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 2pet_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVRLSVPPLV EVMRGKSVIL DcTPTGTHDH YMLEWFLTDR SGARPRLASA DATA SEQUENCE EMQGSELQVT MHDTRGRSPP YQLDSQGRLV LAEAQVGDER DYVcVVRAGA DATA SEQUENCE AGTAEATARL NVFAKPEATE VSPNKGTLSV MEDSAQEIAT cNSRNGNPAP DATA SEQUENCE KITWYRNGQR LEVPVEMNPE GYMTSRTVRE ASGLLSLTST LYLRLRKDDR DATA SEQUENCE DASFHcAAHY SLPEGRHGRL DSPTFHLTLH Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.112 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 2 V N 1.563 121.391 119.914 -0.143 0.000 2.715 2 V HA 0.498 4.617 4.120 -0.002 0.000 0.299 2 V C -0.256 175.771 176.094 -0.111 0.000 1.054 2 V CA 0.241 62.449 62.300 -0.153 0.000 1.077 2 V CB 0.325 32.039 31.823 -0.180 0.000 0.972 2 V HN 0.643 nan 8.190 nan 0.000 0.484 3 R N 4.625 125.061 120.500 -0.107 0.000 2.837 3 R HA 0.767 5.106 4.340 -0.002 0.000 0.271 3 R C -1.842 174.406 176.300 -0.087 0.000 0.993 3 R CA -0.913 55.138 56.100 -0.082 0.000 0.931 3 R CB 2.125 32.388 30.300 -0.062 0.000 1.206 3 R HN 0.591 nan 8.270 nan 0.000 0.474 4 L N 0.482 121.662 121.223 -0.071 0.000 2.505 4 L HA 0.488 4.827 4.340 -0.002 0.000 0.266 4 L C -1.490 175.353 176.870 -0.045 0.000 0.954 4 L CA -0.023 54.776 54.840 -0.069 0.000 0.852 4 L CB 2.242 44.249 42.059 -0.087 0.000 1.282 4 L HN 0.608 nan 8.230 nan 0.000 0.403 5 S N 4.138 119.820 115.700 -0.030 0.000 2.538 5 S HA 0.939 5.408 4.470 -0.002 0.000 0.288 5 S C -1.110 173.493 174.600 0.005 0.000 1.108 5 S CA -0.031 58.162 58.200 -0.011 0.000 0.971 5 S CB 1.426 64.621 63.200 -0.008 0.000 1.041 5 S HN 1.196 nan 8.310 nan 0.000 0.483 6 V N 1.857 121.783 119.914 0.021 0.000 3.040 6 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 6 V C -2.989 173.137 176.094 0.053 0.000 1.115 6 V CA -2.653 59.675 62.300 0.047 0.000 0.998 6 V CB 0.884 32.752 31.823 0.075 0.000 1.042 6 V HN 0.686 nan 8.190 nan 0.000 0.433 7 P HA 0.232 nan 4.420 nan 0.000 0.263 7 P C -2.069 175.274 177.300 0.072 0.000 1.195 7 P CA -0.775 62.360 63.100 0.059 0.000 0.762 7 P CB 0.239 31.975 31.700 0.059 0.000 0.799 8 P HA -0.027 nan 4.420 nan 0.000 0.223 8 P C -0.011 177.339 177.300 0.084 0.000 1.151 8 P CA 0.975 64.117 63.100 0.070 0.000 0.787 8 P CB 0.466 32.197 31.700 0.053 0.000 0.788 9 L N -0.064 121.208 121.223 0.081 0.000 2.438 9 L HA 0.427 4.766 4.340 -0.002 0.000 0.270 9 L C -1.125 175.799 176.870 0.091 0.000 0.972 9 L CA -0.917 53.978 54.840 0.092 0.000 0.831 9 L CB 2.382 44.492 42.059 0.084 0.000 1.273 9 L HN -0.378 nan 8.230 nan 0.000 0.405 10 V N 4.110 124.086 119.914 0.103 0.000 2.604 10 V HA 0.598 4.717 4.120 -0.002 0.000 0.305 10 V C -0.556 175.612 176.094 0.124 0.000 1.043 10 V CA -0.670 61.684 62.300 0.091 0.000 0.888 10 V CB 2.062 33.924 31.823 0.065 0.000 0.995 10 V HN 0.761 nan 8.190 nan 0.000 0.429 11 E N 2.262 122.540 120.200 0.130 0.000 2.238 11 E HA 0.781 5.129 4.350 -0.002 0.000 0.267 11 E C -1.462 175.233 176.600 0.159 0.000 0.887 11 E CA -0.622 55.910 56.400 0.220 0.000 0.769 11 E CB 3.020 32.865 29.700 0.242 0.000 1.187 11 E HN 0.400 nan 8.360 nan 0.000 0.416 12 V N 2.867 122.914 119.914 0.222 0.000 3.087 12 V HA 0.396 4.515 4.120 -0.002 0.000 0.306 12 V C -1.375 174.840 176.094 0.202 0.000 1.187 12 V CA -0.867 61.518 62.300 0.141 0.000 0.999 12 V CB 2.204 34.076 31.823 0.081 0.000 1.049 12 V HN 0.640 nan 8.190 nan 0.000 0.431 13 M N 4.269 123.942 119.600 0.122 0.000 2.235 13 M HA 0.442 4.921 4.480 -0.002 0.000 0.351 13 M C 0.244 176.596 176.300 0.086 0.000 1.178 13 M CA -0.131 55.244 55.300 0.125 0.000 1.143 13 M CB 0.451 33.092 32.600 0.069 0.000 1.530 13 M HN 0.759 nan 8.290 nan 0.000 0.461 14 R N 0.755 121.305 120.500 0.083 0.000 2.523 14 R HA 0.107 4.445 4.340 -0.002 0.000 0.281 14 R C 0.937 177.250 176.300 0.022 0.000 0.969 14 R CA 1.613 57.737 56.100 0.041 0.000 1.093 14 R CB 0.015 30.332 30.300 0.028 0.000 0.917 14 R HN 0.974 nan 8.270 nan 0.000 0.408 15 G N 2.901 111.705 108.800 0.007 0.000 2.241 15 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 15 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 15 G C -0.097 174.800 174.900 -0.005 0.000 0.998 15 G CA 0.394 45.491 45.100 -0.004 0.000 0.621 15 G HN 0.585 nan 8.290 nan 0.000 0.519 16 K N 0.679 121.081 120.400 0.003 0.000 2.090 16 K HA 0.652 4.970 4.320 -0.002 0.000 0.249 16 K C -0.019 176.575 176.600 -0.010 0.000 0.995 16 K CA -0.208 56.079 56.287 -0.001 0.000 0.914 16 K CB 1.208 33.714 32.500 0.009 0.000 1.057 16 K HN 0.154 nan 8.250 nan 0.000 0.462 17 S N 0.294 115.984 115.700 -0.016 0.000 2.638 17 S HA 0.505 4.974 4.470 -0.002 0.000 0.298 17 S C -1.063 173.518 174.600 -0.031 0.000 1.111 17 S CA -0.850 57.332 58.200 -0.030 0.000 1.027 17 S CB 1.870 65.050 63.200 -0.034 0.000 1.064 17 S HN 0.359 nan 8.310 nan 0.000 0.525 18 V N 2.582 122.465 119.914 -0.051 0.000 3.012 18 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 18 V C -1.863 174.175 176.094 -0.093 0.000 1.166 18 V CA -0.751 61.514 62.300 -0.058 0.000 0.974 18 V CB 1.818 33.610 31.823 -0.053 0.000 1.040 18 V HN 0.855 nan 8.190 nan 0.000 0.428 19 I N 6.209 126.731 120.570 -0.081 0.000 2.410 19 I HA 0.425 4.594 4.170 -0.002 0.000 0.286 19 I C -0.593 175.473 176.117 -0.086 0.000 1.009 19 I CA -0.525 60.715 61.300 -0.101 0.000 1.111 19 I CB 1.731 39.699 38.000 -0.053 0.000 1.262 19 I HN 0.379 nan 8.210 nan 0.000 0.443 20 L N 5.108 126.235 121.223 -0.160 0.000 2.290 20 L HA 0.288 4.627 4.340 -0.002 0.000 0.284 20 L C 0.166 177.131 176.870 0.159 0.000 1.078 20 L CA -0.366 54.447 54.840 -0.045 0.000 0.815 20 L CB 0.633 42.601 42.059 -0.151 0.000 1.162 20 L HN 0.522 nan 8.230 nan 0.000 0.435 21 D N 1.909 122.423 120.400 0.190 0.000 2.362 21 D HA 0.142 4.781 4.640 -0.002 0.000 0.242 21 D C -0.774 175.708 176.300 0.304 0.000 1.132 21 D CA -0.005 54.119 54.000 0.207 0.000 0.907 21 D CB 1.191 42.064 40.800 0.121 0.000 1.195 21 D HN 0.536 nan 8.370 nan 0.000 0.429 22 c N 3.141 121.883 118.600 0.237 0.000 3.354 22 c HA 0.340 4.908 4.570 -0.002 0.000 0.314 22 c C -0.978 173.153 174.090 0.069 0.000 1.019 22 c CA -0.373 56.019 56.329 0.106 0.000 1.293 22 c CB -0.729 41.779 42.510 -0.004 0.000 1.747 22 c HN 0.543 nan 8.230 nan 0.000 0.580 23 T N 6.699 121.273 114.554 0.034 0.000 2.963 23 T HA 0.416 4.764 4.350 -0.002 0.000 0.343 23 T C -2.288 172.382 174.700 -0.050 0.000 1.146 23 T CA -0.437 61.668 62.100 0.009 0.000 1.016 23 T CB 1.111 69.995 68.868 0.028 0.000 1.046 23 T HN 0.641 nan 8.240 nan 0.000 0.496 24 P HA 0.303 nan 4.420 nan 0.000 0.274 24 P C -0.166 177.039 177.300 -0.159 0.000 1.237 24 P CA -0.356 62.647 63.100 -0.162 0.000 0.793 24 P CB 0.707 32.246 31.700 -0.268 0.000 0.977 25 T N -4.005 110.470 114.554 -0.132 0.000 2.945 25 T HA 0.574 4.923 4.350 -0.002 0.000 0.286 25 T C 0.855 175.473 174.700 -0.137 0.000 1.025 25 T CA -0.037 61.996 62.100 -0.111 0.000 1.039 25 T CB 1.054 69.882 68.868 -0.067 0.000 1.068 25 T HN 0.766 nan 8.240 nan 0.000 0.497 26 G N 1.033 109.764 108.800 -0.115 0.000 2.136 26 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.242 26 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.242 26 G C 0.158 174.929 174.900 -0.215 0.000 0.989 26 G CA 0.144 45.169 45.100 -0.124 0.000 0.682 26 G HN 1.044 nan 8.290 nan 0.000 0.522 27 T N 0.945 115.362 114.554 -0.228 0.000 2.899 27 T HA 0.604 4.953 4.350 -0.002 0.000 0.284 27 T C 0.593 175.244 174.700 -0.081 0.000 1.004 27 T CA -0.343 61.589 62.100 -0.279 0.000 1.043 27 T CB 1.043 69.635 68.868 -0.459 0.000 1.013 27 T HN 0.315 nan 8.240 nan 0.000 0.518 28 H N 0.661 119.759 119.070 0.046 0.000 2.748 28 H HA 0.235 4.790 4.556 -0.002 0.000 0.288 28 H C 1.280 176.709 175.328 0.169 0.000 1.539 28 H CA -1.109 54.990 56.048 0.085 0.000 1.577 28 H CB 0.046 29.850 29.762 0.071 0.000 1.721 28 H HN 0.732 nan 8.280 nan 0.000 0.869 29 D N -0.801 119.777 120.400 0.296 0.000 2.133 29 D HA -0.192 4.447 4.640 -0.002 0.000 0.195 29 D C 0.298 176.772 176.300 0.290 0.000 0.997 29 D CA 1.447 55.587 54.000 0.234 0.000 0.840 29 D CB 0.025 40.915 40.800 0.150 0.000 0.947 29 D HN 0.518 nan 