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 1qdc_1_B 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 19.007 19.000 0.011 0.000 0.831 2 D N 1.298 121.701 120.400 0.005 0.000 2.283 2 D HA 0.558 5.222 4.640 0.040 0.000 0.248 2 D C -0.621 175.697 176.300 0.029 0.000 1.072 2 D CA 0.468 54.469 54.000 0.003 0.000 0.929 2 D CB 1.171 41.945 40.800 -0.043 0.000 1.182 2 D HN 0.354 nan 8.370 nan 0.000 0.433 3 T N 1.820 116.400 114.554 0.043 0.000 2.758 3 T HA 0.465 4.839 4.350 0.040 0.000 0.285 3 T C -0.021 174.719 174.700 0.067 0.000 0.981 3 T CA -0.590 61.553 62.100 0.072 0.000 0.965 3 T CB 0.628 69.549 68.868 0.088 0.000 0.927 3 T HN 0.116 nan 8.240 nan 0.000 0.448 4 I N 3.577 124.200 120.570 0.087 0.000 2.498 4 I HA 0.507 4.701 4.170 0.040 0.000 0.290 4 I C -0.531 175.673 176.117 0.144 0.000 1.032 4 I CA -0.926 60.415 61.300 0.069 0.000 1.073 4 I CB 2.057 39.990 38.000 -0.111 0.000 1.251 4 I HN 0.316 nan 8.210 nan 0.000 0.426 5 V N 4.858 124.849 119.914 0.129 0.000 2.531 5 V HA 0.887 5.031 4.120 0.040 0.000 0.301 5 V C -0.075 176.112 176.094 0.156 0.000 1.034 5 V CA -0.397 61.995 62.300 0.152 0.000 0.865 5 V CB 1.813 33.715 31.823 0.132 0.000 0.995 5 V HN 0.939 nan 8.190 nan 0.000 0.424 6 A N 4.080 127.018 122.820 0.197 0.000 2.606 6 A HA 0.903 5.247 4.320 0.040 0.000 0.293 6 A C -1.570 176.155 177.584 0.234 0.000 1.082 6 A CA -0.571 51.589 52.037 0.204 0.000 0.685 6 A CB 2.206 21.304 19.000 0.163 0.000 1.284 6 A HN 0.618 nan 8.150 nan 0.000 0.408 7 V N 2.180 122.259 119.914 0.274 0.000 2.350 7 V HA 0.410 4.554 4.120 0.040 0.000 0.285 7 V C -0.231 175.965 176.094 0.171 0.000 1.014 7 V CA -0.350 62.091 62.300 0.235 0.000 0.831 7 V CB 1.117 33.119 31.823 0.297 0.000 1.000 7 V HN 0.982 nan 8.190 nan 0.000 0.433 8 E N 5.245 125.507 120.200 0.103 0.000 2.204 8 E HA 0.659 5.033 4.350 0.040 0.000 0.276 8 E C -1.265 175.290 176.600 -0.075 0.000 0.974 8 E CA -0.949 55.476 56.400 0.042 0.000 0.815 8 E CB 1.860 31.604 29.700 0.073 0.000 1.119 8 E HN 0.359 nan 8.360 nan 0.000 0.393 9 L N 2.955 124.091 121.223 -0.145 0.000 2.504 9 L HA 0.212 4.576 4.340 0.040 0.000 0.249 9 L C -0.589 176.279 176.870 -0.003 0.000 1.120 9 L CA -0.256 54.370 54.840 -0.356 0.000 0.997 9 L CB 0.574 42.267 42.059 -0.610 0.000 1.349 9 L HN 0.619 nan 8.230 nan 0.000 0.439 10 D N 0.549 120.920 120.400 -0.047 0.000 2.352 10 D HA 0.067 4.731 4.640 0.040 0.000 0.245 10 D C 1.309 177.648 176.300 0.064 0.000 1.224 10 D CA 0.157 54.107 54.000 -0.083 0.000 0.879 10 D CB 1.307 41.849 40.800 -0.429 0.000 1.057 10 D HN 0.554 nan 8.370 nan 0.000 0.491 11 T N 1.271 115.945 114.554 0.200 0.000 3.067 11 T HA -0.035 4.339 4.350 0.040 0.000 0.261 11 T C 0.668 175.467 174.700 0.165 0.000 1.110 11 T CA 0.296 62.499 62.100 0.172 0.000 1.113 11 T CB -0.065 68.911 68.868 0.179 0.000 0.917 11 T HN 0.334 nan 8.240 nan 0.000 0.499 12 Y N 3.518 123.852 120.300 0.057 0.000 2.328 12 Y HA 0.472 5.045 4.550 0.038 0.000 0.336 12 Y C -2.810 173.134 175.900 0.073 0.000 0.960 12 Y CA -3.084 55.043 58.100 0.046 0.000 1.134 12 Y CB 2.087 40.586 38.460 0.065 0.000 1.166 12 Y HN -0.048 nan 8.280 nan 0.000 0.464 13 P HA 0.170 nan 4.420 nan 0.000 0.279 13 P C -1.397 175.740 177.300 -0.273 0.000 1.318 13 P CA -0.153 62.788 63.100 -0.265 0.000 0.819 13 P CB 0.419 31.938 31.700 -0.302 0.000 0.927 14 N N 1.739 120.429 118.700 -0.016 0.000 2.949 14 N HA 0.078 4.842 4.740 0.040 0.000 0.243 14 N C 1.438 176.936 175.510 -0.020 0.000 1.113 14 N CA -0.254 52.828 53.050 0.053 0.000 0.980 14 N CB 0.283 38.855 38.487 0.142 0.000 1.256 14 N HN 0.338 nan 8.380 nan 0.000 0.508 15 T N -2.563 111.948 114.554 -0.071 0.000 2.977 15 T HA -0.169 4.205 4.350 0.040 0.000 0.271 15 T C 0.992 175.660 174.700 -0.054 0.000 1.105 15 T CA 0.953 63.000 62.100 -0.087 0.000 1.116 15 T CB -0.007 68.798 68.868 -0.105 0.000 0.878 15 T HN 0.336 nan 8.240 nan 0.000 0.509 16 D N 2.268 122.653 120.400 -0.024 0.000 2.144 16 D HA -0.037 4.627 4.640 0.040 0.000 0.200 16 D C 1.739 178.025 176.300 -0.023 0.000 0.978 16 D CA 1.270 55.261 54.000 -0.016 0.000 0.833 16 D CB -0.125 40.677 40.800 0.004 0.000 0.961 16 D HN 0.685 nan 8.370 nan 0.000 0.470 17 I N -3.314 117.243 120.570 -0.022 0.000 3.805 17 I HA 0.486 4.680 4.170 0.040 0.000 0.337 17 I C 1.060 177.145 176.117 -0.054 0.000 1.539 17 I CA -0.199 61.081 61.300 -0.033 0.000 1.176 17 I CB 0.545 38.532 38.000 -0.021 0.000 1.248 17 I HN 0.002 nan 8.210 nan 0.000 0.437 18 G N 0.674 109.434 108.800 -0.068 0.000 2.213 18 G HA2 -0.253 3.731 3.960 0.040 0.000 0.236 18 G HA3 -0.253 3.731 3.960 0.040 0.000 0.236 18 G C -0.149 174.669 174.900 -0.137 0.000 0.991 18 G CA 0.072 45.117 45.100 -0.092 0.000 0.629 18 G HN 0.495 nan 8.290 nan 0.000 0.517 19 D N 2.778 123.100 120.400 -0.131 0.000 2.443 19 D HA 0.420 5.084 4.640 0.040 0.000 0.239 19 D C -1.291 174.798 176.300 -0.351 0.000 1.136 19 D CA -0.669 53.195 54.000 -0.226 0.000 0.879 19 D CB 1.179 41.932 40.800 -0.078 0.000 1.195 19 D HN 0.265 nan 8.370 nan 0.000 0.443 20 P HA 0.065 nan 4.420 nan 0.000 0.274 20 P C -0.374 176.494 177.300 -0.719 0.000 1.246 20 P CA -0.454 62.239 63.100 -0.679 0.000 0.795 20 P CB 0.506 31.660 31.700 -0.911 0.000 1.006 21 S N -0.016 115.282 115.700 -0.670 0.000 2.930 21 S HA 0.261 4.755 4.470 0.040 0.000 0.257 21 S C -0.144 174.277 174.600 -0.297 0.000 1.208 21 S CA -0.294 57.660 58.200 -0.410 0.000 1.233 21 S CB -1.610 61.466 63.200 -0.207 0.000 0.900 21 S HN 0.496 nan 8.310 nan 0.000 0.472 22 Y N -4.536 115.756 120.300 -0.012 0.000 2.702 22 Y HA 0.664 5.239 4.550 0.041 0.000 0.336 22 Y C -3.657 172.352 175.900 0.182 0.000 1.203 22 Y CA -3.392 54.726 58.100 0.031 0.000 1.072 22 Y CB -0.287 38.192 38.460 0.033 0.000 1.327 22 Y HN -0.151 nan 8.280 nan 0.000 0.456 23 P HA 0.189 nan 4.420 nan 0.000 0.267 23 P C -0.765 176.894 177.300 0.598 0.000 1.200 23 P CA 0.860 64.146 63.100 0.311 0.000 0.772 23 P CB 0.255 31.966 31.700 0.018 0.000 0.855 24 H N 0.855 120.237 119.070 0.520 0.000 2.981 24 H HA 0.539 5.117 4.556 0.038 0.000 0.327 24 H C -0.953 174.593 175.328 0.363 0.000 1.342 24 H CA -1.056 55.288 56.048 0.493 0.000 1.123 24 H CB 0.577 30.559 29.762 0.366 0.000 1.851 24 H HN 0.293 nan 8.280 nan 0.000 0.531 25 I N -0.767 119.958 120.570 0.257 0.000 2.603 25 I HA 0.895 5.089 4.170 0.040 0.000 0.300 25 I C -0.234 175.978 176.117 0.157 0.000 1.017 25 I CA -0.859 60.455 61.300 0.022 0.000 1.098 25 I CB 2.201 40.106 38.000 -0.157 0.000 1.279 25 I HN 0.794 nan 8.210 nan 0.000 0.437 26 G N 4.890 113.760 108.800 0.117 0.000 2.692 26 G HA2 0.677 4.661 3.960 0.040 0.000 0.291 26 G HA3 0.677 4.661 3.960 0.040 0.000 0.291 26 G C -1.544 173.412 174.900 0.093 0.000 1.423 26 G CA -0.830 44.350 45.100 0.133 0.000 0.843 26 G HN 0.634 nan 8.290 nan 0.000 0.486 27 I N 1.403 122.004 120.570 0.051 0.000 2.355 27 I HA 0.272 4.467 4.170 0.040 0.000 0.288 27 I C -1.119 174.993 176.117 -0.009 0.000 0.999 27 I CA -0.731 60.598 61.300 0.049 0.000 1.163 27 I CB 1.857 39.886 38.000 0.047 0.000 1.316 27 I HN 0.194 nan 8.210 nan 0.000 0.454 28 D N 7.894 128.339 120.400 0.074 0.000 2.303 28 D HA 0.411 5.075 4.640 0.040 0.000 0.236 28 D C -0.324 176.044 176.300 0.114 0.000 1.068 28 D CA -0.172 53.873 54.000 0.074 0.000 0.830 28 D CB 2.192 43.122 40.800 0.216 0.000 1.109 28 D HN 0.166 nan 8.370 nan 0.000 0.496 29 I N 2.392 122.989 120.570 0.044 0.000 2.405 29 I HA 0.132 4.326 4.170 0.040 0.000 0.280 29 I C 0.691 176.858 176.117 0.084 0.000 1.027 29 I CA -0.527 60.829 61.300 0.092 0.000 1.161 29 I CB 0.732 38.784 38.000 0.086 0.000 1.300 29 I HN 0.439 nan 8.210 nan 0.000 0.463 30 K N 1.776 122.282 120.400 0.176 0.000 3.274 30 K HA -0.199 4.145 4.320 0.040 0.000 0.300 30 K C 0.161 176.791 176.600 0.050 0.000 1.230 30 K CA 1.069 57.468 56.287 0.186 0.000 0.884 30 K CB -0.878 31.688 32.500 0.109 0.000 1.242 30 K HN 0.659 nan 8.250 nan 0.000 0.467 31 S N -1.077 114.489 115.700 -0.222 0.000 2.543 31 S HA 0.294 4.788 4.470 0.040 0.000 0.274 31 S C 0.168 174.093 174.600 -1.125 0.000 1.149 31 S CA -0.390 57.409 58.200 -0.669 0.000 0.866 31 S CB 2.118 65.134 63.200 -0.307 0.000 1.111 31 S HN 0.090 nan 8.310 nan 0.000 0.457 32 V N 3.791 