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 1vln_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 1.221 121.621 120.400 -0.000 0.000 2.360 2 D HA 0.401 5.040 4.640 -0.001 0.000 0.242 2 D C -0.062 176.254 176.300 0.026 0.000 1.184 2 D CA 0.845 54.843 54.000 -0.003 0.000 0.930 2 D CB 0.670 41.438 40.800 -0.052 0.000 1.161 2 D HN 0.091 nan 8.370 nan 0.000 0.447 3 T N 1.623 116.201 114.554 0.040 0.000 2.758 3 T HA 0.428 4.778 4.350 -0.001 0.000 0.285 3 T C -0.017 174.723 174.700 0.067 0.000 0.981 3 T CA -0.573 61.569 62.100 0.070 0.000 0.965 3 T CB 0.498 69.417 68.868 0.085 0.000 0.927 3 T HN 0.113 nan 8.240 nan 0.000 0.448 4 I N 3.730 124.358 120.570 0.097 0.000 2.465 4 I HA 0.493 4.663 4.170 -0.001 0.000 0.291 4 I C -0.532 175.678 176.117 0.155 0.000 1.014 4 I CA -0.929 60.421 61.300 0.084 0.000 1.093 4 I CB 1.951 39.921 38.000 -0.051 0.000 1.267 4 I HN 0.292 nan 8.210 nan 0.000 0.431 5 V N 5.156 125.147 119.914 0.129 0.000 2.482 5 V HA 0.803 4.923 4.120 -0.001 0.000 0.295 5 V C -0.036 176.146 176.094 0.147 0.000 1.026 5 V CA -0.357 62.031 62.300 0.147 0.000 0.856 5 V CB 1.702 33.599 31.823 0.123 0.000 1.001 5 V HN 0.926 nan 8.190 nan 0.000 0.424 6 A N 4.484 127.415 122.820 0.185 0.000 2.515 6 A HA 0.949 5.268 4.320 -0.001 0.000 0.296 6 A C -1.387 176.327 177.584 0.216 0.000 1.094 6 A CA -0.644 51.504 52.037 0.186 0.000 0.718 6 A CB 2.349 21.439 19.000 0.150 0.000 1.307 6 A HN 0.594 nan 8.150 nan 0.000 0.408 7 V N 2.328 122.392 119.914 0.250 0.000 2.376 7 V HA 0.344 4.463 4.120 -0.001 0.000 0.287 7 V C -0.169 176.016 176.094 0.151 0.000 1.015 7 V CA -0.415 62.015 62.300 0.217 0.000 0.834 7 V CB 1.184 33.177 31.823 0.283 0.000 1.001 7 V HN 1.012 nan 8.190 nan 0.000 0.428 8 E N 5.262 125.515 120.200 0.088 0.000 2.277 8 E HA 0.619 4.968 4.350 -0.001 0.000 0.274 8 E C -1.259 175.285 176.600 -0.092 0.000 1.022 8 E CA -0.908 55.507 56.400 0.026 0.000 0.853 8 E CB 1.798 31.530 29.700 0.053 0.000 1.086 8 E HN 0.349 nan 8.360 nan 0.000 0.397 9 L N 2.943 124.070 121.223 -0.160 0.000 2.435 9 L HA 0.210 4.550 4.340 -0.001 0.000 0.253 9 L C -0.784 176.064 176.870 -0.037 0.000 1.087 9 L CA -0.344 54.272 54.840 -0.374 0.000 0.950 9 L CB 0.760 42.453 42.059 -0.610 0.000 1.304 9 L HN 0.599 nan 8.230 nan 0.000 0.453 10 D N 0.543 120.911 120.400 -0.052 0.000 2.365 10 D HA 0.090 4.730 4.640 -0.001 0.000 0.237 10 D C 1.320 177.661 176.300 0.069 0.000 1.190 10 D CA 0.117 54.066 54.000 -0.086 0.000 0.867 10 D CB 1.254 41.776 40.800 -0.463 0.000 1.050 10 D HN 0.558 nan 8.370 nan 0.000 0.491 11 T N 1.200 115.856 114.554 0.171 0.000 3.088 11 T HA -0.015 4.335 4.350 -0.001 0.000 0.259 11 T C 0.611 175.377 174.700 0.110 0.000 1.122 11 T CA 0.260 62.440 62.100 0.132 0.000 1.095 11 T CB -0.133 68.808 68.868 0.122 0.000 0.930 11 T HN 0.335 nan 8.240 nan 0.000 0.508 12 Y N 2.181 122.488 120.300 0.012 0.000 2.350 12 Y HA 0.507 5.057 4.550 -0.001 0.000 0.338 12 Y C -3.047 172.900 175.900 0.078 0.000 0.961 12 Y CA -3.104 55.005 58.100 0.015 0.000 1.100 12 Y CB 2.142 40.621 38.460 0.033 0.000 1.179 12 Y HN -0.084 nan 8.280 nan 0.000 0.454 13 P HA 0.204 nan 4.420 nan 0.000 0.273 13 P C -1.406 175.704 177.300 -0.316 0.000 1.319 13 P CA 0.162 63.044 63.100 -0.363 0.000 0.885 13 P CB 0.048 31.508 31.700 -0.401 0.000 1.015 14 N N 1.047 119.750 118.700 0.004 0.000 3.194 14 N HA 0.045 4.784 4.740 -0.001 0.000 0.271 14 N C 1.241 176.765 175.510 0.023 0.000 1.308 14 N CA -0.212 52.906 53.050 0.112 0.000 1.042 14 N CB 0.180 38.783 38.487 0.192 0.000 1.310 14 N HN 0.308 nan 8.380 nan 0.000 0.502 15 T N -2.471 112.063 114.554 -0.033 0.000 2.946 15 T HA -0.234 4.115 4.350 -0.001 0.000 0.271 15 T C 1.387 176.070 174.700 -0.028 0.000 1.104 15 T CA 1.180 63.244 62.100 -0.060 0.000 1.114 15 T CB -0.128 68.693 68.868 -0.079 0.000 0.867 15 T HN 0.422 nan 8.240 nan 0.000 0.513 16 D N 2.278 122.681 120.400 0.005 0.000 2.363 16 D HA -0.056 4.583 4.640 -0.001 0.000 0.220 16 D C 1.396 177.697 176.300 0.001 0.000 0.994 16 D CA 0.395 54.400 54.000 0.008 0.000 0.890 16 D CB -0.382 40.433 40.800 0.026 0.000 0.906 16 D HN 0.802 nan 8.370 nan 0.000 0.530 17 I N -5.384 115.185 120.570 -0.001 0.000 3.658 17 I HA 0.582 4.752 4.170 -0.001 0.000 0.328 17 I C 0.986 177.085 176.117 -0.031 0.000 1.567 17 I CA -0.373 60.920 61.300 -0.011 0.000 1.078 17 I CB 0.943 38.945 38.000 0.003 0.000 1.267 17 I HN -0.040 nan 8.210 nan 0.000 0.495 18 G N 0.513 109.286 108.800 -0.046 0.000 2.157 18 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.239 18 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.239 18 G C -0.346 174.486 174.900 -0.114 0.000 0.982 18 G CA 0.016 45.073 45.100 -0.072 0.000 0.650 18 G HN 0.471 nan 8.290 nan 0.000 0.527 19 D N 1.677 122.007 120.400 -0.116 0.000 2.345 19 D HA 0.467 5.107 4.640 -0.001 0.000 0.247 19 D C -1.120 174.972 176.300 -0.348 0.000 1.108 19 D CA -1.093 52.775 54.000 -0.220 0.000 0.894 19 D CB 1.364 42.124 40.800 -0.067 0.000 1.203 19 D HN 0.186 nan 8.370 nan 0.000 0.430 20 P HA 0.076 nan 4.420 nan 0.000 0.275 20 P C -0.275 176.617 177.300 -0.680 0.000 1.270 20 P CA -0.372 62.331 63.100 -0.663 0.000 0.791 20 P CB 0.486 31.635 31.700 -0.919 0.000 1.089 21 S N -0.924 114.331 115.700 -0.742 0.000 2.677 21 S HA 0.233 4.702 4.470 -0.001 0.000 0.246 21 S C -0.273 174.139 174.600 -0.313 0.000 1.005 21 S CA -0.150 57.801 58.200 -0.415 0.000 1.062 21 S CB -1.282 61.807 63.200 -0.185 0.000 0.778 21 S HN 0.456 nan 8.310 nan 0.000 0.461 22 Y N -3.246 117.057 120.300 0.004 0.000 2.677 22 Y HA 0.606 5.155 4.550 -0.001 0.000 0.334 22 Y C -3.644 172.355 175.900 0.165 0.000 1.196 22 Y CA -3.552 54.568 58.100 0.034 0.000 1.059 22 Y CB -0.375 38.105 38.460 0.033 0.000 1.315 22 Y HN -0.242 nan 8.280 nan 0.000 0.455 23 P HA 0.165 nan 4.420 nan 0.000 0.267 23 P C -0.806 176.852 177.300 0.597 0.000 1.200 23 P CA 0.873 64.150 63.100 0.295 0.000 0.772 23 P CB 0.210 31.912 31.700 0.003 0.000 0.855 24 H N 1.043 120.415 119.070 0.503 0.000 3.014 24 H HA 0.540 5.096 4.556 -0.001 0.000 0.337 24 H C -0.915 174.621 175.328 0.346 0.000 1.320 24 H CA -1.124 55.212 56.048 0.479 0.000 1.128 24 H CB 0.666 30.638 29.762 0.349 0.000 1.862 24 H HN 0.283 nan 8.280 nan 0.000 0.536 25 I N -0.553 120.175 120.570 0.264 0.000 2.493 25 I HA 0.881 5.051 4.170 -0.001 0.000 0.298 25 I C -0.172 176.028 176.117 0.138 0.000 0.998 25 I CA -0.771 60.538 61.300 0.015 0.000 1.137 25 I CB 2.084 39.986 38.000 -0.164 0.000 1.310 25 I HN 0.791 nan 8.210 nan 0.000 0.445 26 G N 5.630 114.490 108.800 0.099 0.000 2.684 26 G HA2 0.611 4.570 3.960 -0.001 0.000 0.290 26 G HA3 0.611 4.570 3.960 -0.001 0.000 0.290 26 G C -1.308 173.642 174.900 0.082 0.000 1.425 26 G CA -0.725 44.445 45.100 0.116 0.000 0.822 26 G HN 0.482 nan 8.290 nan 0.000 0.482 27 I N 1.568 122.164 120.570 0.043 0.000 2.339 27 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 27 I C -1.116 174.987 176.117 -0.023 0.000 0.994 27 I CA -0.765 60.556 61.300 0.035 0.000 1.191 27 I CB 1.374 39.374 38.000 -0.001 0.000 1.343 27 I HN 0.261 nan 8.210 nan 0.000 0.458 28 D N 7.117 127.551 120.400 0.057 0.000 2.344 28 D HA 0.440 5.079 4.640 -0.001 0.000 0.239 28 D C -0.141 176.211 176.300 0.088 0.000 1.064 28 D CA -0.201 53.830 54.000 0.051 0.000 0.829 28 D CB 2.388 43.296 40.800 0.180 0.000 1.129 28 D HN 0.147 nan 8.370 nan 0.000 0.506 29 I N 2.582 123.162 120.570 0.016 0.000 2.428 29 I HA 0.145 4.315 4.170 -0.001 0.000 0.279 29 I C 0.770 176.918 176.117 0.051 0.000 1.040 29 I CA -0.482 60.860 61.300 0.069 0.000 1.171 29 I CB 0.674 38.718 38.000 0.073 0.000 1.312 29 I HN 0.470 nan 8.210 nan 0.000 0.470 30 K N 1.527 122.013 120.400 0.144 0.000 3.426 30 K HA -0.199 4.121 4.320 -0.001 0.000 0.315 30 K C 0.302 176.852 176.600 -0.084 0.000 1.293 30 K CA 1.181 57.558 56.287 0.150 0.000 0.955 30 K CB -0.819 31.735 32.500 0.090 0.000 1.238 30 K HN 0.615 nan 8.250 nan 0.000 0.441 31 S N -0.691 114.764 115.700 -0.407 0.000 2.533 31 S HA 0.336 4.805 4.470 -0.001 0.000 0.271 31 S C 0.227 174.208 174.600 -1.031 0.000 1.143 31 S CA -0.407 57.342 58.200 -0.751 0.000 0.891 31 S CB 2.309 65.304 63.200 -0.343 0.000 1.105 31 S HN 0.083 nan 8.310 nan 0.000 0.468 32 V N 4.142 123.360 119.914 -1.160 0.000 3.241 32 V