8.370 nan 0.000 0.452 30 H N -1.217 117.958 119.070 0.175 0.000 2.511 30 H HA 0.398 4.953 4.556 -0.002 0.000 0.328 30 H C -1.282 174.154 175.328 0.181 0.000 1.044 30 H CA -1.068 55.035 56.048 0.093 0.000 1.212 30 H CB 0.675 30.474 29.762 0.061 0.000 1.428 30 H HN 0.148 nan 8.280 nan 0.000 0.483 31 Y N 2.724 123.072 120.300 0.080 0.000 2.670 31 Y HA 0.414 4.962 4.550 -0.002 0.000 0.334 31 Y C -1.728 174.159 175.900 -0.022 0.000 1.185 31 Y CA -1.514 56.542 58.100 -0.073 0.000 1.053 31 Y CB 1.547 39.982 38.460 -0.042 0.000 1.298 31 Y HN 0.542 nan 8.280 nan 0.000 0.459 32 M N 2.842 122.505 119.600 0.105 0.000 2.464 32 M HA 0.673 5.152 4.480 -0.002 0.000 0.308 32 M C -2.343 174.040 176.300 0.138 0.000 1.127 32 M CA -0.795 54.536 55.300 0.052 0.000 0.913 32 M CB 2.107 34.717 32.600 0.017 0.000 1.689 32 M HN 0.795 nan 8.290 nan 0.000 0.445 33 L N 3.537 124.817 121.223 0.095 0.000 2.322 33 L HA 0.583 4.921 4.340 -0.002 0.000 0.281 33 L C -0.755 176.091 176.870 -0.041 0.000 1.014 33 L CA -0.600 54.249 54.840 0.016 0.000 0.815 33 L CB 1.971 44.053 42.059 0.039 0.000 1.247 33 L HN 0.733 nan 8.230 nan 0.000 0.421 34 E N 2.085 122.210 120.200 -0.125 0.000 2.266 34 E HA 0.352 4.701 4.350 -0.002 0.000 0.268 34 E C -1.742 174.657 176.600 -0.335 0.000 0.879 34 E CA -0.650 55.648 56.400 -0.169 0.000 0.762 34 E CB 2.492 32.120 29.700 -0.120 0.000 1.199 34 E HN 0.365 nan 8.360 nan 0.000 0.422 35 W N 2.233 123.343 121.300 -0.316 0.000 2.520 35 W HA 0.493 5.152 4.660 -0.002 0.000 0.323 35 W C -0.630 175.611 176.519 -0.463 0.000 1.062 35 W CA -0.371 56.858 57.345 -0.192 0.000 1.215 35 W CB 0.963 30.360 29.460 -0.104 0.000 1.340 35 W HN 0.406 nan 8.180 nan 0.000 0.516 36 F N 2.152 122.251 119.950 0.248 0.000 2.599 36 F HA 0.542 5.068 4.527 -0.001 0.000 0.311 36 F C -0.049 175.801 175.800 0.083 0.000 1.076 36 F CA -1.197 56.870 58.000 0.113 0.000 0.937 36 F CB 1.028 40.051 39.000 0.038 0.000 1.282 36 F HN -0.131 nan 8.300 nan 0.000 0.460 37 L N 0.837 122.160 121.223 0.167 0.000 2.439 37 L HA 0.689 5.028 4.340 -0.002 0.000 0.259 37 L C 0.131 177.016 176.870 0.025 0.000 1.129 37 L CA -0.263 54.560 54.840 -0.028 0.000 0.803 37 L CB 1.607 43.609 42.059 -0.095 0.000 1.161 37 L HN 0.676 nan 8.230 nan 0.000 0.462 38 T N -0.494 114.028 114.554 -0.053 0.000 2.853 38 T HA 0.472 4.820 4.350 -0.002 0.000 0.311 38 T C -1.731 172.939 174.700 -0.050 0.000 1.307 38 T CA -0.673 61.407 62.100 -0.034 0.000 1.019 38 T CB 1.670 70.521 68.868 -0.028 0.000 1.264 38 T HN 0.806 nan 8.240 nan 0.000 0.497 39 D N 0.655 121.034 120.400 -0.035 0.000 2.758 39 D HA 0.377 5.016 4.640 -0.002 0.000 0.279 39 D C 1.390 177.676 176.300 -0.023 0.000 1.111 39 D CA -0.798 53.184 54.000 -0.030 0.000 1.109 39 D CB 0.543 41.328 40.800 -0.026 0.000 1.428 39 D HN 0.494 nan 8.370 nan 0.000 0.586 40 R N 0.088 120.577 120.500 -0.018 0.000 2.200 40 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 40 R C 1.326 177.615 176.300 -0.017 0.000 1.127 40 R CA 1.736 57.828 56.100 -0.015 0.000 0.989 40 R CB -1.201 29.093 30.300 -0.010 0.000 0.869 40 R HN 0.482 nan 8.270 nan 0.000 0.459 41 S N -0.192 115.497 115.700 -0.018 0.000 2.461 41 S HA 0.098 4.567 4.470 -0.002 0.000 0.228 41 S C 1.666 176.251 174.600 -0.026 0.000 1.005 41 S CA 0.632 58.820 58.200 -0.019 0.000 0.942 41 S CB -0.137 63.053 63.200 -0.016 0.000 0.776 41 S HN 0.633 nan 8.310 nan 0.000 0.514 42 G N 1.199 109.980 108.800 -0.032 0.000 2.184 42 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.264 42 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.264 42 G C 0.362 175.229 174.900 -0.054 0.000 0.975 42 G CA 0.168 45.240 45.100 -0.046 0.000 0.642 42 G HN 1.417 nan 8.290 nan 0.000 0.536 43 A N -0.135 122.663 122.820 -0.036 0.000 2.561 43 A HA 0.547 4.866 4.320 -0.002 0.000 0.234 43 A C 0.873 178.442 177.584 -0.025 0.000 1.055 43 A CA 0.934 52.954 52.037 -0.028 0.000 0.756 43 A CB 0.122 19.116 19.000 -0.010 0.000 0.986 43 A HN 0.590 nan 8.150 nan 0.000 0.505 44 R N 2.213 122.704 120.500 -0.015 0.000 2.585 44 R HA 0.267 4.605 4.340 -0.002 0.000 0.278 44 R C -2.865 173.554 176.300 0.199 0.000 1.663 44 R CA -1.467 54.653 56.100 0.032 0.000 1.592 44 R CB 1.003 31.183 30.300 -0.200 0.000 1.200 44 R HN 0.488 nan 8.270 nan 0.000 0.611 45 P HA -0.026 nan 4.420 nan 0.000 0.263 45 P C -0.415 176.997 177.300 0.185 0.000 1.195 45 P CA 0.151 63.333 63.100 0.136 0.000 0.762 45 P CB 0.567 32.312 31.700 0.075 0.000 0.799 46 R N 2.848 123.405 120.500 0.094 0.000 2.389 46 R HA 0.211 4.550 4.340 -0.002 0.000 0.295 46 R C 1.073 177.332 176.300 -0.068 0.000 1.075 46 R CA -0.183 55.835 56.100 -0.136 0.000 1.005 46 R CB 0.428 30.555 30.300 -0.287 0.000 0.987 46 R HN 0.549 nan 8.270 nan 0.000 0.452 47 L N 1.523 122.674 121.223 -0.120 0.000 2.362 47 L HA 0.346 4.685 4.340 -0.002 0.000 0.204 47 L C 0.534 177.398 176.870 -0.009 0.000 1.060 47 L CA 0.242 55.011 54.840 -0.119 0.000 0.827 47 L CB 0.329 42.199 42.059 -0.315 0.000 1.027 47 L HN 0.656 nan 8.230 nan 0.000 0.474 48 A N -1.080 121.781 122.820 0.068 0.000 2.597 48 A HA 0.706 5.025 4.320 -0.002 0.000 0.292 48 A C -1.222 176.449 177.584 0.145 0.000 1.057 48 A CA -0.366 51.721 52.037 0.083 0.000 0.674 48 A CB 1.460 20.473 19.000 0.022 0.000 1.278 48 A HN -0.094 nan 8.150 nan 0.000 0.416 49 S N -0.423 115.335 115.700 0.097 0.000 2.547 49 S HA 0.836 5.305 4.470 -0.002 0.000 0.281 49 S C -0.512 174.130 174.600 0.070 0.000 1.118 49 S CA 0.063 58.330 58.200 0.111 0.000 0.947 49 S CB 1.794 65.112 63.200 0.196 0.000 1.053 49 S HN 1.958 nan 8.310 nan 0.000 0.482 50 A N 2.124 124.988 122.820 0.074 0.000 2.374 50 A HA 0.767 5.086 4.320 -0.002 0.000 0.305 50 A C -0.799 176.792 177.584 0.010 0.000 1.053 50 A CA -0.627 51.438 52.037 0.047 0.000 0.726 50 A CB 1.179 20.229 19.000 0.084 0.000 1.229 50 A HN 0.765 nan 8.150 nan 0.000 0.431 51 E N 2.235 122.427 120.200 -0.012 0.000 2.187 51 E HA 0.648 4.997 4.350 -0.002 0.000 0.268 51 E C -1.414 175.129 176.600 -0.096 0.000 0.896 51 E CA -0.611 55.772 56.400 -0.029 0.000 0.766 51 E CB 1.062 30.794 29.700 0.053 0.000 1.142 51 E HN 0.580 nan 8.360 nan 0.000 0.408 52 M N 3.455 122.912 119.600 -0.239 0.000 2.243 52 M HA 0.263 4.742 4.480 -0.002 0.000 0.324 52 M C -1.308 174.902 176.300 -0.149 0.000 1.031 52 M CA -0.254 54.866 55.300 -0.300 0.000 0.949 52 M CB 1.942 34.153 32.600 -0.650 0.000 1.615 52 M HN 0.360 nan 8.290 nan 0.000 0.430 53 Q N 1.955 121.683 119.800 -0.119 0.000 2.309 53 Q HA 0.664 5.002 4.340 -0.002 0.000 0.254 53 Q C 0.242 176.196 176.000 -0.077 0.000 0.938 53 Q CA -0.504 55.230 55.803 -0.115 0.000 0.789 53 Q CB 1.381 29.901 28.738 -0.364 0.000 1.313 53 Q HN 0.887 nan 8.270 nan 0.000 0.438 54 G N 2.908 111.696 108.800 -0.021 0.000 2.686 54 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.329 54 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.329 54 G C 0.390 175.283 174.900 -0.012 0.000 1.187 54 G CA 0.558 45.654 45.100 -0.007 0.000 0.965 54 G HN 0.676 nan 8.290 nan 0.000 0.549 55 S N 1.861 117.548 115.700 -0.023 0.000 2.526 55 S HA 0.522 4.991 4.470 -0.002 0.000 0.245 55 S C -0.026 174.558 174.600 -0.027 0.000 1.103 55 S CA 0.437 58.627 58.200 -0.017 0.000 1.095 55 S CB 0.450 63.643 63.200 -0.012 0.000 0.826 55 S HN 0.604 nan 8.310 nan 0.000 0.468 56 E N 1.214 121.390 120.200 -0.040 0.000 2.335 56 E HA 0.422 4.770 4.350 -0.002 0.000 0.280 56 E C -1.982 174.587 176.600 -0.052 0.000 0.918 56 E CA -0.668 55.706 56.400 -0.044 0.000 0.765 56 E CB 1.640 31.307 29.700 -0.054 0.000 1.218 56 E HN 0.193 nan 8.360 nan 0.000 0.425 57 L N 3.485 124.685 121.223 -0.039 0.000 2.341 57 L HA 0.438 4.777 4.340 -0.002 0.000 0.278 57 L C -1.090 175.762 176.870 -0.030 0.000 1.005 57 L CA -0.190 54.627 54.840 -0.039 0.000 0.818 57 L CB 1.665 43.711 42.059 -0.023 0.000 1.259 57 L HN 0.565 nan 8.230 nan 0.000 0.418 58 Q N 4.169 123.953 119.800 -0.028 0.000 2.333 58 Q HA 0.695 5.033 4.340 -0.002 0.000 0.267 58 Q C -2.067 173.927 176.000 -0.010 0.000 1.012 58 Q CA -0.723 55.070 55.803 -0.017 0.000 0.824 58 Q CB 2.090 30.823 28.738 -0.009 0.000 1.290 58 