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 1tei_1_C 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.552 121.943 120.400 -0.014 0.000 2.400 2 D HA 0.336 4.992 4.640 0.026 0.000 0.238 2 D C 0.187 176.490 176.300 0.005 0.000 1.157 2 D CA 0.974 54.962 54.000 -0.020 0.000 0.889 2 D CB 0.681 41.437 40.800 -0.074 0.000 1.199 2 D HN 0.389 nan 8.370 nan 0.000 0.436 3 T N 2.389 116.957 114.554 0.023 0.000 2.743 3 T HA 0.393 4.759 4.350 0.026 0.000 0.292 3 T C 0.096 174.822 174.700 0.042 0.000 0.972 3 T CA -0.570 61.563 62.100 0.054 0.000 0.967 3 T CB 0.459 69.373 68.868 0.076 0.000 0.926 3 T HN 0.111 nan 8.240 nan 0.000 0.459 4 I N 3.776 124.377 120.570 0.051 0.000 2.509 4 I HA 0.503 4.688 4.170 0.026 0.000 0.293 4 I C -0.424 175.761 176.117 0.114 0.000 1.020 4 I CA -0.947 60.368 61.300 0.025 0.000 1.088 4 I CB 1.991 39.881 38.000 -0.184 0.000 1.267 4 I HN 0.285 nan 8.210 nan 0.000 0.430 5 V N 5.086 125.064 119.914 0.107 0.000 2.483 5 V HA 0.844 4.979 4.120 0.026 0.000 0.297 5 V C -0.069 176.109 176.094 0.139 0.000 1.027 5 V CA -0.361 62.021 62.300 0.136 0.000 0.855 5 V CB 1.715 33.609 31.823 0.118 0.000 0.995 5 V HN 0.940 nan 8.190 nan 0.000 0.424 6 A N 4.375 127.304 122.820 0.182 0.000 2.566 6 A HA 0.942 5.278 4.320 0.026 0.000 0.292 6 A C -1.538 176.181 177.584 0.224 0.000 1.112 6 A CA -0.619 51.533 52.037 0.192 0.000 0.707 6 A CB 2.324 21.420 19.000 0.161 0.000 1.302 6 A HN 0.606 nan 8.150 nan 0.000 0.409 7 V N 2.084 122.157 119.914 0.266 0.000 2.376 7 V HA 0.398 4.534 4.120 0.026 0.000 0.287 7 V C -0.333 175.863 176.094 0.170 0.000 1.015 7 V CA -0.369 62.070 62.300 0.232 0.000 0.834 7 V CB 1.196 33.202 31.823 0.305 0.000 1.001 7 V HN 0.989 nan 8.190 nan 0.000 0.428 8 E N 5.266 125.521 120.200 0.091 0.000 2.204 8 E HA 0.661 5.027 4.350 0.026 0.000 0.276 8 E C -1.308 175.236 176.600 -0.094 0.000 0.974 8 E CA -0.969 55.447 56.400 0.027 0.000 0.815 8 E CB 1.998 31.727 29.700 0.049 0.000 1.119 8 E HN 0.350 nan 8.360 nan 0.000 0.393 9 L N 3.055 124.186 121.223 -0.154 0.000 2.504 9 L HA 0.212 4.568 4.340 0.026 0.000 0.249 9 L C -0.595 176.265 176.870 -0.017 0.000 1.120 9 L CA -0.315 54.312 54.840 -0.354 0.000 0.997 9 L CB 0.545 42.253 42.059 -0.584 0.000 1.349 9 L HN 0.619 nan 8.230 nan 0.000 0.439 10 D N 0.533 120.893 120.400 -0.066 0.000 2.338 10 D HA 0.066 4.722 4.640 0.026 0.000 0.255 10 D C 1.305 177.684 176.300 0.132 0.000 1.237 10 D CA 0.204 54.162 54.000 -0.070 0.000 0.883 10 D CB 1.233 41.752 40.800 -0.468 0.000 1.087 10 D HN 0.565 nan 8.370 nan 0.000 0.485 11 T N 1.228 115.928 114.554 0.244 0.000 3.054 11 T HA -0.014 4.352 4.350 0.026 0.000 0.259 11 T C 0.672 