122.877 119.914 -1.381 0.000 2.970 32 V HA 0.185 4.329 4.120 0.040 0.000 0.260 32 V C 0.932 176.829 176.094 -0.328 0.000 1.100 32 V CA 1.316 63.112 62.300 -0.839 0.000 1.122 32 V CB -0.557 30.998 31.823 -0.447 0.000 0.721 32 V HN 0.713 nan 8.190 nan 0.000 0.483 33 R N 1.485 121.809 120.500 -0.293 0.000 2.308 33 R HA 0.278 4.643 4.340 0.040 0.000 0.325 33 R C 0.502 176.713 176.300 -0.148 0.000 1.161 33 R CA -0.071 55.930 56.100 -0.164 0.000 1.022 33 R CB 0.408 30.624 30.300 -0.140 0.000 1.091 33 R HN 0.343 nan 8.270 nan 0.000 0.497 34 S N 2.541 118.181 115.700 -0.101 0.000 2.554 34 S HA -0.053 4.441 4.470 0.040 0.000 0.290 34 S C 1.207 175.715 174.600 -0.153 0.000 1.309 34 S CA -0.093 58.049 58.200 -0.096 0.000 1.047 34 S CB 0.618 63.806 63.200 -0.020 0.000 0.828 34 S HN 0.468 nan 8.310 nan 0.000 0.509 35 K N 0.963 121.205 120.400 -0.263 0.000 2.243 35 K HA 0.150 4.494 4.320 0.040 0.000 0.201 35 K C 0.430 176.823 176.600 -0.345 0.000 1.051 35 K CA 0.835 56.870 56.287 -0.420 0.000 0.970 35 K CB -0.055 31.861 32.500 -0.973 0.000 0.755 35 K HN 0.512 nan 8.250 nan 0.000 0.465 36 K N 0.347 120.602 120.400 -0.242 0.000 2.557 36 K HA 0.169 4.513 4.320 0.040 0.000 0.257 36 K C -1.313 175.292 176.600 0.009 0.000 0.933 36 K CA -0.269 55.978 56.287 -0.067 0.000 0.820 36 K CB 1.567 34.074 32.500 0.012 0.000 1.330 36 K HN 0.027 nan 8.250 nan 0.000 0.432 37 T N -0.146 114.440 114.554 0.054 0.000 2.887 37 T HA 0.942 5.316 4.350 0.040 0.000 0.292 37 T C -1.024 173.769 174.700 0.156 0.000 1.087 37 T CA -0.839 61.334 62.100 0.122 0.000 1.009 37 T CB 1.836 70.756 68.868 0.087 0.000 1.203 37 T HN 0.675 nan 8.240 nan 0.000 0.518 38 A N 0.962 123.917 122.820 0.226 0.000 2.517 38 A HA 0.696 5.040 4.320 0.040 0.000 0.297 38 A C -0.469 177.296 177.584 0.301 0.000 1.050 38 A CA -1.000 51.163 52.037 0.209 0.000 0.694 38 A CB 1.397 20.484 19.000 0.145 0.000 1.277 38 A HN 1.039 nan 8.150 nan 0.000 0.400 39 K N 0.982 121.501 120.400 0.199 0.000 2.484 39 K HA 0.133 4.477 4.320 0.040 0.000 0.280 39 K C -1.013 175.740 176.600 0.254 0.000 1.013 39 K CA 0.463 56.797 56.287 0.078 0.000 1.029 39 K CB 0.337 32.609 32.500 -0.380 0.000 0.902 39 K HN 0.647 nan 8.250 nan 0.000 0.481 40 W N 5.841 127.211 121.300 0.117 0.000 2.554 40 W HA 0.300 4.985 4.660 0.041 0.000 0.324 40 W C -1.088 175.508 176.519 0.128 0.000 1.018 40 W CA -1.145 56.277 57.345 0.128 0.000 1.243 40 W CB 0.741 30.290 29.460 0.148 0.000 1.345 40 W HN 0.491 nan 8.180 nan 0.000 0.441 41 N N 7.119 125.848 118.700 0.048 0.000 2.895 41 N HA 0.001 4.765 4.740 0.040 0.000 0.277 41 N C 0.468 175.767 175.510 -0.353 0.000 1.185 41 N CA 0.082 53.057 53.050 -0.126 0.000 1.106 41 N CB 0.210 38.697 38.487 -0.001 0.000 1.422 41 N HN 0.461 nan 8.380 nan 0.000 0.521 42 M N 1.200 120.298 119.600 -0.835 0.000 2.250 42 M HA -0.051 4.453 4.480 0.040 0.000 0.337 42 M C -0.347 175.696 176.300 -0.429 0.000 1.161 42 M CA 0.808 55.574 55.300 -0.890 0.000 1.088 42 M CB 0.321 32.242 32.600 -1.133 0.000 1.639 42 M HN 0.284 nan 8.290 nan 0.000 0.447 43 Q N 3.759 123.283 119.800 -0.460 0.000 2.381 43 Q HA 0.248 4.612 4.340 0.040 0.000 0.263 43 Q C -0.753 175.085 176.000 -0.269 0.000 1.030 43 Q CA -0.637 54.855 55.803 -0.519 0.000 0.772 43 Q CB 1.038 29.202 28.738 -0.956 0.000 1.232 43 Q HN 0.598 nan 8.270 nan 0.000 0.476 44 N N 1.133 119.743 118.700 -0.151 0.000 2.411 44 N HA -0.018 4.746 4.740 0.040 0.000 0.265 44 N C 0.912 176.400 175.510 -0.037 0.000 1.266 44 N CA 1.884 54.903 53.050 -0.052 0.000 0.889 44 N CB 0.610 39.069 38.487 -0.047 0.000 1.069 44 N HN 0.929 nan 8.380 nan 0.000 0.476 45 G N 2.430 111.243 108.800 0.023 0.000 2.199 45 G HA2 -0.233 3.751 3.960 0.040 0.000 0.254 45 G HA3 -0.233 3.751 3.960 0.040 0.000 0.254 45 G C -0.043 174.873 174.900 0.027 0.000 0.982 45 G CA 0.176 45.292 45.100 0.027 0.000 0.632 45 G HN 0.577 nan 8.290 nan 0.000 0.529 46 K N 0.387 120.793 120.400 0.010 0.000 2.098 46 K HA 0.666 5.010 4.320 0.040 0.000 0.258 46 K C 0.226 176.916 176.600 0.150 0.000 0.973 46 K CA -0.758 55.551 56.287 0.037 0.000 0.898 46 K CB 2.206 34.653 32.500 -0.088 0.000 1.057 46 K HN 0.100 nan 8.250 nan 0.000 0.447 47 V N 1.598 121.573 119.914 0.103 0.000 2.461 47 V HA 0.375 4.519 4.120 0.040 0.000 0.275 47 V C 0.775 176.805 176.094 -0.107 0.000 1.047 47 V CA -0.267 62.022 62.300 -0.018 0.000 0.955 47 V CB 1.076 32.894 31.823 -0.008 0.000 0.988 47 V HN 0.892 nan 8.190 nan 0.000 0.471 48 G N 3.225 111.638 108.800 -0.646 0.000 2.644 48 G HA2 0.701 4.685 3.960 0.040 0.000 0.307 48 G HA3 0.701 4.685 3.960 0.040 0.000 0.307 48 G C -0.797 173.631 174.900 -0.788 0.000 1.250 48 G CA -0.481 44.043 45.100 -0.960 0.000 0.996 48 G HN 0.559 nan 8.290 nan 0.000 0.489 49 T N -0.209 114.091 114.554 -0.424 0.000 2.861 49 T HA 0.678 5.052 4.350 0.040 0.000 0.287 49 T C -0.379 174.239 174.700 -0.136 0.000 1.003 49 T CA -0.105 61.883 62.100 -0.187 0.000 0.977 49 T CB 1.685 70.490 68.868 -0.105 0.000 0.996 49 T HN 0.958 nan 8.240 nan 0.000 0.448 50 A N 2.488 125.130 122.820 -0.296 0.000 2.355 50 A HA 0.715 5.059 4.320 0.040 0.000 0.317 50 A C -1.042 176.380 177.584 -0.269 0.000 1.094 50 A CA -0.595 51.173 52.037 -0.449 0.000 0.764 50 A CB 0.931 19.284 19.000 -1.079 0.000 1.230 50 A HN 0.898 nan 8.150 nan 0.000 0.448 51 H N 2.463 121.407 119.070 -0.210 0.000 2.744 51 H HA 0.549 5.130 4.556 0.041 0.000 0.339 51 H C -1.731 173.554 175.328 -0.072 0.000 1.004 51 H CA -0.273 55.709 56.048 -0.110 0.000 1.257 51 H CB 1.175 30.890 29.762 -0.080 0.000 1.552 51 H HN 0.564 nan 8.280 nan 0.000 0.522 52 I N 6.922 127.343 120.570 -0.247 0.000 2.406 52 I HA 0.303 4.497 4.170 0.040 0.000 0.290 52 I C 0.045 176.104 176.117 -0.097 0.000 0.999 52 I CA -0.515 60.734 61.300 -0.085 0.000 1.124 52 I CB 1.588 39.556 38.000 -0.053 0.000 1.289 52 I HN 0.401 nan 8.210 nan 0.000 0.441 53 I N 3.272 123.813 120.570 -0.047 0.000 2.828 53 I HA 0.693 4.887 4.170 0.040 0.000 0.302 53 I C -1.699 174.287 176.117 -0.218 0.000 1.101 53 I CA -1.028 60.179 61.300 -0.154 0.000 1.031 53 I CB 2.446 40.403 38.000 -0.072 0.000 1.231 53 I HN 0.590 nan 8.210 nan 0.000 0.427 54 Y N 3.865 123.790 120.300 -0.625 0.000 2.558 54 Y HA 0.556 5.133 4.550 0.045 0.000 0.333 54 Y C -1.922 173.721 175.900 -0.428 0.000 1.125 54 Y CA -0.662 57.092 58.100 -0.577 0.000 1.039 54 Y CB 1.978 39.874 38.460 -0.940 0.000 1.331 54 Y HN 0.953 nan 8.280 nan 0.000 0.456 55 N N 0.228 118.366 118.700 -0.938 0.000 2.331 55 N HA 0.299 5.063 4.740 0.040 0.000 0.280 55 N C -0.588 174.454 175.510 -0.779 0.000 1.155 55 N CA -0.236 52.444 53.050 -0.616 0.000 0.822 55 N CB 1.777 40.065 38.487 -0.331 0.000 1.619 55 N HN 0.452 nan 8.380 nan 0.000 0.476 56 S N -0.072 115.403 115.700 -0.375 0.000 2.555 56 S HA -0.051 4.443 4.470 0.040 0.000 0.230 56 S C 1.162 175.653 174.600 -0.182 0.000 0.978 56 S CA 0.642 58.717 58.200 -0.209 0.000 0.934 56 S CB -0.433 62.757 63.200 -0.017 0.000 0.766 56 S HN 0.376 nan 8.310 nan 0.000 0.533 57 V N 2.312 122.106 119.914 -0.200 0.000 2.331 57 V HA -0.047 4.097 4.120 0.040 0.000 0.242 57 V C 2.152 178.150 176.094 -0.159 0.000 1.034 57 V CA 1.774 63.986 62.300 -0.147 0.000 1.027 57 V CB -0.510 31.236 31.823 -0.129 0.000 0.667 57 V HN 0.436 nan 8.190 nan 0.000 0.457 58 D N -0.410 119.865 120.400 -0.209 0.000 2.305 58 D HA 0.005 4.669 4.640 0.040 0.000 0.206 58 D C 0.866 177.042 176.300 -0.206 0.000 0.974 58 D CA 0.200 54.088 54.000 -0.186 0.000 0.871 58 D CB -0.122 40.569 40.800 -0.180 0.000 0.947 58 D HN 0.370 nan 8.370 nan 0.000 0.516 59 K N 0.426 120.628 120.400 -0.329 0.000 3.257 59 K HA -0.227 4.117 4.320 0.040 0.000 0.270 59 K C 0.106 176.643 176.600 -0.105 0.000 0.984 59 K CA 0.303 56.430 56.287 -0.266 0.000 0.739 59 K CB -1.095 31.356 32.500 -0.082 0.000 1.351 59 K HN 0.148 nan 8.250 nan 0.000 0.463 60 R N 1.431 121.821 120.500 -0.185 0.000 2.476 60 R HA 0.340 4.704 4.340 0.040 0.000 0.305 60 R C -1.378 174.997 176.300 0.125 0.000 0.965 60 R CA -0.906 55.188 56.100 -0.010 0.000 0.867 60 R CB 0.975 31.236 30.300 -0.065 0.000 1.176 60 R HN 0.125 nan 8.270 nan 0.000 0.447 61 L N 3.353 124.747 121.223 0.285 0.000 2.257 61 L HA 0.443 4.807 4.340 0.040 0.000 0.290 