Q HN 0.616 nan 8.270 nan 0.000 0.449 59 V N 2.816 122.719 119.914 -0.017 0.000 2.709 59 V HA 0.542 4.661 4.120 -0.002 0.000 0.308 59 V C -0.761 175.296 176.094 -0.061 0.000 1.062 59 V CA -0.561 61.724 62.300 -0.025 0.000 0.901 59 V CB 2.362 34.172 31.823 -0.021 0.000 1.003 59 V HN 0.892 nan 8.190 nan 0.000 0.425 60 T N 5.588 120.072 114.554 -0.116 0.000 2.890 60 T HA 0.512 4.861 4.350 -0.002 0.000 0.295 60 T C -0.376 174.050 174.700 -0.458 0.000 0.993 60 T CA -0.568 61.383 62.100 -0.247 0.000 0.979 60 T CB 1.157 69.883 68.868 -0.237 0.000 0.967 60 T HN 0.350 nan 8.240 nan 0.000 0.441 61 M N 3.118 122.515 119.600 -0.340 0.000 2.250 61 M HA 0.344 4.823 4.480 -0.002 0.000 0.344 61 M C 0.866 176.926 176.300 -0.399 0.000 1.150 61 M CA -0.220 54.909 55.300 -0.285 0.000 1.147 61 M CB 0.451 32.992 32.600 -0.097 0.000 1.498 61 M HN 0.662 nan 8.290 nan 0.000 0.461 62 H N -0.954 118.113 119.070 -0.005 0.000 3.255 62 H HA 0.141 4.696 4.556 -0.001 0.000 0.256 62 H C -0.344 174.996 175.328 0.019 0.000 1.049 62 H CA -0.209 55.837 56.048 -0.004 0.000 1.202 62 H CB 0.516 30.258 29.762 -0.034 0.000 1.497 62 H HN 0.661 nan 8.280 nan 0.000 0.503 63 D N 1.499 121.982 120.400 0.138 0.000 2.449 63 D HA -0.008 4.631 4.640 -0.002 0.000 0.236 63 D C 0.837 177.214 176.300 0.128 0.000 1.149 63 D CA 1.110 55.201 54.000 0.152 0.000 0.878 63 D CB 0.928 41.891 40.800 0.271 0.000 1.198 63 D HN 0.279 nan 8.370 nan 0.000 0.446 64 T N -0.368 114.253 114.554 0.112 0.000 3.328 64 T HA 0.213 4.562 4.350 -0.002 0.000 0.297 64 T C 1.215 175.952 174.700 0.061 0.000 0.882 64 T CA -0.170 61.977 62.100 0.079 0.000 0.906 64 T CB -0.006 68.902 68.868 0.067 0.000 1.210 64 T HN 0.602 nan 8.240 nan 0.000 0.631 65 R N 1.018 121.555 120.500 0.062 0.000 2.299 65 R HA -0.214 4.125 4.340 -0.002 0.000 0.153 65 R C 1.196 177.536 176.300 0.066 0.000 0.885 65 R CA 1.722 57.870 56.100 0.080 0.000 1.883 65 R CB -2.054 28.319 30.300 0.120 0.000 0.864 65 R HN 1.183 nan 8.270 nan 0.000 0.666 66 G N 2.199 111.034 108.800 0.059 0.000 2.372 66 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.290 66 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.290 66 G C -0.057 174.835 174.900 -0.014 0.000 0.965 66 G CA 1.023 46.138 45.100 0.024 0.000 1.263 66 G HN 0.529 nan 8.290 nan 0.000 0.498 67 R N -0.130 120.339 120.500 -0.053 0.000 2.543 67 R HA 0.465 4.803 4.340 -0.002 0.000 0.277 67 R C 0.169 176.381 176.300 -0.146 0.000 1.074 67 R CA 0.397 56.400 56.100 -0.162 0.000 1.076 67 R CB 0.578 30.609 30.300 -0.449 0.000 0.993 67 R HN 0.358 nan 8.270 nan 0.000 0.459 68 S N 5.387 121.009 115.700 -0.130 0.000 2.659 68 S HA 0.468 4.937 4.470 -0.002 0.000 0.312 68 S C -2.361 172.174 174.600 -0.108 0.000 1.114 68 S CA -1.508 56.631 58.200 -0.100 0.000 1.063 68 S CB 1.347 64.509 63.200 -0.063 0.000 0.996 68 S HN 0.554 nan 8.310 nan 0.000 0.478 69 P HA 0.380 nan 4.420 nan 0.000 0.272 69 P C -2.831 174.374 177.300 -0.159 0.000 1.240 69 P CA -1.391 61.645 63.100 -0.105 0.000 0.791 69 P CB -0.714 30.936 31.700 -0.084 0.000 0.978 70 P HA 0.040 nan 4.420 nan 0.000 0.269 70 P C -0.311 176.899 177.300 -0.150 0.000 1.217 70 P CA 0.303 63.327 63.100 -0.126 0.000 0.783 70 P CB -0.029 31.650 31.700 -0.036 0.000 0.898 71 Y N 0.189 120.464 120.300 -0.042 0.000 2.607 71 Y HA 0.107 4.656 4.550 -0.002 0.000 0.348 71 Y C 1.365 177.215 175.900 -0.084 0.000 1.261 71 Y CA 0.892 58.948 58.100 -0.074 0.000 1.480 71 Y CB 0.072 38.487 38.460 -0.075 0.000 1.358 71 Y HN 0.344 nan 8.280 nan 0.000 0.630 72 Q N 1.213 121.049 119.800 0.059 0.000 2.495 72 Q HA 0.689 5.028 4.340 -0.002 0.000 0.287 72 Q C -1.549 174.417 176.000 -0.055 0.000 1.078 72 Q CA -1.040 54.760 55.803 -0.004 0.000 0.793 72 Q CB 2.556 31.280 28.738 -0.023 0.000 1.459 72 Q HN 0.472 nan 8.270 nan 0.000 0.422 73 L N 1.320 122.516 121.223 -0.045 0.000 2.334 73 L HA 0.472 4.811 4.340 -0.002 0.000 0.273 73 L C -0.322 176.538 176.870 -0.017 0.000 1.013 73 L CA -0.993 53.820 54.840 -0.045 0.000 0.816 73 L CB 1.385 43.448 42.059 0.007 0.000 1.278 73 L HN 0.780 nan 8.230 nan 0.000 0.431 74 D N -0.322 120.076 120.400 -0.003 0.000 2.478 74 D HA 0.052 4.691 4.640 -0.002 0.000 0.274 74 D C 0.988 177.307 176.300 0.031 0.000 1.234 74 D CA -0.282 53.724 54.000 0.010 0.000 1.069 74 D CB 0.594 41.400 40.800 0.010 0.000 1.113 74 D HN 0.476 nan 8.370 nan 0.000 0.571 75 S N -1.638 114.080 115.700 0.029 0.000 2.515 75 S HA -0.151 4.317 4.470 -0.002 0.000 0.231 75 S C 1.208 175.839 174.600 0.052 0.000 0.987 75 S CA 0.571 58.790 58.200 0.032 0.000 0.936 75 S CB -0.561 62.653 63.200 0.024 0.000 0.766 75 S HN 0.561 nan 8.310 nan 0.000 0.528 76 Q N 0.468 120.313 119.800 0.074 0.000 2.247 76 Q HA 0.384 4.723 4.340 -0.002 0.000 0.204 76 Q C 1.115 177.207 176.000 0.153 0.000 0.872 76 Q CA 0.171 56.040 55.803 0.110 0.000 0.951 76 Q CB 0.422 29.227 28.738 0.111 0.000 1.099 76 Q HN 0.704 nan 8.270 nan 0.000 0.501 77 G N 1.693 110.579 108.800 0.142 0.000 2.143 77 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.249 77 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.249 77 G C -0.001 175.119 174.900 0.366 0.000 0.981 77 G CA -0.219 45.010 45.100 0.214 0.000 0.665 77 G HN 0.217 nan 8.290 nan 0.000 0.528 78 R N -0.774 119.877 120.500 0.251 0.000 2.531 78 R HA 0.557 4.896 4.340 -0.002 0.000 0.273 78 R C 0.176 176.403 176.300 -0.122 0.000 1.070 78 R CA -0.810 55.441 56.100 0.253 0.000 1.112 78 R CB 0.906 31.299 30.300 0.155 0.000 1.049 78 R HN 0.178 nan 8.270 nan 0.000 0.508 79 L N 2.799 123.628 121.223 -0.656 0.000 2.313 79 L HA 0.181 4.520 4.340 -0.002 0.000 0.282 79 L C -0.891 175.694 176.870 -0.476 0.000 1.092 79 L CA 0.061 54.336 54.840 -0.942 0.000 0.831 79 L CB 1.312 42.276 42.059 -1.824 0.000 1.159 79 L HN 0.266 nan 8.230 nan 0.000 0.442 80 V N 7.011 126.759 119.914 -0.276 0.000 2.370 80 V HA 0.347 4.466 4.120 -0.002 0.000 0.283 80 V C -0.298 175.731 176.094 -0.109 0.000 1.023 80 V CA -0.484 61.720 62.300 -0.159 0.000 0.857 80 V CB 1.395 33.161 31.823 -0.096 0.000 0.985 80 V HN 0.493 nan 8.190 nan 0.000 0.443 81 L N 5.337 126.490 121.223 -0.116 0.000 2.313 81 L HA 0.658 4.997 4.340 -0.002 0.000 0.273 81 L C 0.628 177.449 176.870 -0.082 0.000 1.028 81 L CA 0.068 54.856 54.840 -0.088 0.000 0.871 81 L CB 1.259 43.265 42.059 -0.089 0.000 1.242 81 L HN 0.704 nan 8.230 nan 0.000 0.434 82 A N 2.283 125.054 122.820 -0.082 0.000 2.388 82 A HA 0.471 4.790 4.320 -0.002 0.000 0.257 82 A C 0.452 177.996 177.584 -0.067 0.000 1.095 82 A CA -0.152 51.846 52.037 -0.067 0.000 0.791 82 A CB -0.119 18.844 19.000 -0.062 0.000 1.029 82 A HN 0.798 nan 8.150 nan 0.000 0.489 83 E N -0.492 119.680 120.200 -0.047 0.000 2.393 83 E HA -0.169 4.180 4.350 -0.002 0.000 0.169 83 E C 0.286 176.863 176.600 -0.039 0.000 1.591 83 E CA 0.238 56.615 56.400 -0.039 0.000 0.661 83 E CB -1.672 28.002 29.700 -0.043 0.000 1.097 83 E HN 1.165 nan 8.360 nan 0.000 0.356 84 A N 2.533 125.338 122.820 -0.024 0.000 2.498 84 A HA 0.264 4.582 4.320 -0.002 0.000 0.239 84 A C 0.461 178.043 177.584 -0.003 0.000 1.068 84 A CA 0.420 52.451 52.037 -0.011 0.000 0.766 84 A CB 0.428 19.433 19.000 0.009 0.000 1.003 84 A HN 0.386 nan 8.150 nan 0.000 0.497 85 Q N 1.102 120.902 119.800 -0.000 0.000 2.496 85 Q HA 0.493 4.832 4.340 -0.002 0.000 0.286 85 Q C 0.667 176.672 176.000 0.008 0.000 1.103 85 Q CA -0.754 55.047 55.803 -0.002 0.000 0.813 85 Q CB 1.506 30.235 28.738 -0.016 0.000 1.444 85 Q HN 0.468 nan 8.270 nan 0.000 0.443 86 V N 1.300 121.214 119.914 -0.001 0.000 2.469 86 V HA -0.165 3.953 4.120 -0.002 0.000 0.251 86 V C 1.572 177.671 176.094 0.008 0.000 1.064 86 V CA 2.757 65.053 62.300 -0.006 0.000 1.066 86 V CB -0.770 31.043 31.823 -0.017 0.000 0.667 86 V HN 1.002 nan 8.190 nan 0.000 0.461 87 G N -0.872 107.936 108.800 0.013 0.000 2.501 87 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.220 87 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.220 87 G C 1.136 176.075 174.900 0.064 0.000 1.114 87 G CA 0.883 45.999 45.100 0.027 0.000 0.757 87 G HN 0.601 nan 8.290 nan 0.000 0.559 88 D N -0.038 120.415 120.400 