175.515 174.700 0.238 0.000 1.092 11 T CA 0.203 62.443 62.100 0.233 0.000 1.121 11 T CB -0.053 68.944 68.868 0.215 0.000 0.912 11 T HN 0.342 nan 8.240 nan 0.000 0.489 12 Y N 3.674 124.052 120.300 0.130 0.000 2.328 12 Y HA 0.497 5.063 4.550 0.025 0.000 0.336 12 Y C -2.863 173.123 175.900 0.144 0.000 0.960 12 Y CA -3.043 55.135 58.100 0.130 0.000 1.134 12 Y CB 2.048 40.590 38.460 0.138 0.000 1.166 12 Y HN -0.054 nan 8.280 nan 0.000 0.464 13 P HA 0.212 nan 4.420 nan 0.000 0.287 13 P C -1.504 175.635 177.300 -0.268 0.000 1.294 13 P CA -0.258 62.708 63.100 -0.225 0.000 0.776 13 P CB 0.773 32.326 31.700 -0.246 0.000 0.889 14 N N 1.401 120.087 118.700 -0.025 0.000 2.936 14 N HA 0.096 4.852 4.740 0.026 0.000 0.243 14 N C 1.449 176.943 175.510 -0.027 0.000 1.149 14 N CA -0.318 52.755 53.050 0.039 0.000 0.914 14 N CB 0.510 39.074 38.487 0.128 0.000 1.179 14 N HN 0.351 nan 8.380 nan 0.000 0.502 15 T N -1.964 112.544 114.554 -0.076 0.000 2.759 15 T HA -0.253 4.113 4.350 0.026 0.000 0.269 15 T C 1.470 176.136 174.700 -0.057 0.000 1.042 15 T CA 1.466 63.511 62.100 -0.091 0.000 1.140 15 T CB -0.259 68.547 68.868 -0.104 0.000 0.864 15 T HN 0.413 nan 8.240 nan 0.000 0.455 16 D N 2.784 123.166 120.400 -0.031 0.000 2.271 16 D HA -0.151 4.504 4.640 0.026 0.000 0.207 16 D C 1.716 178.001 176.300 -0.025 0.000 0.983 16 D CA 1.171 55.158 54.000 -0.022 0.000 0.878 16 D CB -0.756 40.040 40.800 -0.006 0.000 0.920 16 D HN 0.808 nan 8.370 nan 0.000 0.479 17 I N -5.656 114.899 120.570 -0.026 0.000 3.927 17 I HA 0.606 4.791 4.170 0.026 0.000 0.332 17 I C 1.204 177.289 176.117 -0.053 0.000 1.485 17 I CA -0.042 61.238 61.300 -0.034 0.000 1.131 17 I CB 0.644 38.631 38.000 -0.023 0.000 1.092 17 I HN 0.054 nan 8.210 nan 0.000 0.410 18 G N 0.639 109.401 108.800 -0.065 0.000 2.195 18 G HA2 -0.227 3.748 3.960 0.026 0.000 0.224 18 G HA3 -0.227 3.748 3.960 0.026 0.000 0.224 18 G C -0.237 174.589 174.900 -0.124 0.000 0.990 18 G CA -0.038 45.010 45.100 -0.086 0.000 0.639 18 G HN 0.448 nan 8.290 nan 0.000 0.514 19 D N 1.986 122.312 120.400 -0.123 0.000 2.399 19 D HA 0.474 5.130 4.640 0.026 0.000 0.241 19 D C -1.730 174.354 176.300 -0.360 0.000 1.133 19 D CA -0.702 53.168 54.000 -0.217 0.000 0.890 19 D CB 0.972 41.723 40.800 -0.083 0.000 1.201 19 D HN 0.154 nan 8.370 nan 0.000 0.432 20 P HA 0.096 nan 4.420 nan 0.000 0.274 20 P C 0.112 176.962 177.300 -0.751 0.000 1.246 20 P CA -0.315 62.349 63.100 -0.727 0.000 0.795 20 P CB 0.517 31.604 31.700 -1.022 0.000 1.006 21 S N -0.752 114.519 115.700 -0.716 0.000 2.805 21 S HA 0.043 4.529 4.470 0.026 0.000 0.230 21 S C -0.003 174.402 174.600 -0.325 0.000 0.968 21 S CA 0.318 