61 L C -1.213 175.771 176.870 0.190 0.000 1.044 61 L CA 0.414 55.440 54.840 0.311 0.000 0.810 61 L CB 1.589 43.849 42.059 0.335 0.000 1.193 61 L HN 0.552 nan 8.230 nan 0.000 0.425 62 S N 3.567 119.340 115.700 0.122 0.000 2.536 62 S HA 0.968 5.462 4.470 0.040 0.000 0.298 62 S C -0.792 173.858 174.600 0.083 0.000 1.083 62 S CA -0.399 57.855 58.200 0.091 0.000 0.995 62 S CB 1.843 65.072 63.200 0.048 0.000 1.058 62 S HN 0.925 nan 8.310 nan 0.000 0.488 63 A N 1.697 124.560 122.820 0.071 0.000 2.486 63 A HA 0.829 5.173 4.320 0.040 0.000 0.300 63 A C -1.447 176.147 177.584 0.016 0.000 1.048 63 A CA -0.628 51.436 52.037 0.045 0.000 0.696 63 A CB 1.299 20.326 19.000 0.046 0.000 1.278 63 A HN 0.609 nan 8.150 nan 0.000 0.405 64 V N 1.537 121.452 119.914 0.001 0.000 2.588 64 V HA 0.648 4.792 4.120 0.040 0.000 0.304 64 V C -0.684 175.364 176.094 -0.077 0.000 1.042 64 V CA -0.558 61.729 62.300 -0.020 0.000 0.877 64 V CB 1.742 33.564 31.823 -0.000 0.000 0.996 64 V HN 0.756 nan 8.190 nan 0.000 0.425 65 V N 3.589 123.437 119.914 -0.110 0.000 2.588 65 V HA 0.891 5.035 4.120 0.040 0.000 0.304 65 V C -0.202 175.849 176.094 -0.071 0.000 1.042 65 V CA -0.239 61.959 62.300 -0.170 0.000 0.877 65 V CB 2.024 33.597 31.823 -0.416 0.000 0.996 65 V HN 1.097 nan 8.190 nan 0.000 0.425 66 S N 3.558 119.193 115.700 -0.108 0.000 2.615 66 S HA 0.815 5.309 4.470 0.040 0.000 0.269 66 S C -1.769 172.674 174.600 -0.262 0.000 1.161 66 S CA -0.830 57.330 58.200 -0.067 0.000 0.817 66 S CB 1.708 64.912 63.200 0.005 0.000 1.131 66 S HN 0.396 nan 8.310 nan 0.000 0.467 67 Y N 0.189 120.545 120.300 0.094 0.000 2.468 67 Y HA 0.616 5.190 4.550 0.040 0.000 0.342 67 Y C -2.567 173.346 175.900 0.022 0.000 1.021 67 Y CA -2.194 55.931 58.100 0.041 0.000 1.079 67 Y CB 1.294 39.787 38.460 0.056 0.000 1.226 67 Y HN 0.468 nan 8.280 nan 0.000 0.460 68 P HA -0.007 nan 4.420 nan 0.000 0.262 68 P C -0.476 176.877 177.300 0.089 0.000 1.182 68 P CA 0.853 64.005 63.100 0.087 0.000 0.761 68 P CB 0.173 31.913 31.700 0.066 0.000 0.795 69 N N -0.808 117.928 118.700 0.060 0.000 2.753 69 N HA -0.209 4.555 4.740 0.040 0.000 0.251 69 N C -0.181 175.365 175.510 0.061 0.000 1.097 69 N CA 0.530 53.610 53.050 0.048 0.000 0.786 69 N CB -0.985 37.523 38.487 0.035 0.000 1.137 69 N HN 0.538 nan 8.380 nan 0.000 0.566 70 A N -0.244 122.633 122.820 0.095 0.000 2.387 70 A HA 0.615 4.960 4.320 0.040 0.000 0.303 70 A C -0.603 177.047 177.584 0.110 0.000 1.145 70 A CA -0.551 51.553 52.037 0.111 0.000 0.801 70 A CB 1.120 20.226 19.000 0.176 0.000 1.342 70 A HN 0.079 nan 8.150 nan 0.000 0.440 71 D N 1.031 121.494 120.400 0.105 0.000 2.382 71 D HA 0.412 5.076 4.640 0.040 0.000 0.240 71 D C 0.607 176.986 176.300 0.130 0.000 1.146 71 D CA 0.869 54.926 54.000 0.094 0.000 0.897 71 D CB 0.845 41.691 40.800 0.078 0.000 1.197 71 D HN 0.590 nan 8.370 nan 0.000 0.432 72 S N 0.016 115.774 115.700 0.096 0.000 2.608 72 S HA 0.807 5.301 4.470 0.040 0.000 0.291 72 S C -0.508 174.153 174.600 0.102 0.000 1.146 72 S CA -1.000 57.257 58.200 0.096 0.000 1.043 72 S CB 1.852 65.078 63.200 0.044 0.000 1.037 72 S HN 0.456 nan 8.310 nan 0.000 0.520 73 A N 1.603 124.488 122.820 0.108 0.000 2.317 73 A HA 0.775 5.119 4.320 0.040 0.000 0.327 73 A C -0.093 177.515 177.584 0.041 0.000 1.178 73 A CA -0.671 51.428 52.037 0.103 0.000 0.817 73 A CB 0.975 20.076 19.000 0.168 0.000 1.189 73 A HN 0.820 nan 8.150 nan 0.000 0.489 74 T N 0.893 115.476 114.554 0.049 0.000 2.893 74 T HA 0.612 4.986 4.350 0.040 0.000 0.293 74 T C -1.345 173.389 174.700 0.057 0.000 1.027 74 T CA -0.421 61.702 62.100 0.039 0.000 0.988 74 T CB 1.594 70.483 68.868 0.035 0.000 1.043 74 T HN 1.085 nan 8.240 nan 0.000 0.461 75 V N 2.092 122.042 119.914 0.061 0.000 2.851 75 V HA 0.785 4.929 4.120 0.040 0.000 0.307 75 V C -1.401 174.754 176.094 0.101 0.000 1.129 75 V CA -0.263 62.089 62.300 0.086 0.000 0.932 75 V CB 2.349 34.226 31.823 0.090 0.000 1.024 75 V HN 0.960 nan 8.190 nan 0.000 0.426 76 S N 5.150 120.925 115.700 0.126 0.000 2.549 76 S HA 0.792 5.286 4.470 0.040 0.000 0.280 76 S C -1.918 172.825 174.600 0.238 0.000 1.109 76 S CA -0.474 57.814 58.200 0.147 0.000 0.905 76 S CB 1.883 65.136 63.200 0.089 0.000 1.081 76 S HN 0.814 nan 8.310 nan 0.000 0.477 77 Y N 1.400 121.743 120.300 0.073 0.000 2.401 77 Y HA 0.306 4.878 4.550 0.037 0.000 0.330 77 Y C -1.526 174.423 175.900 0.082 0.000 1.071 77 Y CA -0.907 57.236 58.100 0.072 0.000 1.049 77 Y CB 1.174 39.683 38.460 0.082 0.000 1.239 77 Y HN 0.566 nan 8.280 nan 0.000 0.437 78 D N 4.988 125.155 120.400 -0.388 0.000 2.343 78 D HA 0.354 5.018 4.640 0.040 0.000 0.255 78 D C -0.935 175.198 176.300 -0.278 0.000 1.187 78 D CA 0.587 54.429 54.000 -0.264 0.000 0.875 78 D CB 1.735 42.380 40.800 -0.258 0.000 1.136 78 D HN 0.333 nan 8.370 nan 0.000 0.469 79 V N 2.521 122.438 119.914 0.004 0.000 2.817 79 V HA 0.136 4.280 4.120 0.040 0.000 0.303 79 V C -1.625 174.564 176.094 0.158 0.000 1.151 79 V CA -0.870 61.483 62.300 0.088 0.000 0.929 79 V CB 2.488 34.443 31.823 0.221 0.000 1.030 79 V HN 0.314 nan 8.190 nan 0.000 0.427 80 D N 5.501 125.946 120.400 0.076 0.000 2.411 80 D HA 0.302 4.966 4.640 0.040 0.000 0.225 80 D C 1.272 177.571 176.300 -0.001 0.000 1.156 80 D CA -0.105 53.932 54.000 0.062 0.000 0.874 80 D CB 1.194 41.978 40.800 -0.025 0.000 1.034 80 D HN 0.618 nan 8.370 nan 0.000 0.502 81 L N 2.433 123.669 121.223 0.023 0.000 2.261 81 L HA -0.178 4.186 4.340 0.040 0.000 0.216 81 L C 1.294 177.992 176.870 -0.287 0.000 1.114 81 L CA 0.748 55.529 54.840 -0.100 0.000 0.777 81 L CB -0.123 41.827 42.059 -0.181 0.000 0.910 81 L HN 0.311 nan 8.230 nan 0.000 0.440 82 D N -0.050 120.021 120.400 -0.549 0.000 2.178 82 D HA -0.146 4.518 4.640 0.040 0.000 0.201 82 D C 1.762 177.640 176.300 -0.703 0.000 0.980 82 D CA 0.961 54.205 54.000 -1.260 0.000 0.842 82 D CB -0.243 39.918 40.800 -1.066 0.000 0.948 82 D HN 0.349 nan 8.370 nan 0.000 0.472 83 N N -0.215 118.294 118.700 -0.319 0.000 2.424 83 N HA -0.015 4.749 4.740 0.040 0.000 0.178 83 N C 1.651 177.139 175.510 -0.037 0.000 1.060 83 N CA 0.191 53.157 53.050 -0.140 0.000 0.901 83 N CB 0.707 39.144 38.487 -0.083 0.000 0.979 83 N HN 0.136 nan 8.380 nan 0.000 0.451 84 V N 0.314 120.217 119.914 -0.018 0.000 2.690 84 V HA 0.204 4.348 4.120 0.040 0.000 0.240 84 V C 0.991 177.154 176.094 0.115 0.000 1.078 84 V CA 0.548 62.882 62.300 0.055 0.000 1.102 84 V CB 0.263 32.125 31.823 0.064 0.000 0.800 84 V HN 0.012 nan 8.190 nan 0.000 0.479 85 L N 1.799 123.122 121.223 0.166 0.000 2.352 85 L HA 0.463 4.827 4.340 0.040 0.000 0.269 85 L C -2.261 174.879 176.870 0.451 0.000 1.034 85 L CA -1.865 53.134 54.840 0.265 0.000 0.806 85 L CB 1.479 43.693 42.059 0.257 0.000 1.244 85 L HN 0.079 nan 8.230 nan 0.000 0.447 86 P HA 0.037 nan 4.420 nan 0.000 0.272 86 P C -0.246 177.155 177.300 0.169 0.000 1.240 86 P CA -0.379 62.891 63.100 0.283 0.000 0.791 86 P CB 0.542 32.343 31.700 0.169 0.000 0.978 87 E N -0.251 119.812 120.200 -0.228 0.000 2.204 87 E HA -0.114 4.260 4.350 0.040 0.000 0.194 87 E C -0.322 175.982 176.600 -0.492 0.000 0.989 87 E CA 0.710 56.575 56.400 -0.890 0.000 0.824 87 E CB -0.238 28.620 29.700 -1.402 0.000 0.756 87 E HN 0.389 nan 8.360 nan 0.000 0.477 88 W N 1.473 122.684 121.300 -0.148 0.000 2.475 88 W HA 0.430 5.112 4.660 0.036 0.000 0.317 88 W C -0.326 176.171 176.519 -0.036 0.000 1.046 88 W CA -0.800 56.493 57.345 -0.087 0.000 1.215 88 W CB 1.788 31.165 29.460 -0.139 0.000 1.335 88 W HN -0.088 nan 8.180 nan 0.000 0.471 89 V N 0.544 120.566 119.914 0.181 0.000 3.156 89 V HA 0.696 4.840 4.120 0.040 0.000 0.310 89 V C -0.738 175.395 176.094 0.066 0.000 1.234 89 V CA -1.801 60.557 62.300 0.098 0.000 1.065 89 V CB 2.171 34.020 31.823 0.043 0.000 1.088 89 V HN 0.509 nan 8.190 nan 0.000 0.451 90 R N -0.000 120.492 120.500 -0.013 0.000 2.740 90 R HA 0.829 5.193 4.340 0.040 0.000 0.282 90 R C -1.201 174.966 176.300 -0.221 0.000 0.969 90 R CA -0.582 55.479 56.100 -0.064 0.000 0.918 90 R CB 2.290 32.553 30.300 -0.061 0.000 1.175 90 R HN 0.992 nan 8.270 nan 0.000 0.464 91 V N -0.886 118.871 119.914 -0.262 0.000 2.667 91 V HA 1.012 5.156 4.120 0.040 0.000 0.308 91 V C 0.000 175.871 176.094 -0.371 0.000 1.048 91 V CA -0.386 61.625 62.300 -0.482 0.000 0.928 91 V CB 1.595 33.102 31.823 -0.527 0.000 1.004 91 V HN 0.914 nan 8.190 nan 0.000 0.444 92 G N 2.446 110.695 108.800 -0.917 0.000 2.606 92 G HA2 0.651 4.635 3.960 0.040 0.000 0.300 92 G HA3 0.651 4.635 3.960 0.040 0.000 0.300 92 G C -1.920 172.406 174.900 -0.956 0.000 1.360 92 G CA -1.015 43.628 45.100 -0.762 0.000 0.783 92 G HN 0.873 nan 8.290 nan 0.000 0.484 93 L N 0.448 121.291 121.223 -0.634 0.000 2.362 93 L HA 0.783 5.147 4.340 0.040 0.000 0.271 93 L C -0.037 176.782 176.870 -0.084 0.000 1.002 93 L CA -0.842 53.711 54.840 -0.478 0.000 0.818 93 L CB 2.213 43.767 42.059 -0.842 0.000 1.298 93 L HN 0.578 nan 8.230 nan 0.000 0.420 94 S N 1.379 117.053 115.700 -0.043 0.000 2.595 94 S HA 0.966 5.460 4.470 0.040 0.000 0.281 94 S C -1.304 173.225 174.600 -0.118 0.000 1.117 94 S CA -0.158 57.990 58.200 -0.087 0.000 0.873 94 S CB 2.073 65.140 63.200 -0.220 0.000 1.108 94 S HN 0.819 nan 8.310 nan 0.000 0.477 95 A N 1.548 124.304 122.820 -0.106 0.000 2.610 95 A HA 0.902 5.246 4.320 0.040 0.000 0.291 95 A C -0.781 176.768 177.584 -0.058 0.000 1.086 95 A CA -0.267 51.729 52.037 -0.069 0.000 0.677 95 A CB 1.175 20.142 19.000 -0.055 0.000 1.278 95 A HN 1.769 nan 8.150 nan 0.000 0.414 96 S N -0.772 114.911 115.700 -0.028 0.000 2.615 96 S HA 0.919 5.413 4.470 0.040 0.000 0.269 96 S C -0.497 174.101 174.600 -0.004 0.000 1.161 96 S CA 0.118 58.303 58.200 -0.025 0.000 0.817 96 S CB 1.382 64.563 63.200 -0.031 0.000 1.131 96 S HN 2.283 nan 8.310 nan 0.000 0.467 97 T N -2.249 112.296 114.554 -0.014 0.000 2.865 97 T HA 0.930 5.304 4.350 0.040 0.000 0.294 97 T C 0.337 175.012 174.700 -0.042 0.000 1.119 97 T CA -0.211 61.882 62.100 -0.012 0.000 1.007 97 T CB 1.209 70.075 68.868 -0.003 0.000 1.225 97 T HN 1.459 nan 8.240 nan 0.000 0.515 98 G N -0.235 108.522 108.800 -0.071 0.000 3.420 98 G HA2 0.445 4.429 3.960 0.040 0.000 0.183 98 G HA3 0.445 4.429 3.960 0.040 0.000 0.183 98 G C 0.414 175.220 174.900 -0.156 0.000 1.315 98 G CA 0.027 45.063 45.100 -0.108 0.000 0.958 98 G HN 0.805 nan 8.290 nan 0.000 0.745 99 L N -0.337 120.733 121.223 -0.255 0.000 2.056 99 L HA 0.344 4.708 4.340 0.040 0.000 0.207 99 L C 0.414 176.991 176.870 -0.488 0.000 1.078 99 L CA 0.997 55.595 54.840 -0.403 0.000 0.749 99 L CB -0.598 41.122 42.059 -0.565 0.000 0.901 99 L HN 0.318 nan 8.230 nan 0.000 0.433 100 Y N 0.737 120.945 120.300 -0.154 0.000 2.453 100 Y HA 0.538 5.112 4.550 0.039 0.000 0.326 100 Y C 0.383 176.240 175.900 -0.072 0.000 1.186 100 Y CA -1.069 56.973 58.100 -0.096 0.000 1.200 100 Y CB 0.870 39.265 38.460 -0.108 0.000 1.247 100 Y HN -0.000 nan 8.280 nan 0.000 0.482 101 K N 0.647 121.138 120.400 0.152 0.000 2.430 101 K HA 0.717 5.061 4.320 0.040 0.000 0.268 101 K C -1.546 175.112 176.600 0.096 0.000 1.043 101 K CA -0.865 55.474 56.287 0.086 0.000 0.899 101 K CB 2.992 35.519 32.500 0.044 0.000 1.472 101 K HN 0.850 nan 8.250 nan 0.000 0.451 102 E N -0.637 119.610 120.200 0.079 0.000 2.409 102 E HA 0.214 4.588 4.350 0.040 0.000 0.280 102 E C -1.292 175.355 176.600 0.078 0.000 1.079 102 E CA -0.910 55.543 56.400 0.088 0.000 0.840 102 E CB 1.041 30.808 29.700 0.112 0.000 1.309 102 E HN 0.671 nan 8.360 nan 0.000 0.447 103 T N -0.550 114.057 114.554 0.088 0.000 2.910 103 T HA 0.418 4.792 4.350 0.040 0.000 0.293 103 T C -0.154 174.611 174.700 0.109 0.000 1.015 103 T CA -0.664 61.485 62.100 0.081 0.000 1.094 103 T CB 0.240 69.158 68.868 0.083 0.000 0.968 103 T HN 0.511 nan 8.240 nan 0.000 0.521 104 N N 1.143 119.893 118.700 0.083 0.000 2.813 104 N HA 0.254 5.018 4.740 0.040 0.000 0.282 104 N C -1.041 174.513 175.510 0.073 0.000 1.748 104 N CA -0.523 52.583 53.050 0.093 0.000 0.860 104 N CB 0.951 39.462 38.487 0.041 0.000 1.204 104 N HN 0.592 nan 8.380 nan 0.000 0.490 105 T N 1.362 115.988 114.554 0.120 0.000 2.794 105 T HA 0.286 4.660 4.350 0.040 0.000 0.296 105 T C 0.213 175.002 174.700 0.149 0.000 0.949 105 T CA -0.114 62.042 62.100 0.094 0.000 1.101 105 T CB 0.950 69.881 68.868 0.106 0.000 0.905 105 T HN 0.109 nan 8.240 nan 0.000 0.516 106 I N 4.660 125.264 120.570 0.057 0.000 2.339 106 I HA 0.224 4.418 4.170 0.040 0.000 0.290 106 I C 0.444 176.679 176.117 0.196 0.000 0.994 106 I CA -0.640 60.737 61.300 0.129 0.000 1.191 106 I CB 1.372 39.334 38.000 -0.063 0.000 1.343 106 I HN 0.539 nan 8.210 nan 0.000 0.458 107 L N 4.552 125.973 121.223 0.330 0.000 2.354 107 L HA 0.120 4.484 4.340 0.040 0.000 0.212 107 L C 0.832 178.010 176.870 0.514 0.000 1.091 107 L CA 0.673 55.733 54.840 0.367 0.000 0.828 107 L CB -0.248 41.956 42.059 0.242 0.000 0.973 107 L HN 0.785 nan 8.230 nan 0.000 0.461 108 S N -2.878 113.167 115.700 0.574 0.000 2.567 108 S HA 0.559 5.053 4.470 0.040 0.000 0.270 108 S C -2.088 172.957 174.600 0.740 0.000 1.152 108 S CA -0.775 57.762 58.200 0.562 0.000 0.835 108 S CB 1.662 65.069 63.200 0.345 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.333 123.924 121.300 0.485 0.000 3.827 109 W HA 0.655 5.338 4.660 0.038 0.000 0.307 109 W C -1.442 175.301 176.519 0.373 0.000 1.204 109 W CA -0.182 57.470 57.345 0.511 0.000 1.250 109 W CB 1.379 31.237 29.460 0.662 0.000 1.281 109 W HN 1.315 nan 8.180 nan 0.000 0.494 110 S N 4.471 120.269 115.700 0.162 0.000 2.570 110 S HA 0.897 5.391 4.470 0.040 0.000 0.286 110 S C -1.618 172.691 174.600 -0.485 0.000 1.099 110 S CA -0.662 57.350 58.200 -0.314 0.000 0.913 110 S CB 2.786 65.914 63.200 -0.119 0.000 1.085 110 S HN 0.682 nan 8.310 nan 0.000 0.480 111 F N 0.561 119.790 119.950 -1.202 0.000 2.596 111 F HA 0.658 5.209 4.527 0.040 0.000 0.311 111 F C -1.318 174.077 175.800 -0.675 0.000 1.116 111 F CA -0.006 57.419 58.000 -0.959 0.000 0.957 111 F CB 2.161 40.320 39.000 -1.401 0.000 1.250 111 F HN 0.743 nan 8.300 nan 0.000 0.444 112 T N 3.722 117.736 114.554 -0.901 0.000 2.928 112 T HA 0.507 4.881 4.350 0.040 0.000 0.296 112 T C -1.311 172.973 174.700 -0.693 0.000 1.000 112 T CA -0.698 61.085 62.100 -0.529 0.000 0.989 112 T CB 1.568 70.318 68.868 -0.196 0.000 1.005 112 T HN 0.536 nan 8.240 nan 0.000 0.442 113 S N 2.555 118.003 115.700 -0.419 0.000 2.532 113 S HA 0.649 5.144 4.470 0.040 0.000 0.299 113 S C -1.157 173.413 174.600 -0.049 0.000 1.105 113 S CA -0.787 57.301 58.200 -0.186 0.000 1.018 113 S CB 0.662 63.870 63.200 0.014 0.000 1.021 113 S HN 0.557 nan 8.310 nan 0.000 0.483 114 K N 3.273 123.661 120.400 -0.020 0.000 2.443 114 K HA 0.545 4.889 4.320 0.040 0.000 0.252 114 K C -1.492 175.102 176.600 -0.010 0.000 0.933 114 K CA -0.592 55.685 56.287 -0.017 0.000 0.792 114 K CB 2.016 34.492 32.500 -0.039 0.000 1.185 114 K HN 0.467 nan 8.250 nan 0.000 0.425 115 L N 2.615 123.825 121.223 -0.022 0.000 2.356 115 L HA 0.430 4.794 4.340 0.040 0.000 0.277 115 L C -0.703 176.150 176.870 -0.029 0.000 0.996 115 L CA -0.742 54.069 54.840 -0.048 0.000 0.822 115 L CB 1.618 43.601 42.059 -0.128 0.000 1.256 115 L HN 0.390 nan 8.230 nan 0.000 0.413 116 K N 2.834 123.218 120.400 -0.028 0.000 2.339 116 K HA 0.296 4.640 4.320 0.040 0.000 0.264 116 K C -0.641 175.963 176.600 0.007 0.000 0.986 116 K CA -0.226 56.050 56.287 -0.018 0.000 0.866 116 K CB 1.946 34.415 32.500 -0.051 0.000 1.103 116 K HN 0.517 nan 8.250 nan 0.000 0.441 117 S N 2.615 118.341 115.700 0.043 0.000 2.549 117 S HA 0.008 4.502 4.470 0.040 0.000 0.283 117 S C 1.243 175.939 174.600 0.160 0.000 1.320 117 S CA -0.186 58.061 58.200 0.079 0.000 1.058 117 S CB 0.414 63.660 63.200 0.077 0.000 0.882 117 S HN 0.744 nan 8.310 nan 0.000 0.498 118 N N 3.005 121.792 118.700 0.146 0.000 2.354 118 N HA -0.058 4.706 4.740 0.040 0.000 0.179 118 N C 1.386 176.977 175.510 0.135 0.000 1.021 118 N CA 0.868 54.043 53.050 0.208 0.000 0.887 118 N CB -0.009 38.555 38.487 0.127 0.000 0.974 118 N HN 0.522 nan 8.380 nan 0.000 0.437 119 S N -0.825 114.922 115.700 0.078 0.000 2.377 119 S HA 0.002 4.497 4.470 0.040 0.000 0.223 119 S C 1.626 176.216 174.600 -0.016 0.000 1.030 119 S CA 1.123 59.333 58.200 0.016 0.000 0.970 119 S CB 0.059 63.277 63.200 0.031 0.000 0.830 119 S HN 0.395 nan 8.310 nan 0.000 0.473 120 T N -0.735 113.848 114.554 0.048 0.000 2.990 120 T HA 0.136 4.510 4.350 0.040 0.000 0.249 120 T C -0.274 