HA 0.177 4.296 4.120 -0.001 0.000 0.269 32 V C 0.763 176.714 176.094 -0.238 0.000 1.151 32 V CA 1.196 63.135 62.300 -0.601 0.000 1.158 32 V CB -0.632 31.039 31.823 -0.254 0.000 0.764 32 V HN 0.688 nan 8.190 nan 0.000 0.508 33 R N 1.337 121.688 120.500 -0.248 0.000 2.235 33 R HA 0.307 4.647 4.340 -0.001 0.000 0.338 33 R C 0.436 176.658 176.300 -0.131 0.000 1.087 33 R CA -0.083 55.933 56.100 -0.140 0.000 0.948 33 R CB 0.701 30.925 30.300 -0.127 0.000 1.099 33 R HN 0.305 nan 8.270 nan 0.000 0.483 34 S N 2.610 118.262 115.700 -0.081 0.000 2.561 34 S HA -0.044 4.426 4.470 -0.001 0.000 0.294 34 S C 1.283 175.796 174.600 -0.144 0.000 1.294 34 S CA -0.008 58.142 58.200 -0.085 0.000 1.055 34 S CB 0.642 63.835 63.200 -0.012 0.000 0.819 34 S HN 0.463 nan 8.310 nan 0.000 0.503 35 K N 1.137 121.381 120.400 -0.260 0.000 2.228 35 K HA 0.098 4.417 4.320 -0.001 0.000 0.202 35 K C 0.471 176.880 176.600 -0.318 0.000 1.051 35 K CA 0.853 56.894 56.287 -0.411 0.000 0.960 35 K CB 0.002 31.905 32.500 -0.995 0.000 0.743 35 K HN 0.494 nan 8.250 nan 0.000 0.458 36 K N 0.296 120.562 120.400 -0.225 0.000 2.557 36 K HA 0.160 4.479 4.320 -0.001 0.000 0.261 36 K C -1.312 175.295 176.600 0.012 0.000 0.932 36 K CA -0.331 55.924 56.287 -0.053 0.000 0.829 36 K CB 1.621 34.132 32.500 0.019 0.000 1.358 36 K HN 0.016 nan 8.250 nan 0.000 0.430 37 T N -0.261 114.329 114.554 0.060 0.000 2.838 37 T HA 0.949 5.299 4.350 -0.001 0.000 0.292 37 T C -1.060 173.732 174.700 0.152 0.000 1.113 37 T CA -0.744 61.429 62.100 0.122 0.000 1.008 37 T CB 1.743 70.675 68.868 0.107 0.000 1.259 37 T HN 0.763 nan 8.240 nan 0.000 0.520 38 A N 0.741 123.692 122.820 0.219 0.000 2.574 38 A HA 0.720 5.039 4.320 -0.001 0.000 0.297 38 A C -0.707 177.052 177.584 0.292 0.000 1.062 38 A CA -1.023 51.135 52.037 0.202 0.000 0.686 38 A CB 1.490 20.574 19.000 0.140 0.000 1.285 38 A HN 1.057 nan 8.150 nan 0.000 0.403 39 K N 1.022 121.525 120.400 0.172 0.000 2.416 39 K HA 0.233 4.553 4.320 -0.001 0.000 0.283 39 K C -1.063 175.675 176.600 0.229 0.000 1.037 39 K CA 0.172 56.486 56.287 0.045 0.000 0.995 39 K CB 0.393 32.641 32.500 -0.419 0.000 0.938 39 K HN 0.642 nan 8.250 nan 0.000 0.475 40 W N 5.766 127.126 121.300 0.100 0.000 2.538 40 W HA 0.314 4.974 4.660 -0.001 0.000 0.322 40 W C -1.066 175.522 176.519 0.115 0.000 1.028 40 W CA -1.133 56.281 57.345 0.116 0.000 1.228 40 W CB 0.860 30.404 29.460 0.139 0.000 1.356 40 W HN 0.509 nan 8.180 nan 0.000 0.452 41 N N 7.381 126.094 118.700 0.021 0.000 3.124 41 N HA 0.027 4.766 4.740 -0.001 0.000 0.284 41 N C 0.455 175.736 175.510 -0.382 0.000 1.209 41 N CA -0.046 52.911 53.050 -0.155 0.000 1.149 41 N CB 0.242 38.713 38.487 -0.027 0.000 1.434 41 N HN 0.498 nan 8.380 nan 0.000 0.529 42 M N 1.082 120.143 119.600 -0.898 0.000 2.246 42 M HA -0.093 4.387 4.480 -0.001 0.000 0.327 42 M C -0.341 175.696 176.300 -0.438 0.000 1.090 42 M CA 0.945 55.681 55.300 -0.940 0.000 1.087 42 M CB 0.373 32.294 32.600 -1.131 0.000 1.587 42 M HN 0.272 nan 8.290 nan 0.000 0.444 43 Q N 3.769 123.323 119.800 -0.410 0.000 2.363 43 Q HA 0.251 4.591 4.340 -0.001 0.000 0.265 43 Q C -1.079 174.782 176.000 -0.232 0.000 1.032 43 Q CA -0.478 55.034 55.803 -0.484 0.000 0.746 43 Q CB 1.072 29.238 28.738 -0.954 0.000 1.237 43 Q HN 0.686 nan 8.270 nan 0.000 0.475 44 N N 0.786 119.402 118.700 -0.140 0.000 2.447 44 N HA 0.120 4.859 4.740 -0.001 0.000 0.263 44 N C 0.977 176.470 175.510 -0.028 0.000 1.226 44 N CA 1.748 54.770 53.050 -0.047 0.000 0.906 44 N CB 0.365 38.827 38.487 -0.042 0.000 1.060 44 N HN 0.823 nan 8.380 nan 0.000 0.468 45 G N 1.441 110.258 108.800 0.028 0.000 2.179 45 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 45 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 45 G C 0.002 174.921 174.900 0.032 0.000 0.977 45 G CA 0.338 45.458 45.100 0.032 0.000 0.641 45 G HN 0.584 nan 8.290 nan 0.000 0.533 46 K N 0.081 120.495 120.400 0.023 0.000 2.123 46 K HA 0.679 4.998 4.320 -0.001 0.000 0.259 46 K C 0.373 177.065 176.600 0.153 0.000 0.960 46 K CA -0.558 55.753 56.287 0.040 0.000 0.872 46 K CB 1.973 34.413 32.500 -0.099 0.000 1.079 46 K HN 0.110 nan 8.250 nan 0.000 0.440 47 V N 2.567 122.541 119.914 0.101 0.000 2.488 47 V HA 0.484 4.603 4.120 -0.001 0.000 0.277 47 V C 0.723 176.763 176.094 -0.091 0.000 1.046 47 V CA -0.264 62.026 62.300 -0.016 0.000 0.986 47 V CB 0.925 32.734 31.823 -0.022 0.000 0.989 47 V HN 0.850 nan 8.190 nan 0.000 0.475 48 G N 3.175 111.591 108.800 -0.641 0.000 2.735 48 G HA2 0.722 4.682 3.960 -0.001 0.000 0.301 48 G HA3 0.722 4.682 3.960 -0.001 0.000 0.301 48 G C -0.829 173.485 174.900 -0.976 0.000 1.279 48 G CA -0.512 44.016 45.100 -0.954 0.000 1.019 48 G HN 0.577 nan 8.290 nan 0.000 0.497 49 T N -0.261 113.946 114.554 -0.577 0.000 2.916 49 T HA 0.674 5.024 4.350 -0.001 0.000 0.298 49 T C -0.424 174.114 174.700 -0.270 0.000 1.031 49 T CA -0.106 61.778 62.100 -0.361 0.000 0.993 49 T CB 1.676 70.422 68.868 -0.204 0.000 1.045 49 T HN 0.981 nan 8.240 nan 0.000 0.454 50 A N 2.770 125.308 122.820 -0.469 0.000 2.350 50 A HA 0.778 5.098 4.320 -0.001 0.000 0.324 50 A C -1.002 176.274 177.584 -0.513 0.000 1.118 50 A CA -0.689 51.054 52.037 -0.491 0.000 0.783 50 A CB 0.928 19.447 19.000 -0.802 0.000 1.236 50 A HN 0.895 nan 8.150 nan 0.000 0.457 51 H N 1.418 120.387 119.070 -0.168 0.000 2.589 51 H HA 0.541 5.097 4.556 -0.001 0.000 0.351 51 H C -1.462 173.833 175.328 -0.056 0.000 1.074 51 H CA -0.207 55.787 56.048 -0.090 0.000 1.203 51 H CB 1.751 31.471 29.762 -0.070 0.000 1.558 51 H HN 0.503 nan 8.280 nan 0.000 0.522 52 I N 4.829 125.439 120.570 0.067 0.000 2.498 52 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 52 I C 0.020 176.183 176.117 0.077 0.000 1.032 52 I CA -0.471 60.879 61.300 0.084 0.000 1.073 52 I CB 1.902 39.941 38.000 0.065 0.000 1.251 52 I HN 0.414 nan 8.210 nan 0.000 0.426 53 I N 2.748 123.321 120.570 0.006 0.000 2.894 53 I HA 0.706 4.875 4.170 -0.001 0.000 0.302 53 I C -1.786 174.176 176.117 -0.260 0.000 1.188 53 I CA -1.032 60.175 61.300 -0.154 0.000 1.014 53 I CB 2.561 40.497 38.000 -0.107 0.000 1.242 53 I HN 0.610 nan 8.210 nan 0.000 0.430 54 Y N 3.539 123.440 120.300 -0.666 0.000 2.565 54 Y HA 0.563 5.112 4.550 -0.001 0.000 0.330 54 Y C -1.983 173.677 175.900 -0.400 0.000 1.150 54 Y CA -0.658 57.094 58.100 -0.581 0.000 1.055 54 Y CB 1.972 39.893 38.460 -0.898 0.000 1.337 54 Y HN 0.970 nan 8.280 nan 0.000 0.457 55 N N 0.059 118.137 118.700 -1.037 0.000 2.367 55 N HA 0.258 4.998 4.740 -0.001 0.000 0.278 55 N C -0.647 174.428 175.510 -0.726 0.000 1.117 55 N CA -0.210 52.474 53.050 -0.610 0.000 0.867 55 N CB 1.554 39.844 38.487 -0.328 0.000 1.649 55 N HN 0.474 nan 8.380 nan 0.000 0.479 56 S N -0.064 115.451 115.700 -0.309 0.000 2.507 56 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 56 S C 1.216 175.728 174.600 -0.147 0.000 0.988 56 S CA 0.787 58.895 58.200 -0.154 0.000 0.944 56 S CB -0.443 62.762 63.200 0.008 0.000 0.762 56 S HN 0.371 nan 8.310 nan 0.000 0.526 57 V N 2.260 122.071 119.914 -0.170 0.000 2.302 57 V HA -0.068 4.052 4.120 -0.001 0.000 0.243 57 V C 2.301 178.310 176.094 -0.142 0.000 1.036 57 V CA 1.858 64.082 62.300 -0.127 0.000 1.020 57 V CB -0.549 31.207 31.823 -0.111 0.000 0.657 57 V HN 0.430 nan 8.190 nan 0.000 0.453 58 D N -0.419 119.863 120.400 -0.196 0.000 2.213 58 D HA -0.009 4.631 4.640 -0.001 0.000 0.205 58 D C 0.985 177.172 176.300 -0.188 0.000 0.961 58 D CA 0.345 54.238 54.000 -0.178 0.000 0.853 58 D CB -0.084 40.604 40.800 -0.187 0.000 0.967 58 D HN 0.370 nan 8.370 nan 0.000 0.496 59 K N 0.111 120.333 120.400 -0.297 0.000 3.096 59 K HA -0.215 4.104 4.320 -0.001 0.000 0.266 59 K C 0.100 176.668 176.600 -0.054 0.000 1.043 59 K CA 0.288 56.457 56.287 -0.196 0.000 0.758 59 K CB -1.030 31.443 32.500 -0.045 0.000 1.260 59 K HN 0.134 nan 8.250 nan 0.000 0.481 60 R N 1.236 121.641 120.500 -0.159 0.000 2.575 60 R HA 0.395 4.735 4.340 -0.001 0.000 0.293 60 R C -1.471 174.927 176.300 0.164 0.000 0.983 60 R CA -0.903 55.211 56.100 0.023 0.000 0.887 60 R CB 1.041 31.315 30.300 -0.044 0.000 1.184 60 R HN 0.097 nan 8.270 nan 0.000 0.445 61 L N 3.183 124.595 121.223 0.315 0.000 2.265 61 L HA 0.451 4.790 4.340 -0.001 0.000 0.289 61 L C -1.130 175.864 176.870 0.208 0.000 