.596 29.762 -0.095 0.000 1.414 152 H HN 0.164 nan 8.280 nan 0.000 0.536 153 S N -0.683 115.001 115.700 -0.026 0.000 2.458 153 S HA 0.119 4.595 4.470 0.011 0.000 0.223 153 S C 1.932 176.492 174.600 -0.067 0.000 1.019 153 S CA 0.717 58.894 58.200 -0.037 0.000 0.937 153 S CB 0.040 63.232 63.200 -0.014 0.000 0.788 153 S HN 0.554 nan 8.310 nan 0.000 0.511 154 G N 1.177 109.894 108.800 -0.139 0.000 2.162 154 G HA2 -0.276 3.690 3.960 0.011 0.000 0.260 154 G HA3 -0.276 3.690 3.960 0.011 0.000 0.260 154 G C 0.272 175.122 174.900 -0.083 0.000 0.976 154 G CA 0.376 45.385 45.100 -0.152 0.000 0.655 154 G HN 1.631 nan 8.290 nan 0.000 0.533 155 V N -1.720 118.186 119.914 -0.013 0.000 2.924 155 V HA 0.667 4.794 4.120 0.011 0.000 0.305 155 V C -1.075 175.133 176.094 0.191 0.000 1.073 155 V CA -1.752 60.599 62.300 0.086 0.000 1.098 155 V CB 0.609 32.492 31.823 0.100 0.000 1.000 155 V HN 0.104 nan 8.190 nan 0.000 0.484 156 P HA 0.167 nan 4.420 nan 0.000 0.269 156 P C 0.595 178.082 177.300 0.312 0.000 1.215 156 P CA -0.317 62.923 63.100 0.234 0.000 0.780 156 P CB 0.345 32.136 31.700 0.151 0.000 0.898 157 K N 2.302 122.877 120.400 0.292 0.000 2.209 157 K HA -0.182 4.145 4.320 0.011 0.000 0.204 157 K C 0.963 177.552 176.600 -0.018 0.000 1.048 157 K CA 1.636 57.936 56.287 0.021 0.000 0.940 157 K CB -0.621 31.824 32.500 -0.091 0.000 0.729 157 K HN 0.388 nan 8.250 nan 0.000 0.451 158 N N 0.825 119.565 118.700 0.066 0.000 2.461 158 N HA -0.068 4.678 4.740 0.011 0.000 0.188 158 N C 0.518 176.153 175.510 0.207 0.000 1.134 158 N CA 0.425 53.536 53.050 0.102 0.000 0.878 158 N CB 0.307 38.852 38.487 0.098 0.000 0.972 158 N HN 0.117 nan 8.380 nan 0.000 0.456 159 K N 0.421 120.931 120.400 0.182 0.000 2.387 159 K HA 0.337 4.663 4.320 0.011 0.000 0.203 159 K C -0.269 176.276 176.600 -0.091 0.000 1.030 159 K CA -0.196 56.223 56.287 0.220 0.000 1.099 159 K CB 1.101 33.715 32.500 0.189 0.000 0.863 159 K HN 0.284 nan 8.250 nan 0.000 0.529 160 I N 1.180 121.691 120.570 -0.099 0.000 2.607 160 I HA 0.402 4.578 4.170 0.011 0.000 0.290 160 I C -1.457 174.596 176.117 -0.107 0.000 1.129 160 I CA -1.080 60.096 61.300 -0.206 0.000 1.042 160 I CB 1.445 39.440 38.000 -0.008 0.000 1.242 160 I HN -0.033 nan 8.210 nan 0.000 0.421 161 I N 3.603 124.047 120.570 -0.210 0.000 3.191 161 I HA 0.892 5.069 4.170 0.011 0.000 0.313 161 I C -0.641 175.436 176.117 -0.067 0.000 1.193 161 I CA -0.923 60.348 61.300 -0.049 0.000 0.968 161 I CB 2.162 40.150 38.000 -0.020 0.000 1.262 161 I HN 0.552 nan 8.210 nan 0.000 0.456 162 G N 2.491 111.290 108.800 -0.001 0.000 2.452 162 G HA2 0.572 4.538 3.960 0.011 0.000 0.324 162 G HA3 0.572 4.538 3.960 0.011 0.000 0.324 162 G C -1.247 173.623 174.900 -0.048 0.000 1.214 162 G CA -0.767 44.308 45.100 -0.041 0.000 0.947 162 G HN 0.642 nan 8.290 nan 0.000 0.478 163 L N 2.672 123.844 121.223 -0.086 0.000 2.462 163 L HA 0.566 4.912 4.340 0.011 0.000 0.272 163 L C 0.936 177.690 176.870 -0.193 0.000 1.166 163 L CA 1.728 56.498 54.840 -0.115 0.000 0.880 163 L CB 0.876 42.855 42.059 -0.132 0.000 1.142 163 L HN 0.728 nan 8.230 nan 0.000 0.473 164 G N 2.546 111.257 108.800 -0.148 0.000 3.962 164 G HA2 0.075 4.041 3.960 0.011 0.000 0.147 164 G HA3 0.075 4.041 3.960 0.011 0.000 0.147 164 G C 0.870 175.758 174.900 -0.019 0.000 1.294 164 G CA 0.255 45.257 45.100 -0.165 0.000 1.011 164 G HN 0.855 nan 8.290 nan 0.000 0.432 165 G N 0.976 109.779 108.800 0.005 0.000 2.450 165 G HA2 -0.039 3.927 3.960 0.011 0.000 0.220 165 G HA3 -0.039 3.927 3.960 0.011 0.000 0.220 165 G C 1.722 176.627 174.900 0.009 0.000 1.130 165 G CA 1.917 47.026 45.100 0.015 0.000 0.760 165 G HN 0.495 nan 8.290 nan 0.000 0.557 166 V N 0.533 120.447 119.914 0.001 0.000 2.343 166 V HA -0.123 4.004 4.120 0.011 0.000 0.247 166 V C 2.631 178.723 176.094 -0.003 0.000 1.051 166 V CA 1.674 63.975 62.300 0.002 0.000 1.036 166 V CB -0.362 31.463 31.823 0.005 0.000 0.654 166 V HN 0.382 nan 8.190 nan 0.000 0.451 167 L N 0.173 121.391 121.223 -0.008 0.000 2.044 167 L HA -0.081 4.266 4.340 0.011 0.000 0.205 167 L C 2.110 178.994 176.870 0.023 0.000 1.075 167 L CA 1.999 56.837 54.840 -0.003 0.000 0.747 167 L CB -0.929 41.123 42.059 -0.012 0.000 0.903 167 L HN 0.262 nan 8.230 nan 0.000 0.435 168 D N -0.663 119.772 120.400 0.059 0.000 2.117 168 D HA -0.173 4.474 4.640 0.011 0.000 0.197 168 D C 2.124 178.435 176.300 0.017 0.000 0.987 168 D CA 2.019 56.055 54.000 0.060 0.000 0.829 168 D CB -0.265 40.584 40.800 0.082 0.000 0.961 168 D HN 0.582 nan 8.370 nan 0.000 0.460 169 T N -0.951 113.607 114.554 0.007 0.000 2.951 169 T HA -0.121 4.235 4.350 0.011 0.000 0.268 169 T C 2.104 176.801 174.700 -0.006 0.000 1.073 169 T CA 1.548 63.648 62.100 0.000 0.000 1.134 169 T CB -0.322 68.547 68.868 0.002 0.000 0.884 169 T HN 0.113 nan 8.240 nan 0.000 0.479 170 S N 1.985 117.676 115.700 -0.016 0.000 2.383 170 S HA -0.174 4.303 4.470 0.011 0.000 0.229 170 S C 2.204 176.757 174.600 -0.080 0.000 1.030 170 S CA 0.836 59.016 58.200 -0.034 0.000 1.002 170 S CB -0.466 62.706 63.200 -0.046 0.000 0.829 170 S HN 0.444 nan 8.310 nan 0.000 0.467 171 R N 0.873 121.303 120.500 -0.116 0.000 2.070 171 R HA 0.145 4.492 4.340 0.011 0.000 0.233 171 R C 2.373 178.518 176.300 -0.257 0.000 1.137 171 R CA 1.331 57.263 56.100 -0.279 0.000 0.945 171 R CB -1.188 29.057 30.300 -0.091 0.000 0.845 171 R HN 0.438 nan 8.270 nan 0.000 0.430 172 L N 1.277 122.494 121.223 -0.011 0.000 1.994 172 L HA -0.174 4.173 4.340 0.011 0.000 0.208 172 L C 1.577 178.487 176.870 0.067 0.000 1.071 172 L CA 1.924 56.827 54.840 0.103 0.000 0.745 172 L CB -0.475 41.635 42.059 0.084 0.000 0.892 172 L HN 0.053 nan 8.230 nan 0.000 0.431 173 K N -1.660 118.755 120.400 0.024 0.000 2.020 173 K HA -0.286 4.041 4.320 0.011 0.000 0.212 173 K C 2.168 178.761 176.600 -0.012 0.000 1.050 173 K CA 2.259 