174.505 174.700 0.131 0.000 1.039 120 T CA -0.003 62.127 62.100 0.050 0.000 1.036 120 T CB 0.048 68.949 68.868 0.054 0.000 0.994 120 T HN 0.316 nan 8.240 nan 0.000 0.489 121 H N 1.307 120.382 119.070 0.008 0.000 2.958 121 H HA -0.099 4.481 4.556 0.040 0.000 0.274 121 H C 0.116 175.445 175.328 0.002 0.000 1.184 121 H CA 0.463 56.513 56.048 0.003 0.000 1.143 121 H CB -1.814 27.948 29.762 0.001 0.000 1.297 121 H HN 0.505 nan 8.280 nan 0.000 0.356 122 E N -0.262 120.002 120.200 0.106 0.000 2.221 122 E HA 0.540 4.914 4.350 0.040 0.000 0.268 122 E C 0.040 176.663 176.600 0.038 0.000 0.933 122 E CA -0.669 55.765 56.400 0.057 0.000 0.809 122 E CB 1.702 31.434 29.700 0.054 0.000 1.190 122 E HN 0.107 nan 8.360 nan 0.000 0.406 123 T N 1.786 116.353 114.554 0.023 0.000 2.859 123 T HA 0.382 4.756 4.350 0.040 0.000 0.281 123 T C -0.454 174.262 174.700 0.026 0.000 1.005 123 T CA -0.853 61.255 62.100 0.013 0.000 1.025 123 T CB 0.772 69.637 68.868 -0.005 0.000 0.977 123 T HN 0.230 nan 8.240 nan 0.000 0.458 124 N N 1.186 119.904 118.700 0.030 0.000 2.399 124 N HA 0.743 5.507 4.740 0.040 0.000 0.295 124 N C -0.982 174.554 175.510 0.044 0.000 1.048 124 N CA -0.423 52.660 53.050 0.054 0.000 0.886 124 N CB 1.643 40.178 38.487 0.080 0.000 1.185 124 N HN 0.864 nan 8.380 nan 0.000 0.487 125 A N 1.290 124.144 122.820 0.057 0.000 2.539 125 A HA 0.780 5.124 4.320 0.040 0.000 0.296 125 A C -1.758 175.877 177.584 0.085 0.000 1.073 125 A CA -0.514 51.552 52.037 0.048 0.000 0.700 125 A CB 1.215 20.224 19.000 0.014 0.000 1.296 125 A HN 0.540 nan 8.150 nan 0.000 0.405 126 L N 1.178 122.453 121.223 0.086 0.000 2.436 126 L HA 0.820 5.184 4.340 0.040 0.000 0.268 126 L C -1.129 175.789 176.870 0.079 0.000 0.974 126 L CA -0.070 54.849 54.840 0.132 0.000 0.826 126 L CB 2.029 44.223 42.059 0.225 0.000 1.291 126 L HN 0.966 nan 8.230 nan 0.000 0.406 127 H N 4.117 123.156 119.070 -0.052 0.000 2.947 127 H HA 0.713 5.293 4.556 0.040 0.000 0.354 127 H C -1.870 173.355 175.328 -0.172 0.000 1.085 127 H CA -0.615 55.319 56.048 -0.190 0.000 1.253 127 H CB 1.390 31.047 29.762 -0.175 0.000 1.757 127 H HN 0.520 nan 8.280 nan 0.000 0.523 128 F N 3.148 122.447 119.950 -1.084 0.000 2.588 128 F HA 0.611 5.161 4.527 0.038 0.000 0.310 128 F C -1.632 173.445 175.800 -1.205 0.000 1.082 128 F CA -1.334 55.999 58.000 -1.111 0.000 0.929 128 F CB 1.821 40.062 39.000 -1.266 0.000 1.254 128 F HN 0.586 nan 8.300 nan 0.000 0.455 129 M N 4.045 123.203 119.600 -0.736 0.000 2.224 129 M HA 0.595 5.099 4.480 0.040 0.000 0.281 129 M C -2.543 173.482 176.300 -0.457 0.000 1.025 129 M CA -0.312 54.697 55.300 -0.486 0.000 0.954 129 M CB 1.504 33.972 32.600 -0.220 0.000 1.639 129 M HN 0.669 nan 8.290 nan 0.000 0.461 130 F N 4.023 123.935 119.950 -0.063 0.000 2.427 130 F HA 0.465 5.015 4.527 0.039 0.000 0.348 130 F C 0.720 176.400 175.800 -0.201 0.000 1.125 130 F CA -0.577 57.276 58.000 -0.245 0.000 0.989 130 F CB 1.181 39.878 39.000 -0.504 0.000 1.165 130 F HN 0.613 nan 8.300 nan 0.000 0.442 131 N N 1.545 120.248 118.700 0.006 0.000 2.184 131 N HA 0.089 4.853 4.740 0.040 0.000 0.206 131 N C -0.365 175.166 175.510 0.036 0.000 1.151 131 N CA 0.292 53.377 53.050 0.059 0.000 0.878 131 N CB 0.763 39.290 38.487 0.067 0.000 1.014 131 N HN 0.579 nan 8.380 nan 0.000 0.512 132 Q N -0.056 119.693 119.800 -0.086 0.000 2.309 132 Q HA 0.341 4.705 4.340 0.040 0.000 0.273 132 Q C -1.581 174.312 176.000 -0.179 0.000 1.040 132 Q CA -0.375 55.421 55.803 -0.012 0.000 0.834 132 Q CB 2.156 30.917 28.738 0.038 0.000 1.345 132 Q HN -0.016 nan 8.270 nan 0.000 0.414 133 F N 0.979 120.987 119.950 0.097 0.000 2.493 133 F HA 0.359 4.910 4.527 0.040 0.000 0.329 133 F C 0.717 176.535 175.800 0.030 0.000 1.126 133 F CA -0.592 57.427 58.000 0.031 0.000 0.937 133 F CB 1.909 40.904 39.000 -0.010 0.000 1.146 133 F HN 0.376 nan 8.300 nan 0.000 0.442 134 S N 2.489 118.287 115.700 0.165 0.000 2.672 134 S HA 0.263 4.757 4.470 0.040 0.000 0.276 134 S C 1.158 175.811 174.600 0.088 0.000 1.207 134 S CA -0.872 57.392 58.200 0.107 0.000 1.002 134 S CB 1.654 64.898 63.200 0.073 0.000 0.998 134 S HN 0.745 nan 8.310 nan 0.000 0.542 135 K N 0.228 120.664 120.400 0.061 0.000 2.211 135 K HA -0.168 4.176 4.320 0.040 0.000 0.204 135 K C -0.384 176.233 176.600 0.028 0.000 1.047 135 K CA 1.762 58.073 56.287 0.040 0.000 0.935 135 K CB -0.453 32.066 32.500 0.031 0.000 0.728 135 K HN 0.765 nan 8.250 nan 0.000 0.452 136 D N 1.081 121.498 120.400 0.028 0.000 2.441 136 D HA 0.062 4.726 4.640 0.040 0.000 0.287 136 D C -1.289 175.020 176.300 0.014 0.000 1.198 136 D CA -0.355 53.653 54.000 0.013 0.000 0.894 136 D CB 0.602 41.405 40.800 0.005 0.000 1.070 136 D HN -0.061 nan 8.370 nan 0.000 0.499 137 Q N 2.195 122.007 119.800 0.020 0.000 2.553 137 Q HA 0.186 4.550 4.340 0.040 0.000 0.221 137 Q C 0.794 176.786 176.000 -0.013 0.000 1.219 137 Q CA 0.068 55.883 55.803 0.019 0.000 0.955 137 Q CB 0.531 29.288 28.738 0.030 0.000 1.399 137 Q HN 0.231 nan 8.270 nan 0.000 0.551 138 K N 1.265 121.641 120.400 -0.041 0.000 2.442 138 K HA -0.108 4.236 4.320 0.040 0.000 0.198 138 K C 0.144 176.616 176.600 -0.212 0.000 1.042 138 K CA 1.160 57.376 56.287 -0.118 0.000 0.958 138 K CB 0.384 32.797 32.500 -0.145 0.000 0.766 138 K HN 0.594 nan 8.250 nan 0.000 0.474 139 D N 0.016 120.345 120.400 -0.119 0.000 2.340 139 D HA 0.016 4.680 4.640 0.040 0.000 0.217 139 D C 0.185 176.443 176.300 -0.070 0.000 1.081 139 D CA 0.090 53.991 54.000 -0.165 0.000 0.842 139 D CB 0.026 40.821 40.800 -0.007 0.000 0.934 139 D HN 0.034 nan 8.370 nan 0.000 0.511 140 L N 0.651 121.876 121.223 0.003 0.000 2.362 140 L HA 0.463 4.827 4.340 0.040 0.000 0.275 140 L C -0.304 176.611 176.870 0.074 0.000 0.998 140 L CA -0.997 53.871 54.840 0.048 0.000 0.820 140 L CB 2.551 44.620 42.059 0.016 0.000 1.270 140 L HN -0.192 nan 8.230 nan 0.000 0.415 141 I N 4.494 125.108 120.570 0.074 0.000 2.297 141 I HA 0.273 4.467 4.170 0.040 0.000 0.291 141 I C -0.345 175.786 176.117 0.022 0.000 1.033 141 I CA -0.297 61.032 61.300 0.049 0.000 1.253 141 I CB 0.997 38.991 38.000 -0.010 0.000 1.396 141 I HN 0.337 nan 8.210 nan 0.000 0.476 142 L N 7.378 128.607 121.223 0.009 0.000 2.289 142 L HA 0.437 4.801 4.340 0.040 0.000 0.285 142 L C -0.172 176.687 176.870 -0.018 0.000 1.049 142 L CA -0.406 54.426 54.840 -0.012 0.000 0.804 142 L CB 0.952 42.998 42.059 -0.022 0.000 1.195 142 L HN 0.573 nan 8.230 nan 0.000 0.428 143 Q N 1.485 121.270 119.800 -0.026 0.000 2.387 143 Q HA 0.628 4.992 4.340 0.040 0.000 0.273 143 Q C 0.465 176.438 176.000 -0.045 0.000 1.089 143 Q CA -0.209 55.573 55.803 -0.034 0.000 0.824 143 Q CB 2.504 31.221 28.738 -0.035 0.000 1.367 143 Q HN 0.809 nan 8.270 nan 0.000 0.443 144 G N 1.944 110.716 108.800 -0.046 0.000 2.556 144 G HA2 -0.312 3.672 3.960 0.040 0.000 0.283 144 G HA3 -0.312 3.672 3.960 0.040 0.000 0.283 144 G C -0.086 174.788 174.900 -0.043 0.000 1.177 144 G CA 0.341 45.411 45.100 -0.049 0.000 0.978 144 G HN 0.749 nan 8.290 nan 0.000 0.554 145 D N 2.046 122.418 120.400 -0.046 0.000 2.328 145 D HA 0.433 5.097 4.640 0.040 0.000 0.226 145 D C 1.393 177.665 176.300 -0.047 0.000 1.066 145 D CA 0.892 54.867 54.000 -0.041 0.000 0.861 145 D CB -0.202 40.575 40.800 -0.038 0.000 0.912 145 D HN 0.856 nan 8.370 nan 0.000 0.521 146 A N 1.067 123.854 122.820 -0.056 0.000 2.477 146 A HA 0.441 4.785 4.320 0.040 0.000 0.246 146 A C 0.804 178.351 177.584 -0.062 0.000 1.078 146 A CA 0.091 52.086 52.037 -0.070 0.000 0.770 146 A CB 0.162 19.111 19.000 -0.084 0.000 1.011 146 A HN 0.174 nan 8.150 nan 0.000 0.494 147 T N -0.854 113.657 114.554 -0.073 0.000 2.883 147 T HA 0.798 5.172 4.350 0.040 0.000 0.301 147 T C -0.314 174.340 174.700 -0.077 0.000 1.158 147 T CA -0.020 62.046 62.100 -0.057 0.000 1.007 147 T CB 1.557 70.404 68.868 -0.035 0.000 1.186 147 T HN 1.317 nan 8.240 nan 0.000 0.499 148 T N -2.394 112.133 114.554 -0.045 0.000 2.888 148 T HA 0.786 5.160 4.350 0.040 0.000 0.288 148 T C 1.125 175.841 174.700 0.026 0.000 1.063 148 T CA -0.108 61.976 62.100 -0.027 0.000 1.010 148 T CB 1.133 70.011 68.868 0.016 0.000 1.214 148 T HN 2.159 nan 8.240 nan 0.000 0.533 149 G N 0.342 109.187 108.800 0.074 0.000 2.284 