1.033 61 L CA 0.336 55.377 54.840 0.335 0.000 0.814 61 L CB 1.621 43.892 42.059 0.353 0.000 1.203 61 L HN 0.578 nan 8.230 nan 0.000 0.423 62 S N 3.182 118.964 115.700 0.135 0.000 2.607 62 S HA 0.979 5.449 4.470 -0.001 0.000 0.303 62 S C -0.824 173.833 174.600 0.095 0.000 1.086 62 S CA -0.366 57.892 58.200 0.097 0.000 0.995 62 S CB 1.862 65.088 63.200 0.042 0.000 1.084 62 S HN 0.890 nan 8.310 nan 0.000 0.507 63 A N 1.261 124.126 122.820 0.075 0.000 2.547 63 A HA 0.766 5.085 4.320 -0.001 0.000 0.297 63 A C -1.558 176.040 177.584 0.022 0.000 1.056 63 A CA -0.571 51.500 52.037 0.056 0.000 0.688 63 A CB 1.209 20.247 19.000 0.063 0.000 1.282 63 A HN 0.591 nan 8.150 nan 0.000 0.400 64 V N 1.455 121.378 119.914 0.015 0.000 2.709 64 V HA 0.710 4.830 4.120 -0.001 0.000 0.308 64 V C -0.560 175.512 176.094 -0.037 0.000 1.062 64 V CA -0.613 61.687 62.300 0.001 0.000 0.901 64 V CB 1.775 33.608 31.823 0.016 0.000 1.003 64 V HN 0.810 nan 8.190 nan 0.000 0.425 65 V N 2.963 122.831 119.914 -0.077 0.000 2.735 65 V HA 0.929 5.049 4.120 -0.001 0.000 0.310 65 V C -0.200 175.858 176.094 -0.059 0.000 1.061 65 V CA -0.298 61.918 62.300 -0.140 0.000 0.913 65 V CB 2.094 33.707 31.823 -0.350 0.000 1.005 65 V HN 1.121 nan 8.190 nan 0.000 0.428 66 S N 2.626 118.249 115.700 -0.128 0.000 2.643 66 S HA 0.841 5.311 4.470 -0.001 0.000 0.270 66 S C -1.839 172.599 174.600 -0.271 0.000 1.166 66 S CA -0.877 57.278 58.200 -0.074 0.000 0.815 66 S CB 1.697 64.907 63.200 0.017 0.000 1.139 66 S HN 0.462 nan 8.310 nan 0.000 0.472 67 Y N -0.285 120.066 120.300 0.085 0.000 2.524 67 Y HA 0.615 5.164 4.550 -0.001 0.000 0.347 67 Y C -2.781 173.137 175.900 0.029 0.000 1.005 67 Y CA -2.116 56.009 58.100 0.042 0.000 1.025 67 Y CB 1.565 40.060 38.460 0.059 0.000 1.275 67 Y HN 0.456 nan 8.280 nan 0.000 0.460 68 P HA -0.006 nan 4.420 nan 0.000 0.264 68 P C -0.213 177.142 177.300 0.090 0.000 1.183 68 P CA 0.680 63.838 63.100 0.096 0.000 0.763 68 P CB 0.318 32.060 31.700 0.070 0.000 0.807 69 N N -0.881 117.859 118.700 0.066 0.000 2.741 69 N HA -0.204 4.536 4.740 -0.001 0.000 0.251 69 N C -0.132 175.415 175.510 0.061 0.000 1.112 69 N CA 1.487 54.568 53.050 0.052 0.000 0.750 69 N CB -1.216 37.293 38.487 0.036 0.000 1.119 69 N HN 0.562 nan 8.380 nan 0.000 0.561 70 A N -0.727 122.151 122.820 0.096 0.000 2.486 70 A HA 0.620 4.939 4.320 -0.001 0.000 0.289 70 A C -0.289 177.366 177.584 0.118 0.000 1.176 70 A CA -0.677 51.426 52.037 0.110 0.000 0.757 70 A CB 1.517 20.617 19.000 0.167 0.000 1.337 70 A HN 0.040 nan 8.150 nan 0.000 0.423 71 D N 0.326 120.798 120.400 0.120 0.000 2.377 71 D HA 0.473 5.113 4.640 -0.001 0.000 0.245 71 D C -0.099 176.289 176.300 0.146 0.000 1.196 71 D CA 0.469 54.534 54.000 0.109 0.000 0.962 71 D CB 1.168 42.021 40.800 0.088 0.000 1.127 71 D HN 0.371 nan 8.370 nan 0.000 0.471 72 S N -0.601 115.165 115.700 0.109 0.000 2.621 72 S HA 0.676 5.146 4.470 -0.001 0.000 0.302 72 S C -0.477 174.191 174.600 0.112 0.000 1.093 72 S CA -0.803 57.459 58.200 0.104 0.000 1.017 72 S CB 1.917 65.150 63.200 0.055 0.000 1.077 72 S HN 0.536 nan 8.310 nan 0.000 0.517 73 A N 1.607 124.492 122.820 0.108 0.000 2.331 73 A HA 0.793 5.112 4.320 -0.001 0.000 0.320 73 A C -0.446 177.163 177.584 0.041 0.000 1.138 73 A CA -0.603 51.495 52.037 0.102 0.000 0.790 73 A CB 0.929 20.026 19.000 0.161 0.000 1.206 73 A HN 0.631 nan 8.150 nan 0.000 0.470 74 T N 0.945 115.527 114.554 0.047 0.000 2.893 74 T HA 0.642 4.991 4.350 -0.001 0.000 0.293 74 T C -1.131 173.601 174.700 0.053 0.000 1.027 74 T CA -0.506 61.615 62.100 0.036 0.000 0.988 74 T CB 1.603 70.489 68.868 0.031 0.000 1.043 74 T HN 1.202 nan 8.240 nan 0.000 0.461 75 V N 1.508 121.457 119.914 0.059 0.000 2.971 75 V HA 0.870 4.989 4.120 -0.001 0.000 0.309 75 V C -1.393 174.761 176.094 0.101 0.000 1.130 75 V CA -0.246 62.105 62.300 0.084 0.000 0.964 75 V CB 2.483 34.359 31.823 0.089 0.000 1.029 75 V HN 0.977 nan 8.190 nan 0.000 0.427 76 S N 3.852 119.629 115.700 0.129 0.000 2.564 76 S HA 0.817 5.287 4.470 -0.001 0.000 0.274 76 S C -2.062 172.691 174.600 0.255 0.000 1.124 76 S CA -0.441 57.851 58.200 0.153 0.000 0.869 76 S CB 1.905 65.160 63.200 0.093 0.000 1.105 76 S HN 0.880 nan 8.310 nan 0.000 0.472 77 Y N 1.256 121.601 120.300 0.075 0.000 2.390 77 Y HA 0.284 4.834 4.550 -0.001 0.000 0.324 77 Y C -1.770 174.182 175.900 0.087 0.000 1.151 77 Y CA -0.922 57.223 58.100 0.075 0.000 1.053 77 Y CB 1.116 39.626 38.460 0.084 0.000 1.277 77 Y HN 0.562 nan 8.280 nan 0.000 0.432 78 D N 4.990 125.143 120.400 -0.412 0.000 2.338 78 D HA 0.337 4.976 4.640 -0.001 0.000 0.255 78 D C -0.893 175.210 176.300 -0.328 0.000 1.237 78 D CA 0.582 54.418 54.000 -0.272 0.000 0.883 78 D CB 1.572 42.225 40.800 -0.245 0.000 1.087 78 D HN 0.288 nan 8.370 nan 0.000 0.485 79 V N 2.561 122.460 119.914 -0.025 0.000 2.668 79 V HA 0.168 4.287 4.120 -0.001 0.000 0.304 79 V C -1.435 174.745 176.094 0.144 0.000 1.071 79 V CA -0.886 61.453 62.300 0.066 0.000 0.894 79 V CB 2.412 34.370 31.823 0.224 0.000 1.008 79 V HN 0.270 nan 8.190 nan 0.000 0.425 80 D N 5.382 125.820 120.400 0.064 0.000 2.441 80 D HA 0.293 4.933 4.640 -0.001 0.000 0.221 80 D C 1.179 177.467 176.300 -0.020 0.000 1.156 80 D CA -0.095 53.934 54.000 0.048 0.000 0.896 80 D CB 0.885 41.671 40.800 -0.023 0.000 1.028 80 D HN 0.576 nan 8.370 nan 0.000 0.509 81 L N 2.223 123.434 121.223 -0.020 0.000 2.450 81 L HA -0.101 4.238 4.340 -0.001 0.000 0.224 81 L C 1.248 177.934 176.870 -0.307 0.000 1.149 81 L CA 0.469 55.237 54.840 -0.121 0.000 0.816 81 L CB -0.134 41.823 42.059 -0.170 0.000 0.932 81 L HN 0.316 nan 8.230 nan 0.000 0.449 82 D N 0.419 120.519 120.400 -0.501 0.000 2.144 82 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 82 D C 1.512 177.407 176.300 -0.674 0.000 0.984 82 D CA 1.094 54.433 54.000 -1.102 0.000 0.834 82 D CB -0.187 40.113 40.800 -0.834 0.000 0.955 82 D HN 0.359 nan 8.370 nan 0.000 0.465 83 N N -0.156 118.358 118.700 -0.310 0.000 2.322 83 N HA 0.021 4.761 4.740 -0.001 0.000 0.194 83 N C 1.135 176.618 175.510 -0.046 0.000 1.126 83 N CA 0.098 53.066 53.050 -0.137 0.000 0.845 83 N CB 1.328 39.765 38.487 -0.083 0.000 0.976 83 N HN 0.137 nan 8.380 nan 0.000 0.475 84 V N -0.408 119.483 119.914 -0.039 0.000 3.029 84 V HA 0.254 4.374 4.120 -0.001 0.000 0.230 84 V C 0.752 176.902 176.094 0.094 0.000 1.254 84 V CA 0.309 62.631 62.300 0.037 0.000 1.276 84 V CB 0.506 32.355 31.823 0.044 0.000 1.080 84 V HN -0.002 nan 8.190 nan 0.000 0.495 85 L N 1.157 122.458 121.223 0.130 0.000 2.344 85 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 85 L C -2.423 174.720 176.870 0.456 0.000 1.035 85 L CA -1.698 53.287 54.840 0.242 0.000 0.807 85 L CB 1.276 43.478 42.059 0.238 0.000 1.237 85 L HN 0.089 nan 8.230 nan 0.000 0.442 86 P HA 0.078 nan 4.420 nan 0.000 0.277 86 P C 0.222 177.668 177.300 0.244 0.000 1.276 86 P CA -0.458 62.841 63.100 0.332 0.000 0.788 86 P CB 0.673 32.483 31.700 0.183 0.000 1.114 87 E N -0.945 119.141 120.200 -0.191 0.000 2.106 87 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 87 E C -0.362 175.921 176.600 -0.528 0.000 0.984 87 E CA 0.855 56.757 56.400 -0.832 0.000 0.806 87 E CB 0.059 29.289 29.700 -0.784 0.000 0.750 87 E HN 0.353 nan 8.360 nan 0.000 0.458 88 W N 0.506 121.697 121.300 -0.182 0.000 2.529 88 W HA 0.384 5.044 4.660 -0.001 0.000 0.321 88 W C -0.412 176.079 176.519 -0.047 0.000 1.047 88 W CA -0.796 56.474 57.345 -0.125 0.000 1.216 88 W CB 1.447 30.800 29.460 -0.177 0.000 1.357 88 W HN -0.205 nan 8.180 nan 0.000 0.489 89 V N 0.235 120.267 119.914 0.196 0.000 3.103 89 V HA 0.694 4.814 4.120 -0.001 0.000 0.311 89 V C -0.846 175.296 176.094 0.080 0.000 1.322 89 V CA -1.819 60.548 62.300 0.112 0.000 1.063 89 V CB 2.219 34.082 31.823 0.067 0.000 1.090 89 V HN 0.522 nan 8.190 nan 0.000 0.462 90 R N 0.148 120.655 120.500 0.012 0.000 2.686 90 R HA 0.810 5.150 4.340 -0.001 0.000 0.286 90 R C -1.146 175.058 176.300 -0.161 0.000 0.969 90 R CA -0.548 55.531 56.100 -0.034 0.000 0.898 90 R CB 2.313 32.596 30.300 -0.028 0.000 1.183 90 R HN 0.987 nan 8.270 nan 0.000 0.456 91 V N -0.824 118.957 119.914 -0.221 0.000 2.732 91 V HA 1.020 5.140 4.120 -0.001 0.000 0.310 91 V C 0.156 176.021 176.094 -0.382 0.000 1.053 91 V CA -0.394 61.652 62.300 -0.422 0.000 0.957 91 V CB 1.638 33.178 31.823 -0.471 0.000 1.018 91 V HN 0.925 nan 8.190 nan 0.000 0.452 92 G N 1.759 110.016 108.800 -0.906 0.000 2.554 92 G HA2 0.596 4.556 3.960 -0.001 0.000 0.306 92 G HA3 0.596 4.556 3.960 -0.001 0.000 0.306 92 G C -1.992 172.286 174.900 -1.035 0.000 1.320 92 G CA -1.003 43.593 45.100 -0.841 0.000 0.800 92 G HN 0.857 nan 8.290 nan 0.000 0.481 93 L N 0.835 121.652 121.223 -0.676 0.000 2.385 93 L HA 0.725 5.065 4.340 -0.001 0.000 0.273 93 L C -0.147 176.674 176.870 -0.081 0.000 0.990 93 L CA -0.803 53.735 54.840 -0.503 0.000 0.821 93 L CB 2.102 43.656 42.059 -0.842 0.000 1.279 93 L HN 0.552 nan 8.230 nan 0.000 0.412 94 S N 2.018 117.717 115.700 -0.001 0.000 2.542 94 S HA 0.947 5.416 4.470 -0.001 0.000 0.293 94 S C -1.073 173.464 174.600 -0.105 0.000 1.089 94 S CA -0.268 57.901 58.200 -0.052 0.000 0.961 94 S CB 1.956 65.054 63.200 -0.170 0.000 1.062 94 S HN 0.749 nan 8.310 nan 0.000 0.483 95 A N 2.006 124.765 122.820 -0.103 0.000 2.594 95 A HA 0.871 5.190 4.320 -0.001 0.000 0.295 95 A C -0.690 176.856 177.584 -0.064 0.000 1.071 95 A CA -0.436 51.556 52.037 -0.074 0.000 0.685 95 A CB 1.437 20.400 19.000 -0.063 0.000 1.285 95 A HN 1.569 nan 8.150 nan 0.000 0.405 96 S N -0.275 115.401 115.700 -0.039 0.000 2.596 96 S HA 0.925 5.394 4.470 -0.001 0.000 0.270 96 S C -0.480 174.111 174.600 -0.016 0.000 1.155 96 S CA 0.116 58.294 58.200 -0.036 0.000 0.827 96 S CB 1.591 64.765 63.200 -0.044 0.000 1.130 96 S HN 2.169 nan 8.310 nan 0.000 0.467 97 T N -1.768 112.772 114.554 -0.023 0.000 2.883 97 T HA 0.912 5.262 4.350 -0.001 0.000 0.296 97 T C 0.355 175.025 174.700 -0.049 0.000 1.117 97 T CA -0.206 61.881 62.100 -0.021 0.000 1.006 97 T CB 1.263 70.126 68.868 -0.008 0.000 1.191 97 T HN 1.345 nan 8.240 nan 0.000 0.508 98 G N 0.086 108.839 108.800 -0.079 0.000 3.382 98 G HA2 0.449 4.409 3.960 -0.001 0.000 0.183 98 G HA3 0.449 4.409 3.960 -0.001 0.000 0.183 98 G C 0.494 175.288 174.900 -0.176 0.000 1.246 98 G CA -0.023 45.004 45.100 -0.122 0.000 0.828 98 G HN 0.792 nan 8.290 nan 0.000 0.728 99 L N -0.277 120.766 121.223 -0.301 0.000 2.042 99 L HA 0.256 4.595 4.340 -0.001 0.000 0.210 99 L C 0.599 177.162 176.870 -0.510 0.000 1.076 99 L CA 1.092 55.657 54.840 -0.458 0.000 0.749 99 L CB -0.745 40.909 42.059 -0.675 0.000 0.893 99 L HN 0.325 nan 8.230 nan 0.000 0.432 100 Y N 0.588 120.819 120.300 -0.116 0.000 2.458 100 Y HA 0.557 5.107 4.550 -0.001 0.000 0.322 100 Y C 0.456 176.324 175.900 -0.054 0.000 1.259 100 Y CA -1.192 56.871 58.100 -0.061 0.000 1.302 100 Y CB 0.673 39.084 38.460 -0.081 0.000 1.314 100 Y HN 0.032 nan 8.280 nan 0.000 0.509 101 K N 0.099 120.601 120.400 0.170 0.000 2.499 101 K HA 0.700 5.020 4.320 -0.001 0.000 0.277 101 K C -1.683 174.970 176.600 0.088 0.000 1.025 101 K CA -0.936 55.404 56.287 0.089 0.000 0.900 101 K CB 3.195 35.729 32.500 0.057 0.000 1.494 101 K HN 0.831 nan 8.250 nan 0.000 0.442 102 E N -0.561 119.681 120.200 0.069 0.000 2.409 102 E HA 0.200 4.550 4.350 -0.001 0.000 0.280 102 E C -1.327 175.313 176.600 0.067 0.000 1.079 102 E CA -0.965 55.479 56.400 0.074 0.000 0.840 102 E CB 1.111 30.862 29.700 0.085 0.000 1.309 102 E HN 0.672 nan 8.360 nan 0.000 0.447 103 T N -0.558 114.042 114.554 0.077 0.000 2.897 103 T HA 0.420 4.769 4.350 -0.001 0.000 0.294 103 T C -0.222 174.534 174.700 0.095 0.000 1.004 103 T CA -0.687 61.457 62.100 0.072 0.000 1.106 103 T CB 0.200 69.113 68.868 0.076 0.000 0.949 103 T HN 0.497 nan 8.240 nan 0.000 0.520 104 N N 1.460 120.202 118.700 0.070 0.000 2.886 104 N HA 0.269 5.009 4.740 -0.001 0.000 0.285 104 N C -1.002 174.545 175.510 0.062 0.000 1.706 104 N CA -0.564 52.532 53.050 0.076 0.000 0.904 104 N CB 0.965 39.467 38.487 0.026 0.000 1.224 104 N HN 0.597 nan 8.380 nan 0.000 0.488 105 T N 1.376 115.996 114.554 0.111 0.000 2.780 105 T HA 0.319 4.669 4.350 -0.001 0.000 0.294 105 T C 0.210 174.996 174.700 0.144 0.000 0.949 105 T CA -0.238 61.916 62.100 0.090 0.000 1.074 105 T CB 1.029 69.958 68.868 0.102 0.000 0.910 105 T HN 0.111 nan 8.240 nan 0.000 0.501 106 I N 4.535 125.139 120.570 0.057 0.000 2.339 106 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 106 I C 0.367 176.604 176.117 0.200 0.000 0.994 106 I CA -0.659 60.720 61.300 0.130 0.000 1.191 106 I CB 1.439 39.411 38.000 -0.047 0.000 1.343 106 I HN 0.513 nan 8.210 nan 0.000 0.458 107 L N 4.341 125.756 121.223 0.319 0.000 2.357 107 L HA 0.137 4.477 4.340 -0.001 0.000 0.211 107 L C 0.891 178.053 176.870 0.487 0.000 1.075 107 L CA 0.737 55.785 54.840 0.346 0.000 0.830 107 L CB -0.339 41.851 42.059 0.219 0.000 0.996 107 L HN 0.787 nan 8.230 nan 0.000 0.467 108 S N -2.719 113.303 115.700 0.537 0.000 2.547 108 S HA 0.550 5.019 4.470 -0.001 0.000 0.270 108 S C -2.105 172.916 174.600 0.703 0.000 1.150 108 S CA -0.741 57.774 58.200 0.524 0.000 0.850 108 S CB 1.725 65.108 63.200 0.304 0.000 1.118 108 S HN 0.085 nan 8.310 nan 0.000 0.461 109 W N 1.909 123.476 121.300 0.445 0.000 3.405 109 W HA 0.717 5.377 4.660 -0.001 0.000 0.329 109 W C -1.703 175.016 176.519 0.333 0.000 1.142 109 W CA -0.414 57.222 57.345 0.485 0.000 1.235 109 W CB 1.579 31.436 29.460 0.663 0.000 1.341 109 W HN 0.909 nan 8.180 nan 0.000 0.481 110 S N 4.966 120.783 115.700 0.194 0.000 2.570 110 S HA 0.827 5.296 4.470 -0.001 0.000 0.286 110 S C -1.753 172.582 174.600 -0.443 0.000 1.099 110 S CA -0.597 57.434 58.200 -0.283 0.000 0.913 110 S CB 2.435 65.570 63.200 -0.109 0.000 1.085 110 S HN 0.348 nan 8.310 nan 0.000 0.480 111 F N 0.973 120.218 119.950 -1.175 0.000 2.608 111 F HA 0.643 5.170 4.527 -0.001 0.000 0.309 111 F C -1.170 174.233 175.800 -0.661 0.000 1.103 111 F CA 0.038 57.470 58.000 -0.947 0.000 0.954 111 F CB 1.972 40.169 39.000 -1.338 0.000 1.267 111 F HN 0.545 nan 8.300 nan 0.000 0.444 112 T N 3.126 117.051 114.554 -1.047 0.000 3.032 112 T HA 0.572 4.921 4.350 -0.001 0.000 0.312 112 T C -1.405 172.846 174.700 -0.748 0.000 1.078 112 T CA -0.840 60.911 62.100 -0.582 0.000 1.028 112 T CB 1.486 70.212 68.868 -0.237 0.000 1.091 112 T HN 0.686 nan 8.240 nan 0.000 0.457 113 S N 2.912 118.385 115.700 -0.379 0.000 2.571 113 S HA 0.751 5.221 4.470 -0.001 0.000 0.284 113 S C -1.275 173.313 174.600 -0.020 0.000 1.128 113 S CA -1.017 57.105 58.200 -0.130 0.000 0.970 113 S CB 1.622 64.883 63.200 0.103 0.000 1.039 113 S HN 0.564 nan 8.310 nan 0.000 0.485 114 K N 1.447 121.845 120.400 -0.003 0.000 2.318 114 K HA 0.690 5.010 4.320 -0.001 0.000 0.249 114 K C -1.771 174.825 176.600 -0.007 0.000 0.942 114 K CA -0.915 55.363 56.287 -0.016 0.000 0.808 114 K CB 2.049 34.524 32.500 -0.042 0.000 1.189 114 K HN 0.539 nan 8.250 nan 0.000 0.428 115 L N 2.500 123.701 121.223 -0.037 0.000 2.457 115 L HA 0.308 4.647 4.340 -0.001 0.000 0.266 115 L C -1.202 175.625 176.870 -0.072 0.000 0.979 115 L CA -0.297 54.505 54.840 -0.064 0.000 0.857 115 L CB 1.334 43.309 42.059 -0.140 0.000 1.213 115 L HN 0.471 nan 8.230 nan 0.000 0.418 116 K N 3.253 123.619 120.400 -0.057 0.000 2.234 116 K HA 0.583 4.902 4.320 -0.001 0.000 0.277 116 K C -0.001 176.571 176.600 -0.048 0.000 1.038 116 K CA -0.124 56.129 56.287 -0.058 0.000 0.888 116 K CB 1.003 33.475 32.500 -0.046 0.000 1.091 116 K HN 0.790 nan 8.250 nan 0.000 0.467 117 S N 2.867 118.537 115.700 -0.050 0.000 2.561 117 S HA 0.274 4.743 4.470 -0.001 0.000 0.282 117 S C 0.139 174.731 174.600 -0.013 0.000 1.123 117 S CA -0.753 57.429 58.200 -0.030 0.000 1.011 117 S CB 0.552 63.735 63.200 -0.029 0.000 1.244 117 S HN 0.665 nan 8.310 nan 0.000 0.503 118 N N 1.569 120.270 118.700 0.000 0.000 3.229 118 N HA 0.392 5.132 4.740 -0.001 0.000 0.275 118 N C -1.213 174.307 175.510 0.017 0.000 1.225 118 N CA 0.019 53.075 53.050 0.010 0.000 1.119 118 N CB 0.254 38.750 38.487 0.015 0.000 1.392 118 N HN 0.487 nan 8.380 nan 0.000 0.520 119 S N -0.575 115.136 115.700 0.019 0.000 2.565 119 S HA 0.217 4.686 4.470 -0.001 0.000 0.274 119 S C -0.485 174.145 174.600 0.051 0.000 1.144 119 S CA -0.805 57.418 58.200 0.039 0.000 0.849 119 S CB 1.700 64.928 63.200 0.047 0.000 1.103 119 S HN 0.126 nan 8.310 nan 0.000 0.455 120 T N 3.561 118.164 114.554 0.083 0.000 2.752 120 T HA 0.340 4.689 4.350 -0.001 0.000 0.295 120 T C 0.889 175.732 174.700 0.239 0.000 0.923 120 T CA 0.764 62.928 62.100 