58.264 58.200 -0.423 0.000 0.976 21 S CB -1.465 61.616 63.200 -0.198 0.000 0.787 21 S HN 0.475 nan 8.310 nan 0.000 0.533 22 Y N -3.926 116.365 120.300 -0.015 0.000 2.689 22 Y HA 0.728 5.294 4.550 0.026 0.000 0.333 22 Y C -3.636 172.390 175.900 0.209 0.000 1.208 22 Y CA -3.776 54.355 58.100 0.051 0.000 1.055 22 Y CB -0.290 38.199 38.460 0.048 0.000 1.304 22 Y HN -0.251 nan 8.280 nan 0.000 0.455 23 P HA 0.186 nan 4.420 nan 0.000 0.268 23 P C -0.777 176.931 177.300 0.681 0.000 1.205 23 P CA 0.876 64.218 63.100 0.403 0.000 0.771 23 P CB 0.257 32.014 31.700 0.094 0.000 0.858 24 H N 1.290 120.684 119.070 0.540 0.000 2.948 24 H HA 0.587 5.158 4.556 0.025 0.000 0.315 24 H C -0.929 174.617 175.328 0.363 0.000 1.360 24 H CA -1.102 55.252 56.048 0.510 0.000 1.125 24 H CB 0.592 30.585 29.762 0.386 0.000 1.844 24 H HN 0.283 nan 8.280 nan 0.000 0.529 25 I N -0.996 119.690 120.570 0.193 0.000 2.569 25 I HA 0.886 5.072 4.170 0.026 0.000 0.296 25 I C -0.283 175.897 176.117 0.105 0.000 1.028 25 I CA -0.883 60.394 61.300 -0.040 0.000 1.082 25 I CB 2.294 40.172 38.000 -0.203 0.000 1.264 25 I HN 0.809 nan 8.210 nan 0.000 0.429 26 G N 4.993 113.837 108.800 0.072 0.000 2.690 26 G HA2 0.679 4.655 3.960 0.026 0.000 0.291 26 G HA3 0.679 4.655 3.960 0.026 0.000 0.291 26 G C -1.504 173.441 174.900 0.075 0.000 1.403 26 G CA -0.833 44.332 45.100 0.107 0.000 0.864 26 G HN 0.634 nan 8.290 nan 0.000 0.480 27 I N 1.722 122.316 120.570 0.040 0.000 2.328 27 I HA 0.243 4.429 4.170 0.026 0.000 0.287 27 I C -1.013 175.090 176.117 -0.022 0.000 1.012 27 I CA -0.716 60.608 61.300 0.039 0.000 1.195 27 I CB 1.565 39.588 38.000 0.038 0.000 1.350 27 I HN 0.217 nan 8.210 nan 0.000 0.464 28 D N 8.035 128.471 120.400 0.059 0.000 2.280 28 D HA 0.397 5.053 4.640 0.026 0.000 0.236 28 D C -0.236 176.126 176.300 0.105 0.000 1.082 28 D CA -0.213 53.819 54.000 0.053 0.000 0.834 28 D CB 2.294 43.186 40.800 0.153 0.000 1.100 28 D HN 0.170 nan 8.370 nan 0.000 0.486 29 I N 2.361 122.958 120.570 0.045 0.000 2.405 29 I HA 0.123 4.308 4.170 0.026 0.000 0.280 29 I C 0.900 177.079 176.117 0.103 0.000 1.027 29 I CA -0.487 60.873 61.300 0.099 0.000 1.161 29 I CB 0.692 38.752 38.000 0.100 0.000 1.300 29 I HN 0.436 nan 8.210 nan 0.000 0.463 30 K N 1.797 122.313 120.400 0.193 0.000 3.349 30 K HA -0.203 4.133 4.320 0.026 0.000 0.310 30 K C 0.260 176.958 176.600 0.165 0.000 1.267 30 K CA 1.099 57.520 56.287 0.224 0.000 0.920 30 K CB -0.862 31.714 32.500 0.128 0.000 1.240 30 K HN 0.673 nan 8.250 nan 0.000 0.453 31 S N -0.839 114.817 115.700 -0.074 0.000 2.537 31 S HA 0.319 4.805 4.470 0.026 0.000 0.271 31 S C 0.203 174.146 174.600 -1.095 0.000 