0.088 0.000 2.340 88 D HA 0.011 4.650 4.640 -0.002 0.000 0.220 88 D C 0.848 177.278 176.300 0.218 0.000 1.039 88 D CA 0.077 54.193 54.000 0.194 0.000 0.866 88 D CB 0.241 41.144 40.800 0.171 0.000 0.913 88 D HN 0.478 nan 8.370 nan 0.000 0.523 89 E N 2.025 122.288 120.200 0.106 0.000 2.081 89 E HA 0.113 4.462 4.350 -0.002 0.000 0.270 89 E C 0.150 176.783 176.600 0.054 0.000 1.180 89 E CA -0.085 56.363 56.400 0.080 0.000 0.926 89 E CB 0.149 29.847 29.700 -0.002 0.000 1.035 89 E HN 0.156 nan 8.360 nan 0.000 0.418 90 R N 2.469 123.017 120.500 0.080 0.000 2.888 90 R HA 0.301 4.639 4.340 -0.002 0.000 0.277 90 R C -1.497 174.774 176.300 -0.048 0.000 0.981 90 R CA -1.020 55.054 56.100 -0.045 0.000 0.841 90 R CB 0.354 30.555 30.300 -0.166 0.000 1.405 90 R HN 0.149 nan 8.270 nan 0.000 0.472 91 D N 0.385 120.704 120.400 -0.134 0.000 2.175 91 D HA 0.410 5.049 4.640 -0.002 0.000 0.248 91 D C -1.004 175.199 176.300 -0.161 0.000 1.047 91 D CA 0.124 54.114 54.000 -0.018 0.000 0.883 91 D CB 1.126 41.934 40.800 0.013 0.000 1.180 91 D HN 0.280 nan 8.370 nan 0.000 0.438 92 Y N -0.083 120.311 120.300 0.157 0.000 2.376 92 Y HA 0.395 4.944 4.550 -0.002 0.000 0.340 92 Y C -0.014 176.041 175.900 0.259 0.000 0.965 92 Y CA -1.036 57.212 58.100 0.247 0.000 1.078 92 Y CB 1.878 40.524 38.460 0.310 0.000 1.193 92 Y HN -0.011 nan 8.280 nan 0.000 0.452 93 V N 2.752 122.897 119.914 0.384 0.000 2.435 93 V HA 0.333 4.452 4.120 -0.002 0.000 0.290 93 V C -0.435 175.724 176.094 0.108 0.000 1.030 93 V CA -0.911 61.516 62.300 0.212 0.000 0.881 93 V CB 1.511 33.408 31.823 0.123 0.000 0.983 93 V HN 0.940 nan 8.190 nan 0.000 0.445 94 c N 6.114 124.576 118.600 -0.231 0.000 2.303 94 c HA 0.799 5.368 4.570 -0.002 0.000 0.326 94 c C -0.172 173.763 174.090 -0.259 0.000 1.285 94 c CA -0.162 55.787 56.329 -0.633 0.000 1.675 94 c CB 0.354 42.200 42.510 -1.108 0.000 2.289 94 c HN 0.732 nan 8.230 nan 0.000 0.512 95 V N 6.822 126.651 119.914 -0.142 0.000 2.448 95 V HA 0.498 4.616 4.120 -0.002 0.000 0.295 95 V C -0.057 175.999 176.094 -0.063 0.000 1.025 95 V CA -0.488 61.784 62.300 -0.047 0.000 0.859 95 V CB 1.484 33.357 31.823 0.083 0.000 0.988 95 V HN 0.740 nan 8.190 nan 0.000 0.431 96 V N 6.979 126.852 119.914 -0.069 0.000 2.398 96 V HA 0.598 4.716 4.120 -0.002 0.000 0.286 96 V C -0.092 175.988 176.094 -0.022 0.000 1.026 96 V CA -0.464 61.814 62.300 -0.038 0.000 0.868 96 V CB 1.368 33.138 31.823 -0.088 0.000 0.982 96 V HN 0.918 nan 8.190 nan 0.000 0.443 97 R N 5.411 125.921 120.500 0.016 0.000 2.265 97 R HA 0.699 5.038 4.340 -0.002 0.000 0.328 97 R C 0.113 176.414 176.300 0.001 0.000 0.969 97 R CA 0.100 56.197 56.100 -0.005 0.000 0.832 97 R CB 1.808 32.105 30.300 -0.004 0.000 1.139 97 R HN 0.819 nan 8.270 nan 0.000 0.457 98 A N 2.576 125.374 122.820 -0.036 0.000 2.631 98 A HA 0.449 4.767 4.320 -0.002 0.000 0.294 98 A C 0.924 178.475 177.584 -0.055 0.000 1.156 98 A CA 0.105 52.116 52.037 -0.043 0.000 0.963 98 A CB 0.133 19.059 19.000 -0.123 0.000 1.202 98 A HN 0.967 nan 8.150 nan 0.000 0.523 99 G N 0.280 109.051 108.800 -0.049 0.000 2.556 99 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.283 99 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.283 99 G C 1.469 176.373 174.900 0.007 0.000 1.177 99 G CA 0.931 46.021 45.100 -0.017 0.000 0.978 99 G HN 1.577 nan 8.290 nan 0.000 0.554 100 A N -0.292 122.566 122.820 0.065 0.000 2.024 100 A HA 0.287 4.606 4.320 -0.002 0.000 0.220 100 A C 2.849 180.458 177.584 0.041 0.000 1.164 100 A CA 3.255 55.340 52.037 0.079 0.000 0.643 100 A CB -0.819 18.266 19.000 0.143 0.000 0.806 100 A HN 2.266 nan 8.150 nan 0.000 0.451 101 A N -1.742 121.048 122.820 -0.051 0.000 2.167 101 A HA 0.450 4.769 4.320 -0.002 0.000 0.214 101 A C 1.552 179.060 177.584 -0.126 0.000 1.151 101 A CA 1.465 53.384 52.037 -0.196 0.000 0.735 101 A CB -0.885 17.778 19.000 -0.561 0.000 0.802 101 A HN 2.089 nan 8.150 nan 0.000 0.467 102 G N -2.225 106.526 108.800 -0.081 0.000 2.472 102 G HA2 0.124 4.082 3.960 -0.002 0.000 0.205 102 G HA3 0.124 4.082 3.960 -0.002 0.000 0.205 102 G C -0.337 174.522 174.900 -0.068 0.000 1.270 102 G CA -0.374 44.689 45.100 -0.063 0.000 0.974 102 G HN 0.871 nan 8.290 nan 0.000 0.542 103 T N -0.123 114.394 114.554 -0.062 0.000 2.906 103 T HA 0.968 5.317 4.350 -0.002 0.000 0.295 103 T C 0.055 174.715 174.700 -0.067 0.000 1.075 103 T CA 0.518 62.582 62.100 -0.060 0.000 1.005 103 T CB 1.731 70.570 68.868 -0.047 0.000 1.136 103 T HN 2.261 nan 8.240 nan 0.000 0.498 104 A N 1.608 124.385 122.820 -0.072 0.000 2.609 104 A HA 0.873 5.192 4.320 -0.002 0.000 0.291 104 A C -1.431 176.106 177.584 -0.077 0.000 1.096 104 A CA -1.022 50.971 52.037 -0.073 0.000 0.684 104 A CB 1.617 20.569 19.000 -0.079 0.000 1.282 104 A HN 0.951 nan 8.150 nan 0.000 0.412 105 E N -0.331 119.824 120.200 -0.074 0.000 2.429 105 E HA 0.836 5.184 4.350 -0.002 0.000 0.276 105 E C -0.759 175.801 176.600 -0.067 0.000 0.953 105 E CA -0.857 55.494 56.400 -0.081 0.000 0.787 105 E CB 2.181 31.830 29.700 -0.084 0.000 1.307 105 E HN 1.785 nan 8.360 nan 0.000 0.458 106 A N 0.891 123.672 122.820 -0.065 0.000 2.566 106 A HA 0.631 4.950 4.320 -0.002 0.000 0.297 106 A C -1.085 176.500 177.584 0.003 0.000 1.059 106 A CA -0.705 51.314 52.037 -0.030 0.000 0.691 106 A CB 2.095 21.078 19.000 -0.029 0.000 1.282 106 A HN 0.478 nan 8.150 nan 0.000 0.401 107 T N 1.230 115.806 114.554 0.036 0.000 2.856 107 T HA 0.763 5.112 4.350 -0.002 0.000 0.283 107 T C -0.104 174.667 174.700 0.118 0.000 1.008 107 T CA 0.172 62.325 62.100 0.087 0.000 0.997 107 T CB 1.663 70.566 68.868 0.059 0.000 0.992 107 T HN 1.571 nan 8.240 nan 0.000 0.454 108 A N 2.422 125.357 122.820 0.191 0.000 2.386 108 A HA 0.819 5.137 4.320 -0.002 0.000 0.311 108 A C -0.452 177.272 177.584 0.234 0.000 1.068 108 A CA -0.904 51.250 52.037 0.196 0.000 0.743 108 A CB 1.283 20.415 19.000 0.220 0.000 1.258 108 A HN 0.675 nan 8.150 nan 0.000 0.429 109 R N 1.346 121.952 120.500 0.176 0.000 2.297 109 R HA 0.567 4.906 4.340 -0.002 0.000 0.308 109 R C -1.281 175.135 176.300 0.194 0.000 1.029 109 R CA -0.385 55.822 56.100 0.177 0.000 0.929 109 R CB 0.680 31.048 30.300 0.112 0.000 1.046 109 R HN 0.636 nan 8.270 nan 0.000 0.461 110 L N 4.496 125.871 121.223 0.253 0.000 2.287 110 L HA 0.527 4.866 4.340 -0.002 0.000 0.287 110 L C -1.286 175.670 176.870 0.142 0.000 1.022 110 L CA -0.182 54.776 54.840 0.197 0.000 0.814 110 L CB 1.247 43.437 42.059 0.218 0.000 1.217 110 L HN 0.656 nan 8.230 nan 0.000 0.420 111 N N 3.809 122.573 118.700 0.108 0.000 2.399 111 N HA 0.553 5.292 4.740 -0.002 0.000 0.295 111 N C -1.272 174.237 175.510 -0.002 0.000 1.048 111 N CA -0.338 52.711 53.050 -0.002 0.000 0.886 111 N CB 2.404 40.864 38.487 -0.044 0.000 1.185 111 N HN 0.356 nan 8.380 nan 0.000 0.487 112 V N 2.822 122.651 119.914 -0.142 0.000 2.495 112 V HA 0.501 4.619 4.120 -0.002 0.000 0.298 112 V C -0.719 175.265 176.094 -0.183 0.000 1.031 112 V CA -0.659 61.624 62.300 -0.028 0.000 0.871 112 V CB 0.846 32.672 31.823 0.004 0.000 0.988 112 V HN 0.445 nan 8.190 nan 0.000 0.432 113 F N 2.777 122.745 119.950 0.029 0.000 2.458 113 F HA 0.777 5.303 4.527 -0.002 0.000 0.336 113 F C 0.442 176.252 175.800 0.018 0.000 1.114 113 F CA -0.502 57.518 58.000 0.033 0.000 0.987 113 F CB 1.931 40.957 39.000 0.042 0.000 1.130 113 F HN 0.540 nan 8.300 nan 0.000 0.458 114 A N 4.056 126.958 122.820 0.136 0.000 2.335 114 A HA 0.472 4.791 4.320 -0.002 0.000 0.304 114 A C -0.633 176.955 177.584 0.007 0.000 1.118 114 A CA -0.918 51.151 52.037 0.054 0.000 0.757 114 A CB 0.932 19.937 19.000 0.008 0.000 1.188 114 A HN 0.751 nan 8.150 nan 0.000 0.460 115 K N 3.982 124.338 120.400 -0.074 0.000 2.368 115 K HA 0.333 4.652 4.320 -0.002 0.000 0.282 115 K C -2.268 174.154 176.600 -0.298 0.000 1.035 115 K CA -1.218 54.866 56.287 -0.338 0.000 0.973 115 K CB 0.433 32.723 32.500 -0.350 0.000 0.957 115 K HN 0.407 nan 8.250 nan 0.000 0.474 116 P HA 0.012 nan 4.420 nan 0.000 0.273 116 P C -0.848 176.349 177.300 -0.172 0.000 1.250 116 P CA -0.132 62.857 63.100 -0.186 0.000 0.793 116 P CB 0.486 