58.554 56.287 0.013 0.000 0.929 173 K CB -0.670 31.840 32.500 0.018 0.000 0.714 173 K HN 0.344 nan 8.250 nan 0.000 0.443 174 Y N 0.557 120.766 120.300 -0.153 0.000 2.114 174 Y HA -0.294 4.262 4.550 0.010 0.000 0.284 174 Y C 1.974 177.813 175.900 -0.101 0.000 1.143 174 Y CA 1.590 59.581 58.100 -0.181 0.000 1.135 174 Y CB -0.485 37.794 38.460 -0.301 0.000 0.980 174 Y HN 0.106 nan 8.280 nan 0.000 0.499 175 Y N -0.695 119.625 120.300 0.033 0.000 2.181 175 Y HA -0.269 4.289 4.550 0.012 0.000 0.288 175 Y C 2.507 178.346 175.900 -0.101 0.000 1.146 175 Y CA 1.206 59.286 58.100 -0.033 0.000 1.164 175 Y CB -0.396 38.102 38.460 0.064 0.000 0.982 175 Y HN 0.095 nan 8.280 nan 0.000 0.515 176 I N -0.160 120.455 120.570 0.074 0.000 2.226 176 I HA -0.325 3.852 4.170 0.011 0.000 0.245 176 I C 2.664 178.715 176.117 -0.110 0.000 1.100 176 I CA 1.605 62.898 61.300 -0.011 0.000 1.374 176 I CB -0.519 37.478 38.000 -0.005 0.000 1.057 176 I HN 0.261 nan 8.210 nan 0.000 0.413 177 S N 0.408 116.012 115.700 -0.160 0.000 2.400 177 S HA -0.238 4.239 4.470 0.011 0.000 0.232 177 S C 1.959 176.423 174.600 -0.227 0.000 1.025 177 S CA 1.005 59.083 58.200 -0.203 0.000 0.993 177 S CB -0.297 62.777 63.200 -0.211 0.000 0.808 177 S HN 0.391 nan 8.310 nan 0.000 0.478 178 Q N 1.190 120.814 119.800 -0.294 0.000 2.172 178 Q HA 0.141 4.488 4.340 0.011 0.000 0.200 178 Q C 2.100 178.034 176.000 -0.111 0.000 0.964 178 Q CA 1.468 57.134 55.803 -0.228 0.000 0.855 178 Q CB -0.488 28.093 28.738 -0.262 0.000 0.918 178 Q HN 0.680 nan 8.270 nan 0.000 0.444 179 K N 0.802 121.150 120.400 -0.087 0.000 2.062 179 K HA 0.010 4.337 4.320 0.011 0.000 0.205 179 K C 1.754 178.319 176.600 -0.057 0.000 1.051 179 K CA 0.878 57.133 56.287 -0.054 0.000 0.941 179 K CB -0.149 32.328 32.500 -0.039 0.000 0.719 179 K HN 0.143 nan 8.250 nan 0.000 0.440 180 L N 0.223 121.389 121.223 -0.094 0.000 2.558 180 L HA 0.097 4.443 4.340 0.011 0.000 0.225 180 L C 0.171 177.005 176.870 -0.060 0.000 1.128 180 L CA 0.090 54.872 54.840 -0.096 0.000 0.868 180 L CB -0.481 41.436 42.059 -0.237 0.000 1.006 180 L HN 0.355 nan 8.230 nan 0.000 0.454 181 N N 0.460 119.120 118.700 -0.068 0.000 2.746 181 N HA -0.152 4.595 4.740 0.011 0.000 0.250 181 N C -0.689 174.797 175.510 -0.040 0.000 1.055 181 N CA 0.818 53.841 53.050 -0.046 0.000 0.699 181 N CB -0.928 37.550 38.487 -0.015 0.000 0.919 181 N HN 0.259 nan 8.380 nan 0.000 0.548 182 V N -3.761 116.112 119.914 -0.068 0.000 3.126 182 V HA 0.636 4.762 4.120 0.011 0.000 0.314 182 V C 1.012 177.074 176.094 -0.052 0.000 1.138 182 V CA -1.166 61.103 62.300 -0.051 0.000 1.034 182 V CB 1.714 33.496 31.823 -0.068 0.000 1.075 182 V HN 0.302 nan 8.190 nan 0.000 0.442 183 C N 3.775 123.061 119.300 -0.024 0.000 2.596 183 C HA 0.307 4.774 4.460 0.011 0.000 0.414 183 C C -0.376 174.604 174.990 -0.017 0.000 1.396 183 C CA -0.090 58.923 59.018 -0.009 0.000 1.698 183 C CB 0.260 28.004 27.740 0.007 0.000 2.572 183 C HN 0.911 nan 8.230 nan 0.000 0.604 184 P HA -0.161 nan 4.420 nan 0.000 0.216 184 P C 1.667 178.980 177.300 0.022 0.000 1.157 184 P CA 1.611 64.724 63.100 0.021 0.000 0.880 184 P CB -0.108 31.689 31.700 0.161 0.000 0.791 185 R N -0.526 119.991 120.500 0.030 0.000 2.285 185 R HA -0.101 4.246 4.340 0.011 0.000 0.213 185 R C 0.841 177.149 176.300 0.014 0.000 1.068 185 R CA 0.946 57.060 56.100 0.023 0.000 1.004 185 R CB -0.429 29.886 30.300 0.024 0.000 0.873 185 R HN 0.141 nan 8.270 nan 0.000 0.467 186 D N -0.270 120.133 120.400 0.005 0.000 2.363 186 D HA -0.015 4.632 4.640 0.011 0.000 0.220 186 D C -0.021 176.273 176.300 -0.009 0.000 0.994 186 D CA 0.446 54.447 54.000 0.002 0.000 0.890 186 D CB 0.320 41.121 40.800 0.001 0.000 0.906 186 D HN -0.050 nan 8.370 nan 0.000 0.530 187 V N 1.265 121.167 119.914 -0.019 0.000 2.432 187 V HA 0.177 4.304 4.120 0.011 0.000 0.275 187 V C 0.281 176.382 176.094 0.012 0.000 1.043 187 V CA -0.604 61.683 62.300 -0.021 0.000 0.925 187 V CB 1.195 32.995 31.823 -0.038 0.000 0.985 187 V HN -0.050 nan 8.190 nan 0.000 0.466 188 N N 2.168 120.886 118.700 0.030 0.000 2.361 188 N HA 0.825 5.571 4.740 0.011 0.000 0.302 188 N C -0.778 174.772 175.510 0.067 0.000 1.074 188 N CA -0.277 52.802 53.050 0.048 0.000 0.850 188 N CB 1.752 40.274 38.487 0.058 0.000 1.228 188 N HN 0.906 nan 8.380 nan 0.000 0.491 189 A N 2.083 124.941 122.820 0.063 0.000 2.605 189 A HA 0.558 4.884 4.320 0.011 0.000 0.294 189 A C -1.887 175.718 177.584 0.036 0.000 1.062 189 A CA -0.535 51.544 52.037 0.070 0.000 0.682 189 A CB 0.974 20.010 19.000 0.059 0.000 1.278 189 A HN 0.543 nan 8.150 nan 0.000 0.410 190 L N 1.791 123.025 121.223 0.018 0.000 2.356 190 L HA 0.655 5.001 4.340 0.011 0.000 0.277 190 L C -0.976 175.856 176.870 -0.064 0.000 0.996 190 L CA -0.294 54.519 54.840 -0.046 0.000 0.822 190 L CB 1.771 43.739 42.059 -0.151 0.000 1.256 190 L HN 0.615 nan 8.230 nan 0.000 0.413 191 I N 4.276 124.810 120.570 -0.060 0.000 2.447 191 I HA 0.559 4.736 4.170 0.011 0.000 0.287 191 I C -0.264 175.817 176.117 -0.060 0.000 1.023 191 I CA -0.768 60.486 61.300 -0.076 0.000 1.083 191 I CB 2.083 40.040 38.000 -0.072 0.000 1.245 191 I HN 0.361 nan 8.210 nan 0.000 0.434 192 V N 2.093 121.963 119.914 -0.072 0.000 3.156 192 V HA 1.024 5.151 4.120 0.011 0.000 0.311 192 V C 0.501 176.462 176.094 -0.221 0.000 1.208 192 V CA 0.334 62.598 62.300 -0.059 0.000 1.063 192 V CB 1.116 32.966 31.823 0.045 0.000 1.098 192 V HN 0.969 nan 8.190 nan 0.000 0.452 193 G N 0.079 108.619 108.800 -0.434 0.000 5.005 193 G HA2 0.259 4.225 3.960 0.011 0.000 0.251 193 G HA3 0.259 4.225 3.960 0.011 0.000 0.251 193 G C 0.350 174.909 174.900 -0.568 0.000 1.536 193 G CA 0.447 44.879 45.100 -1.113 0.000 1.060 193 G HN 2.584 nan 8.290 nan 0.000 0.683 194 A N -0.932 121.689 122.820 -0.332 0.000 2.606 194 A HA 0.691 5.018 4.320 0.011 0.000 0.293 194 