1.148 31 S CA -0.330 57.532 58.200 -0.564 0.000 0.868 31 S CB 2.321 65.361 63.200 -0.266 0.000 1.115 31 S HN 0.076 nan 8.310 nan 0.000 0.461 32 V N 3.696 122.734 119.914 -1.460 0.000 2.970 32 V HA 0.207 4.343 4.120 0.026 0.000 0.260 32 V C 0.950 176.818 176.094 -0.377 0.000 1.100 32 V CA 1.224 62.951 62.300 -0.955 0.000 1.122 32 V CB -0.607 30.876 31.823 -0.567 0.000 0.721 32 V HN 0.732 nan 8.190 nan 0.000 0.483 33 R N 1.640 121.950 120.500 -0.317 0.000 2.429 33 R HA 0.250 4.605 4.340 0.026 0.000 0.302 33 R C 0.442 176.651 176.300 -0.150 0.000 1.268 33 R CA -0.055 55.941 56.100 -0.173 0.000 1.090 33 R CB 0.283 30.496 30.300 -0.145 0.000 1.102 33 R HN 0.362 nan 8.270 nan 0.000 0.522 34 S N 2.967 118.607 115.700 -0.100 0.000 2.642 34 S HA -0.056 4.430 4.470 0.026 0.000 0.308 34 S C 1.205 175.721 174.600 -0.139 0.000 1.255 34 S CA 0.023 58.172 58.200 -0.086 0.000 1.057 34 S CB 0.548 63.750 63.200 0.003 0.000 0.785 34 S HN 0.449 nan 8.310 nan 0.000 0.500 35 K N 1.399 121.649 120.400 -0.249 0.000 2.365 35 K HA 0.094 4.430 4.320 0.026 0.000 0.199 35 K C 0.444 176.855 176.600 -0.315 0.000 1.045 35 K CA 0.780 56.842 56.287 -0.375 0.000 0.962 35 K CB -0.069 31.932 32.500 -0.832 0.000 0.759 35 K HN 0.510 nan 8.250 nan 0.000 0.469 36 K N 0.106 120.378 120.400 -0.213 0.000 2.569 36 K HA 0.147 4.483 4.320 0.026 0.000 0.259 36 K C -1.325 175.287 176.600 0.020 0.000 0.932 36 K CA -0.291 55.964 56.287 -0.055 0.000 0.833 36 K CB 1.492 33.995 32.500 0.005 0.000 1.340 36 K HN 0.027 nan 8.250 nan 0.000 0.429 37 T N -0.249 114.349 114.554 0.072 0.000 2.838 37 T HA 0.945 5.311 4.350 0.026 0.000 0.292 37 T C -1.212 173.589 174.700 0.167 0.000 1.113 37 T CA -0.653 61.533 62.100 0.144 0.000 1.008 37 T CB 1.767 70.733 68.868 0.163 0.000 1.259 37 T HN 0.770 nan 8.240 nan 0.000 0.520 38 A N 0.924 123.884 122.820 0.233 0.000 2.547 38 A HA 0.709 5.044 4.320 0.026 0.000 0.297 38 A C -0.531 177.234 177.584 0.301 0.000 1.056 38 A CA -0.987 51.178 52.037 0.212 0.000 0.688 38 A CB 1.474 20.561 19.000 0.146 0.000 1.282 38 A HN 1.088 nan 8.150 nan 0.000 0.400 39 K N 0.896 121.408 120.400 0.187 0.000 2.489 39 K HA 0.175 4.510 4.320 0.026 0.000 0.278 39 K C -1.049 175.705 176.600 0.257 0.000 1.000 39 K CA 0.339 56.660 56.287 0.056 0.000 1.012 39 K CB 0.389 32.648 32.500 -0.402 0.000 0.903 39 K HN 0.664 nan 8.250 nan 0.000 0.485 40 W N 5.619 126.985 121.300 0.111 0.000 2.647 40 W HA 0.293 4.969 4.660 0.027 0.000 0.328 40 W C -1.142 175.457 176.519 0.133 0.000 1.018 40 W CA -1.058 56.367 57.345 0.132 0.000 1.245 40 W CB 0.774 30.330 29.460 0.161 0.000 1.356 40 W HN 0.511 nan 8.180 nan 0.000 0.443 41 N N 7.197 