0.106 0.000 1.112 120 T CB -0.254 68.659 68.868 0.075 0.000 0.884 120 T HN 1.081 nan 8.240 nan 0.000 0.525 121 H N 1.156 120.225 119.070 -0.002 0.000 3.642 121 H HA -0.154 4.401 4.556 -0.001 0.000 0.185 121 H C -0.315 175.012 175.328 -0.000 0.000 0.992 121 H CA 1.284 57.331 56.048 -0.003 0.000 1.216 121 H CB -1.418 28.343 29.762 -0.002 0.000 1.055 121 H HN 0.563 nan 8.280 nan 0.000 0.351 122 E N 2.637 122.641 120.200 -0.327 0.000 1.858 122 E HA 0.292 4.641 4.350 -0.001 0.000 0.278 122 E C -0.264 176.201 176.600 -0.226 0.000 1.172 122 E CA 0.679 56.876 56.400 -0.339 0.000 1.127 122 E CB 0.257 29.898 29.700 -0.098 0.000 1.084 122 E HN 0.381 nan 8.360 nan 0.000 0.455 123 T N 2.406 116.797 114.554 -0.272 0.000 2.855 123 T HA 0.487 4.836 4.350 -0.001 0.000 0.281 123 T C -0.223 174.408 174.700 -0.115 0.000 1.007 123 T CA -0.932 61.078 62.100 -0.150 0.000 1.009 123 T CB 0.908 69.701 68.868 -0.125 0.000 0.983 123 T HN 0.130 nan 8.240 nan 0.000 0.455 124 N N 1.038 119.698 118.700 -0.066 0.000 2.314 124 N HA 0.799 5.538 4.740 -0.001 0.000 0.304 124 N C -1.074 174.434 175.510 -0.003 0.000 1.073 124 N CA -0.576 52.463 53.050 -0.018 0.000 0.822 124 N CB 1.919 40.412 38.487 0.009 0.000 1.280 124 N HN 0.832 nan 8.380 nan 0.000 0.489 125 A N 0.801 123.637 122.820 0.026 0.000 2.539 125 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 125 A C -1.829 175.803 177.584 0.081 0.000 1.073 125 A CA -0.479 51.577 52.037 0.031 0.000 0.700 125 A CB 1.255 20.252 19.000 -0.004 0.000 1.296 125 A HN 0.523 nan 8.150 nan 0.000 0.405 126 L N 1.076 122.356 121.223 0.095 0.000 2.431 126 L HA 0.846 5.185 4.340 -0.001 0.000 0.266 126 L C -1.164 175.769 176.870 0.106 0.000 0.978 126 L CA -0.068 54.864 54.840 0.153 0.000 0.822 126 L CB 2.115 44.326 42.059 0.253 0.000 1.310 126 L HN 0.989 nan 8.230 nan 0.000 0.409 127 H N 3.921 122.967 119.070 -0.040 0.000 3.029 127 H HA 0.703 5.258 4.556 -0.001 0.000 0.358 127 H C -1.894 173.325 175.328 -0.180 0.000 1.129 127 H CA -0.594 55.339 56.048 -0.191 0.000 1.230 127 H CB 1.380 31.039 29.762 -0.172 0.000 1.827 127 H HN 0.527 nan 8.280 nan 0.000 0.530 128 F N 3.195 122.510 119.950 -1.059 0.000 2.601 128 F HA 0.642 5.168 4.527 -0.001 0.000 0.309 128 F C -1.767 173.294 175.800 -1.232 0.000 1.089 128 F CA -1.316 56.016 58.000 -1.114 0.000 0.940 128 F CB 1.748 40.010 39.000 -1.230 0.000 1.273 128 F HN 0.591 nan 8.300 nan 0.000 0.450 129 M N 4.078 123.193 119.600 -0.808 0.000 2.224 129 M HA 0.614 5.094 4.480 -0.001 0.000 0.281 129 M C -2.508 173.443 176.300 -0.581 0.000 1.025 129 M CA -0.321 54.637 55.300 -0.570 0.000 0.954 129 M CB 1.614 34.036 32.600 -0.295 0.000 1.639 129 M HN 0.647 nan 8.290 nan 0.000 0.461 130 F N 3.935 123.829 119.950 -0.095 0.000 2.403 130 F HA 0.452 4.979 4.527 -0.001 0.000 0.355 130 F C 0.728 176.390 175.800 -0.230 0.000 1.119 130 F CA -0.649 57.183 58.000 -0.279 0.000 1.007 130 F CB 1.044 39.668 39.000 -0.626 0.000 1.194 130 F HN 0.595 nan 8.300 nan 0.000 0.443 131 N N 1.555 120.245 118.700 -0.018 0.000 2.205 131 N HA 0.096 4.836 4.740 -0.001 0.000 0.201 131 N C -0.315 175.209 175.510 0.023 0.000 1.128 131 N CA 0.323 53.393 53.050 0.034 0.000 0.867 131 N CB 0.567 39.077 38.487 0.039 0.000 0.996 131 N HN 0.548 nan 8.380 nan 0.000 0.503 132 Q N -0.261 119.488 119.800 -0.084 0.000 2.386 132 Q HA 0.322 4.661 4.340 -0.001 0.000 0.274 132 Q C -1.575 174.318 176.000 -0.178 0.000 1.011 132 Q CA -0.354 55.441 55.803 -0.013 0.000 0.867 132 Q CB 1.666 30.430 28.738 0.043 0.000 1.409 132 Q HN -0.029 nan 8.270 nan 0.000 0.395 133 F N 0.770 120.782 119.950 0.103 0.000 2.493 133 F HA 0.437 4.964 4.527 -0.001 0.000 0.329 133 F C 0.847 176.666 175.800 0.033 0.000 1.126 133 F CA -0.599 57.425 58.000 0.041 0.000 0.937 133 F CB 1.967 40.966 39.000 -0.001 0.000 1.146 133 F HN 0.426 nan 8.300 nan 0.000 0.442 134 S N 2.836 118.638 115.700 0.171 0.000 2.693 134 S HA 0.319 4.788 4.470 -0.001 0.000 0.276 134 S C 0.952 175.607 174.600 0.091 0.000 1.192 134 S CA -0.821 57.445 58.200 0.109 0.000 0.994 134 S CB 1.236 64.480 63.200 0.073 0.000 1.012 134 S HN 0.699 nan 8.310 nan 0.000 0.550 135 K N -0.064 120.372 120.400 0.060 0.000 2.439 135 K HA 0.036 4.356 4.320 -0.001 0.000 0.197 135 K C -0.321 176.294 176.600 0.024 0.000 1.041 135 K CA 0.731 57.041 56.287 0.039 0.000 0.970 135 K CB -0.552 31.966 32.500 0.030 0.000 0.773 135 K HN 0.625 nan 8.250 nan 0.000 0.479 136 D N 1.662 122.077 120.400 0.025 0.000 2.613 136 D HA 0.024 4.663 4.640 -0.001 0.000 0.312 136 D C -0.967 175.337 176.300 0.007 0.000 1.202 136 D CA -0.355 53.650 54.000 0.008 0.000 0.825 136 D CB 0.521 41.322 40.800 0.001 0.000 1.113 136 D HN -0.119 nan 8.370 nan 0.000 0.502 137 Q N 1.738 121.546 119.800 0.014 0.000 2.815 137 Q HA 0.109 4.448 4.340 -0.001 0.000 0.235 137 Q C 0.823 176.808 176.000 -0.024 0.000 1.354 137 Q CA 0.295 56.105 55.803 0.013 0.000 0.953 137 Q CB 0.194 28.949 28.738 0.028 0.000 1.613 137 Q HN 0.224 nan 8.270 nan 0.000 0.572 138 K N 0.913 121.283 120.400 -0.050 0.000 2.519 138 K HA -0.130 4.190 4.320 -0.001 0.000 0.196 138 K C 0.060 176.523 176.600 -0.228 0.000 1.041 138 K CA 1.162 57.370 56.287 -0.132 0.000 0.954 138 K CB 0.305 32.717 32.500 -0.147 0.000 0.774 138 K HN 0.572 nan 8.250 nan 0.000 0.480 139 D N -0.157 120.171 120.400 -0.119 0.000 2.368 139 D HA 0.059 4.698 4.640 -0.001 0.000 0.218 139 D C 0.105 176.365 176.300 -0.067 0.000 1.112 139 D CA 0.001 53.915 54.000 -0.143 0.000 0.834 139 D CB 0.066 40.897 40.800 0.052 0.000 0.953 139 D HN 0.018 nan 8.370 nan 0.000 0.505 140 L N 0.247 121.463 121.223 -0.013 0.000 2.370 140 L HA 0.497 4.836 4.340 -0.001 0.000 0.266 140 L C -0.505 176.412 176.870 0.077 0.000 1.002 140 L CA -1.104 53.762 54.840 0.044 0.000 0.818 140 L CB 2.747 44.817 42.059 0.019 0.000 1.325 140 L HN -0.192 nan 8.230 nan 0.000 0.418 141 I N 3.894 124.514 120.570 0.083 0.000 2.330 141 I HA 0.305 4.475 4.170 -0.001 0.000 0.286 141 I C -0.453 175.681 176.117 0.028 0.000 1.025 141 I CA -0.302 61.035 61.300 0.062 0.000 1.197 141 I CB 1.040 39.049 38.000 0.014 0.000 1.358 141 I HN 0.293 nan 8.210 nan 0.000 0.467 142 L N 7.141 128.370 121.223 0.010 0.000 2.292 142 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 142 L C -0.175 176.685 176.870 -0.018 0.000 1.065 142 L CA -0.476 54.356 54.840 -0.013 0.000 0.806 142 L CB 0.956 42.999 42.059 -0.027 0.000 1.175 142 L HN 0.567 nan 8.230 nan 0.000 0.431 143 Q N 1.505 121.289 119.800 -0.027 0.000 2.387 143 Q HA 0.614 4.953 4.340 -0.001 0.000 0.273 143 Q C 0.471 176.443 176.000 -0.048 0.000 1.089 143 Q CA -0.285 55.497 55.803 -0.035 0.000 0.824 143 Q CB 2.529 31.245 28.738 -0.036 0.000 1.367 143 Q HN 0.813 nan 8.270 nan 0.000 0.443 144 G N 2.029 110.800 108.800 -0.049 0.000 2.583 144 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.292 144 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.292 144 G C -0.021 174.852 174.900 -0.046 0.000 1.203 144 G CA 0.458 45.527 45.100 -0.051 0.000 0.987 144 G HN 0.741 nan 8.290 nan 0.000 0.554 145 D N 2.061 122.432 120.400 -0.049 0.000 2.340 145 D HA 0.445 5.085 4.640 -0.001 0.000 0.220 145 D C 1.421 177.692 176.300 -0.049 0.000 1.039 145 D CA 0.921 54.895 54.000 -0.044 0.000 0.866 145 D CB -0.195 40.580 40.800 -0.041 0.000 0.913 145 D HN 0.848 nan 8.370 nan 0.000 0.523 146 A N 0.931 123.716 122.820 -0.058 0.000 2.477 146 A HA 0.465 4.784 4.320 -0.001 0.000 0.246 146 A C 0.762 178.307 177.584 -0.065 0.000 1.078 146 A CA 0.102 52.096 52.037 -0.072 0.000 0.770 146 A CB 0.152 19.101 19.000 -0.085 0.000 1.011 146 A HN 0.170 nan 8.150 nan 0.000 0.494 147 T N -0.896 113.613 114.554 -0.076 0.000 2.868 147 T HA 0.780 5.130 4.350 -0.001 0.000 0.306 147 T C -0.185 174.465 174.700 -0.083 0.000 1.224 147 T CA -0.064 62.000 62.100 -0.061 0.000 1.012 147 T CB 1.431 70.276 68.868 -0.039 0.000 1.221 147 T HN 1.234 nan 8.240 nan 0.000 0.499 148 T N -2.645 111.876 114.554 -0.054 0.000 2.807 148 T HA 0.761 5.111 4.350 -0.001 0.000 0.277 148 T C 1.311 176.019 174.700 0.013 0.000 1.006 148 T CA -0.082 61.993 62.100 -0.042 0.000 1.006 148 T CB 0.953 69.825 68.868 0.006 0.000 1.274 148 T HN 2.171 nan 8.240 nan 0.000 0.569 149 G N 0.752 109.591 108.800 0.065 0.000 2.304 149 