A C -0.709 176.835 177.584 -0.067 0.000 1.082 194 A CA 0.549 52.484 52.037 -0.170 0.000 0.685 194 A CB 1.164 20.057 19.000 -0.177 0.000 1.284 194 A HN 1.750 nan 8.150 nan 0.000 0.408 195 H N 0.146 119.158 119.070 -0.096 0.000 2.707 195 H HA 0.545 5.108 4.556 0.012 0.000 0.359 195 H C 0.796 176.087 175.328 -0.062 0.000 1.113 195 H CA 1.677 57.686 56.048 -0.066 0.000 1.422 195 H CB 0.816 30.553 29.762 -0.042 0.000 1.443 195 H HN 2.058 nan 8.280 nan 0.000 0.591 196 G N 3.327 111.795 108.800 -0.554 0.000 2.409 196 G HA2 -0.250 3.717 3.960 0.011 0.000 0.421 196 G HA3 -0.250 3.717 3.960 0.011 0.000 0.421 196 G C 0.355 175.123 174.900 -0.220 0.000 1.259 196 G CA -0.134 44.741 45.100 -0.375 0.000 1.011 196 G HN 0.616 nan 8.290 nan 0.000 0.497 197 N N 0.135 118.748 118.700 -0.145 0.000 2.364 197 N HA -0.042 4.704 4.740 0.011 0.000 0.183 197 N C 1.733 177.187 175.510 -0.093 0.000 1.022 197 N CA 1.191 54.181 53.050 -0.099 0.000 0.883 197 N CB -0.046 38.400 38.487 -0.068 0.000 0.965 197 N HN 0.387 nan 8.380 nan 0.000 0.438 198 K N 0.773 121.107 120.400 -0.110 0.000 2.374 198 K HA 0.141 4.467 4.320 0.011 0.000 0.196 198 K C 0.690 177.206 176.600 -0.140 0.000 1.023 198 K CA -0.191 56.029 56.287 -0.113 0.000 1.103 198 K CB -0.483 31.945 32.500 -0.119 0.000 0.848 198 K HN 0.450 nan 8.250 nan 0.000 0.528 199 M N -0.122 119.393 119.600 -0.142 0.000 2.248 199 M HA 0.027 4.513 4.480 0.011 0.000 0.343 199 M C -0.164 176.052 176.300 -0.140 0.000 1.243 199 M CA 0.417 55.629 55.300 -0.147 0.000 1.025 199 M CB 0.152 32.678 32.600 -0.125 0.000 1.759 199 M HN -0.330 nan 8.290 nan 0.000 0.452 200 V N 5.374 125.200 119.914 -0.147 0.000 2.333 200 V HA 0.335 4.461 4.120 0.011 0.000 0.274 200 V C -0.202 175.814 176.094 -0.131 0.000 1.028 200 V CA -0.613 61.619 62.300 -0.114 0.000 0.851 200 V CB 0.791 32.571 31.823 -0.071 0.000 1.000 200 V HN 0.720 nan 8.190 nan 0.000 0.456 201 L N 6.412 127.512 121.223 -0.204 0.000 2.257 201 L HA 0.439 4.785 4.340 0.011 0.000 0.290 201 L C -0.081 176.642 176.870 -0.244 0.000 1.044 201 L CA 0.251 54.874 54.840 -0.363 0.000 0.810 201 L CB 1.110 42.681 42.059 -0.813 0.000 1.193 201 L HN 0.495 nan 8.230 nan 0.000 0.425 202 L N 4.723 125.893 121.223 -0.089 0.000 2.314 202 L HA 0.284 4.631 4.340 0.011 0.000 0.275 202 L C 1.514 178.517 176.870 0.221 0.000 1.068 202 L CA -0.278 54.637 54.840 0.125 0.000 0.894 202 L CB 0.629 42.812 42.059 0.208 0.000 1.275 202 L HN 0.674 nan 8.230 nan 0.000 0.432 203 K N 2.381 122.946 120.400 0.276 0.000 2.103 203 K HA -0.205 4.122 4.320 0.011 0.000 0.207 203 K C 2.037 178.781 176.600 0.240 0.000 1.048 203 K CA 1.468 57.994 56.287 0.398 0.000 0.930 203 K CB 0.132 32.886 32.500 0.423 0.000 0.716 203 K HN 0.467 nan 8.250 nan 0.000 0.444 204 R N -0.538 120.066 120.500 0.174 0.000 2.152 204 R HA -0.138 4.208 4.340 0.011 0.000 0.232 204 R C 0.743 176.998 176.300 -0.074 0.000 1.117 204 R CA 1.416 57.525 56.100 0.015 0.000 0.981 204 R CB -0.057 30.197 30.300 -0.078 0.000 0.870 204 R HN 0.259 nan 8.270 nan 0.000 0.451 205 Y N 0.016 120.367 120.300 0.084 0.000 2.583 205 Y HA 0.283 4.841 4.550 0.013 0.000 0.294 205 Y C -0.179 175.766 175.900 0.074 0.000 1.170 205 Y CA -0.340 57.803 58.100 0.071 0.000 1.265 205 Y CB 0.284 38.780 38.460 0.059 0.000 1.119 205 Y HN -0.059 nan 8.280 nan 0.000 0.522 206 I N 1.270 121.958 120.570 0.198 0.000 2.331 206 I HA 0.264 4.441 4.170 0.011 0.000 0.292 206 I C 0.236 176.424 176.117 0.119 0.000 0.998 206 I CA -0.410 60.984 61.300 0.158 0.000 1.267 206 I CB 1.194 39.297 38.000 0.171 0.000 1.386 206 I HN 0.084 nan 8.210 nan 0.000 0.476 207 T N 2.050 116.662 114.554 0.096 0.000 2.916 207 T HA 0.620 4.977 4.350 0.011 0.000 0.292 207 T C 0.112 174.836 174.700 0.040 0.000 1.055 207 T CA -0.632 61.521 62.100 0.088 0.000 1.009 207 T CB 2.417 71.341 68.868 0.094 0.000 1.118 207 T HN 0.223 nan 8.240 nan 0.000 0.497 208 V N 0.061 120.003 119.914 0.047 0.000 3.368 208 V HA 0.243 4.369 4.120 0.011 0.000 0.255 208 V C -1.500 174.637 176.094 0.073 0.000 1.466 208 V CA -0.398 61.871 62.300 -0.051 0.000 1.095 208 V CB -0.688 30.880 31.823 -0.425 0.000 0.899 208 V HN 0.666 nan 8.190 nan 0.000 0.440 209 P HA -0.023 nan 4.420 nan 0.000 0.323 209 P C 0.874 178.308 177.300 0.223 0.000 1.374 209 P CA 0.465 63.644 63.100 0.131 0.000 0.798 209 P CB 0.055 31.797 31.700 0.069 0.000 1.763 210 Q N -0.983 118.901 119.800 0.139 0.000 1.953 210 Q HA -0.373 3.973 4.340 0.011 0.000 0.150 210 Q C 1.544 177.586 176.000 0.069 0.000 1.568 210 Q CA 2.720 58.575 55.803 0.087 0.000 1.370 210 Q CB -1.845 26.920 28.738 0.045 0.000 1.438 210 Q HN 0.590 nan 8.270 nan 0.000 0.795 211 E N -1.446 118.785 120.200 0.052 0.000 2.110 211 E HA -0.145 4.212 4.350 0.011 0.000 0.193 211 E C 1.602 178.103 176.600 -0.165 0.000 0.988 211 E CA 1.325 57.670 56.400 -0.093 0.000 0.804 211 E CB -0.266 29.320 29.700 -0.191 0.000 0.745 211 E HN 0.533 nan 8.360 nan 0.000 0.458 212 F N 0.692 120.642 119.950 -0.000 0.000 2.259 212 F HA -0.077 4.457 4.527 0.011 0.000 0.298 212 F C 2.148 177.943 175.800 -0.008 0.000 1.088 212 F CA 0.683 58.681 58.000 -0.003 0.000 1.358 212 F CB -0.185 38.816 39.000 0.000 0.000 1.040 212 F HN -0.030 nan 8.300 nan 0.000 0.505 213 I N -0.039 120.628 120.570 0.162 0.000 2.202 213 I HA -0.290 3.886 4.170 0.011 0.000 0.242 213 I C 1.996 178.132 176.117 0.032 0.000 1.091 213 I CA 1.042 62.387 61.300 0.075 0.000 1.368 213 I CB -0.504 37.527 38.000 0.051 0.000 1.058 213 I HN 0.092 nan 8.210 nan 0.000 0.410 214 N N 1.155 119.862 118.700 0.011 0.000 2.166 214 N HA -0.160 4.586 4.740 0.011 0.000 0.186 214 N C 1.337 176.833 175.510 -0.023 0.000 1.019 214 N CA 1.184 54.226 53.050 -0.013 0.000 0.856 214 N CB -0.629 37.841 38.487 -0.028 0.000 0.993 214 N HN 0.316 nan 8.380 nan 0.000 0.426 215 N N 1.361 120.038 118.700 -0.039 0.000 