125.907 118.700 0.016 0.000 3.050 41 N HA 0.008 4.763 4.740 0.026 0.000 0.289 41 N C 0.395 175.654 175.510 -0.418 0.000 1.209 41 N CA -0.014 52.932 53.050 -0.173 0.000 1.154 41 N CB 0.311 38.776 38.487 -0.037 0.000 1.444 41 N HN 0.408 nan 8.380 nan 0.000 0.529 42 M N 1.372 120.425 119.600 -0.913 0.000 2.251 42 M HA -0.056 4.440 4.480 0.026 0.000 0.343 42 M C -0.285 175.726 176.300 -0.481 0.000 1.245 42 M CA 0.836 55.565 55.300 -0.951 0.000 1.061 42 M CB 0.222 32.108 32.600 -1.189 0.000 1.723 42 M HN 0.284 nan 8.290 nan 0.000 0.449 43 Q N 3.827 123.313 119.800 -0.524 0.000 2.413 43 Q HA 0.228 4.584 4.340 0.026 0.000 0.258 43 Q C -0.607 175.241 176.000 -0.253 0.000 1.037 43 Q CA -0.550 54.932 55.803 -0.534 0.000 0.764 43 Q CB 0.822 29.001 28.738 -0.932 0.000 1.217 43 Q HN 0.593 nan 8.270 nan 0.000 0.490 44 N N 1.284 119.897 118.700 -0.144 0.000 2.359 44 N HA -0.044 4.712 4.740 0.026 0.000 0.261 44 N C 0.894 176.388 175.510 -0.027 0.000 1.267 44 N CA 2.011 55.034 53.050 -0.045 0.000 0.864 44 N CB 0.568 39.023 38.487 -0.053 0.000 1.063 44 N HN 0.869 nan 8.380 nan 0.000 0.474 45 G N 2.454 111.275 108.800 0.035 0.000 2.199 45 G HA2 -0.249 3.727 3.960 0.026 0.000 0.254 45 G HA3 -0.249 3.727 3.960 0.026 0.000 0.254 45 G C -0.099 174.831 174.900 0.051 0.000 0.982 45 G CA 0.319 45.442 45.100 0.039 0.000 0.632 45 G HN 0.632 nan 8.290 nan 0.000 0.529 46 K N 0.146 120.583 120.400 0.062 0.000 2.156 46 K HA 0.632 4.968 4.320 0.026 0.000 0.254 46 K C 0.043 176.777 176.600 0.224 0.000 0.950 46 K CA -0.889 55.458 56.287 0.100 0.000 0.849 46 K CB 2.760 35.258 32.500 -0.004 0.000 1.100 46 K HN 0.002 nan 8.250 nan 0.000 0.434 47 V N 2.242 122.235 119.914 0.132 0.000 2.455 47 V HA 0.251 4.387 4.120 0.026 0.000 0.273 47 V C 0.666 176.680 176.094 -0.134 0.000 1.045 47 V CA -0.107 62.186 62.300 -0.012 0.000 0.976 47 V CB 0.852 32.669 31.823 -0.009 0.000 0.993 47 V HN 0.947 nan 8.190 nan 0.000 0.475 48 G N 3.426 111.789 108.800 -0.729 0.000 2.644 48 G HA2 0.723 4.699 3.960 0.026 0.000 0.307 48 G HA3 0.723 4.699 3.960 0.026 0.000 0.307 48 G C -0.789 173.507 174.900 -1.007 0.000 1.250 48 G CA -0.515 43.907 45.100 -1.130 0.000 0.996 48 G HN 0.567 nan 8.290 nan 0.000 0.489 49 T N -0.178 114.033 114.554 -0.570 0.000 2.886 49 T HA 0.677 5.042 4.350 0.026 0.000 0.292 49 T C -0.310 174.297 174.700 -0.155 0.000 1.012 49 T CA -0.139 61.799 62.100 -0.271 0.000 0.982 49 T CB 1.681 70.451 68.868 -0.162 0.000 1.018 49 T HN 0.954 nan 8.240 nan 0.000 0.451 50 A N 2.345 125.000 122.820 -0.275 0.000 2.350 50 A HA 0.778 5.113 4.320 0.026 0.000 0.324 50 A C -1.152 176.273 177.584 -0.265 0.000 1.118 50 A CA -0.573 51.214 