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.252 149 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.252 149 G C 0.413 175.348 174.900 0.057 0.000 1.014 149 G CA 0.394 45.536 45.100 0.069 0.000 0.619 149 G HN 1.511 nan 8.290 nan 0.000 0.525 150 T N 1.478 116.055 114.554 0.038 0.000 3.058 150 T HA 0.419 4.768 4.350 -0.001 0.000 0.249 150 T C 0.463 175.194 174.700 0.052 0.000 0.949 150 T CA 0.601 62.721 62.100 0.033 0.000 1.204 150 T CB 0.035 68.912 68.868 0.014 0.000 0.963 150 T HN 0.635 nan 8.240 nan 0.000 0.634 151 D N 1.527 121.963 120.400 0.059 0.000 3.017 151 D HA -0.189 4.451 4.640 -0.001 0.000 0.220 151 D C 1.200 177.559 176.300 0.098 0.000 1.141 151 D CA 1.036 55.077 54.000 0.069 0.000 0.848 151 D CB -1.597 39.242 40.800 0.065 0.000 1.102 151 D HN 1.117 nan 8.370 nan 0.000 0.427 152 G N -0.356 108.513 108.800 0.115 0.000 2.148 152 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 152 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 152 G C 0.178 175.238 174.900 0.267 0.000 0.981 152 G CA 0.533 45.734 45.100 0.168 0.000 0.670 152 G HN 0.476 nan 8.290 nan 0.000 0.528 153 N N -0.781 118.034 118.700 0.191 0.000 2.525 153 N HA 0.688 5.427 4.740 -0.001 0.000 0.288 153 N C -0.753 174.714 175.510 -0.073 0.000 1.242 153 N CA -0.607 52.535 53.050 0.154 0.000 0.905 153 N CB 1.800 40.342 38.487 0.091 0.000 1.258 153 N HN 0.315 nan 8.380 nan 0.000 0.551 154 L N 0.991 122.001 121.223 -0.355 0.000 2.319 154 L HA 0.373 4.713 4.340 -0.001 0.000 0.281 154 L C -0.691 176.026 176.870 -0.256 0.000 1.005 154 L CA -0.305 54.225 54.840 -0.516 0.000 0.828 154 L CB 0.885 42.277 42.059 -1.112 0.000 1.227 154 L HN 0.296 nan 8.230 nan 0.000 0.415 155 E N 5.948 126.051 120.200 -0.162 0.000 2.081 155 E HA 0.210 4.560 4.350 -0.001 0.000 0.276 155 E C 0.658 177.197 176.600 -0.102 0.000 0.950 155 E CA -0.169 56.175 56.400 -0.092 0.000 0.776 155 E CB 1.743 31.412 29.700 -0.051 0.000 1.094 155 E HN 0.781 nan 8.360 nan 0.000 0.402 156 L N 1.457 122.622 121.223 -0.097 0.000 2.179 156 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 156 L C 1.269 178.098 176.870 -0.068 0.000 1.096 156 L CA 1.035 55.817 54.840 -0.098 0.000 0.779 156 L CB -0.110 41.883 42.059 -0.110 0.000 0.922 156 L HN 0.428 nan 8.230 nan 0.000 0.443 157 T N -3.452 111.075 114.554 -0.045 0.000 2.907 157 T HA 0.448 4.798 4.350 -0.001 0.000 0.290 157 T C -0.025 174.661 174.700 -0.024 0.000 1.066 157 T CA -1.087 60.993 62.100 -0.034 0.000 1.012 157 T CB 1.699 70.552 68.868 -0.025 0.000 1.184 157 T HN -0.174 nan 8.240 nan 0.000 0.522 158 R N 0.617 121.105 120.500 -0.020 0.000 2.522 158 R HA 0.464 4.803 4.340 -0.001 0.000 0.284 158 R C -0.782 175.516 176.300 -0.003 0.000 1.032 158 R CA -0.211 55.881 56.100 -0.014 0.000 1.049 158 R CB 0.177 30.468 30.300 -0.015 0.000 0.956 158 R HN 0.568 nan 8.270 nan 0.000 0.422 159 V N 2.233 122.147 119.914 -0.001 0.000 2.577 159 V HA 0.174 4.294 4.120 -0.001 0.000 0.303 159 V C 0.508 176.606 176.094 0.006 0.000 1.042 159 V CA -0.956 61.349 62.300 0.008 0.000 0.872 159 V CB 1.877 33.708 31.823 0.012 0.000 0.998 159 V HN 0.945 nan 8.190 nan 0.000 0.423 160 S N 3.286 118.991 115.700 0.008 0.000 2.596 160 S HA 0.106 4.576 4.470 -0.001 0.000 0.260 160 S C 1.300 175.906 174.600 0.009 0.000 1.336 160 S CA 0.320 58.524 58.200 0.007 0.000 0.993 160 S CB 0.879 64.084 63.200 0.008 0.000 0.923 160 S HN 0.697 nan 8.310 nan 0.000 0.567 161 S N 1.323 117.028 115.700 0.008 0.000 2.493 161 S HA -0.122 4.348 4.470 -0.001 0.000 0.243 161 S C 1.185 175.793 174.600 0.012 0.000 0.991 161 S CA 1.400 59.605 58.200 0.009 0.000 0.957 161 S CB -0.960 62.245 63.200 0.008 0.000 0.756 161 S HN 0.934 nan 8.310 nan 0.000 0.521 162 N N -0.161 118.547 118.700 0.013 0.000 2.251 162 N HA 0.373 5.112 4.740 -0.001 0.000 0.217 162 N C 0.772 176.293 175.510 0.019 0.000 1.124 162 N CA 0.328 53.387 53.050 0.015 0.000 0.843 162 N CB 0.357 38.852 38.487 0.014 0.000 1.024 162 N HN 0.170 nan 8.380 nan 0.000 0.501 163 G N -0.766 108.046 108.800 0.020 0.000 2.137 163 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.237 163 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.237 163 G C -0.360 174.556 174.900 0.026 0.000 1.002 163 G CA 0.117 45.232 45.100 0.024 0.000 0.702 163 G HN 0.370 nan 8.290 nan 0.000 0.515 164 S N 2.441 118.154 115.700 0.023 0.000 2.457 164 S HA 0.597 5.067 4.470 -0.001 0.000 0.289 164 S C -1.800 172.814 174.600 0.025 0.000 1.163 164 S CA -0.906 57.309 58.200 0.025 0.000 1.078 164 S CB 2.191 65.404 63.200 0.022 0.000 0.987 164 S HN 0.348 nan 8.310 nan 0.000 0.482 165 P HA 0.216 nan 4.420 nan 0.000 0.275 165 P C -0.921 176.393 177.300 0.024 0.000 1.227 165 P CA -0.485 62.632 63.100 0.030 0.000 0.781 165 P CB 0.612 32.337 31.700 0.042 0.000 0.906 166 Q N 0.766 120.574 119.800 0.013 0.000 2.235 166 Q HA 0.592 4.932 4.340 -0.001 0.000 0.256 166 Q C 0.617 176.616 176.000 -0.001 0.000 0.951 166 Q CA -0.274 55.531 55.803 0.004 0.000 0.890 166 Q CB 1.178 29.913 28.738 -0.004 0.000 1.279 166 Q HN 0.586 nan 8.270 nan 0.000 0.444 167 G N -0.023 108.770 108.800 -0.011 0.000 2.580 167 G HA2 0.353 4.313 3.960 -0.001 0.000 0.278 167 G HA3 0.353 4.313 3.960 -0.001 0.000 0.278 167 G C -0.510 174.367 174.900 -0.039 0.000 1.212 167 G CA -0.323 44.760 45.100 -0.028 0.000 0.939 167 G HN 0.701 nan 8.290 nan 0.000 0.513 168 S N -1.620 114.048 115.700 -0.053 0.000 3.631 168 S HA -0.164 4.305 4.470 -0.001 0.000 0.366 168 S C 0.345 174.919 174.600 -0.043 0.000 0.993 168 S CA 1.022 59.190 58.200 -0.052 0.000 1.167 168 S CB -1.354 61.814 63.200 -0.054 0.000 0.909 168 S HN 1.079 nan 8.310 nan 0.000 0.478 169 S N 0.218 115.894 115.700 -0.039 0.000 2.536 169 S HA 0.819 5.288 4.470 -0.001 0.000 0.298 169 S C -0.434 174.139 174.600 -0.045 0.000 1.083 169 S CA -0.314 57.863 58.200 -0.038 0.000 0.995 169 S CB 1.501 64.683 63.200 -0.030 0.000 1.058 169 S HN 0.728 nan 8.310 nan 0.000 0.488 170 V N 1.351 121.234 119.914 -0.053 0.000 2.760 170 V HA 0.996 5.116 4.120 -0.001 0.000 0.309 170 V C 0.242 176.293 176.094 -0.071 0.000 1.077 170 V CA -0.565 61.694 62.300 -0.067 0.000 0.910 170 V CB 1.154 32.929 31.823 -0.080 0.000 1.008 170 V HN 1.076 nan 8.190 nan 0.000 0.424 171 G N 2.709 111.461 108.800 -0.080 0.000 2.718 171 G HA2 0.818 4.778 3.960 -0.001 0.000 0.295 171 G HA3 0.818 4.778 3.960 -0.001 0.000 0.295 171 G C -1.493 173.355 174.900 -0.087 0.000 1.421 171 G CA -0.971 44.081 45.100 -0.079 0.000 0.902 171 G HN 0.719 nan 8.290 nan 0.000 0.501 172 R N -0.854 119.604 120.500 -0.070 0.000 2.739 172 R HA 0.775 5.114 4.340 -0.001 0.000 0.271 172 R C -1.254 175.030 176.300 -0.027 0.000 1.010 172 R CA -0.830 55.252 56.100 -0.030 0.000 0.897 172 R CB 2.657 32.959 30.300 0.003 0.000 1.236 172 R HN 0.907 nan 8.270 nan 0.000 0.466 173 A N 2.347 125.153 122.820 -0.023 0.000 2.414 173 A HA 0.621 4.941 4.320 -0.001 0.000 0.286 173 A C -1.614 175.997 177.584 0.045 0.000 1.073 173 A CA -0.559 51.469 52.037 -0.014 0.000 0.727 173 A CB 0.809 19.762 19.000 -0.079 0.000 1.215 173 A HN 0.375 nan 8.150 nan 0.000 0.430 174 L N 2.193 123.475 121.223 0.099 0.000 2.346 174 L HA 0.582 4.921 4.340 -0.001 0.000 0.276 174 L C -0.177 176.796 176.870 0.172 0.000 1.006 174 L CA -0.442 54.469 54.840 0.119 0.000 0.817 174 L CB 1.386 43.468 42.059 0.038 0.000 1.272 174 L HN 0.683 nan 8.230 nan 0.000 0.421 175 F N 1.362 121.334 119.950 0.036 0.000 2.572 175 F HA 0.015 4.541 4.527 -0.001 0.000 0.370 175 F C 1.145 176.926 175.800 -0.032 0.000 1.103 175 F CA 0.088 58.007 58.000 -0.134 0.000 1.286 175 F CB 0.403 39.127 39.000 -0.461 0.000 1.105 175 F HN 0.496 nan 8.300 nan 0.000 0.583 176 Y N 4.470 124.264 120.300 -0.843 0.000 2.114 176 Y HA -0.075 4.475 4.550 -0.001 0.000 0.282 176 Y C 1.355 176.956 175.900 -0.497 0.000 1.165 176 Y CA 1.651 59.394 58.100 -0.596 0.000 1.148 176 Y CB -0.581 37.551 38.460 -0.547 0.000 0.972 176 Y HN 0.599 nan 8.280 nan 0.000 0.504 177 A N 0.851 123.319 122.820 -0.585 0.000 2.401 177 A HA 0.366 4.686 4.320 -0.001 0.000 0.259 177 A C -2.420 175.189 177.584 0.042 0.000 1.103 177 A CA -1.330 50.610 52.037 -0.162 0.000 0.789 177 A CB -0.328 18.698 19.000 0.044 0.000 1.035 177 A HN 0.168 nan 8.150 nan 0.000 0.491 178 P HA 0.336 nan 4.420 nan 0.000 0.271 178 P C -0.875 176.669 177.300 0.406 0.000 1.218 178 P CA -0.128 63.083 63.100 0.185 0.000 0.780 178 P CB 0.937 32.691 31.700 0.091 0.000 0.901 179 V N 2.302 122.438 119.914 0.371 0.000 2.555 179 V HA 0.202 4.322 4.120 -0.001 0.000 0.302 179 V C 0.029 176.163 176.094 0.067 0.000 1.038 179 V CA -0.504 61.971 62.300 0.291 0.000 0.887 179 V CB 1.267 33.212 31.823 0.203 0.000 0.991 179 V HN 0.574 nan 8.190 nan 0.000 0.434 180 H N 3.614 122.454 119.070 -0.384 0.000 3.014 180 H HA 0.232 4.787 4.556 -0.001 0.000 0.266 180 H C 0.891 175.994 175.328 -0.375 0.000 1.455 180 H CA -0.532 54.940 56.048 -0.961 0.000 1.402 180 H CB 0.781 29.874 29.762 -1.115 0.000 1.626 180 H HN 0.649 nan 8.280 nan 0.000 0.520 181 I N 5.719 126.251 120.570 -0.064 0.000 2.439 181 I HA -0.084 4.085 4.170 -0.001 0.000 0.251 181 I C 0.159 176.414 176.117 0.229 0.000 1.139 181 I CA 0.713 62.092 61.300 0.133 0.000 1.438 181 I CB -0.001 38.113 38.000 0.191 0.000 1.085 181 I HN 0.570 nan 8.210 nan 0.000 0.427 182 W N -0.270 121.016 121.300 -0.024 0.000 3.025 182 W HA 0.618 5.278 4.660 -0.001 0.000 0.343 182 W C -1.107 175.321 176.519 -0.151 0.000 1.246 182 W CA -0.842 56.472 57.345 -0.050 0.000 1.178 182 W CB 0.690 30.175 29.460 0.042 0.000 1.463 182 W HN -0.074 nan 8.180 nan 0.000 0.578 183 E N 0.378 120.652 120.200 0.125 0.000 2.372 183 E HA 0.372 4.721 4.350 -0.001 0.000 0.279 183 E C -1.354 175.390 176.600 0.241 0.000 0.946 183 E CA -0.502 55.863 56.400 -0.058 0.000 0.769 183 E CB 2.242 31.766 29.700 -0.293 0.000 1.230 183 E HN 0.295 nan 8.360 nan 0.000 0.442 184 S N 1.984 117.814 115.700 0.217 0.000 3.940 184 S HA 0.235 4.705 4.470 -0.001 0.000 0.210 184 S C -0.030 174.640 174.600 0.117 0.000 1.419 184 S CA 0.284 58.626 58.200 0.236 0.000 0.912 184 S CB -0.168 63.197 63.200 0.275 0.000 1.489 184 S HN 0.567 nan 8.310 nan 0.000 0.469 185 S N -0.754 114.995 115.700 0.082 0.000 4.487 185 S HA 0.169 4.638 4.470 -0.001 0.000 0.061 185 S C -0.215 174.399 174.600 0.022 0.000 0.856 185 S CA -0.137 58.091 58.200 0.046 0.000 0.965 185 S CB -0.986 62.236 63.200 0.037 0.000 0.573 185 S HN 0.671 nan 8.310 nan 0.000 0.780 186 A N 1.024 123.862 122.820 0.029 0.000 2.304 186 A HA 0.836 5.156 4.320 -0.001 0.000 0.323 186 A C 1.128 178.720 177.584 0.014 0.000 1.195 186 A CA -0.369 51.672 52.037 0.007 0.000 0.826 186 A CB 1.196 20.197 19.000 0.002 0.000 1.184 186 A HN 0.658 nan 8.150 nan 0.000 0.496 187 V N 2.362 122.275 119.914 -0.002 0.000 2.283 187 V HA -0.045 4.075 4.120 -0.001 0.000 0.243 187 V C 0.621 176.709 176.094 -0.011 0.000 1.039 187 V CA 1.708 64.005 62.300 -0.006 0.000 1.016 187 V CB -0.524 31.291 31.823 -0.013 0.000 0.650 187 V HN 0.659 nan 8.190 nan 0.000 0.449 188 V N -1.263 118.642 119.914 -0.015 0.000 2.841 188 V HA 0.899 5.018 4.120 -0.001 0.000 0.310 188 V C -0.590 175.501 176.094 -0.006 0.000 1.090 188 V CA -0.452 61.835 62.300 -0.021 0.000 0.930 188 V CB 1.453 33.252 31.823 -0.039 0.000 1.014 188 V HN 0.260 nan 8.190 nan 0.000 0.425 189 A N 2.697 125.528 122.820 0.018 0.000 2.422 189 A HA 1.027 5.347 4.320 -0.001 0.000 0.302 189 A C -0.353 177.281 177.584 0.084 0.000 1.041 189 A CA -0.021 52.058 52.037 0.069 0.000 0.708 189 A CB 1.981 21.066 19.000 0.141 0.000 1.257 189 A HN 1.749 nan 8.150 nan 0.000 0.414 190 S N 0.429 116.191 115.700 0.104 0.000 2.588 190 S HA 0.892 5.362 4.470 -0.001 0.000 0.269 190 S C -0.942 173.755 174.600 0.162 0.000 1.157 190 S CA -0.561 57.685 58.200 0.076 0.000 0.824 190 S CB 1.214 64.377 63.200 -0.062 0.000 1.126 190 S HN 1.996 nan 8.310 nan 0.000 0.464 191 F N -0.859 119.122 119.950 0.051 0.000 2.654 191 F HA 0.893 5.419 4.527 -0.001 0.000 0.308 191 F C -1.301 174.442 175.800 -0.095 0.000 1.108 191 F CA -0.787 57.152 58.000 -0.103 0.000 0.957 191 F CB 1.316 40.314 39.000 -0.003 0.000 1.309 191 F HN 0.944 nan 8.300 nan 0.000 0.446 192 E N 2.231 122.438 120.200 0.012 0.000 2.308 192 E HA 0.824 5.174 4.350 -0.001 0.000 0.275 192 E C -2.003 174.600 176.600 0.005 0.000 0.890 192 E CA -1.345 55.066 56.400 0.017 0.000 0.754 192 E CB 2.212 31.878 29.700 -0.056 0.000 1.207 192 E HN 1.144 nan 8.360 nan 0.000 0.426 193 A N 2.449 125.331 122.820 0.102 0.000 2.393 193 A HA 0.759 5.079 4.320 -0.001 0.000 0.306 193 A C -0.834 176.783 177.584 0.054 0.000 1.050 193 A CA -0.633 51.460 52.037 0.093 0.000 0.724 193 A CB 2.090 21.056 19.000 -0.057 0.000 1.248 193 A HN 0.560 nan 8.150 nan 0.000 0.424 194 T N 1.852 116.484 114.554 0.131 0.000 2.912 194 T HA 0.736 5.086 4.350 -0.001 0.000 0.299 194 T C -0.984 173.887 174.700 0.285 0.000 1.052 194 T CA -0.229 61.852 62.100 -0.032 0.000 0.996 194 T CB 0.976 69.736 68.868 -0.179 0.000 1.070 194 T HN 1.138 nan 8.240 nan 0.000 0.465 195 F N -0.701 119.268 119.950 0.032 0.000 2.654 195 F HA 0.788 5.315 4.527 -0.001 0.000 0.308 195 F C -0.479 175.407 175.800 0.144 0.000 1.108 195 F CA -1.120 56.987 58.000 0.179 0.000 0.957 195 F CB 1.054 40.169 39.000 0.193 0.000 1.309 195 F HN 0.577 nan 8.300 nan 0.000 0.446 196 T N 0.708 115.436 114.554 0.291 0.000 2.855 196 T HA 0.842 5.192 4.350 -0.001 0.000 0.281 196 T C -0.990 173.882 174.700 0.287 0.000 1.007 196 T CA -0.555 61.584 62.100 0.066 0.000 1.009 196 T CB 1.687 70.567 68.868 0.020 0.000 0.983 196 T HN 0.987 nan 8.240 nan 0.000 0.455 197 F N 0.679 120.728 119.950 0.165 0.000 2.643 197 F HA 0.854 5.381 4.527 -0.001 0.000 0.314 197 F C -1.824 174.086 175.800 0.184 0.000 1.096 197 F CA -1.956 56.174 58.000 0.216 0.000 0.953 197 F CB 1.472 40.645 39.000 0.288 0.000 1.345 197 F HN 0.605 nan 8.300 nan 0.000 0.468 198 L N 3.193 124.616 121.223 0.332 0.000 2.427 198 L HA 0.593 4.933 4.340 -0.001 0.000 0.264 198 L C -1.562 175.488 176.870 0.301 0.000 0.989 198 L CA -0.708 54.279 54.840 0.245 0.000 0.865 198 L CB 1.095 43.242 42.059 0.146 0.000 1.209 198 L HN 0.683 nan 8.230 nan 0.000 0.430 199 I N 5.114 125.907 120.570 0.372 0.000 2.312 199 I HA 0.362 4.532 4.170 -0.001 0.000 0.290 199 I C -0.206 176.020 176.117 0.181 0.000 1.008 199 I CA -0.358 61.114 61.300 0.286 0.000 1.226 199 I CB 0.752 38.964 38.000 0.352 0.000 1.371 199 I HN 0.495 nan 8.210 nan 0.000 0.468 200 K N 4.367 124.844 120.400 0.128 0.000 2.345 200 K HA 0.528 4.847 4.320 -0.001 0.000 0.255 200 K C -0.771 175.872 176.600 0.072 0.000 0.934 200 K CA -0.654 55.685 56.287 0.087 0.000 0.801 200 K CB 2.388 34.932 32.500 0.074 0.000 1.137 200 K HN 0.377 nan 8.250 nan 0.000 0.424 201 S N 3.193 118.927 115.700 0.057 0.000 2.745 201 S HA 0.297 4.766 4.470 -0.001 0.000 0.283 201 S C -2.049 172.579 174.600 0.048 0.000 1.170 201 S CA -1.828 56.406 58.200 0.057 0.000 1.119 201 S CB 0.914 64.147 63.200 0.056 0.000 1.035 201 S HN 0.333 nan 8.310 nan 0.000 0.483 202 P HA -0.166 nan 4.420 nan 0.000 0.218 202 P C 0.166 177.489 177.300 0.038 0.000 1.154 202 P CA 1.516 64.639 63.100 0.039 0.000 0.872 202 P CB 0.006 31.730 31.700 0.040 0.000 0.790 203 D N -3.307 117.123 120.400 0.050 0.000 2.427 203 D HA 0.159 4.799 4.640 -0.001 0.000 0.224 203 D C -0.306 176.025 176.300 0.051 0.000 1.157 203 D CA -0.335 53.692 54.000 0.044 0.000 0.828 203 D CB -0.654 40.173 40.800 0.045 0.000 0.974 203 D HN -0.227 nan 8.370 nan 0.000 0.498 204 S N 0.228 115.958 115.700 0.049 0.000 3.559 204 S HA -0.275 4.195 4.470 -0.001 0.000 0.369 204 S C -0.455 174.203 174.600 0.095 0.000 0.987 204 S CA 0.583 58.810 58.200 0.045 0.000 1.187 204 S CB -1.895 61.318 63.200 0.021 0.000 0.914 204 S HN 0.774 nan 8.310 nan 0.000 0.480 205 H N 0.121 119.161 119.070 -0.050 0.000 2.596 205 H HA 0.345 4.901 4.556 -0.001 0.000 0.240 205 H C -2.525 172.771 175.328 -0.053 0.000 1.406 205 H CA -1.117 54.864 56.048 -0.113 0.000 1.504 205 H CB 0.844 30.464 29.762 -0.236 0.000 1.688 205 H HN 0.170 nan 8.280 nan 0.000 0.546 206 P HA 0.516 nan 4.420 nan 0.000 0.274 206 P C -0.981 176.341 177.300 0.037 0.000 1.237 206 P CA -0.380 62.717 63.100 -0.004 0.000 0.793 206 P CB 2.004 33.711 31.700 0.011 0.000 0.977 207 A N 1.361 124.232 122.820 0.085 0.000 2.585 207 A HA 0.374 4.694 4.320 -0.001 0.000 0.299 207 A C -0.648 176.974 177.584 0.064 0.000 1.047 207 A CA -0.426 51.667 52.037 0.093 0.000 0.723 207 A CB 0.259 19.268 19.000 0.014 0.000 1.275 207 A HN 0.415 nan 8.150 nan 0.000 0.408 208 D N -0.023 120.412 120.400 0.058 0.000 