149 G HA2 -0.249 3.735 3.960 0.040 0.000 0.230 149 G HA3 -0.249 3.735 3.960 0.040 0.000 0.230 149 G C 0.369 175.307 174.900 0.064 0.000 1.021 149 G CA 0.081 45.226 45.100 0.075 0.000 0.619 149 G HN 1.124 nan 8.290 nan 0.000 0.510 150 T N 2.629 117.211 114.554 0.045 0.000 2.771 150 T HA 0.425 4.799 4.350 0.040 0.000 0.277 150 T C 0.627 175.362 174.700 0.059 0.000 0.919 150 T CA 0.957 63.082 62.100 0.041 0.000 1.163 150 T CB 0.208 69.091 68.868 0.024 0.000 0.876 150 T HN 0.453 nan 8.240 nan 0.000 0.545 151 D N 2.460 122.898 120.400 0.063 0.000 3.076 151 D HA -0.185 4.479 4.640 0.040 0.000 0.218 151 D C 1.206 177.568 176.300 0.103 0.000 1.156 151 D CA 1.650 55.694 54.000 0.074 0.000 0.921 151 D CB -1.389 39.453 40.800 0.070 0.000 1.113 151 D HN 1.064 nan 8.370 nan 0.000 0.418 152 G N -0.635 108.237 108.800 0.119 0.000 2.143 152 G HA2 -0.336 3.648 3.960 0.040 0.000 0.248 152 G HA3 -0.336 3.648 3.960 0.040 0.000 0.248 152 G C 0.204 175.273 174.900 0.282 0.000 0.991 152 G CA 0.504 45.709 45.100 0.175 0.000 0.689 152 G HN 0.444 nan 8.290 nan 0.000 0.522 153 N N -0.809 118.013 118.700 0.203 0.000 2.518 153 N HA 0.716 5.480 4.740 0.040 0.000 0.284 153 N C -0.470 174.989 175.510 -0.084 0.000 1.230 153 N CA -0.726 52.423 53.050 0.164 0.000 0.941 153 N CB 1.555 40.099 38.487 0.094 0.000 1.219 153 N HN 0.340 nan 8.380 nan 0.000 0.560 154 L N 0.818 121.794 121.223 -0.411 0.000 2.298 154 L HA 0.390 4.754 4.340 0.040 0.000 0.284 154 L C -0.649 176.055 176.870 -0.275 0.000 1.013 154 L CA -0.242 54.252 54.840 -0.577 0.000 0.824 154 L CB 0.709 42.048 42.059 -1.199 0.000 1.221 154 L HN 0.289 nan 8.230 nan 0.000 0.418 155 E N 6.136 126.234 120.200 -0.169 0.000 2.055 155 E HA 0.191 4.565 4.350 0.040 0.000 0.274 155 E C 0.760 177.299 176.600 -0.102 0.000 0.949 155 E CA -0.169 56.175 56.400 -0.094 0.000 0.775 155 E CB 1.590 31.261 29.700 -0.049 0.000 1.097 155 E HN 0.786 nan 8.360 nan 0.000 0.404 156 L N 1.388 122.551 121.223 -0.101 0.000 2.093 156 L HA -0.092 4.272 4.340 0.040 0.000 0.208 156 L C 1.357 178.187 176.870 -0.068 0.000 1.085 156 L CA 1.162 55.941 54.840 -0.101 0.000 0.755 156 L CB -0.255 41.738 42.059 -0.111 0.000 0.904 156 L HN 0.398 nan 8.230 nan 0.000 0.435 157 T N -3.080 111.447 114.554 -0.044 0.000 2.942 157 T HA 0.371 4.745 4.350 0.040 0.000 0.289 157 T C -0.027 174.660 174.700 -0.022 0.000 1.044 157 T CA -0.922 61.160 62.100 -0.031 0.000 1.023 157 T CB 1.960 70.817 68.868 -0.019 0.000 1.123 157 T HN -0.045 nan 8.240 nan 0.000 0.512 158 R N 0.519 121.007 120.500 -0.020 0.000 2.484 158 R HA 0.423 4.787 4.340 0.040 0.000 0.293 158 R C -1.111 175.187 176.300 -0.004 0.000 1.023 158 R CA -0.004 56.087 56.100 -0.015 0.000 1.037 158 R CB -0.000 30.290 30.300 -0.016 0.000 0.951 158 R HN 0.490 nan 8.270 nan 0.000 0.418 159 V N 3.893 123.806 119.914 -0.002 0.000 2.638 159 V HA 0.157 4.301 4.120 0.040 0.000 0.306 159 V C 0.029 176.126 176.094 0.005 0.000 1.052 159 V CA -0.712 61.592 62.300 0.006 0.000 0.885 159 V CB 2.027 33.857 31.823 0.012 0.000 0.999 159 V HN 1.012 nan 8.190 nan 0.000 0.424 160 S N 3.459 119.163 115.700 0.007 0.000 2.596 160 S HA 0.134 4.628 4.470 0.040 0.000 0.260 160 S C 1.364 175.969 174.600 0.008 0.000 1.336 160 S CA 0.239 58.442 58.200 0.006 0.000 0.993 160 S CB 1.042 64.246 63.200 0.006 0.000 0.923 160 S HN 0.709 nan 8.310 nan 0.000 0.567 161 S N 1.833 117.537 115.700 0.007 0.000 2.383 161 S HA -0.206 4.288 4.470 0.040 0.000 0.229 161 S C 1.569 176.175 174.600 0.011 0.000 1.030 161 S CA 1.765 59.971 58.200 0.009 0.000 1.002 161 S CB -1.029 62.176 63.200 0.007 0.000 0.829 161 S HN 0.984 nan 8.310 nan 0.000 0.467 162 N N 0.686 119.393 118.700 0.011 0.000 2.521 162 N HA 0.253 5.017 4.740 0.040 0.000 0.188 162 N C 0.946 176.465 175.510 0.016 0.000 1.146 162 N CA 0.686 53.744 53.050 0.013 0.000 0.893 162 N CB -0.170 38.324 38.487 0.011 0.000 0.975 162 N HN 0.374 nan 8.380 nan 0.000 0.451 163 G N -1.264 107.546 108.800 0.017 0.000 2.141 163 G HA2 -0.286 3.698 3.960 0.040 0.000 0.231 163 G HA3 -0.286 3.698 3.960 0.040 0.000 0.231 163 G C -0.111 174.803 174.900 0.023 0.000 0.984 163 G CA 0.176 45.289 45.100 0.022 0.000 0.660 163 G HN 0.555 nan 8.290 nan 0.000 0.525 164 S N 2.039 117.750 115.700 0.019 0.000 2.499 164 S HA 0.659 5.153 4.470 0.040 0.000 0.279 164 S C -1.887 172.725 174.600 0.020 0.000 1.219 164 S CA -1.134 57.078 58.200 0.021 0.000 1.062 164 S CB 1.487 64.697 63.200 0.017 0.000 0.978 164 S HN 0.271 nan 8.310 nan 0.000 0.489 165 P HA 0.153 nan 4.420 nan 0.000 0.275 165 P C -1.051 176.259 177.300 0.017 0.000 1.227 165 P CA -0.364 62.751 63.100 0.025 0.000 0.781 165 P CB 0.564 32.287 31.700 0.039 0.000 0.906 166 Q N 1.118 120.923 119.800 0.008 0.000 2.226 166 Q HA 0.507 4.871 4.340 0.040 0.000 0.256 166 Q C 0.716 176.712 176.000 -0.008 0.000 0.962 166 Q CA -0.592 55.209 55.803 -0.002 0.000 0.887 166 Q CB 1.853 30.586 28.738 -0.009 0.000 1.282 166 Q HN 0.531 nan 8.270 nan 0.000 0.449 167 G N -0.095 108.693 108.800 -0.020 0.000 2.580 167 G HA2 0.267 4.251 3.960 0.040 0.000 0.278 167 G HA3 0.267 4.251 3.960 0.040 0.000 0.278 167 G C -0.296 174.580 174.900 -0.041 0.000 1.212 167 G CA -0.481 44.597 45.100 -0.036 0.000 0.939 167 G HN 0.623 nan 8.290 nan 0.000 0.513 168 S N -1.467 114.202 115.700 -0.052 0.000 3.447 168 S HA -0.155 4.339 4.470 0.040 0.000 0.371 168 S C 0.355 174.931 174.600 -0.040 0.000 0.951 168 S CA 0.981 59.151 58.200 -0.050 0.000 1.269 168 S CB -1.309 61.859 63.200 -0.053 0.000 0.919 168 S HN 0.976 nan 8.310 nan 0.000 0.516 169 S N -0.369 115.310 115.700 -0.036 0.000 2.600 169 S HA 0.865 5.359 4.470 0.040 0.000 0.300 169 S C -0.713 173.863 174.600 -0.040 0.000 1.087 169 S CA -0.326 57.853 58.200 -0.034 0.000 0.965 169 S CB 2.136 65.320 63.200 -0.027 0.000 1.089 169 S HN 0.834 nan 8.310 nan 0.000 0.496 170 V N 2.304 122.190 119.914 -0.047 0.000 2.852 170 V HA 0.839 4.983 4.120 0.040 0.000 0.300 170 V C -0.387 175.667 176.094 -0.067 0.000 1.205 170 V CA 0.452 62.715 62.300 -0.061 0.000 0.940 170 V CB 1.408 33.189 31.823 -0.069 0.000 1.047 170 V HN 1.158 nan 8.190 nan 0.000 0.429 171 G N 5.472 114.226 108.800 -0.077 0.000 2.720 171 G HA2 0.810 4.794 3.960 0.040 0.000 0.295 171 G HA3 0.810 4.794 3.960 0.040 0.000 0.295 171 G C -1.695 173.153 174.900 -0.087 0.000 1.437 171 G CA -0.846 44.208 45.100 -0.077 0.000 0.886 171 G HN 0.806 nan 8.290 nan 0.000 0.509 172 R N -0.780 119.679 120.500 -0.070 0.000 2.799 172 R HA 0.845 5.209 4.340 0.040 0.000 0.270 172 R C -1.018 175.262 176.300 -0.033 0.000 1.010 172 R CA -0.867 55.211 56.100 -0.038 0.000 0.916 172 R CB 2.572 32.883 30.300 0.018 0.000 1.228 172 R HN 0.904 nan 8.270 nan 0.000 0.469 173 A N 1.681 124.482 122.820 -0.032 0.000 2.408 173 A HA 0.673 5.017 4.320 0.040 0.000 0.295 173 A C -1.605 176.001 177.584 0.037 0.000 1.040 173 A CA -0.562 51.464 52.037 -0.017 0.000 0.707 173 A CB 0.873 19.828 19.000 -0.075 0.000 1.235 173 A HN 0.373 nan 8.150 nan 0.000 0.418 174 L N 1.985 123.263 121.223 0.091 0.000 2.362 174 L HA 0.588 4.952 4.340 0.040 0.000 0.271 174 L C -0.222 176.754 176.870 0.178 0.000 1.002 174 L CA -0.404 54.499 54.840 0.106 0.000 0.818 174 L CB 1.476 43.538 42.059 0.006 0.000 1.298 174 L HN 0.697 nan 8.230 nan 0.000 0.420 175 F N 1.010 120.984 119.950 0.041 0.000 2.518 175 F HA 0.021 4.571 4.527 0.038 0.000 0.359 175 F C 1.119 176.890 175.800 -0.049 0.000 1.118 175 F CA 0.125 58.039 58.000 -0.144 0.000 1.287 175 F CB 0.459 39.151 39.000 -0.514 0.000 1.132 175 F HN 0.510 nan 8.300 nan 0.000 0.587 176 Y N 4.239 123.990 120.300 -0.916 0.000 2.165 176 Y HA 0.009 4.584 4.550 0.043 0.000 0.286 176 Y C 1.243 176.854 175.900 -0.482 0.000 1.155 176 Y CA 1.466 59.192 58.100 -0.623 0.000 1.164 176 Y CB -0.488 37.621 38.460 -0.585 0.000 0.978 176 Y HN 0.584 nan 8.280 nan 0.000 0.513 177 A N 0.997 123.516 122.820 -0.501 0.000 2.363 177 A HA 0.379 4.723 4.320 0.040 0.000 0.270 177 A C -2.419 175.225 177.584 0.101 0.000 1.121 177 A CA -1.406 50.584 52.037 -0.078 0.000 0.800 177 A CB -0.279 18.800 19.000 0.133 0.000 1.052 177 A HN 0.171 nan 8.150 nan 0.000 0.493 178 P HA 0.305 nan 4.420 nan 0.000 0.272 178 P C -0.830 176.723 