52.037 -0.417 0.000 0.783 50 A CB 0.829 19.222 19.000 -1.012 0.000 1.236 50 A HN 0.936 nan 8.150 nan 0.000 0.457 51 H N 1.033 119.965 119.070 -0.230 0.000 2.924 51 H HA 0.632 5.204 4.556 0.027 0.000 0.333 51 H C -1.672 173.600 175.328 -0.094 0.000 0.979 51 H CA -0.354 55.613 56.048 -0.135 0.000 1.326 51 H CB 0.770 30.473 29.762 -0.098 0.000 1.600 51 H HN 0.483 nan 8.280 nan 0.000 0.520 52 I N 6.649 126.971 120.570 -0.413 0.000 2.441 52 I HA 0.388 4.574 4.170 0.026 0.000 0.295 52 I C -0.383 175.536 176.117 -0.329 0.000 0.994 52 I CA -0.584 60.577 61.300 -0.232 0.000 1.144 52 I CB 1.483 39.421 38.000 -0.102 0.000 1.314 52 I HN 0.568 nan 8.210 nan 0.000 0.445 53 I N 2.910 123.348 120.570 -0.219 0.000 2.865 53 I HA 0.696 4.882 4.170 0.026 0.000 0.302 53 I C -1.788 174.154 176.117 -0.290 0.000 1.140 53 I CA -0.998 60.127 61.300 -0.291 0.000 1.021 53 I CB 2.522 40.408 38.000 -0.191 0.000 1.233 53 I HN 0.620 nan 8.210 nan 0.000 0.427 54 Y N 3.787 123.691 120.300 -0.661 0.000 2.558 54 Y HA 0.567 5.133 4.550 0.027 0.000 0.333 54 Y C -1.950 173.691 175.900 -0.432 0.000 1.125 54 Y CA -0.609 57.139 58.100 -0.586 0.000 1.039 54 Y CB 2.033 39.947 38.460 -0.910 0.000 1.331 54 Y HN 0.949 nan 8.280 nan 0.000 0.456 55 N N 0.448 118.506 118.700 -1.070 0.000 2.371 55 N HA 0.258 5.013 4.740 0.026 0.000 0.280 55 N C -0.540 174.518 175.510 -0.753 0.000 1.084 55 N CA -0.199 52.468 53.050 -0.640 0.000 0.892 55 N CB 1.808 40.088 38.487 -0.346 0.000 1.653 55 N HN 0.498 nan 8.380 nan 0.000 0.480 56 S N 0.462 115.964 115.700 -0.330 0.000 2.500 56 S HA -0.100 4.385 4.470 0.026 0.000 0.239 56 S C 1.247 175.755 174.600 -0.153 0.000 0.989 56 S CA 0.893 58.998 58.200 -0.159 0.000 0.951 56 S CB -0.475 62.735 63.200 0.018 0.000 0.759 56 S HN 0.386 nan 8.310 nan 0.000 0.523 57 V N 2.305 122.114 119.914 -0.175 0.000 2.302 57 V HA -0.077 4.059 4.120 0.026 0.000 0.243 57 V C 2.233 178.242 176.094 -0.141 0.000 1.036 57 V CA 1.923 64.146 62.300 -0.128 0.000 1.020 57 V CB -0.582 31.173 31.823 -0.113 0.000 0.657 57 V HN 0.449 nan 8.190 nan 0.000 0.453 58 D N -0.534 119.750 120.400 -0.193 0.000 2.305 58 D HA 0.020 4.676 4.640 0.026 0.000 0.206 58 D C 0.868 177.062 176.300 -0.177 0.000 0.974 58 D CA 0.207 54.105 54.000 -0.169 0.000 0.871 58 D CB -0.090 40.608 40.800 -0.171 0.000 0.947 58 D HN 0.394 nan 8.370 nan 0.000 0.516 59 K N 0.287 120.524 120.400 -0.271 0.000 3.148 59 K HA -0.226 4.110 4.320 0.026 0.000 0.267 59 K C 0.078 176.645 176.600 -0.054 0.000 0.996 59 K CA 0.302 56.495 56.287 -0.158 0.000 0.737 59 K CB -1.104 31.376 32.500 -0.033 0.000 1.308 59 K HN 0.121 nan 8.250 nan 0.000 0.470 60 R N 1.214 121.614 