2.473 208 D HA 0.461 5.100 4.640 -0.001 0.000 0.230 208 D C 0.662 177.020 176.300 0.097 0.000 1.097 208 D CA 1.328 55.378 54.000 0.083 0.000 0.861 208 D CB 1.097 41.925 40.800 0.045 0.000 1.114 208 D HN 1.467 nan 8.370 nan 0.000 0.500 209 G N 0.006 108.851 108.800 0.074 0.000 2.347 209 G HA2 0.165 4.125 3.960 -0.001 0.000 0.321 209 G HA3 0.165 4.125 3.960 -0.001 0.000 0.321 209 G C -1.624 173.286 174.900 0.016 0.000 1.412 209 G CA -0.977 44.164 45.100 0.069 0.000 0.990 209 G HN 0.012 nan 8.290 nan 0.000 0.637 210 I N 0.322 120.880 120.570 -0.019 0.000 2.648 210 I HA 0.781 4.950 4.170 -0.001 0.000 0.304 210 I C 0.438 176.522 176.117 -0.056 0.000 1.009 210 I CA -0.967 60.294 61.300 -0.065 0.000 1.114 210 I CB 2.104 40.040 38.000 -0.107 0.000 1.293 210 I HN 1.098 nan 8.210 nan 0.000 0.449 211 A N 4.212 126.998 122.820 -0.057 0.000 2.488 211 A HA 0.569 4.889 4.320 -0.001 0.000 0.295 211 A C -1.446 176.158 177.584 0.034 0.000 1.045 211 A CA -0.390 51.658 52.037 0.020 0.000 0.703 211 A CB 1.210 20.221 19.000 0.018 0.000 1.271 211 A HN 0.545 nan 8.150 nan 0.000 0.400 212 F N 4.049 123.988 119.950 -0.019 0.000 2.411 212 F HA 0.749 5.276 4.527 -0.001 0.000 0.350 212 F C -0.717 175.132 175.800 0.081 0.000 1.114 212 F CA -1.171 56.779 58.000 -0.084 0.000 1.135 212 F CB 0.479 39.519 39.000 0.067 0.000 1.120 212 F HN 0.584 nan 8.300 nan 0.000 0.495 213 F N 5.100 124.452 119.950 -0.997 0.000 2.650 213 F HA 0.845 5.372 4.527 -0.001 0.000 0.320 213 F C -1.896 173.451 175.800 -0.755 0.000 1.091 213 F CA -1.804 55.769 58.000 -0.712 0.000 0.962 213 F CB 1.200 39.962 39.000 -0.397 0.000 1.363 213 F HN 0.252 nan 8.300 nan 0.000 0.482 214 I N 2.138 122.543 120.570 -0.275 0.000 2.499 214 I HA 0.618 4.788 4.170 -0.001 0.000 0.288 214 I C -0.677 175.465 176.117 0.042 0.000 1.048 214 I CA -0.429 60.738 61.300 -0.222 0.000 1.062 214 I CB 2.155 40.054 38.000 -0.169 0.000 1.238 214 I HN 0.940 nan 8.210 nan 0.000 0.426 215 S N 3.767 119.505 115.700 0.065 0.000 2.776 215 S HA 0.518 4.987 4.470 -0.001 0.000 0.292 215 S C -1.073 173.569 174.600 0.070 0.000 1.187 215 S CA -1.114 57.147 58.200 0.101 0.000 0.834 215 S CB 1.334 64.626 63.200 0.153 0.000 1.199 215 S HN 0.624 nan 8.310 nan 0.000 0.514 216 N N 0.414 119.151 118.700 0.062 0.000 2.479 216 N HA 0.131 4.870 4.740 -0.001 0.000 0.257 216 N C 1.144 176.675 175.510 0.034 0.000 1.232 216 N CA -0.408 52.674 53.050 0.054 0.000 0.920 216 N CB 0.272 38.783 38.487 0.041 0.000 1.105 216 N HN 0.694 nan 8.380 nan 0.000 0.444 217 I N 0.010 120.596 120.570 0.027 0.000 2.300 217 I HA -0.317 3.852 4.170 -0.001 0.000 0.252 217 I C 0.806 176.901 176.117 -0.036 0.000 1.119 217 I CA 1.665 62.960 61.300 -0.008 0.000 1.384 217 I CB -0.362 37.622 38.000 -0.026 0.000 1.062 217 I HN 0.622 nan 8.210 nan 0.000 0.426 218 D N -0.247 120.136 120.400 -0.030 0.000 2.587 218 D HA 0.077 4.716 4.640 -0.001 0.000 0.233 218 D C 0.257 176.536 176.300 -0.034 0.000 1.213 218 D CA -0.143 53.832 54.000 -0.042 0.000 0.827 218 D CB -0.121 40.651 40.800 -0.047 0.000 1.006 218 D HN -0.049 nan 8.370 nan 0.000 0.490 219 S N 0.032 115.719 115.700 -0.021 0.000 2.562 219 S HA 0.348 4.817 4.470 -0.001 0.000 0.281 219 S C 0.121 174.689 174.600 -0.052 0.000 1.333 219 S CA -0.192 57.987 58.200 -0.036 0.000 1.052 219 S CB 0.993 64.181 63.200 -0.019 0.000 0.884 219 S HN 0.223 nan 8.310 nan 0.000 0.506 220 S N 1.227 116.879 115.700 -0.079 0.000 2.632 220 S HA 0.521 4.991 4.470 -0.001 0.000 0.289 220 S C -0.233 174.292 174.600 -0.124 0.000 1.115 220 S CA -0.747 57.403 58.200 -0.083 0.000 0.889 220 S CB 0.834 63.995 63.200 -0.066 0.000 1.116 220 S HN 0.591 nan 8.310 nan 0.000 0.486 221 I N 3.160 123.657 120.570 -0.123 0.000 2.598 221 I HA 0.153 4.322 4.170 -0.001 0.000 0.284 221 I C -2.076 173.967 176.117 -0.123 0.000 1.140 221 I CA -1.448 59.761 61.300 -0.151 0.000 1.420 221 I CB 0.279 38.204 38.000 -0.125 0.000 1.387 221 I HN 0.341 nan 8.210 nan 0.000 0.553 222 P HA 0.033 nan 4.420 nan 0.000 0.271 222 P C -0.303 176.955 177.300 -0.069 0.000 1.218 222 P CA -0.300 62.744 63.100 -0.093 0.000 0.780 222 P CB 0.604 32.248 31.700 -0.093 0.000 0.901 223 S N 1.594 117.265 115.700 -0.049 0.000 2.546 223 S HA 0.295 4.765 4.470 -0.001 0.000 0.290 223 S C 1.491 176.070 174.600 -0.035 0.000 1.290 223 S CA 0.865 59.041 58.200 -0.039 0.000 1.069 223 S CB -1.172 62.011 63.200 -0.030 0.000 0.846 223 S HN 0.895 nan 8.310 nan 0.000 0.495 224 G N 3.236 112.014 108.800 -0.036 0.000 2.187 224 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.261 224 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.261 224 G C 0.515 175.396 174.900 -0.032 0.000 1.000 224 G CA 0.753 45.834 45.100 -0.032 0.000 0.718 224 G HN 1.616 nan 8.290 nan 0.000 0.519 225 S N 0.070 115.744 115.700 -0.043 0.000 2.871 225 S HA 0.417 4.886 4.470 -0.001 0.000 0.254 225 S C 1.078 175.647 174.600 -0.051 0.000 1.088 225 S CA 0.734 58.907 58.200 -0.044 0.000 1.166 225 S CB -0.312 62.842 63.200 -0.077 0.000 0.826 225 S HN 1.287 nan 8.310 nan 0.000 0.471 226 T N -2.334 112.194 114.554 -0.045 0.000 2.771 226 T HA 0.699 5.049 4.350 -0.001 0.000 0.290 226 T C 1.300 175.978 174.700 -0.037 0.000 1.005 226 T CA -0.063 62.009 62.100 -0.047 0.000 0.944 226 T CB 0.297 69.136 68.868 -0.049 0.000 1.147 226 T HN 1.152 nan 8.240 nan 0.000 0.534 227 G N 1.920 110.696 108.800 -0.041 0.000 2.591 227 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.298 227 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.298 227 G C 0.773 175.672 174.900 -0.001 0.000 1.195 227 G CA 0.826 45.903 45.100 -0.038 0.000 0.989 227 G HN 1.185 nan 8.290 nan 0.000 0.551 228 R N 0.717 121.229 120.500 0.020 0.000 2.280 228 R HA 0.342 4.681 4.340 -0.001 0.000 0.207 228 R C 2.248 178.598 176.300 0.084 0.000 1.043 228 R CA 1.644 57.787 56.100 0.071 0.000 1.006 228 R CB -0.386 29.971 30.300 0.094 0.000 0.885 228 R HN 0.460 nan 8.270 nan 0.000 0.467 229 L N 0.921 122.185 121.223 0.068 0.000 2.592 229 L HA 0.263 4.603 4.340 -0.001 0.000 0.227 229 L C 0.237 177.160 176.870 0.088 0.000 1.127 229 L CA -0.132 54.780 54.840 0.120 0.000 0.884 229 L CB -0.258 41.860 42.059 0.097 0.000 1.065 229 L HN 0.165 nan 8.230 nan 0.000 0.457 230 L N 0.772 122.010 121.223 0.026 0.000 3.970 230 L HA -0.324 4.015 4.340 -0.001 0.000 0.425 230 L C 1.252 178.038 176.870 -0.139 0.000 1.162 230 L CA 0.487 55.305 54.840 -0.036 0.000 0.968 230 L CB -2.396 39.661 42.059 -0.003 0.000 1.896 230 L HN 0.567 nan 8.230 nan 0.000 1.006 231 G N -1.412 107.297 108.800 -0.152 0.000 2.168 231 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 231 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 231 G C 0.613 175.277 174.900 -0.393 0.000 0.977 231 G CA 0.578 45.540 45.100 -0.230 0.000 0.659 231 G HN 0.445 nan 8.290 nan 0.000 0.533 232 L N -2.154 118.779 121.223 -0.483 0.000 2.577 232 L HA 0.499 4.839 4.340 -0.001 0.000 0.225 232 L C 0.649 176.937 176.870 -0.969 0.000 1.053 232 L CA 0.039 54.341 54.840 -0.896 0.000 0.866 232 L CB 0.196 41.481 42.059 -1.290 0.000 1.132 232 L HN 0.111 nan 8.230 nan 0.000 0.486 233 F N -0.596 119.280 119.950 -0.123 0.000 2.538 233 F HA 0.426 4.952 4.527 -0.001 0.000 0.325 233 F C -1.805 173.953 175.800 -0.069 0.000 1.066 233 F CA -2.264 55.685 58.000 -0.085 0.000 0.946 233 F CB 0.424 39.387 39.000 -0.062 0.000 1.199 233 F HN -0.331 nan 8.300 nan 0.000 0.473 234 P HA 0.045 nan 4.420 nan 0.000 0.221 234 P C -0.958 176.374 177.300 0.053 0.000 1.155 234 P CA 1.038 64.172 63.100 0.056 0.000 0.812 234 P CB 0.160 31.884 31.700 0.041 0.000 0.801 235 D N -2.579 117.863 120.400 0.070 0.000 2.752 235 D HA 0.492 5.132 4.640 -0.001 0.000 0.313 235 D C -0.469 175.840 176.300 0.014 0.000 1.225 235 D CA -1.088 52.931 54.000 0.032 0.000 0.976 235 D CB -0.022 40.785 40.800 0.011 0.000 1.443 235 D HN -0.167 nan 8.370 nan 0.000 0.515 236 A N -0.439 122.374 122.820 -0.012 0.000 2.460 236 A HA 0.261 4.580 4.320 -0.001 0.000 0.258 236 A C 0.040 177.579 177.584 -0.074 0.000 1.300 236 A CA -0.491 51.520 52.037 -0.044 0.000 0.913 236 A CB -1.354 17.635 19.000 -0.018 0.000 1.031 236 A HN 0.473 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.657 118.700 -0.072 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667