177.300 0.422 0.000 1.223 178 P CA -0.093 63.139 63.100 0.220 0.000 0.784 178 P CB 0.780 32.588 31.700 0.180 0.000 0.923 179 V N 1.800 121.934 119.914 0.367 0.000 2.555 179 V HA 0.204 4.348 4.120 0.040 0.000 0.302 179 V C -0.028 176.078 176.094 0.020 0.000 1.038 179 V CA -0.497 61.966 62.300 0.272 0.000 0.887 179 V CB 1.332 33.281 31.823 0.210 0.000 0.991 179 V HN 0.566 nan 8.190 nan 0.000 0.434 180 H N 3.558 122.368 119.070 -0.434 0.000 2.969 180 H HA 0.256 4.835 4.556 0.038 0.000 0.269 180 H C 0.760 175.857 175.328 -0.385 0.000 1.223 180 H CA -0.499 54.973 56.048 -0.960 0.000 1.400 180 H CB 0.944 30.037 29.762 -1.114 0.000 1.500 180 H HN 0.653 nan 8.280 nan 0.000 0.486 181 I N 6.066 126.552 120.570 -0.140 0.000 2.617 181 I HA -0.036 4.158 4.170 0.040 0.000 0.256 181 I C -0.055 176.154 176.117 0.154 0.000 1.167 181 I CA 0.506 61.846 61.300 0.067 0.000 1.469 181 I CB 0.115 38.206 38.000 0.151 0.000 1.098 181 I HN 0.552 nan 8.210 nan 0.000 0.436 182 W N -0.335 120.882 121.300 -0.138 0.000 3.066 182 W HA 0.590 5.270 4.660 0.033 0.000 0.330 182 W C -1.293 175.073 176.519 -0.255 0.000 1.253 182 W CA -0.817 56.448 57.345 -0.133 0.000 1.187 182 W CB 0.596 30.059 29.460 0.004 0.000 1.434 182 W HN -0.153 nan 8.180 nan 0.000 0.572 183 E N 0.578 120.857 120.200 0.131 0.000 2.335 183 E HA 0.291 4.665 4.350 0.040 0.000 0.280 183 E C 0.168 176.941 176.600 0.289 0.000 0.918 183 E CA -0.351 56.062 56.400 0.023 0.000 0.765 183 E CB 2.531 32.094 29.700 -0.228 0.000 1.218 183 E HN 0.363 nan 8.360 nan 0.000 0.425 184 S N 1.239 117.141 115.700 0.338 0.000 2.368 184 S HA -0.218 4.276 4.470 0.040 0.000 0.226 184 S C 1.527 176.221 174.600 0.155 0.000 1.044 184 S CA 1.928 60.294 58.200 0.276 0.000 1.062 184 S CB -0.316 63.026 63.200 0.237 0.000 0.931 184 S HN 0.638 nan 8.310 nan 0.000 0.440 185 S N 1.251 117.022 115.700 0.118 0.000 2.754 185 S HA 0.544 5.038 4.470 0.040 0.000 0.223 185 S C 0.362 175.006 174.600 0.073 0.000 0.951 185 S CA -0.094 58.159 58.200 0.087 0.000 0.954 185 S CB -0.361 62.886 63.200 0.079 0.000 0.780 185 S HN 0.519 nan 8.310 nan 0.000 0.509 186 A N 0.873 123.735 122.820 0.070 0.000 2.328 186 A HA 0.625 4.969 4.320 0.040 0.000 0.284 186 A C 1.110 178.715 177.584 0.034 0.000 1.160 186 A CA -0.672 51.390 52.037 0.041 0.000 0.818 186 A CB 0.587 19.604 19.000 0.027 0.000 1.087 186 A HN 0.209 nan 8.150 nan 0.000 0.504 187 V N 2.630 122.551 119.914 0.011 0.000 2.346 187 V HA -0.025 4.119 4.120 0.040 0.000 0.244 187 V C 0.531 176.598 176.094 -0.045 0.000 1.037 187 V CA 1.480 63.766 62.300 -0.023 0.000 1.029 187 V CB -0.315 31.448 31.823 -0.100 0.000 0.663 187 V HN 0.614 nan 8.190 nan 0.000 0.454 188 V N -0.736 119.147 119.914 -0.052 0.000 2.733 188 V HA 0.849 4.993 4.120 0.040 0.000 0.306 188 V C -0.652 175.422 176.094 -0.033 0.000 1.084 188 V CA -0.267 62.000 62.300 -0.056 0.000 0.905 188 V CB 1.543 33.316 31.823 -0.083 0.000 1.010 188 V HN 0.291 nan 8.190 nan 0.000 0.424 189 A N 3.194 126.007 122.820 -0.011 0.000 2.449 189 A HA 1.038 5.382 4.320 0.040 0.000 0.302 189 A C -0.408 177.198 177.584 0.036 0.000 1.048 189 A CA -0.174 51.883 52.037 0.034 0.000 0.708 189 A CB 2.108 21.170 19.000 0.103 0.000 1.274 189 A HN 1.499 nan 8.150 nan 0.000 0.410 190 S N 0.231 115.963 115.700 0.053 0.000 2.565 190 S HA 0.873 5.367 4.470 0.040 0.000 0.269 190 S C -0.880 173.772 174.600 0.086 0.000 1.153 190 S CA -0.647 57.560 58.200 0.012 0.000 0.835 190 S CB 1.219 64.364 63.200 -0.092 0.000 1.122 190 S HN 1.911 nan 8.310 nan 0.000 0.462 191 F N -0.730 119.225 119.950 0.008 0.000 2.626 191 F HA 0.914 5.463 4.527 0.038 0.000 0.311 191 F C -0.916 174.773 175.800 -0.185 0.000 1.088 191 F CA -0.849 57.047 58.000 -0.172 0.000 0.949 191 F CB 1.564 40.511 39.000 -0.090 0.000 1.322 191 F HN 0.938 nan 8.300 nan 0.000 0.461 192 E N 2.027 122.179 120.200 -0.079 0.000 2.304 192 E HA 0.741 5.115 4.350 0.040 0.000 0.277 192 E C -2.126 174.353 176.600 -0.202 0.000 0.898 192 E CA -0.999 55.313 56.400 -0.147 0.000 0.764 192 E CB 2.001 31.597 29.700 -0.173 0.000 1.216 192 E HN 1.205 nan 8.360 nan 0.000 0.419 193 A N 3.045 125.757 122.820 -0.180 0.000 2.393 193 A HA 0.757 5.101 4.320 0.040 0.000 0.306 193 A C -0.928 176.541 177.584 -0.192 0.000 1.050 193 A CA -0.570 51.406 52.037 -0.101 0.000 0.724 193 A CB 2.141 21.000 19.000 -0.234 0.000 1.248 193 A HN 0.504 nan 8.150 nan 0.000 0.424 194 T N 2.106 116.705 114.554 0.076 0.000 2.916 194 T HA 0.707 5.081 4.350 0.040 0.000 0.298 194 T C -1.023 173.964 174.700 0.478 0.000 1.031 194 T CA -0.185 62.005 62.100 0.150 0.000 0.993 194 T CB 0.775 69.753 68.868 0.183 0.000 1.045 194 T HN 1.006 nan 8.240 nan 0.000 0.454 195 F N -0.492 119.612 119.950 0.258 0.000 2.619 195 F HA 0.774 5.325 4.527 0.039 0.000 0.308 195 F C -0.308 175.668 175.800 0.294 0.000 1.097 195 F CA -1.146 57.048 58.000 0.322 0.000 0.953 195 F CB 1.074 40.225 39.000 0.251 0.000 1.287 195 F HN 0.521 nan 8.300 nan 0.000 0.446 196 T N 1.039 115.857 114.554 0.441 0.000 2.824 196 T HA 0.803 5.177 4.350 0.040 0.000 0.280 196 T C -0.891 174.037 174.700 0.379 0.000 0.995 196 T CA -0.510 61.731 62.100 0.234 0.000 1.009 196 T CB 1.345 70.294 68.868 0.135 0.000 0.955 196 T HN 0.875 nan 8.240 nan 0.000 0.452 197 F N 1.211 121.289 119.950 0.212 0.000 2.640 197 F HA 0.892 5.445 4.527 0.043 0.000 0.324 197 F C -1.703 174.223 175.800 0.210 0.000 1.077 197 F CA -1.949 56.195 58.000 0.240 0.000 0.965 197 F CB 1.535 40.718 39.000 0.305 0.000 1.351 197 F HN 0.620 nan 8.300 nan 0.000 0.487 198 L N 2.819 124.248 121.223 0.344 0.000 2.491 198 L HA 0.592 4.956 4.340 0.040 0.000 0.267 198 L C -1.795 175.272 176.870 0.327 0.000 0.971 198 L CA -0.565 54.422 54.840 0.244 0.000 0.857 198 L CB 1.396 43.546 42.059 0.151 0.000 1.226 198 L HN 0.703 nan 8.230 nan 0.000 0.408 199 I N 4.832 125.638 120.570 0.394 0.000 2.330 199 I HA 0.440 4.634 4.170 0.040 0.000 0.289 199 I C -0.353 175.885 176.117 0.201 0.000 1.001 199 I CA -0.476 61.016 61.300 0.319 0.000 1.193 199 I CB 1.385 39.631 38.000 0.411 0.000 1.345 199 I HN 0.576 nan 8.210 nan 0.000 0.461 200 K N 4.578 125.063 120.400 0.141 0.000 2.397 200 K HA 0.607 4.951 4.320 0.040 0.000 0.253 200 K C -1.176 175.470 176.600 0.077 0.000 0.932 200 K CA -0.417 55.925 56.287 0.092 0.000 0.795 200 K CB 1.980 34.526 32.500 0.077 0.000 1.159 200 K HN 0.490 nan 8.250 nan 0.000 0.424 201 S N 3.827 119.561 115.700 0.057 0.000 2.571 201 S HA 0.453 4.947 4.470 0.040 0.000 0.284 201 S C -2.005 172.615 174.600 0.033 0.000 1.128 201 S CA -1.545 56.686 58.200 0.053 0.000 0.970 201 S CB 1.403 64.639 63.200 0.060 0.000 1.039 201 S HN 0.659 nan 8.310 nan 0.000 0.485 202 P HA 0.099 nan 4.420 nan 0.000 0.221 202 P C -0.220 177.089 177.300 0.016 0.000 1.155 202 P CA 0.529 63.642 63.100 0.023 0.000 0.812 202 P CB -0.207 31.509 31.700 0.027 0.000 0.801 203 D N -0.421 119.998 120.400 0.030 0.000 2.387 203 D HA 0.098 4.762 4.640 0.040 0.000 0.251 203 D C 1.113 177.381 176.300 -0.054 0.000 1.141 203 D CA -0.658 53.352 54.000 0.016 0.000 0.987 203 D CB 0.196 41.053 40.800 0.095 0.000 1.116 203 D HN -0.179 nan 8.370 nan 0.000 0.491 204 S N -0.580 115.030 115.700 -0.150 0.000 2.374 204 S HA -0.175 4.319 4.470 0.040 0.000 0.227 204 S C 0.560 174.931 174.600 -0.383 0.000 1.037 204 S CA 1.049 59.057 58.200 -0.320 0.000 1.024 204 S CB -0.616 62.273 63.200 -0.519 0.000 0.861 204 S HN 0.537 nan 8.310 nan 0.000 0.456 205 H N 1.607 120.570 119.070 -0.179 0.000 2.638 205 H HA 0.413 4.993 4.556 0.041 0.000 0.303 205 H C -2.684 172.600 175.328 -0.074 0.000 1.034 205 H CA -2.701 53.230 56.048 -0.195 0.000 1.225 205 H CB 0.507 30.013 29.762 -0.426 0.000 1.394 205 H HN 0.249 nan 8.280 nan 0.000 0.477 206 P HA 0.403 nan 4.420 nan 0.000 0.274 206 P C -0.666 176.762 177.300 0.212 0.000 1.237 206 P CA -0.357 62.828 63.100 0.143 0.000 0.793 206 P CB 1.585 33.346 31.700 0.102 0.000 0.977 207 A N 1.255 124.179 122.820 0.173 0.000 2.599 207 A HA 0.408 4.752 4.320 0.040 0.000 0.294 207 A C -0.514 177.128 177.584 0.096 0.000 1.055 207 A CA -0.411 51.717 52.037 0.150 0.000 0.683 207 A CB 0.473 19.473 19.000 -0.001 0.000 1.278 207 A HN 0.389 nan 8.150 nan 0.000 0.412 208 D N -0.405 