2.521 215 N HA 0.011 4.757 4.740 0.011 0.000 0.188 215 N C -0.225 175.283 175.510 -0.003 0.000 1.146 215 N CA 0.226 53.251 53.050 -0.041 0.000 0.893 215 N CB 0.148 38.577 38.487 -0.097 0.000 0.975 215 N HN 0.306 nan 8.380 nan 0.000 0.451 219 I N 1.706 122.319 120.570 0.071 0.000 2.842 219 I HA 0.303 4.480 4.170 0.011 0.000 0.297 219 I C -1.254 174.873 176.117 0.016 0.000 1.380 219 I CA -0.462 60.857 61.300 0.030 0.000 1.018 219 I CB 2.316 40.327 38.000 0.018 0.000 1.311 219 I HN 0.157 nan 8.210 nan 0.000 0.439 220 T N 0.792 115.340 114.554 -0.011 0.000 2.945 220 T HA 0.350 4.707 4.350 0.011 0.000 0.286 220 T C 0.582 175.254 174.700 -0.047 0.000 1.025 220 T CA -0.640 61.448 62.100 -0.020 0.000 1.039 220 T CB 1.673 70.528 68.868 -0.021 0.000 1.068 220 T HN 0.565 nan 8.240 nan 0.000 0.497 221 D N 0.566 120.937 120.400 -0.048 0.000 2.158 221 D HA -0.141 4.506 4.640 0.011 0.000 0.197 221 D C 1.729 177.968 176.300 -0.102 0.000 0.995 221 D CA 1.440 55.394 54.000 -0.077 0.000 0.846 221 D CB 0.173 40.942 40.800 -0.052 0.000 0.941 221 D HN 0.733 nan 8.370 nan 0.000 0.456 222 E N 0.689 120.846 120.200 -0.071 0.000 2.051 222 E HA -0.097 4.259 4.350 0.011 0.000 0.192 222 E C 0.779 177.328 176.600 -0.086 0.000 0.991 222 E CA 0.608 56.967 56.400 -0.069 0.000 0.799 222 E CB 0.144 29.817 29.700 -0.044 0.000 0.748 222 E HN 0.413 nan 8.360 nan 0.000 0.449 226 E N 1.430 121.402 120.200 -0.379 0.000 2.077 226 E HA -0.111 4.246 4.350 0.011 0.000 0.193 226 E C 2.144 178.690 176.600 -0.090 0.000 0.989 226 E CA 1.710 57.950 56.400 -0.265 0.000 0.800 226 E CB -0.460 29.158 29.700 -0.136 0.000 0.746 226 E HN 0.654 nan 8.360 nan 0.000 0.452 227 G N 0.986 109.738 108.800 -0.081 0.000 2.422 227 G HA2 -0.220 3.747 3.960 0.011 0.000 0.218 227 G HA3 -0.220 3.747 3.960 0.011 0.000 0.218 227 G C 1.769 176.654 174.900 -0.025 0.000 1.146 227 G CA 0.539 45.613 45.100 -0.043 0.000 0.769 227 G HN 0.213 nan 8.290 nan 0.000 0.547 228 I N -0.145 120.412 120.570 -0.020 0.000 2.315 228 I HA -0.078 4.098 4.170 0.011 0.000 0.248 228 I C 2.366 178.643 176.117 0.268 0.000 1.117 228 I CA 0.527 61.867 61.300 0.066 0.000 1.404 228 I CB -0.130 37.930 38.000 0.100 0.000 1.071 228 I HN 0.018 nan 8.210 nan 0.000 0.419 229 F N 1.122 121.094 119.950 0.036 0.000 2.102 229 F HA -0.226 4.309 4.527 0.013 0.000 0.298 229 F C 2.382 178.200 175.800 0.030 0.000 1.105 229 F CA 1.169 59.196 58.000 0.046 0.000 1.239 229 F CB -1.159 37.862 39.000 0.036 0.000 0.991 229 F HN 0.138 nan 8.300 nan 0.000 0.474 230 D N -0.355 120.170 120.400 0.208 0.000 2.123 230 D HA -0.175 4.472 4.640 0.011 0.000 0.196 230 D C 2.434 178.770 176.300 0.060 0.000 0.992 230 D CA 0.994 55.053 54.000 0.099 0.000 0.833 230 D CB -0.423 40.409 40.800 0.054 0.000 0.954 230 D HN 0.180 nan 8.370 nan 0.000 0.455 231 R N 0.244 120.758 120.500 0.023 0.000 2.081 231 R HA -0.113 4.234 4.340 0.011 0.000 0.235 231 R C 2.030 178.383 176.300 0.088 0.000 1.131 231 R CA 1.593 57.666 56.100 -0.046 0.000 0.960 231 R CB -0.178 29.946 30.300 -0.293 0.000 0.856 231 R HN 0.107 nan 8.270 nan 0.000 0.436 232 T N 0.404 115.078 114.554 0.201 0.000 2.652 232 T HA -0.137 4.220 4.350 0.011 0.000 0.267 232 T C 1.865 176.639 174.700 0.122 0.000 1.039 232 T CA 1.641 63.894 62.100 0.254 0.000 1.153 232 T CB -0.276 68.720 68.868 0.212 0.000 0.863 232 T HN 0.047 nan 8.240 nan 0.000 0.428 233 V N 2.371 122.327 119.914 0.070 0.000 2.332 233 V HA -0.211 3.916 4.120 0.011 0.000 0.248 233 V C 1.888 177.995 176.094 0.020 0.000 1.055 233 V CA 1.806 64.117 62.300 0.018 0.000 1.038 233 V CB -0.795 31.035 31.823 0.011 0.000 0.651 233 V HN 0.587 nan 8.190 nan 0.000 0.450 234 N N -0.813 117.910 118.700 0.038 0.000 2.461 234 N HA -0.061 4.686 4.740 0.011 0.000 0.188 234 N C 1.550 177.091 175.510 0.051 0.000 1.134 234 N CA 0.653 53.723 53.050 0.034 0.000 0.878 234 N CB 0.047 38.547 38.487 0.023 0.000 0.972 234 N HN 0.411 nan 8.380 nan 0.000 0.456 235 T N 0.714 115.317 114.554 0.082 0.000 2.708 235 T HA -0.156 4.201 4.350 0.011 0.000 0.266 235 T C 2.169 176.915 174.700 0.076 0.000 1.037 235 T CA 1.345 63.514 62.100 0.113 0.000 1.146 235 T CB -0.203 68.777 68.868 0.186 0.000 0.865 235 T HN 0.350 nan 8.240 nan 0.000 0.435 236 A N 1.264 124.120 122.820 0.060 0.000 1.877 236 A HA 0.006 4.333 4.320 0.011 0.000 0.216 236 A C 2.303 179.919 177.584 0.054 0.000 1.186 236 A CA 1.270 53.341 52.037 0.056 0.000 0.620 236 A CB -0.955 18.077 19.000 0.053 0.000 0.822 236 A HN 0.498 nan 8.150 nan 0.000 0.443 237 L N -0.461 120.794 121.223 0.053 0.000 2.012 237 L HA -0.255 4.092 4.340 0.011 0.000 0.210 237 L C 2.590 179.488 176.870 0.046 0.000 1.073 237 L CA 2.518 57.392 54.840 0.057 0.000 0.748 237 L CB -0.442 41.651 42.059 0.057 0.000 0.891 237 L HN 0.694 nan 8.230 nan 0.000 0.431 238 E N 0.188 120.414 120.200 0.042 0.000 2.049 238 E HA -0.293 4.064 4.350 0.011 0.000 0.198 238 E C 2.124 178.743 176.600 0.032 0.000 1.007 238 E CA 2.233 58.654 56.400 0.035 0.000 0.809 238 E CB -0.212 29.510 29.700 0.038 0.000 0.749 238 E HN 0.640 nan 8.360 nan 0.000 0.450 239 I N 0.077 120.668 120.570 0.035 0.000 2.406 239 I HA -0.191 3.985 4.170 0.011 0.000 0.249 239 I C 2.347 178.477 176.117 0.022 0.000 1.122 239 I CA 0.318 61.631 61.300 0.022 0.000 1.431 239 I CB 0.002 38.007 38.000 0.009 0.000 1.087 239 I HN 0.046 nan 8.210 nan 0.000 0.424 240 V N 1.329 121.260 119.914 0.029 0.000 2.392 240 V HA -0.309 3.817 4.120 0.011 0.000 0.249 240 V C 2.263 178.360 176.094 0.005 0.000 1.059 240 V CA 2.327 64.638 62.300 0.018 0.000 1.051 240 V CB -0.913 30.924 31.823 0.022 0.000 0.658 240 V HN 0.502 nan 8.190 nan 0.000 0.455 241 N N 0.161 118.870 118.700 0.015 0.000 2.120 241 N HA -0.131 4.616 4.740 0.011 0.000 0.188 241 N C 1.570 177.083 175.510 0.005 0.000 1.024 241 N CA 1.627 54.683 53.050 0.010 0.000 0.852 241 N CB -0.213 38.286 38.487 0.021 0.000 1.003 241 N HN 0.477 nan 8.380 nan 0.000 0.424 242 L N -1.255 119.973 121.223 0.010 0.000 2.270 242 L HA 0.122 4.469 4.340 0.011 0.000 0.210 242 L C 1.489 178.364 176.870 0.010 0.000 1.104 242 L CA 0.392 55.237 54.840 0.009 0.000 0.804 242 L CB 0.065 42.130 42.059 0.010 0.000 0.937 242 L HN 0.269 nan 8.230 nan 0.000 0.450 243 L N -2.216 119.015 121.223 0.014 0.000 2.884 243 L HA 0.717 5.064 4.340 0.011 0.000 0.155 243 L C -0.708 176.183 176.870 0.035 0.000 1.296 243 L CA 0.530 55.388 54.840 0.029 0.000 0.946 243 L CB 0.514 42.596 42.059 0.039 0.000 1.862 243 L HN -0.091 nan 8.230 nan 0.000 0.529 244 A N -0.876 121.976 122.820 0.053 0.000 2.490 244 A HA 0.530 4.856 4.320 0.011 0.000 0.292 244 A C -1.104 176.529 177.584 0.083 0.000 1.047 244 A CA 0.189 52.262 52.037 0.059 0.000 0.632 244 A CB -0.092 18.963 19.000 0.092 0.000 1.323 244 A HN 0.241 nan 8.150 nan 0.000 0.448 245 S N 1.431 117.179 115.700 0.080 0.000 2.626 245 S HA 0.337 4.814 4.470 0.011 0.000 0.303 245 S C -2.087 172.610 174.600 0.162 0.000 1.256 245 S CA -0.275 57.985 58.200 0.100 0.000 1.069 245 S CB -0.354 62.898 63.200 0.086 0.000 0.807 245 S HN 0.415 nan 8.310 nan 0.000 0.500 246 P HA 0.107 nan 4.420 nan 0.000 0.267 246 P C -0.254 177.099 177.300 0.088 0.000 1.200 246 P CA 0.199 63.300 63.100 0.002 0.000 0.772 246 P CB 0.120 31.807 31.700 -0.020 0.000 0.855 247 Y N -1.228 119.067 120.300 -0.009 0.000 2.450 247 Y HA 0.206 4.762 4.550 0.010 0.000 0.279 247 Y C 1.352 177.241 175.900 -0.018 0.000 1.106 247 Y CA -0.196 57.896 58.100 -0.013 0.000 1.143 247 Y CB -0.875 37.576 38.460 -0.015 0.000 1.328 247 Y HN -0.048 nan 8.280 nan 0.000 0.553 248 V N 1.786 121.547 119.914 -0.256 0.000 2.244 248 V HA -0.201 3.925 4.120 0.011 0.000 0.244 248 V C 2.796 178.842 176.094 -0.080 0.000 1.042 248 V CA 2.499 64.724 62.300 -0.126 0.000 1.006 248 V CB -1.188 30.513 31.823 -0.204 0.000 0.641 248 V HN 0.554 nan 8.190 nan 0.000 0.446 249 A N 0.519 123.270 122.820 -0.115 0.000 1.877 249 A HA -0.111 4.215 4.320 0.011 0.000 0.216 249 A C 0.585 178.143 177.584 -0.043 0.000 1.186 249 A CA 2.050 54.036 52.037 -0.085 0.000 0.620 249 A CB -1.965 16.970 19.000 -0.109 0.000 0.822 249 A HN 0.535 nan 8.150 nan 0.000 0.443 250 P HA -0.198 nan 4.420 nan 0.000 0.215 250 P C 1.787 179.089 177.300 0.003 0.000 1.157 250 P CA 2.166 65.261 63.100 -0.008 0.000 0.874 250 P CB -0.153 31.557 31.700 0.017 0.000 0.790 251 A N -0.085 122.748 122.820 0.022 0.000 1.883 251 A HA -0.165 4.161 4.320 0.011 0.000 0.217 251 A C 2.360 179.954 177.584 0.015 0.000 1.186 251 A CA 2.362 54.416 52.037 0.028 0.000 0.624 251 A CB -1.679 17.351 19.000 0.050 0.000 0.822 251 A HN 0.201 nan 8.150 nan 0.000 0.444 252 A N -0.197 122.624 122.820 0.002 0.000 1.908 252 A HA 0.104 4.431 4.320 0.011 0.000 0.218 252 A C 2.511 180.096 177.584 0.002 0.000 1.181 252 A CA 2.302 54.338 52.037 -0.002 0.000 0.627 252 A CB -1.032 17.956 19.000 -0.020 0.000 0.818 252 A HN 1.109 nan 8.150 nan 0.000 0.445 253 A N -0.209 122.608 122.820 -0.005 0.000 1.902 253 A HA -0.063 4.263 4.320 0.011 0.000 0.217 253 A C 2.116 179.707 177.584 0.012 0.000 1.181 253 A CA 1.535 53.571 52.037 -0.001 0.000 0.623 253 A CB -0.589 18.402 19.000 -0.015 0.000 0.818 253 A HN 0.495 nan 8.150 nan 0.000 0.443 254 I N -0.064 120.513 120.570 0.012 0.000 2.179 254 I HA -0.215 3.961 4.170 0.011 0.000 0.242 254 I C 2.069 178.214 176.117 0.047 0.000 1.088 254 I CA 0.816 62.130 61.300 0.024 0.000 1.357 254 I CB -0.229 37.780 38.000 0.016 0.000 1.051 254 I HN 0.221 nan 8.210 nan 0.000 0.409 255 I N 0.645 121.239 120.570 0.041 0.000 2.286 255 I HA -0.263 3.913 4.170 0.011 0.000 0.248 255 I C 2.517 178.666 176.117 0.054 0.000 1.115 255 I CA 1.471 62.801 61.300 0.050 0.000 1.392 255 I CB -1.311 36.712 38.000 0.038 0.000 1.065 255 I HN 0.394 nan 8.210 nan 0.000 0.418 256 E N 0.874 121.099 120.200 0.042 0.000 2.085 256 E HA -0.242 4.114 4.350 0.011 0.000 0.194 256 E C 2.338 178.976 176.600 0.062 0.000 0.994 256 E CA 1.442 57.867 56.400 0.042 0.000 0.801 256 E CB -0.013 29.704 29.700 0.029 0.000 0.743 256 E HN 0.393 nan 8.360 nan 0.000 0.453 257 M N 0.328 119.974 119.600 0.077 0.000 2.086 257 M HA -0.136 4.350 4.480 0.011 0.000 0.261 257 M C 2.474 178.876 176.300 0.170 0.000 1.067 257 M CA 1.703 57.074 55.300 0.119 0.000 1.116 257 M CB -0.202 32.473 32.600 0.124 0.000 1.348 257 M HN 0.209 nan 8.290 nan 0.000 0.407 258 A N -0.043 122.876 122.820 0.165 0.000 1.902 258 A HA -0.212 4.115 4.320 0.011 0.000 0.217 258 A C 2.056 179.744 177.584 0.172 0.000 1.181 258 A CA 1.940 54.101 52.037 0.207 0.000 0.623 258 A CB -0.825 18.272 19.000 0.162 0.000 0.818 258 A HN 0.575 nan 8.150 nan 0.000 0.443 259 E N -0.363 119.901 120.200 0.107 0.000 2.077 259 E HA -0.181 4.175 4.350 0.011 0.000 0.193 259 E C 2.166 178.792 176.600 0.044 0.000 0.989 259 E CA 1.237 57.677 56.400 0.066 0.000 0.800 259 E CB -0.178 29.549 29.700 0.044 0.000 0.746 259 E HN 0.535 nan 8.360 nan 0.000 0.452 260 S N -0.797 114.935 115.700 0.053 0.000 2.383 260 S HA -0.221 4.256 4.470 0.011 0.000 0.229 260 S C 1.752 176.350 174.600 -0.004 0.000 1.030 260 S CA 1.414 59.629 58.200 0.025 0.000 1.002 260 S CB -0.431 62.791 63.200 0.038 0.000 0.829 260 S HN 0.538 nan 8.310 nan 0.000 0.467 261 Y N 1.598 121.817 120.300 -0.135 0.000 2.153 261 Y HA 0.073 4.609 4.550 -0.022 0.000 0.289 261 Y C 1.926 177.730 175.900 -0.162 0.000 1.127 261 Y CA 1.588 59.530 58.100 -0.264 0.000 1.131 261 Y CB -0.524 37.631 38.460 -0.508 0.000 0.995 261 Y HN 0.212 nan 8.280 nan 0.000 0.505 262 L N 0.166 121.318 121.223 -0.118 0.000 2.131 262 L HA -0.195 4.152 4.340 0.011 0.000 0.210 262 L C 1.759 178.522 176.870 -0.179 0.000 1.092 262 L CA 1.645 56.385 54.840 -0.167 0.000 0.759 262 L CB -0.363 41.706 42.059 0.016 0.000 0.903 262 L HN 