32.109 31.700 -0.128 0.000 1.011 117 E N -0.277 119.863 120.200 -0.099 0.000 2.392 117 E HA 0.343 4.692 4.350 -0.002 0.000 0.256 117 E C 0.158 176.716 176.600 -0.070 0.000 1.145 117 E CA -0.681 55.674 56.400 -0.076 0.000 0.929 117 E CB 0.183 29.854 29.700 -0.048 0.000 0.998 117 E HN 0.474 nan 8.360 nan 0.000 0.442 118 A N 1.804 124.592 122.820 -0.053 0.000 2.598 118 A HA -0.041 4.278 4.320 -0.002 0.000 0.239 118 A C 0.120 177.685 177.584 -0.032 0.000 1.032 118 A CA 0.290 52.304 52.037 -0.039 0.000 0.760 118 A CB -0.359 18.624 19.000 -0.028 0.000 0.946 118 A HN 0.487 nan 8.150 nan 0.000 0.512 119 T N 3.611 118.149 114.554 -0.027 0.000 2.888 119 T HA 0.277 4.626 4.350 -0.002 0.000 0.301 119 T C 0.144 174.832 174.700 -0.019 0.000 1.001 119 T CA 0.308 62.391 62.100 -0.027 0.000 1.147 119 T CB 0.236 69.085 68.868 -0.032 0.000 0.931 119 T HN 0.672 nan 8.240 nan 0.000 0.541 120 E N 1.244 121.433 120.200 -0.019 0.000 2.195 120 E HA 0.627 4.976 4.350 -0.002 0.000 0.271 120 E C -0.995 175.597 176.600 -0.013 0.000 0.923 120 E CA -0.858 55.535 56.400 -0.012 0.000 0.790 120 E CB 2.599 32.292 29.700 -0.011 0.000 1.155 120 E HN 0.289 nan 8.360 nan 0.000 0.402 121 V N 1.327 121.235 119.914 -0.010 0.000 2.876 121 V HA 0.488 4.606 4.120 -0.002 0.000 0.312 121 V C -1.226 174.808 176.094 -0.100 0.000 1.085 121 V CA -0.346 61.939 62.300 -0.025 0.000 0.945 121 V CB 2.217 34.059 31.823 0.033 0.000 1.017 121 V HN 0.609 nan 8.190 nan 0.000 0.428 122 S N 7.121 122.742 115.700 -0.131 0.000 2.539 122 S HA 0.616 5.085 4.470 -0.002 0.000 0.235 122 S C -2.786 171.650 174.600 -0.274 0.000 1.326 122 S CA -1.158 56.944 58.200 -0.163 0.000 1.183 122 S CB 1.163 64.313 63.200 -0.083 0.000 1.073 122 S HN 0.693 nan 8.310 nan 0.000 0.480 123 P HA 0.164 nan 4.420 nan 0.000 0.272 123 P C -0.597 176.558 177.300 -0.241 0.000 1.223 123 P CA -0.452 62.340 63.100 -0.513 0.000 0.784 123 P CB 0.354 31.709 31.700 -0.574 0.000 0.923 124 N N 2.042 120.622 118.700 -0.200 0.000 2.399 124 N HA 0.014 4.753 4.740 -0.002 0.000 0.259 124 N C 0.204 175.682 175.510 -0.052 0.000 1.160 124 N CA 0.320 53.293 53.050 -0.128 0.000 0.946 124 N CB -0.023 38.370 38.487 -0.157 0.000 1.156 124 N HN 0.213 nan 8.380 nan 0.000 0.489 125 K N 1.841 122.232 120.400 -0.015 0.000 2.358 125 K HA 0.173 4.492 4.320 -0.002 0.000 0.197 125 K C 1.382 178.078 176.600 0.159 0.000 1.025 125 K CA 0.091 56.420 56.287 0.071 0.000 1.104 125 K CB 0.705 33.232 32.500 0.044 0.000 0.855 125 K HN 0.589 nan 8.250 nan 0.000 0.531 126 G N 0.890 109.707 108.800 0.029 0.000 2.510 126 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.212 126 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.212 126 G C 1.399 176.047 174.900 -0.420 0.000 1.151 126 G CA 0.983 46.040 45.100 -0.072 0.000 0.817 126 G HN 0.349 nan 8.290 nan 0.000 0.534 127 T N -1.774 112.565 114.554 -0.357 0.000 3.058 127 T HA 0.419 4.767 4.350 -0.002 0.000 0.278 127 T C 0.685 175.212 174.700 -0.288 0.000 0.974 127 T CA -0.460 61.382 62.100 -0.431 0.000 0.893 127 T CB -0.098 68.639 68.868 -0.218 0.000 1.138 127 T HN 0.015 nan 8.240 nan 0.000 0.529 128 L N 2.473 123.635 121.223 -0.103 0.000 2.453 128 L HA 0.566 4.905 4.340 -0.002 0.000 0.272 128 L C 0.306 177.184 176.870 0.014 0.000 1.182 128 L CA -0.200 54.626 54.840 -0.025 0.000 0.858 128 L CB 0.977 43.032 42.059 -0.007 0.000 1.120 128 L HN 0.235 nan 8.230 nan 0.000 0.474 129 S N 0.873 116.532 115.700 -0.069 0.000 2.546 129 S HA 0.334 4.803 4.470 -0.002 0.000 0.272 129 S C 0.314 174.843 174.600 -0.118 0.000 1.140 129 S CA -0.825 57.291 58.200 -0.139 0.000 0.920 129 S CB 1.863 64.990 63.200 -0.122 0.000 1.083 129 S HN 0.403 nan 8.310 nan 0.000 0.476 130 V N 3.570 123.394 119.914 -0.151 0.000 3.510 130 V HA 0.183 4.301 4.120 -0.002 0.000 0.270 130 V C 1.169 177.253 176.094 -0.017 0.000 1.201 130 V CA 0.850 63.122 62.300 -0.046 0.000 1.166 130 V CB -1.101 30.732 31.823 0.016 0.000 0.825 130 V HN 0.868 nan 8.190 nan 0.000 0.484 131 M N -0.099 119.475 119.600 -0.044 0.000 2.333 131 M HA 0.432 4.910 4.480 -0.002 0.000 0.257 131 M C 0.486 176.779 176.300 -0.011 0.000 1.078 131 M CA -0.021 55.276 55.300 -0.006 0.000 1.005 131 M CB 0.097 32.706 32.600 0.014 0.000 1.444 131 M HN 0.371 nan 8.290 nan 0.000 0.496 132 E N 2.705 122.890 120.200 -0.025 0.000 2.200 132 E HA 0.102 4.451 4.350 -0.002 0.000 0.283 132 E C -0.805 175.791 176.600 -0.006 0.000 1.015 132 E CA -0.050 56.339 56.400 -0.020 0.000 0.819 132 E CB 0.803 30.482 29.700 -0.034 0.000 1.081 132 E HN 0.045 nan 8.360 nan 0.000 0.397 133 D N 3.694 124.095 120.400 0.001 0.000 2.631 133 D HA 0.199 4.838 4.640 -0.002 0.000 0.227 133 D C -1.406 174.902 176.300 0.013 0.000 1.146 133 D CA 0.023 54.028 54.000 0.008 0.000 1.009 133 D CB -0.569 40.237 40.800 0.009 0.000 1.057 133 D HN 0.408 nan 8.370 nan 0.000 0.509 134 S N -0.186 115.524 115.700 0.017 0.000 2.627 134 S HA 0.633 5.101 4.470 -0.002 0.000 0.268 134 S C -0.928 173.698 174.600 0.044 0.000 1.130 134 S CA -0.991 57.229 58.200 0.032 0.000 0.819 134 S CB 0.587 63.806 63.200 0.032 0.000 1.100 134 S HN 0.299 nan 8.310 nan 0.000 0.465 135 A N 1.160 124.028 122.820 0.081 0.000 2.350 135 A HA 0.561 4.880 4.320 -0.002 0.000 0.293 135 A C 0.210 177.864 177.584 0.116 0.000 1.231 135 A CA -0.319 51.776 52.037 0.097 0.000 0.883 135 A CB -0.340 18.765 19.000 0.176 0.000 1.133 135 A HN 0.668 nan 8.150 nan 0.000 0.533 136 Q N 1.031 120.846 119.800 0.025 0.000 2.205 136 Q HA 0.270 4.608 4.340 -0.002 0.000 0.249 136 Q C -0.198 175.695 176.000 -0.178 0.000 0.948 136 Q CA -0.548 55.242 55.803 -0.022 0.000 0.895 136 Q CB 1.613 30.303 28.738 -0.079 0.000 1.249 136 Q HN 0.819 nan 8.270 nan 0.000 0.458 137 E N 2.283 122.316 120.200 -0.278 0.000 2.104 137 E HA -0.015 4.334 4.350 -0.002 0.000 0.278 137 E C 0.290 176.584 176.600 -0.509 0.000 1.127 137 E CA -0.205 55.779 56.400 -0.694 0.000 0.897 137 E CB 0.377 29.803 29.700 -0.457 0.000 1.043 137 E HN 0.513 nan 8.360 nan 0.000 0.410 138 I N 3.079 123.287 120.570 -0.604 0.000 2.339 138 I HA 0.120 4.289 4.170 -0.002 0.000 0.245 138 I C 0.950 176.842 176.117 -0.375 0.000 1.096 138 I CA 0.874 61.903 61.300 -0.452 0.000 1.408 138 I CB -1.029 36.646 38.000 -0.543 0.000 1.092 138 I HN 0.505 nan 8.210 nan 0.000 0.423 139 A N -0.578 121.977 122.820 -0.442 0.000 2.583 139 A HA 0.622 4.940 4.320 -0.002 0.000 0.292 139 A C -0.700 176.809 177.584 -0.125 0.000 1.045 139 A CA -0.420 51.453 52.037 -0.274 0.000 0.672 139 A CB 0.718 19.625 19.000 -0.155 0.000 1.283 139 A HN 0.025 nan 8.150 nan 0.000 0.419 140 T N 0.535 115.119 114.554 0.049 0.000 2.863 140 T HA 0.578 4.927 4.350 -0.002 0.000 0.285 140 T C -0.890 173.960 174.700 0.250 0.000 1.009 140 T CA -0.272 61.938 62.100 0.183 0.000 0.989 140 T CB 1.238 70.137 68.868 0.052 0.000 1.004 140 T HN 1.213 nan 8.240 nan 0.000 0.455 141 c N 3.568 122.335 118.600 0.278 0.000 2.417 141 c HA 0.739 5.307 4.570 -0.002 0.000 0.324 141 c C -0.712 173.400 174.090 0.036 0.000 1.240 141 c CA -0.655 55.700 56.329 0.042 0.000 1.632 141 c CB -0.205 42.152 42.510 -0.256 0.000 2.241 141 c HN 0.993 nan 8.230 nan 0.000 0.499 142 N N 2.109 120.810 118.700 0.002 0.000 2.346 142 N HA 0.490 5.228 4.740 -0.002 0.000 0.289 142 N C -1.473 174.033 175.510 -0.007 0.000 1.027 142 N CA -0.082 52.974 53.050 0.010 0.000 0.864 142 N CB 1.942 40.435 38.487 0.011 0.000 1.370 142 N HN 0.598 nan 8.380 nan 0.000 0.481 143 S N 2.133 117.834 115.700 0.002 0.000 2.669 143 S HA 0.454 4.922 4.470 -0.002 0.000 0.315 143 S C -0.879 173.722 174.600 0.001 0.000 1.106 143 S CA -0.763 57.435 58.200 -0.003 0.000 1.107 143 S CB 0.175 63.383 63.200 0.012 0.000 0.990 143 S HN 0.398 nan 8.310 nan 0.000 0.471 144 R N 3.262 123.754 120.500 -0.012 0.000 2.604 144 R HA 0.472 4.810 4.340 -0.002 0.000 0.287 144 R C -0.220 176.067 176.300 -0.022 0.000 0.970 144 R CA -0.831 55.263 56.100 -0.011 0.000 0.946 144 R CB 0.610 30.904 30.300 -0.011 0.000 1.127 144 R HN 0.741 nan 8.270 nan 0.000 0.473 145 N N -0.165 118.526 118.700 -0.014 0.000 2.746 145 N HA -0.133 4.606 4.740 -0.002 0.000 0.250 145 N C -0.594 174.899 175.510 -0.029 0.000 1.055 145 N CA 1.263 54.301 53.050 -0.020 0.000 0.699 145 N CB -0.849 37.623 38.487 -0.024 0.000 0.919 145 N HN 0.925 nan 8.380 nan 0.000 0.548 146 G N -0.349 108.440 108.800 -0.018 0.000 2.644 146 G HA2 0.689 4.647 3.960 -0.002 0.000 0.307 146 G HA3 0.689 4.647 3.960 -0.002 0.000 0.307 146 G C -0.592 174.308 174.900 -0.001 0.000 1.250 146 G CA -0.375 44.715 45.100 -0.016 0.000 0.996 146 G HN 0.262 nan 8.290 nan 0.000 0.489 147 N N -0.285 118.419 118.700 0.008 0.000 2.452 147 N HA 0.490 5.229 4.740 -0.002 0.000 0.277 147 N C -2.763 172.723 175.510 -0.040 0.000 1.078 147 N CA -0.991 52.041 53.050 -0.030 0.000 0.947 147 N CB 3.085 41.528 38.487 -0.072 0.000 1.655 147 N HN 0.237 nan 8.380 nan 0.000 0.490 148 P HA 0.219 nan 4.420 nan 0.000 0.302 148 P C -0.797 176.531 177.300 0.047 0.000 1.301 148 P CA -0.425 62.654 63.100 -0.036 0.000 0.745 148 P CB 0.106 31.784 31.700 -0.036 0.000 1.331 149 A N 0.550 123.400 122.820 0.050 0.000 2.511 149 A HA 0.333 4.652 4.320 -0.002 0.000 0.242 149 A C -1.711 175.943 177.584 0.118 0.000 1.069 149 A CA -0.675 51.405 52.037 0.071 0.000 0.763 149 A CB -1.595 17.441 19.000 0.060 0.000 1.001 149 A HN 0.416 nan 8.150 nan 0.000 0.498 150 P HA 0.325 nan 4.420 nan 0.000 0.275 150 P C -0.829 176.565 177.300 0.157 0.000 1.266 150 P CA -0.256 62.952 63.100 0.180 0.000 0.793 150 P CB 0.655 32.453 31.700 0.162 0.000 1.074 151 K N 0.382 120.897 120.400 0.191 0.000 2.316 151 K HA 0.597 4.915 4.320 -0.002 0.000 0.251 151 K C -0.400 176.326 176.600 0.210 0.000 0.934 151 K CA -0.716 55.670 56.287 0.166 0.000 0.802 151 K CB 1.634 34.213 32.500 0.131 0.000 1.171 151 K HN 0.366 nan 8.250 nan 0.000 0.426 152 I N 1.623 122.279 120.570 0.143 0.000 2.412 152 I HA 0.283 4.452 4.170 -0.002 0.000 0.296 152 I C -0.257 175.903 176.117 0.071 0.000 0.987 152 I CA -0.400 60.947 61.300 0.078 0.000 1.180 152 I CB 2.145 40.120 38.000 -0.041 0.000 1.340 152 I HN 0.535 nan 8.210 nan 0.000 0.455 153 T N 3.397 117.985 114.554 0.055 0.000 2.908 153 T HA 0.480 4.829 4.350 -0.002 0.000 0.290 153 T C -1.215 173.336 174.700 -0.247 0.000 1.034 153 T CA -0.519 61.569 62.100 -0.021 0.000 1.010 153 T CB 1.217 70.123 68.868 0.063 0.000 1.068 153 T HN 0.322 nan 8.240 nan 0.000 0.481 154 W N 0.889 122.065 121.300 -0.208 0.000 2.706 154 W HA 0.691 5.349 4.660 -0.002 0.000 0.346 154 W C -1.077 175.145 176.519 -0.495 0.000 1.071 154 W CA -0.661 56.597 57.345 -0.145 0.000 1.206 154 W CB 1.084 30.533 29.460 -0.019 0.000 1.413 154 W HN 0.584 nan 8.180 nan 0.000 0.542 155 Y N 0.993 121.325 120.300 0.053 0.000 2.512 155 Y HA 0.581 5.130 4.550 -0.002 0.000 0.348 155 Y C -0.083 175.741 175.900 -0.127 0.000 0.990 155 Y CA -1.544 56.467 58.100 -0.147 0.000 1.033 155 Y CB 2.243 40.379 38.460 -0.540 0.000 1.259 155 Y HN 0.205 nan 8.280 nan 0.000 0.461 156 R N 2.285 122.739 120.500 -0.077 0.000 2.538 156 R HA 0.305 4.644 4.340 -0.002 0.000 0.292 156 R C -0.926 175.206 176.300 -0.280 0.000 1.008 156 R CA -0.513 55.319 56.100 -0.447 0.000 0.896 156 R CB 0.866 30.852 30.300 -0.523 0.000 1.187 156 R HN 0.959 nan 8.270 nan 0.000 0.440 157 N N 2.586 121.088 118.700 -0.330 0.000 2.716 157 N HA -0.216 4.523 4.740 -0.002 0.000 0.250 157 N C 0.641 176.122 175.510 -0.049 0.000 1.033 157 N CA 1.757 54.709 53.050 -0.165 0.000 0.727 157 N CB -1.036 37.362 38.487 -0.148 0.000 0.950 157 N HN 1.090 nan 8.380 nan 0.000 0.541 158 G N -0.973 107.839 108.800 0.020 0.000 2.184 158 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.264 158 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.264 158 G C -0.126 174.875 174.900 0.169 0.000 0.975 158 G CA 0.774 45.935 45.100 0.100 0.000 0.642 158 G HN 0.693 nan 8.290 nan 0.000 0.536 159 Q N 0.045 119.927 119.800 0.136 0.000 2.293 159 Q HA 0.565 4.904 4.340 -0.002 0.000 0.261 159 Q C 0.613 176.683 176.000 0.117 0.000 0.960 159 Q CA -0.971 54.909 55.803 0.129 0.000 0.882 159 Q CB 0.757 29.514 28.738 0.031 0.000 1.275 159 Q HN 0.406 nan 8.270 nan 0.000 0.445 160 R N 3.643 124.176 120.500 0.055 0.000 2.538 160 R HA 0.060 4.399 4.340 -0.002 0.000 0.282 160 R C -0.837 175.349 176.300 -0.189 0.000 1.009 160 R CA 0.160 56.054 56.100 -0.343 0.000 1.063 160 R CB 0.272 30.419 30.300 -0.255 0.000 0.945 160 R HN 0.620 nan 8.270 nan 0.000 0.414 161 L N 4.758 125.862 121.223 -0.198 0.000 2.290 161 L HA 0.181 4.519 4.340 -0.002 0.000 0.284 161 L C 0.112 176.955 176.870 -0.046 0.000 1.078 161 L CA 0.027 54.831 54.840 -0.060 0.000 0.815 161 L CB 1.406 43.475 42.059 0.016 0.000 1.162 161 L HN 0.657 nan 8.230 nan 0.000 0.435 162 E N 3.710 123.897 120.200 -0.022 0.000 1.932 162 E HA 0.213 4.562 4.350 -0.002 0.000 0.259 162 E C -0.828 175.784 176.600 0.019 0.000 1.099 162 E CA -0.354 56.041 56.400 -0.008 0.000 0.970 162 E CB 0.685 30.380 29.700 -0.009 0.000 1.143 162 E HN 0.367 nan 8.360 nan 0.000 0.441 163 V N 0.806 120.743 119.914 0.039 0.000 2.513 163 V HA 0.577 4.696 4.120 -0.002 0.000 0.299 163 V C -1.922 174.223 176.094 0.084 0.000 1.035 163 V CA -2.315 60.023 62.300 0.063 0.000 0.889 163 V CB 1.108 32.965 31.823 0.056 0.000 0.988 163 V HN 0.320 nan 8.190 nan 0.000 0.440 164 P HA 0.304 nan 4.420 nan 0.000 0.279 164 P C 0.880 178.255 177.300 0.126 0.000 1.282 164 P CA -0.034 63.117 63.100 0.084 0.000 0.788 164 P CB 1.663 33.397 31.700 0.057 0.000 1.139 165 V N -3.675 116.296 119.914 0.096 0.000 3.174 165 V HA 0.103 4.221 4.120 -0.002 0.000 0.254 165 V C 0.581 176.712 176.094 0.063 0.000 1.120 165 V CA 0.643 63.014 62.300 0.118 0.000 1.114 165 V CB -1.366 30.511 31.823 0.090 0.000 0.756 165 V HN 0.254 nan 8.190 nan 0.000 0.467 166 E N 1.672 121.866 120.200 -0.010 0.000 2.376 166 E HA 0.327 4.676 4.350 -0.002 0.000 0.266 166 E C 0.040 176.453 176.600 -0.311 0.000 1.009 166 E CA 0.150 56.477 56.400 -0.122 0.000 0.902 166 E CB 0.372 30.020 29.700 -0.087 0.000 0.972 166 E HN 0.463 nan 8.360 nan 0.000 0.439 167 M N 3.332 122.583 119.600 -0.582 0.000 2.248 167 M HA 0.083 4.562 4.480 -0.002 0.000 0.345 167 M C -0.022 175.928 176.300 -0.582 0.000 1.243 167 M CA 0.665 55.288 55.300 -1.129 0.000 1.090 167 M CB -0.147 31.922 32.600 -0.885 0.000 1.683 167 M HN 0.619 nan 8.290 nan 0.000 0.450 168 N N 2.093 120.511 118.700 -0.471 0.000 3.046 168 N HA 0.449 5.187 4.740 -0.002 0.000 0.243 168 N C -2.800 172.721 175.510 0.019 0.000 1.452 168 N CA -1.279 51.691 53.050 -0.133 0.000 0.882 168 N CB 0.877 39.334 38.487 -0.050 0.000 1.425 168 N HN 0.090 nan 8.380 nan 0.000 0.517 169 P HA -0.014 nan 4.420 nan 0.000 0.230 169 P C 0.203 177.555 177.300 0.086 0.000 1.158 169 P CA 1.019 64.153 63.100 0.056 0.000 0.769 169 P CB 0.273 31.987 31.700 0.025 0.000 0.807 170 E N -0.914 119.344 120.200 0.097 0.000 2.206 170 E HA 0.305 4.653 4.350 -0.002 0.000 0.195 170 E C 1.151 177.808 176.600 0.095 0.000 0.935 170 E CA 0.733 57.181 56.400 0.080 0.000 0.875 170 E CB 0.257 29.990 29.700 0.056 0.000 0.841 170 E HN 0.145 nan 8.360 nan 0.000 0.477 171 G N 0.352 109.245 108.800 0.156 0.000 2.429 171 G HA2 0.428 4.387 3.960 -0.002 0.000 0.300 171 G HA3 0.428 4.387 3.960 -0.002 0.000 0.300 171 G C -1.734 173.299 174.900 0.222 0.000 1.598 171 G CA -0.556 44.612 45.100 0.115 0.000 0.863 171 G HN 0.073 nan 8.290 nan 0.000 0.614 172 Y N -1.368 118.953 120.300 0.035 0.000 2.713 172 Y HA 0.817 5.366 4.550 -0.002 0.000 0.335 172 Y C -0.722 175.226 175.900 0.079 0.000 1.222 172 Y CA -1.785 56.335 58.100 0.033 0.000 1.061 172 Y CB 1.280 39.734 38.460 -0.010 0.000 1.314 172 Y HN 0.941 nan 8.280 nan 0.000 0.453 173 M N 1.458 121.171 119.600 0.188 0.000 2.457 173 M HA 0.837 5.316 4.480 -0.002 0.000 0.300 173 M C -1.262 175.198 176.300 0.268 0.000 1.141 173 M CA -0.634 54.758 55.300 0.153 0.000 0.901 173 M CB 2.610 35.322 32.600 0.187 0.000 1.687 173 M HN 0.865 nan 8.290 nan 0.000 0.449 174 T N -0.248 114.474 114.554 0.281 0.000 2.952 174 T HA 0.870 5.218 4.350 -0.002 0.000 0.286 174 T C -0.144 174.685 174.700 0.215 0.000 1.024 174 T CA -0.447 61.802 62.100 0.249 0.000 1.029 174 T CB 1.671 70.696 68.868 0.261 0.000 1.094 174 T HN 1.002 nan 