120.044 120.400 0.081 0.000 2.454 208 D HA 0.451 5.115 4.640 0.040 0.000 0.219 208 D C 0.729 177.107 176.300 0.130 0.000 1.081 208 D CA 1.486 55.553 54.000 0.113 0.000 0.867 208 D CB 0.957 41.796 40.800 0.065 0.000 1.054 208 D HN 1.341 nan 8.370 nan 0.000 0.500 209 G N -0.178 108.684 108.800 0.104 0.000 2.369 209 G HA2 0.179 4.163 3.960 0.040 0.000 0.307 209 G HA3 0.179 4.163 3.960 0.040 0.000 0.307 209 G C -1.728 173.197 174.900 0.041 0.000 1.327 209 G CA -0.992 44.169 45.100 0.101 0.000 0.963 209 G HN 0.019 nan 8.290 nan 0.000 0.590 210 I N 0.181 120.753 120.570 0.004 0.000 2.785 210 I HA 0.778 4.972 4.170 0.040 0.000 0.302 210 I C 0.258 176.349 176.117 -0.044 0.000 1.069 210 I CA -0.990 60.280 61.300 -0.050 0.000 1.045 210 I CB 2.273 40.222 38.000 -0.084 0.000 1.236 210 I HN 1.165 nan 8.210 nan 0.000 0.429 211 A N 3.918 126.706 122.820 -0.054 0.000 2.520 211 A HA 0.678 5.022 4.320 0.040 0.000 0.298 211 A C -1.552 176.049 177.584 0.029 0.000 1.051 211 A CA -0.396 51.656 52.037 0.026 0.000 0.690 211 A CB 1.386 20.404 19.000 0.030 0.000 1.281 211 A HN 0.557 nan 8.150 nan 0.000 0.402 212 F N 3.226 123.171 119.950 -0.008 0.000 2.394 212 F HA 0.765 5.318 4.527 0.044 0.000 0.340 212 F C -0.742 175.118 175.800 0.100 0.000 1.105 212 F CA -1.139 56.820 58.000 -0.067 0.000 1.124 212 F CB 0.699 39.762 39.000 0.105 0.000 1.145 212 F HN 0.601 nan 8.300 nan 0.000 0.505 213 F N 5.078 124.451 119.950 -0.961 0.000 2.643 213 F HA 0.808 5.359 4.527 0.040 0.000 0.314 213 F C -1.987 173.369 175.800 -0.740 0.000 1.096 213 F CA -1.777 55.824 58.000 -0.664 0.000 0.953 213 F CB 1.147 39.919 39.000 -0.381 0.000 1.345 213 F HN 0.281 nan 8.300 nan 0.000 0.468 214 I N 2.537 122.926 120.570 -0.302 0.000 2.466 214 I HA 0.634 4.828 4.170 0.040 0.000 0.289 214 I C -0.711 175.417 176.117 0.018 0.000 1.026 214 I CA -0.543 60.599 61.300 -0.263 0.000 1.078 214 I CB 2.118 40.005 38.000 -0.188 0.000 1.249 214 I HN 0.909 nan 8.210 nan 0.000 0.429 215 S N 4.038 119.758 115.700 0.033 0.000 2.685 215 S HA 0.509 5.003 4.470 0.040 0.000 0.282 215 S C -0.912 173.727 174.600 0.065 0.000 1.159 215 S CA -1.143 57.120 58.200 0.105 0.000 0.833 215 S CB 1.531 64.856 63.200 0.209 0.000 1.151 215 S HN 0.650 nan 8.310 nan 0.000 0.485 216 N N 0.318 119.057 118.700 0.064 0.000 2.416 216 N HA 0.094 4.858 4.740 0.040 0.000 0.246 216 N C 1.088 176.620 175.510 0.036 0.000 1.260 216 N CA -0.388 52.696 53.050 0.057 0.000 0.897 216 N CB 0.339 38.854 38.487 0.047 0.000 1.110 216 N HN 0.687 nan 8.380 nan 0.000 0.439 217 I N -0.158 120.428 120.570 0.027 0.000 2.248 217 I HA -0.298 3.896 4.170 0.040 0.000 0.248 217 I C 1.148 177.242 176.117 -0.038 0.000 1.107 217 I CA 1.608 62.903 61.300 -0.009 0.000 1.373 217 I CB -0.379 37.609 38.000 -0.020 0.000 1.055 217 I HN 0.627 nan 8.210 nan 0.000 0.418 218 D N -0.115 120.268 120.400 -0.029 0.000 2.395 218 D HA 0.019 4.683 4.640 0.040 0.000 0.226 218 D C 0.611 176.894 176.300 -0.029 0.000 1.146 218 D CA -0.070 53.906 54.000 -0.041 0.000 0.830 218 D CB -0.101 40.674 40.800 -0.042 0.000 0.958 218 D HN 0.005 nan 8.370 nan 0.000 0.501 219 S N 0.474 116.167 115.700 -0.011 0.000 2.549 219 S HA 0.334 4.828 4.470 0.040 0.000 0.283 219 S C 0.142 174.723 174.600 -0.033 0.000 1.320 219 S CA -0.311 57.880 58.200 -0.016 0.000 1.058 219 S CB 0.310 63.525 63.200 0.024 0.000 0.882 219 S HN 0.443 nan 8.310 nan 0.000 0.498 220 S N 4.275 119.936 115.700 -0.065 0.000 2.627 220 S HA 0.575 5.069 4.470 0.040 0.000 0.283 220 S C -0.414 174.117 174.600 -0.115 0.000 1.127 220 S CA -1.060 57.096 58.200 -0.074 0.000 0.863 220 S CB 0.548 63.714 63.200 -0.058 0.000 1.121 220 S HN 0.694 nan 8.310 nan 0.000 0.479 221 I N 2.257 122.756 120.570 -0.118 0.000 2.742 221 I HA 0.138 4.332 4.170 0.040 0.000 0.287 221 I C -2.140 173.909 176.117 -0.114 0.000 1.186 221 I CA -1.131 60.083 61.300 -0.144 0.000 1.417 221 I CB -0.235 37.694 38.000 -0.119 0.000 1.377 221 I HN 0.452 nan 8.210 nan 0.000 0.556 222 P HA 0.032 nan 4.420 nan 0.000 0.271 222 P C -0.373 176.889 177.300 -0.063 0.000 1.218 222 P CA -0.383 62.667 63.100 -0.083 0.000 0.780 222 P CB 0.665 32.317 31.700 -0.080 0.000 0.901 223 S N 2.186 117.859 115.700 -0.045 0.000 2.549 223 S HA 0.348 4.842 4.470 0.040 0.000 0.286 223 S C 1.257 175.838 174.600 -0.032 0.000 1.314 223 S CA 0.434 58.611 58.200 -0.038 0.000 1.062 223 S CB -0.883 62.299 63.200 -0.030 0.000 0.865 223 S HN 0.978 nan 8.310 nan 0.000 0.498 224 G N 2.620 111.400 108.800 -0.033 0.000 2.148 224 G HA2 -0.289 3.695 3.960 0.040 0.000 0.254 224 G HA3 -0.289 3.695 3.960 0.040 0.000 0.254 224 G C 0.496 175.380 174.900 -0.027 0.000 0.981 224 G CA 0.492 45.575 45.100 -0.028 0.000 0.670 224 G HN 1.949 nan 8.290 nan 0.000 0.528 225 S N 0.253 115.931 115.700 -0.038 0.000 2.768 225 S HA 0.432 4.926 4.470 0.040 0.000 0.246 225 S C 1.153 175.729 174.600 -0.040 0.000 1.006 225 S CA 0.791 58.969 58.200 -0.037 0.000 1.075 225 S CB -0.277 62.884 63.200 -0.064 0.000 0.786 225 S HN 1.333 nan 8.310 nan 0.000 0.468 226 T N -1.782 112.751 114.554 -0.036 0.000 2.753 226 T HA 0.644 5.018 4.350 0.040 0.000 0.309 226 T C 1.354 176.040 174.700 -0.023 0.000 1.043 226 T CA -0.063 62.015 62.100 -0.037 0.000 0.964 226 T CB -0.227 68.616 68.868 -0.041 0.000 1.206 226 T HN 1.170 nan 8.240 nan 0.000 0.528 227 G N 1.732 110.516 108.800 -0.027 0.000 2.614 227 G HA2 -0.415 3.569 3.960 0.040 0.000 0.303 227 G HA3 -0.415 3.569 3.960 0.040 0.000 0.303 227 G C 0.849 175.760 174.900 0.018 0.000 1.270 227 G CA 1.204 46.291 45.100 -0.021 0.000 0.988 227 G HN 1.261 nan 8.290 nan 0.000 0.551 228 R N 0.342 120.867 120.500 0.042 0.000 2.211 228 R HA 0.075 4.439 4.340 0.040 0.000 0.240 228 R C 2.390 178.747 176.300 0.095 0.000 1.144 228 R CA 2.161 58.313 56.100 0.087 0.000 0.992 228 R CB -0.504 29.853 30.300 0.094 0.000 0.869 228 R HN 0.488 nan 8.270 nan 0.000 0.462 229 L N 0.936 122.207 121.223 0.079 0.000 2.591 229 L HA 0.184 4.548 4.340 0.040 0.000 0.228 229 L C 0.570 177.500 176.870 0.099 0.000 1.133 229 L CA 0.025 54.942 54.840 0.129 0.000 0.880 229 L CB -0.293 41.826 42.059 0.099 0.000 1.033 229 L HN 0.208 nan 8.230 nan 0.000 0.450 230 L N 0.658 121.902 121.223 0.035 0.000 3.976 230 L HA -0.301 4.063 4.340 0.040 0.000 0.418 230 L C 1.222 178.006 176.870 -0.143 0.000 1.177 230 L CA 0.397 55.219 54.840 -0.030 0.000 0.968 230 L CB -2.409 39.656 42.059 0.009 0.000 1.933 230 L HN 0.557 nan 8.230 nan 0.000 0.976 231 G N -1.132 107.580 108.800 -0.147 0.000 2.187 231 G HA2 -0.335 3.649 3.960 0.040 0.000 0.261 231 G HA3 -0.335 3.649 3.960 0.040 0.000 0.261 231 G C 0.694 175.355 174.900 -0.398 0.000 1.000 231 G CA 0.723 45.688 45.100 -0.226 0.000 0.718 231 G HN 0.482 nan 8.290 nan 0.000 0.519 232 L N -2.442 118.486 121.223 -0.492 0.000 2.547 232 L HA 0.460 4.824 4.340 0.040 0.000 0.218 232 L C 0.622 176.941 176.870 -0.919 0.000 1.048 232 L CA 0.074 54.377 54.840 -0.895 0.000 0.859 232 L CB 0.212 41.479 42.059 -1.320 0.000 1.128 232 L HN 0.120 nan 8.230 nan 0.000 0.483 233 F N 0.261 120.132 119.950 -0.132 0.000 2.522 233 F HA 0.397 4.931 4.527 0.013 0.000 0.324 233 F C -1.546 174.212 175.800 -0.071 0.000 1.077 233 F CA -2.233 55.714 58.000 -0.089 0.000 0.944 233 F CB 0.490 39.451 39.000 -0.064 0.000 1.175 233 F HN -0.282 nan 8.300 nan 0.000 0.468 234 P HA -0.009 nan 4.420 nan 0.000 0.227 234 P C -0.667 176.664 177.300 0.053 0.000 1.161 234 P CA 1.092 64.222 63.100 0.051 0.000 0.788 234 P CB 0.305 32.026 31.700 0.035 0.000 0.822 235 D N -2.001 118.443 120.400 0.074 0.000 2.759 235 D HA 0.438 5.102 4.640 0.040 0.000 0.321 235 D C -0.406 175.903 176.300 0.016 0.000 1.267 235 D CA -0.922 53.099 54.000 0.035 0.000 0.933 235 D CB -0.038 40.771 40.800 0.015 0.000 1.431 235 D HN -0.165 nan 8.370 nan 0.000 0.504 236 A N -0.447 122.364 122.820 -0.014 0.000 2.507 236 A HA 0.266 4.610 4.320 0.040 0.000 0.270 236 A C 0.086 177.623 177.584 -0.079 0.000 1.318 236 A CA -0.452 51.554 52.037 -0.051 0.000 0.924 236 A CB -1.367 17.616 19.000 -0.028 0.000 1.061 236 A HN 0.457 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.764 4.740 0.040 0.000 0.220 237 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667