0.180 nan 8.230 nan 0.000 0.435 263 K N -0.770 119.555 120.400 -0.124 0.000 2.372 263 K HA 0.029 4.355 4.320 0.011 0.000 0.200 263 K C -0.132 176.402 176.600 -0.110 0.000 1.022 263 K CA -0.032 56.197 56.287 -0.097 0.000 1.125 263 K CB 0.311 32.780 32.500 -0.050 0.000 0.855 263 K HN -0.006 nan 8.250 nan 0.000 0.524 264 D N 1.305 121.608 120.400 -0.161 0.000 2.697 264 D HA -0.192 4.455 4.640 0.011 0.000 0.238 264 D C 0.307 176.558 176.300 -0.081 0.000 1.152 264 D CA 0.367 54.281 54.000 -0.143 0.000 0.666 264 D CB -1.236 39.479 40.800 -0.142 0.000 1.037 264 D HN 0.336 nan 8.370 nan 0.000 0.423 265 I N 0.366 120.900 120.570 -0.060 0.000 2.716 265 I HA -0.095 4.081 4.170 0.011 0.000 0.259 265 I C 1.499 177.603 176.117 -0.022 0.000 1.172 265 I CA 0.589 61.869 61.300 -0.032 0.000 1.478 265 I CB -0.244 37.746 38.000 -0.017 0.000 1.104 265 I HN 0.187 nan 8.210 nan 0.000 0.439 266 K N 1.379 121.765 120.400 -0.023 0.000 3.117 266 K HA -0.169 4.158 4.320 0.011 0.000 0.269 266 K C -0.256 176.346 176.600 0.002 0.000 1.098 266 K CA 0.490 56.771 56.287 -0.011 0.000 0.785 266 K CB -1.655 30.837 32.500 -0.014 0.000 1.242 266 K HN 0.381 nan 8.250 nan 0.000 0.491 267 K N 0.848 121.253 120.400 0.009 0.000 2.355 267 K HA 0.175 4.502 4.320 0.011 0.000 0.270 267 K C 0.393 177.007 176.600 0.023 0.000 1.003 267 K CA -0.251 56.046 56.287 0.017 0.000 0.957 267 K CB 0.924 33.437 32.500 0.022 0.000 0.939 267 K HN -0.061 nan 8.250 nan 0.000 0.482 268 V N 5.427 125.355 119.914 0.023 0.000 2.408 268 V HA 0.239 4.366 4.120 0.011 0.000 0.267 268 V C -0.041 176.070 176.094 0.029 0.000 1.047 268 V CA -0.319 61.996 62.300 0.026 0.000 0.937 268 V CB -0.009 31.829 31.823 0.025 0.000 0.999 268 V HN 0.522 nan 8.190 nan 0.000 0.472 269 L N 5.093 126.337 121.223 0.034 0.000 2.431 269 L HA 0.573 4.919 4.340 0.011 0.000 0.266 269 L C -0.601 176.289 176.870 0.034 0.000 0.978 269 L CA -0.930 53.931 54.840 0.035 0.000 0.822 269 L CB 2.529 44.616 42.059 0.046 0.000 1.310 269 L HN 0.288 nan 8.230 nan 0.000 0.409 270 V N 1.709 121.638 119.914 0.025 0.000 2.408 270 V HA 0.329 4.456 4.120 0.011 0.000 0.267 270 V C -0.109 176.000 176.094 0.026 0.000 1.047 270 V CA -0.112 62.203 62.300 0.024 0.000 0.937 270 V CB 0.654 32.483 31.823 0.010 0.000 0.999 270 V HN 0.814 nan 8.190 nan 0.000 0.472 271 C N 2.733 122.055 119.300 0.036 0.000 3.236 271 C HA 0.594 5.061 4.460 0.011 0.000 0.312 271 C C 0.428 175.445 174.990 0.045 0.000 1.374 271 C CA -0.879 58.160 59.018 0.035 0.000 1.455 271 C CB 2.071 29.840 27.740 0.048 0.000 1.834 271 C HN 0.715 nan 8.230 nan 0.000 0.460 272 S N 0.753 116.486 115.700 0.054 0.000 2.465 272 S HA 0.608 5.085 4.470 0.011 0.000 0.279 272 S C -0.315 174.378 174.600 0.155 0.000 1.201 272 S CA 0.211 58.475 58.200 0.107 0.000 1.053 272 S CB 0.257 63.529 63.200 0.119 0.000 0.953 272 S HN 0.861 nan 8.310 nan 0.000 0.488 273 T N 3.912 118.481 114.554 0.024 0.000 2.883 273 T HA 0.484 4.841 4.350 0.011 0.000 0.296 273 T C -1.161 173.026 174.700 -0.855 0.000 1.117 273 T CA -0.736 61.192 62.100 -0.287 0.000 1.006 273 T CB 0.942 69.711 68.868 -0.165 0.000 1.191 273 T HN 0.581 nan 8.240 nan 0.000 0.508 274 L N 3.884 124.233 121.223 -1.456 0.000 2.418 274 L HA 0.486 4.832 4.340 0.011 0.000 0.274 274 L C -0.788 175.767 176.870 -0.526 0.000 1.135 274 L CA 0.199 54.206 54.840 -1.389 0.000 0.870 274 L CB -0.255 41.058 42.059 -1.244 0.000 1.154 274 L HN 0.540 nan 8.230 nan 0.000 0.462 275 L N 5.986 127.045 121.223 -0.273 0.000 2.326 275 L HA 0.344 4.690 4.340 0.011 0.000 0.278 275 L C 0.407 177.248 176.870 -0.047 0.000 1.092 275 L CA -0.121 54.683 54.840 -0.061 0.000 0.810 275 L CB 0.662 42.788 42.059 0.111 0.000 1.153 275 L HN 0.678 nan 8.230 nan 0.000 0.439 276 E N 2.188 122.365 120.200 -0.039 0.000 3.575 276 E HA 0.290 4.646 4.350 0.011 0.000 0.201 276 E C 0.714 177.299 176.600 -0.025 0.000 0.999 276 E CA 0.147 56.530 56.400 -0.028 0.000 1.315 276 E CB 1.065 30.738 29.700 -0.045 0.000 1.146 276 E HN 1.010 nan 8.360 nan 0.000 0.453 277 G N 0.909 109.703 108.800 -0.010 0.000 2.336 277 G HA2 -0.229 3.738 3.960 0.011 0.000 0.194 277 G HA3 -0.229 3.738 3.960 0.011 0.000 0.194 277 G C 0.225 175.076 174.900 -0.082 0.000 0.999 277 G CA -0.747 44.330 45.100 -0.037 0.000 0.669 277 G HN 0.218 nan 8.290 nan 0.000 0.482 278 Q N -0.412 119.328 119.800 -0.100 0.000 2.330 278 Q HA 0.505 4.852 4.340 0.011 0.000 0.279 278 Q C 0.637 176.531 176.000 -0.177 0.000 1.024 278 Q CA 0.296 55.935 55.803 -0.273 0.000 0.900 278 Q CB -0.026 28.511 28.738 -0.336 0.000 1.221 278 Q HN 0.611 nan 8.270 nan 0.000 0.396 279 Y N 0.115 120.284 120.300 -0.219 0.000 4.705 279 Y HA -0.306 4.249 4.550 0.008 0.000 0.226 279 Y C 1.210 176.935 175.900 -0.293 0.000 1.039 279 Y CA 1.130 59.046 58.100 -0.307 0.000 1.968 279 Y CB -1.998 36.090 38.460 -0.621 0.000 1.614 279 Y HN 0.984 nan 8.280 nan 0.000 0.619 280 G N -1.322 107.376 108.800 -0.171 0.000 2.141 280 G HA2 -0.274 3.692 3.960 0.011 0.000 0.242 280 G HA3 -0.274 3.692 3.960 0.011 0.000 0.242 280 G C -0.237 174.432 174.900 -0.385 0.000 0.982 280 G CA 0.183 45.116 45.100 -0.277 0.000 0.662 280 G HN 0.681 nan 8.290 nan 0.000 0.527 281 H N -0.142 118.981 119.070 0.089 0.000 2.622 281 H HA 0.776 5.337 4.556 0.009 0.000 0.363 281 H C -0.328 175.043 175.328 0.072 0.000 1.151 281 H CA 0.121 56.233 56.048 0.106 0.000 1.184 281 H CB 2.181 32.053 29.762 0.184 0.000 1.643 281 H HN 0.201 nan 8.280 nan 0.000 0.531 282 S N 1.751 117.566 115.700 0.192 0.000 2.651 282 S HA 0.349 4.825 4.470 0.011 0.000 0.279 282 S C -0.422 174.247 174.600 0.116 0.000 1.148 282 S CA -0.947 57.321 58.200 0.113 0.000 0.837 282 S CB 2.079 65.322 63.200 0.072 0.000 1.138 282 S HN 0.784 nan 8.310 nan 0.000 0.478 286 F N 4.158 124.088 119.950 -0.032 0.000 2.399 286 F HA 0.852 5.388 4.527 0.015 0.000 0.334 286 F C 