8.240 nan 0.000 0.515 175 S N 0.379 116.178 115.700 0.165 0.000 2.556 175 S HA 0.738 5.207 4.470 -0.002 0.000 0.271 175 S C -1.080 173.585 174.600 0.108 0.000 1.135 175 S CA -1.192 57.096 58.200 0.146 0.000 0.858 175 S CB 2.125 65.409 63.200 0.140 0.000 1.114 175 S HN 1.196 nan 8.310 nan 0.000 0.468 176 R N 0.863 121.421 120.500 0.096 0.000 2.621 176 R HA 0.658 4.997 4.340 -0.002 0.000 0.284 176 R C -1.485 174.854 176.300 0.064 0.000 0.998 176 R CA -0.287 55.856 56.100 0.073 0.000 0.895 176 R CB 2.005 32.345 30.300 0.067 0.000 1.195 176 R HN 0.742 nan 8.270 nan 0.000 0.450 177 T N 2.949 117.535 114.554 0.053 0.000 2.824 177 T HA 0.499 4.848 4.350 -0.002 0.000 0.280 177 T C -0.910 173.811 174.700 0.035 0.000 0.995 177 T CA -0.535 61.592 62.100 0.045 0.000 1.009 177 T CB 1.654 70.547 68.868 0.043 0.000 0.955 177 T HN 0.282 nan 8.240 nan 0.000 0.452 178 V N 2.707 122.639 119.914 0.030 0.000 2.735 178 V HA 0.579 4.698 4.120 -0.002 0.000 0.310 178 V C -0.182 175.923 176.094 0.017 0.000 1.061 178 V CA -1.115 61.199 62.300 0.023 0.000 0.913 178 V CB 2.144 33.980 31.823 0.022 0.000 1.005 178 V HN 0.746 nan 8.190 nan 0.000 0.428 179 R N 3.472 123.980 120.500 0.013 0.000 2.221 179 R HA 0.374 4.712 4.340 -0.002 0.000 0.327 179 R C 0.063 176.367 176.300 0.007 0.000 1.033 179 R CA -0.125 55.980 56.100 0.009 0.000 0.887 179 R CB 0.594 30.898 30.300 0.007 0.000 1.057 179 R HN 0.668 nan 8.270 nan 0.000 0.455 180 E N 2.906 123.109 120.200 0.004 0.000 2.391 180 E HA 0.080 4.428 4.350 -0.002 0.000 0.255 180 E C 0.702 177.302 176.600 0.001 0.000 1.187 180 E CA 0.479 56.881 56.400 0.003 0.000 0.941 180 E CB 0.756 30.456 29.700 -0.000 0.000 1.010 180 E HN 0.771 nan 8.360 nan 0.000 0.458 181 A N 1.294 124.115 122.820 0.001 0.000 2.019 181 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 181 A C 2.041 179.624 177.584 -0.001 0.000 1.164 181 A CA 1.906 53.943 52.037 0.000 0.000 0.644 181 A CB -0.547 18.453 19.000 0.000 0.000 0.805 181 A HN 0.548 nan 8.150 nan 0.000 0.449 182 S N -1.971 113.728 115.700 -0.003 0.000 2.507 182 S HA 0.288 4.756 4.470 -0.002 0.000 0.235 182 S C 1.587 176.184 174.600 -0.005 0.000 0.988 182 S CA 1.274 59.471 58.200 -0.005 0.000 0.944 182 S CB -0.367 62.828 63.200 -0.008 0.000 0.762 182 S HN 1.881 nan 8.310 nan 0.000 0.526 183 G N 0.506 109.304 108.800 -0.003 0.000 2.213 183 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.236 183 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.236 183 G C 0.028 174.924 174.900 -0.007 0.000 0.991 183 G CA 0.095 45.193 45.100 -0.004 0.000 0.629 183 G HN 0.513 nan 8.290 nan 0.000 0.517 184 L N 0.427 121.646 121.223 -0.008 0.000 2.476 184 L HA 0.645 4.984 4.340 -0.002 0.000 0.255 184 L C 0.861 177.729 176.870 -0.003 0.000 1.218 184 L CA -0.482 54.352 54.840 -0.009 0.000 0.819 184 L CB 0.566 42.618 42.059 -0.011 0.000 1.119 184 L HN 0.107 nan 8.230 nan 0.000 0.485 185 L N 0.257 121.479 121.223 -0.001 0.000 2.346 185 L HA 0.495 4.834 4.340 -0.002 0.000 0.276 185 L C -0.534 176.344 176.870 0.014 0.000 1.006 185 L CA -0.188 54.657 54.840 0.009 0.000 0.817 185 L CB 1.972 44.039 42.059 0.014 0.000 1.272 185 L HN 0.529 nan 8.230 nan 0.000 0.421 186 S N 2.690 118.401 115.700 0.018 0.000 2.526 186 S HA 0.726 5.195 4.470 -0.002 0.000 0.293 186 S C -1.164 173.456 174.600 0.033 0.000 1.092 186 S CA -0.509 57.704 58.200 0.021 0.000 0.980 186 S CB 2.372 65.581 63.200 0.015 0.000 1.048 186 S HN 0.357 nan 8.310 nan 0.000 0.483 187 L N 2.246 123.493 121.223 0.039 0.000 2.362 187 L HA 0.745 5.084 4.340 -0.002 0.000 0.271 187 L C -0.674 176.229 176.870 0.056 0.000 1.002 187 L CA 0.216 55.088 54.840 0.054 0.000 0.818 187 L CB 2.025 44.123 42.059 0.065 0.000 1.298 187 L HN 0.674 nan 8.230 nan 0.000 0.420 188 T N 2.475 117.073 114.554 0.073 0.000 2.841 188 T HA 0.633 4.981 4.350 -0.002 0.000 0.283 188 T C -1.026 173.756 174.700 0.136 0.000 1.000 188 T CA -0.557 61.597 62.100 0.090 0.000 0.977 188 T CB 1.509 70.425 68.868 0.080 0.000 0.979 188 T HN 0.581 nan 8.240 nan 0.000 0.446 189 S N 1.593 117.410 115.700 0.194 0.000 2.536 189 S HA 0.716 5.184 4.470 -0.002 0.000 0.287 189 S C -0.946 173.894 174.600 0.400 0.000 1.101 189 S CA -0.521 57.864 58.200 0.308 0.000 0.950 189 S CB 1.359 64.793 63.200 0.389 0.000 1.056 189 S HN 0.632 nan 8.310 nan 0.000 0.481 190 T N 4.251 118.971 114.554 0.276 0.000 2.824 190 T HA 0.504 4.853 4.350 -0.002 0.000 0.282 190 T C -0.988 173.583 174.700 -0.215 0.000 0.993 190 T CA -0.419 61.710 62.100 0.048 0.000 0.967 190 T CB 1.196 70.062 68.868 -0.003 0.000 0.960 190 T HN 0.559 nan 8.240 nan 0.000 0.441 191 L N 4.027 124.783 121.223 -0.779 0.000 2.289 191 L HA 0.581 4.920 4.340 -0.002 0.000 0.285 191 L C -1.626 174.680 176.870 -0.939 0.000 1.049 191 L CA -0.451 53.773 54.840 -1.026 0.000 0.804 191 L CB 0.204 41.192 42.059 -1.785 0.000 1.195 191 L HN 0.604 nan 8.230 nan 0.000 0.428 192 Y N 5.532 125.413 120.300 -0.699 0.000 2.364 192 Y HA 0.697 5.245 4.550 -0.002 0.000 0.340 192 Y C -0.534 175.082 175.900 -0.474 0.000 0.975 192 Y CA -0.547 57.152 58.100 -0.669 0.000 1.089 192 Y CB 1.720 39.437 38.460 -1.239 0.000 1.192 192 Y HN 0.438 nan 8.280 nan 0.000 0.454 193 L N 3.333 124.436 121.223 -0.199 0.000 2.455 193 L HA 0.513 4.852 4.340 -0.002 0.000 0.264 193 L C -0.510 176.335 176.870 -0.041 0.000 0.968 193 L CA -1.044 53.735 54.840 -0.101 0.000 0.827 193 L CB 2.543 44.537 42.059 -0.108 0.000 1.317 193 L HN 0.554 nan 8.230 nan 0.000 0.407 194 R N 2.880 123.384 120.500 0.007 0.000 2.370 194 R HA 0.408 4.747 4.340 -0.002 0.000 0.309 194 R C -1.015 175.294 176.300 0.016 0.000 1.059 194 R CA -0.206 55.904 56.100 0.017 0.000 0.981 194 R CB 0.362 30.682 30.300 0.033 0.000 0.972 194 R HN 0.519 nan 8.270 nan 0.000 0.437 195 L N 5.382 126.610 121.223 0.009 0.000 2.399 195 L HA 0.482 4.820 4.340 -0.002 0.000 0.266 195 L C 0.470 177.362 176.870 0.036 0.000 1.114 195 L CA -0.664 54.190 54.840 0.024 0.000 0.804 195 L CB 1.240 43.302 42.059 0.005 0.000 1.146 195 L HN 0.727 nan 8.230 nan 0.000 0.451 196 R N 0.729 121.262 120.500 0.054 0.000 2.854 196 R HA 0.385 4.723 4.340 -0.002 0.000 0.271 196 R C 0.345 176.685 176.300 0.067 0.000 0.994 196 R CA -1.014 55.118 56.100 0.053 0.000 0.945 196 R CB 1.773 32.103 30.300 0.049 0.000 1.194 196 R HN 0.456 nan 8.270 nan 0.000 0.476 197 K N 0.602 121.042 120.400 0.067 0.000 2.089 197 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 197 K C 0.515 177.169 176.600 0.091 0.000 1.048 197 K CA 2.301 58.640 56.287 0.086 0.000 0.926 197 K CB -0.123 32.423 32.500 0.076 0.000 0.714 197 K HN 0.620 nan 8.250 nan 0.000 0.448 198 D N 1.064 121.507 120.400 0.073 0.000 2.350 198 D HA -0.109 4.530 4.640 -0.002 0.000 0.216 198 D C 1.034 177.385 176.300 0.085 0.000 0.968 198 D CA 0.637 54.677 54.000 0.068 0.000 0.894 198 D CB -0.144 40.683 40.800 0.045 0.000 0.909 198 D HN 0.311 nan 8.370 nan 0.000 0.520 199 D N 1.104 121.570 120.400 0.110 0.000 2.265 199 D HA -0.163 4.475 4.640 -0.002 0.000 0.208 199 D C 2.158 178.576 176.300 0.197 0.000 0.977 199 D CA 0.418 54.522 54.000 0.173 0.000 0.871 199 D CB -0.122 40.803 40.800 0.209 0.000 0.925 199 D HN 0.506 nan 8.370 nan 0.000 0.485 200 R N 0.747 121.342 120.500 0.159 0.000 2.159 200 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 200 R C 0.563 176.965 176.300 0.170 0.000 1.131 200 R CA 1.226 57.428 56.100 0.170 0.000 0.982 200 R CB -0.115 30.286 30.300 0.168 0.000 0.868 200 R HN -0.001 nan 8.270 nan 0.000 0.453 201 D N 0.604 121.086 120.400 0.137 0.000 2.369 201 D HA 0.217 4.855 4.640 -0.002 0.000 0.211 201 D C -0.038 176.338 176.300 0.127 0.000 1.077 201 D CA 0.275 54.349 54.000 0.124 0.000 0.842 201 D CB 0.938 41.781 40.800 0.072 0.000 0.947 201 D HN 0.372 nan 8.370 nan 0.000 0.509 202 A N 0.835 123.713 122.820 0.096 0.000 2.304 202 A HA 0.543 4.862 4.320 -0.002 0.000 0.301 202 A C 0.575 178.039 177.584 -0.200 0.000 1.132 202 A CA -0.454 51.517 52.037 -0.111 0.000 0.819 202 A CB 0.788 19.608 19.000 -0.300 0.000 1.094 202 A HN 0.081 nan 8.150 nan 0.000 0.492 203 S N 0.286 115.740 115.700 -0.411 0.000 2.608 203 S HA 0.859 5.328 4.470 -0.002 0.000 0.291 203 S C -0.721 173.466 174.600 -0.688 0.000 1.146 203 S CA -0.392 57.453 58.200 -0.593 0.000 1.043 203 S CB 0.660 63.615 63.200 -0.409 0.000 1.037 203 S HN 0.459 nan 8.310 nan 0.000 0.520 204 F N 1.024 120.612 119.950 -0.604 0.000 2.599 204 F HA 0.620 5.146 4.527 -0.002 0.000 0.311 204 F C 0.402 175.998 175.800 -0.339 0.000 1.076 204 F CA -0.582 57.094 58.000 -0.540 0.000 0.937 204 F CB 2.261 40.680 39.000 -0.969 0.000 1.282 204 F HN 0.943 nan 8.300 nan 0.000 0.460 205 H N -0.616 118.564 119.070 0.183 0.000 2.981 205 H HA 0.681 5.236 4.556 -0.002 0.000 0.327 205 H C -1.588 173.945 175.328 0.342 0.000 1.342 205 H CA -1.256 54.969 56.048 0.295 0.000 1.123 205 H CB 1.171 30.988 29.762 0.091 0.000 1.851 205 H HN 0.887 nan 8.280 nan 0.000 0.531 206 c N 0.841 119.501 118.600 0.100 0.000 2.771 206 c HA 1.031 5.600 4.570 -0.002 0.000 0.333 206 c C -0.126 173.952 174.090 -0.021 0.000 1.267 206 c CA -0.095 56.038 56.329 -0.327 0.000 1.721 206 c CB 0.804 42.599 42.510 -1.193 0.000 2.222 206 c HN 1.079 nan 8.230 nan 0.000 0.485 207 A N 0.500 123.301 122.820 -0.031 0.000 2.455 207 A HA 0.880 5.199 4.320 -0.002 0.000 0.300 207 A C -0.499 176.997 177.584 -0.145 0.000 1.040 207 A CA 0.086 52.096 52.037 -0.046 0.000 0.697 207 A CB 1.051 20.038 19.000 -0.023 0.000 1.265 207 A HN 2.305 nan 8.150 nan 0.000 0.407 208 A N 2.345 125.081 122.820 -0.139 0.000 2.276 208 A HA 0.669 4.988 4.320 -0.002 0.000 0.316 208 A C -0.436 177.097 177.584 -0.086 0.000 1.229 208 A CA -0.458 51.559 52.037 -0.034 0.000 0.851 208 A CB 0.167 19.197 19.000 0.050 0.000 1.165 208 A HN 0.818 nan 8.150 nan 0.000 0.513 209 H N 2.379 121.536 119.070 0.145 0.000 2.519 209 H HA 0.422 4.977 4.556 -0.002 0.000 0.316 209 H C -1.226 174.217 175.328 0.191 0.000 1.065 209 H CA 0.179 56.290 56.048 0.105 0.000 1.264 209 H CB 1.019 30.808 29.762 0.044 0.000 1.413 209 H HN 0.746 nan 8.280 nan 0.000 0.465 210 Y N 0.091 120.526 120.300 0.226 0.000 2.524 210 Y HA 0.513 5.062 4.550 -0.002 0.000 0.344 210 Y C -0.079 175.963 175.900 0.237 0.000 1.012 210 Y CA -1.344 56.878 58.100 0.203 0.000 1.068 210 Y CB 1.046 39.583 38.460 0.129 0.000 1.249 210 Y HN 0.458 nan 8.280 nan 0.000 0.468 211 S N 2.876 118.772 115.700 0.326 0.000 2.654 211 S HA 0.839 5.307 4.470 -0.002 0.000 0.283 211 S C -0.857 173.844 174.600 0.168 0.000 1.180 211 S CA -0.711 57.547 58.200 0.096 0.000 1.021 211 S CB 1.334 64.640 63.200 0.177 0.000 1.018 211 S HN 0.780 nan 8.310 nan 0.000 0.532 212 L N 0.327 121.390 121.223 -0.268 0.000 2.341 212 L HA 0.595 4.933 4.340 -0.002 0.000 0.254 212 L C -2.654 173.548 176.870 -1.114 0.000 1.040 212 L CA -3.007 51.499 54.840 -0.558 0.000 0.837 212 L CB 2.326 44.222 42.059 -0.272 0.000 1.425 212 L HN 0.424 nan 8.230 nan 0.000 0.414 213 P HA 0.029 nan 4.420 nan 0.000 0.270 213 P C -0.638 176.418 177.300 -0.407 0.000 1.227 213 P CA 0.263 62.861 63.100 -0.836 0.000 0.788 213 P CB 0.239 31.656 31.700 -0.470 0.000 0.926 214 E N 0.046 120.108 120.200 -0.230 0.000 2.791 214 E HA -0.237 4.111 4.350 -0.002 0.000 0.271 214 E C 0.887 177.417 176.600 -0.117 0.000 1.044 214 E CA 0.562 56.887 56.400 -0.125 0.000 0.814 214 E CB -2.327 27.311 29.700 -0.104 0.000 1.400 214 E HN 0.880 nan 8.360 nan 0.000 0.423 215 G N -0.128 108.585 108.800 -0.146 0.000 2.162 215 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.260 215 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.260 215 G C 0.331 175.116 174.900 -0.192 0.000 0.976 215 G CA 0.641 45.673 45.100 -0.113 0.000 0.655 215 G HN 0.302 nan 8.290 nan 0.000 0.533 216 R N -0.550 119.784 120.500 -0.276 0.000 2.577 216 R HA 0.672 5.010 4.340 -0.002 0.000 0.269 216 R C -0.046 175.961 176.300 -0.490 0.000 1.084 216 R CA -0.288 55.672 56.100 -0.234 0.000 1.163 216 R CB 0.454 30.653 30.300 -0.169 0.000 1.100 216 R HN 0.528 nan 8.270 nan 0.000 0.547 217 H N -1.795 117.200 119.070 -0.126 0.000 2.946 217 H HA 0.569 5.123 4.556 -0.002 0.000 0.365 217 H C -0.284 174.837 175.328 -0.344 0.000 1.197 217 H CA -0.619 55.304 56.048 -0.208 0.000 1.131 217 H CB 2.155 31.842 29.762 -0.126 0.000 1.849 217 H HN 0.768 nan 8.280 nan 0.000 0.555 218 G N -0.186 108.229 108.800 -0.643 0.000 2.730 218 G HA2 0.613 4.572 3.960 -0.002 0.000 0.289 218 G HA3 0.613 4.572 3.960 -0.002 0.000 0.289 218 G C -1.441 173.073 174.900 -0.644 0.000 1.341 218 G CA -0.880 43.779 45.100 -0.735 0.000 0.932 218 G HN 0.547 nan 8.290 nan 0.000 0.481 219 R N -0.098 120.281 120.500 -0.203 0.000 2.621 219 R HA 0.601 4.940 4.340 -0.002 0.000 0.284 219 R C -1.597 174.743 176.300 0.067 0.000 0.998 219 R CA -0.708 55.336 56.100 -0.094 0.000 0.895 219 R CB 1.664 31.881 30.300 -0.139 0.000 1.195 219 R HN 0.379 nan 8.270 nan 0.000 0.450 220 L N 4.182 125.445 121.223 0.067 0.000 2.345 220 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 220 L C -0.951 175.903 176.870 -0.028 0.000 0.999 220 L CA -0.898 53.975 54.840 0.054 0.000 0.849 220 L CB 1.851 43.955 42.059 0.076 0.000 1.220 220 L HN 0.548 nan 8.230 nan 0.000 0.422 221 D N 1.493 121.862 120.400 -0.052 0.000 2.302 221 D HA 0.227 4.866 4.640 -0.002 0.000 0.248 221 D C 0.320 176.600 176.300 -0.033 0.000 1.094 221 D CA 0.001 53.965 54.000 -0.059 0.000 0.897 221 D CB 1.777 42.472 40.800 -0.174 0.000 1.200 221 D HN 0.463 nan 8.370 nan 0.000 0.429 222 S N 1.416 117.130 115.700 0.022 0.000 2.614 222 S HA 0.446 4.914 4.470 -0.002 0.000 0.265 222 S C -2.450 172.173 174.600 0.038 0.000 1.303 222 S CA -1.111 57.114 58.200 0.042 0.000 1.000 222 S CB 0.658 63.909 63.200 0.084 0.000 0.935 222 S HN 0.096 nan 8.310 nan 0.000 0.551 223 P HA 0.181 nan 4.420 nan 0.000 0.268 223 P C -0.368 177.039 177.300 0.178 0.000 1.208 223 P CA -0.050 63.095 63.100 0.074 0.000 0.777 223 P CB 0.122 31.877 31.700 0.092 0.000 0.875 224 T N 2.542 117.165 114.554 0.115 0.000 2.910 224 T HA 0.495 4.843 4.350 -0.002 0.000 0.293 224 T C -0.055 174.800 174.700 0.258 0.000 1.015 224 T CA 0.174 62.357 62.100 0.138 0.000 1.094 224 T CB -0.224 68.635 68.868 -0.014 0.000 0.968 224 T HN 0.288 nan 8.240 nan 0.000 0.521 225 F N -0.259 119.746 119.950 0.091 0.000 2.629 225 F HA 0.642 5.168 4.527 -0.002 0.000 0.316 225 F C -0.383 175.407 175.800 -0.017 0.000 1.081 225 F CA -1.298 56.764 58.000 0.102 0.000 0.954 225 F CB 1.251 40.330 39.000 0.131 0.000 1.337 225 F HN 0.470 nan 8.300 nan 0.000 0.474 226 H N 1.541 120.787 119.070 0.294 0.000 2.616 226 H HA 0.528 5.082 4.556 -0.002 0.000 0.353 226 H C -0.530 174.982 175.328 0.306 0.000 1.170 226 H CA -0.807 55.379 56.048 0.229 0.000 1.212 226 H CB 2.377 32.232 29.762 0.154 0.000 1.653 226 H HN 0.484 nan 8.280 nan 0.000 0.537 227 L N 1.332 122.754 121.223 0.332 0.000 2.417 227 L HA 0.134 4.473 4.340 -0.002 0.000 0.268 227 L C 0.508 177.481 176.870 0.172 0.000 1.158 227 L CA -0.033 54.937 54.840 0.218 0.000 0.819 227 L CB 0.475 42.603 42.059 0.116 0.000 1.112 227 L HN 0.503 nan 8.230 nan 0.000 0.458 228 T N 4.557 119.183 114.554 0.119 0.000 2.738 228 T HA 0.490 4.839 4.350 -0.002 0.000 0.298 228 T C -0.025 174.674 174.700 -0.003 0.000 0.962 228 T CA -0.346 61.780 62.100 0.044 0.000 0.972 228 T CB 0.300 69.192 68.868 0.041 0.000 0.928 228 T HN 0.264 nan 8.240 nan 0.000 0.474 229 L N 4.323 125.509 121.223 -0.062 0.000 2.317 229 L HA 0.497 4.835 4.340 -0.002 0.000 0.281 229 L C 0.291 176.968 176.870 -0.322 0.000 1.024 229 L CA -0.996 53.768 54.840 -0.128 0.000 0.810 229 L CB 1.179 43.166 42.059 -0.120 0.000 1.240 229 L HN 0.559 nan 8.230 nan 0.000 0.427 230 H N 2.869 121.753 119.070 -0.310 0.000 2.466 230 H HA 0.414 4.969 4.556 -0.002 0.000 0.338 230 H C -1.182 173.927 175.328 -0.365 0.000 1.091 230 H CA -0.363 55.568 56.048 -0.195 0.000 1.207 230 H CB 1.772 31.473 29.762 -0.103 0.000 1.466 230 H HN 0.419 nan 8.280 nan 0.000 0.493 231 Y N 0.000 120.352 120.300 0.087 0.000 2.660 231 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 231 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 231 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 231 Y HN 0.000 nan 8.280 nan 0.000 0.758