0.913 176.693 175.800 -0.034 0.000 1.097 286 F CA -0.249 57.723 58.000 -0.047 0.000 1.076 286 F CB 1.854 40.805 39.000 -0.081 0.000 1.162 286 F HN 0.459 nan 8.300 nan 0.000 0.495 287 G N 0.368 109.246 108.800 0.130 0.000 2.690 287 G HA2 0.510 4.476 3.960 0.011 0.000 0.293 287 G HA3 0.510 4.476 3.960 0.011 0.000 0.293 287 G C -0.943 174.003 174.900 0.078 0.000 1.399 287 G CA -0.821 44.320 45.100 0.067 0.000 0.890 287 G HN 0.861 nan 8.290 nan 0.000 0.485 288 G N -0.503 108.299 108.800 0.004 0.000 2.361 288 G HA2 0.510 4.476 3.960 0.011 0.000 0.260 288 G HA3 0.510 4.476 3.960 0.011 0.000 0.260 288 G C -0.185 174.775 174.900 0.101 0.000 1.261 288 G CA 0.485 45.601 45.100 0.028 0.000 0.897 288 G HN 0.791 nan 8.290 nan 0.000 0.499 289 T N 3.364 117.980 114.554 0.103 0.000 2.885 289 T HA 0.584 4.941 4.350 0.011 0.000 0.322 289 T C -2.913 171.834 174.700 0.078 0.000 1.387 289 T CA -1.048 61.133 62.100 0.136 0.000 1.041 289 T CB 2.304 71.326 68.868 0.257 0.000 1.287 289 T HN 0.295 nan 8.240 nan 0.000 0.491 290 P HA 0.377 nan 4.420 nan 0.000 0.268 290 P C -0.805 176.518 177.300 0.038 0.000 1.205 290 P CA -0.316 62.805 63.100 0.035 0.000 0.771 290 P CB 0.474 32.182 31.700 0.014 0.000 0.858 291 L N 0.920 122.164 121.223 0.036 0.000 2.491 291 L HA 0.667 5.014 4.340 0.011 0.000 0.254 291 L C -1.688 175.204 176.870 0.036 0.000 1.048 291 L CA -1.308 53.552 54.840 0.034 0.000 0.855 291 L CB 2.024 44.107 42.059 0.041 0.000 1.466 291 L HN -0.029 nan 8.230 nan 0.000 0.409 292 V N 2.661 122.595 119.914 0.033 0.000 2.384 292 V HA 0.450 4.577 4.120 0.011 0.000 0.287 292 V C 0.152 176.267 176.094 0.036 0.000 1.020 292 V CA -0.226 62.091 62.300 0.028 0.000 0.850 292 V CB 1.408 33.241 31.823 0.016 0.000 0.987 292 V HN 0.503 nan 8.190 nan 0.000 0.436 293 I N 4.748 125.340 120.570 0.037 0.000 2.307 293 I HA 0.638 4.814 4.170 0.011 0.000 0.289 293 I C 0.854 176.966 176.117 -0.009 0.000 1.021 293 I CA 0.162 61.480 61.300 0.029 0.000 1.224 293 I CB 1.258 39.294 38.000 0.061 0.000 1.376 293 I HN 0.735 nan 8.210 nan 0.000 0.470 294 G N 3.104 111.888 108.800 -0.028 0.000 3.108 294 G HA2 0.453 4.420 3.960 0.011 0.000 0.268 294 G HA3 0.453 4.420 3.960 0.011 0.000 0.268 294 G C 0.812 175.629 174.900 -0.139 0.000 1.361 294 G CA -0.275 44.784 45.100 -0.068 0.000 1.047 294 G HN 0.616 nan 8.290 nan 0.000 0.540 295 G N -1.180 107.493 108.800 -0.211 0.000 2.470 295 G HA2 -0.025 3.942 3.960 0.011 0.000 0.220 295 G HA3 -0.025 3.942 3.960 0.011 0.000 0.220 295 G C 1.539 176.263 174.900 -0.294 0.000 1.121 295 G CA 2.083 46.947 45.100 -0.393 0.000 0.766 295 G HN 1.043 nan 8.290 nan 0.000 0.553 296 T N -3.006 111.502 114.554 -0.077 0.000 3.107 296 T HA 0.486 4.842 4.350 0.011 0.000 0.249 296 T C 1.253 176.049 174.700 0.161 0.000 1.096 296 T CA 0.914 63.046 62.100 0.052 0.000 1.012 296 T CB 0.408 69.294 68.868 0.031 0.000 0.977 296 T HN 1.337 nan 8.240 nan 0.000 0.527 297 G N 0.928 109.809 108.800 0.134 0.000 2.358 297 G HA2 -0.049 3.918 3.960 0.011 0.000 0.198 297 G HA3 -0.049 3.918 3.960 0.011 0.000 0.198 297 G C -0.812 174.120 174.900 0.054 0.000 1.220 297 G CA -0.525 44.581 45.100 0.009 0.000 1.187 297 G HN 0.570 nan 8.290 nan 0.000 0.544 298 V N 2.587 122.598 119.914 0.162 0.000 2.409 298 V HA 0.297 4.423 4.120 0.011 0.000 0.270 298 V C 0.912 177.043 176.094 0.061 0.000 1.019 298 V CA 0.769 63.137 62.300 0.113 0.000 1.066 298 V CB 0.206 32.095 31.823 0.111 0.000 1.021 298 V HN 0.590 nan 8.190 nan 0.000 0.476 302 V N 2.901 122.806 119.914 -0.014 0.000 2.357 302 V HA 0.486 4.613 4.120 0.011 0.000 0.284 302 V C -0.391 175.687 176.094 -0.026 0.000 1.018 302 V CA -0.443 61.847 62.300 -0.016 0.000 0.841 302 V CB 1.240 33.042 31.823 -0.036 0.000 0.991 302 V HN 0.574 nan 8.190 nan 0.000 0.437 303 I N 4.258 124.823 120.570 -0.009 0.000 2.315 303 I HA 0.353 4.530 4.170 0.011 0.000 0.291 303 I C 0.426 176.521 176.117 -0.038 0.000 1.006 303 I CA -0.086 61.201 61.300 -0.021 0.000 1.265 303 I CB 1.170 39.170 38.000 -0.001 0.000 1.387 303 I HN 0.648 nan 8.210 nan 0.000 0.475 304 E N 7.519 127.642 120.200 -0.129 0.000 2.146 304 E HA 0.371 4.727 4.350 0.011 0.000 0.282 304 E C -0.942 175.553 176.600 -0.175 0.000 0.989 304 E CA -0.673 55.546 56.400 -0.302 0.000 0.799 304 E CB 0.943 30.332 29.700 -0.519 0.000 1.088 304 E HN 0.527 nan 8.360 nan 0.000 0.397 305 L N 4.041 125.242 121.223 -0.036 0.000 2.426 305 L HA 0.092 4.439 4.340 0.011 0.000 0.271 305 L C 0.562 177.466 176.870 0.058 0.000 1.169 305 L CA 0.005 54.875 54.840 0.050 0.000 0.836 305 L CB 0.657 42.740 42.059 0.040 0.000 1.112 305 L HN 0.581 nan 8.230 nan 0.000 0.465 306 Q N 3.619 123.489 119.800 0.116 0.000 3.027 306 Q HA 0.306 4.652 4.340 0.011 0.000 0.260 306 Q C -0.747 175.348 176.000 0.158 0.000 1.379 306 Q CA -0.133 55.726 55.803 0.092 0.000 1.038 306 Q CB 0.179 28.959 28.738 0.070 0.000 1.578 306 Q HN 0.455 nan 8.270 nan 0.000 0.571 307 L N 1.841 123.157 121.223 0.154 0.000 2.439 307 L HA 0.131 4.478 4.340 0.011 0.000 0.269 307 L C 0.771 177.711 176.870 0.117 0.000 1.179 307 L CA -0.568 54.378 54.840 0.176 0.000 0.828 307 L CB 0.168 42.325 42.059 0.163 0.000 1.106 307 L HN 0.547 nan 8.230 nan 0.000 0.467 308 N N 1.562 120.331 118.700 0.115 0.000 2.366 308 N HA 0.231 4.977 4.740 0.011 0.000 0.277 308 N C 0.634 176.190 175.510 0.077 0.000 1.275 308 N CA 0.004 53.101 53.050 0.078 0.000 0.964 308 N CB 0.433 38.960 38.487 0.066 0.000 1.167 308 N HN 0.593 nan 8.380 nan 0.000 0.568 309 A N -0.446 122.410 122.820 0.060 0.000 1.877 309 A HA -0.239 4.088 4.320 0.011 0.000 0.216 309 A C 1.900 179.525 177.584 0.068 0.000 1.186 309 A CA 1.850 53.922 52.037 0.057 0.000 0.620 309 A CB -1.203 17.823 19.000 0.043 0.000 0.822 309 A HN 0.886 nan 8.150 nan 0.000 0.443 310 E N 0.105 120.346 120.200 0.069 0.000 2.077 310 E HA -0.251 4.105 4.350 0.011 0.000 0.193 310 E C 1.705 178.359 176.600 0.090 0.000 0.989 310 E CA 1.425 57.869 56.400 0.073 0.000 0.800 310 E CB -0.508 29.233 29.700 0.069 0.000 0.746 310 E HN 0.752 nan 8.360 nan 0.000 0.452 311 E N 1.326 121.589 120.200 0.105 0.000 2.077 311 E HA -0.128 4.228 4.350 0.011 0.000 0.193 311 E C 2.138 178.826 176.600 0.147 0.000 0.989 311 E CA 1.120 57.597 56.400 0.128 0.000 0.800 311 E CB 0.011 29.804 29.700 0.154 0.000 0.746 311 E HN 0.222 nan 8.360 nan 0.000 0.452 312 K N 0.128 120.608 120.400 0.133 0.000 2.097 312 K HA -0.132 4.195 4.320 0.011 0.000 0.206 312 K C 2.507 179.216 176.600 0.180 0.000 1.049 312 K CA 1.700 58.078 56.287 0.151 0.000 0.933 312 K CB -0.294 32.269 32.500 0.104 0.000 0.717 312 K HN 0.265 nan 8.250 nan 0.000 0.442 313 T N -0.239 114.393 114.554 0.130 0.000 2.821 313 T HA -0.070 4.286 4.350 0.011 0.000 0.267 313 T C 1.787 176.553 174.700 0.109 0.000 1.046 313 T CA 0.788 62.957 62.100 0.115 0.000 1.139 313 T CB 0.043 68.959 68.868 0.080 0.000 0.871 313 T HN -0.020 nan 8.240 nan 0.000 0.454 314 K N 0.246 120.707 120.400 0.101 0.000 2.097 314 K HA 0.075 4.402 4.320 0.011 0.000 0.205 314 K C 1.896 178.526 176.600 0.050 0.000 1.050 314 K CA 0.858 57.181 56.287 0.059 0.000 0.938 314 K CB -0.723 31.804 32.500 0.045 0.000 0.718 314 K HN 0.505 nan 8.250 nan 0.000 0.442 315 F N 2.738 122.675 119.950 -0.022 0.000 2.146 315 F HA -0.196 4.336 4.527 0.008 0.000 0.298 315 F C 1.649 177.441 175.800 -0.013 0.000 1.096 315 F CA 1.418 59.379 58.000 -0.065 0.000 1.275 315 F CB 0.101 39.030 39.000 -0.119 0.000 1.008 315 F HN 0.020 nan 8.300 nan 0.000 0.480 316 D N 0.368 120.963 120.400 0.324 0.000 2.117 316 D HA -0.185 4.462 4.640 0.011 0.000 0.197 316 D C 2.058 178.388 176.300 0.050 0.000 0.987 316 D CA 1.563 55.726 54.000 0.271 0.000 0.829 316 D CB -0.426 40.540 40.800 0.277 0.000 0.961 316 D HN 0.477 nan 8.370 nan 0.000 0.460 317 E N 0.644 120.854 120.200 0.016 0.000 2.106 317 E HA -0.092 4.264 4.350 0.011 0.000 0.192 317 E C 2.120 178.657 176.600 -0.105 0.000 0.984 317 E CA 0.923 57.304 56.400 -0.033 0.000 0.806 317 E CB -0.037 29.651 29.700 -0.020 0.000 0.750 317 E HN 0.198 nan 8.360 nan 0.000 0.458 318 A N 0.915 123.626 122.820 -0.182 0.000 1.877 318 A HA -0.156 4.171 4.320 0.011 0.000 0.216 318 A C 2.490 179.907 177.584 -0.279 0.000 1.186 318 A CA 1.281 53.158 52.037 -0.267 0.000 0.620 318 A CB -0.672 18.067 19.000 -0.434 0.000 0.822 318 A HN 0.132 nan 8.150 nan 0.000 0.443 319 V N -0.271 119.435 119.914 -0.346 0.000 2.548 319 V HA -0.169 3.958 4.120 0.011 0.000 0.249 319 V C 3.012 178.980 176.094 -0.210 0.000 1.055 319 V CA 1.625 63.722 62.300 -0.338 0.000 1.065 319 V CB -1.049 30.422 31.823 -0.586 0.000 0.681 319 V HN 0.618 nan 8.190 nan 0.000 0.462 320 A N 0.209 122.941 122.820 -0.147 0.000 1.908 320 A HA -0.275 4.051 4.320 0.011 0.000 0.218 320 A C 2.188 179.733 177.584 -0.066 0.000 1.181 320 A CA 2.168 54.163 52.037 -0.071 0.000 0.627 320 A CB -0.465 18.519 19.000 -0.026 0.000 0.818 320 A HN 0.569 nan 8.150 nan 0.000 0.445 321 E N -0.231 119.920 120.200 -0.082 0.000 2.072 321 E HA -0.112 4.245 4.350 0.011 0.000 0.191 321 E C 1.966 178.524 176.600 -0.070 0.000 0.985 321 E CA 1.995 58.352 56.400 -0.071 0.000 0.801 321 E CB -0.649 29.004 29.700 -0.079 0.000 0.750 321 E HN 0.501 nan 8.360 nan 0.000 0.452 322 T N 0.709 115.211 114.554 -0.087 0.000 2.684 322 T HA -0.147 4.210 4.350 0.011 0.000 0.267 322 T C 1.699 176.368 174.700 -0.050 0.000 1.036 322 T CA 1.681 63.740 62.100 -0.069 0.000 1.148 322 T CB -0.201 68.621 68.868 -0.076 0.000 0.863 322 T HN 0.190 nan 8.240 nan 0.000 0.436 323 K N 0.551 120.920 120.400 -0.050 0.000 2.097 323 K HA -0.065 4.261 4.320 0.011 0.000 0.206 323 K C 2.573 179.157 176.600 -0.026 0.000 1.049 323 K CA 0.918 57.189 56.287 -0.027 0.000 0.933 323 K CB -0.138 32.351 32.500 -0.018 0.000 0.717 323 K HN 0.190 nan 8.250 nan 0.000 0.442 324 R N 0.945 121.426 120.500 -0.031 0.000 2.082 324 R HA -0.113 4.234 4.340 0.011 0.000 0.234 324 R C 2.271 178.549 176.300 -0.037 0.000 1.136 324 R CA 1.742 57.825 56.100 -0.028 0.000 0.935 324 R CB -0.148 30.134 30.300 -0.030 0.000 0.842 324 R HN 0.156 nan 8.270 nan 0.000 0.430 325 M N 0.404 119.978 119.600 -0.043 0.000 2.159 325 M HA -0.161 4.325 4.480 0.011 0.000 0.263 325 M C 2.427 178.691 176.300 -0.060 0.000 1.063 325 M CA 1.537 56.808 55.300 -0.048 0.000 1.110 325 M CB -0.213 32.361 32.600 -0.043 0.000 1.374 325 M HN 0.126 nan 8.290 nan 0.000 0.411 326 K N 0.767 121.135 120.400 -0.053 0.000 2.097 326 K HA -0.133 4.194 4.320 0.011 0.000 0.206 326 K C 1.726 178.278 176.600 -0.080 0.000 1.049 326 K CA 1.506 57.759 56.287 -0.058 0.000 0.933 326 K CB -0.068 32.411 32.500 -0.036 0.000 0.717 326 K HN 0.302 nan 8.250 nan 0.000 0.442 327 A N 0.817 123.597 122.820 -0.067 0.000 2.216 327 A HA -0.000 4.326 4.320 0.011 0.000 0.214 327 A C 1.712 179.205 177.584 -0.153 0.000 1.160 327 A CA 0.641 52.634 52.037 -0.073 0.000 0.725 327 A CB -0.279 18.709 19.000 -0.019 0.000 0.784 327 A HN 0.309 nan 8.150 nan 0.000 0.472 328 L N -0.075 121.038 121.223 -0.183 0.000 2.558 328 L HA 0.139 4.486 4.340 0.011 0.000 0.225 328 L C -0.201 176.357 176.870 -0.520 0.000 1.128 328 L CA -0.186 54.501 54.840 -0.255 0.000 0.868 328 L CB -0.076 41.918 42.059 -0.108 0.000 1.006 328 L HN 0.213 nan 8.230 nan 0.000 0.454 329 I N -0.314 119.992 120.570 -0.440 0.000 2.331 329 I HA 0.239 4.415 4.170 0.011 0.000 0.292 329 I C 0.101 175.939 176.117 -0.465 0.000 0.998 329 I CA -0.135 60.946 61.300 -0.365 0.000 1.267 329 I CB 0.626 38.543 38.000 -0.137 0.000 1.386 329 I HN 0.092 nan 8.210 nan 0.000 0.476 330 H N 0.000 119.075 119.070 0.009 0.000 2.539 330 H HA 0.000 4.563 4.556 0.012 0.000 0.296 330 H CA 0.000 56.052 56.048 0.007 0.000 1.023 330 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496