120.500 -0.166 0.000 2.532 60 R HA 0.390 4.746 4.340 0.026 0.000 0.297 60 R C -1.449 174.915 176.300 0.106 0.000 0.984 60 R CA -0.926 55.167 56.100 -0.013 0.000 0.884 60 R CB 0.999 31.256 30.300 -0.071 0.000 1.182 60 R HN 0.125 nan 8.270 nan 0.000 0.442 61 L N 3.072 124.457 121.223 0.270 0.000 2.272 61 L HA 0.518 4.873 4.340 0.026 0.000 0.289 61 L C -1.234 175.743 176.870 0.178 0.000 1.032 61 L CA 0.360 55.380 54.840 0.299 0.000 0.810 61 L CB 1.725 43.990 42.059 0.343 0.000 1.205 61 L HN 0.581 nan 8.230 nan 0.000 0.422 62 S N 3.379 119.142 115.700 0.104 0.000 2.568 62 S HA 0.980 5.466 4.470 0.026 0.000 0.293 62 S C -0.932 173.702 174.600 0.056 0.000 1.089 62 S CA -0.434 57.811 58.200 0.076 0.000 0.945 62 S CB 1.880 65.104 63.200 0.040 0.000 1.077 62 S HN 0.924 nan 8.310 nan 0.000 0.485 63 A N 1.310 124.161 122.820 0.052 0.000 2.486 63 A HA 0.833 5.169 4.320 0.026 0.000 0.300 63 A C -1.504 176.086 177.584 0.010 0.000 1.048 63 A CA -0.653 51.397 52.037 0.023 0.000 0.696 63 A CB 1.327 20.343 19.000 0.027 0.000 1.278 63 A HN 0.628 nan 8.150 nan 0.000 0.405 64 V N 1.683 121.597 119.914 -0.000 0.000 2.638 64 V HA 0.615 4.751 4.120 0.026 0.000 0.306 64 V C -0.695 175.364 176.094 -0.059 0.000 1.052 64 V CA -0.547 61.749 62.300 -0.007 0.000 0.885 64 V CB 1.722 33.561 31.823 0.026 0.000 0.999 64 V HN 0.766 nan 8.190 nan 0.000 0.424 65 V N 3.640 123.501 119.914 -0.089 0.000 2.656 65 V HA 0.911 5.047 4.120 0.026 0.000 0.307 65 V C -0.185 175.893 176.094 -0.027 0.000 1.051 65 V CA -0.280 61.939 62.300 -0.135 0.000 0.893 65 V CB 2.076 33.675 31.823 -0.373 0.000 0.999 65 V HN 1.091 nan 8.190 nan 0.000 0.426 66 S N 3.270 118.930 115.700 -0.067 0.000 2.588 66 S HA 0.814 5.299 4.470 0.026 0.000 0.269 66 S C -1.715 172.800 174.600 -0.143 0.000 1.157 66 S CA -0.862 57.340 58.200 0.003 0.000 0.824 66 S CB 1.578 64.796 63.200 0.030 0.000 1.126 66 S HN 0.420 nan 8.310 nan 0.000 0.464 67 Y N -0.041 120.312 120.300 0.089 0.000 2.524 67 Y HA 0.622 5.187 4.550 0.026 0.000 0.344 67 Y C -2.605 173.307 175.900 0.019 0.000 1.012 67 Y CA -2.257 55.867 58.100 0.040 0.000 1.068 67 Y CB 1.307 39.803 38.460 0.061 0.000 1.249 67 Y HN 0.458 nan 8.280 nan 0.000 0.468 68 P HA -0.004 nan 4.420 nan 0.000 0.262 68 P C -0.583 176.766 177.300 0.082 0.000 1.182 68 P CA 0.892 64.044 63.100 0.088 0.000 0.761 68 P CB 0.141 31.880 31.700 0.065 0.000 0.795 69 N N -0.634 118.099 118.700 0.057 0.000 2.741 69 N HA -0.195 4.561 4.740 0.026 0.000 0.251 69 N C -0.254 175.289 175.510 0.055 0.000 1.112 69 N CA 0.692 53.768 53.050 0.044 0.000 0.750 69 N CB -1.206 37.299 38.487 0.029 0.000 1.119 69 N HN 0.536 nan 8.380 nan 0.000 0.561 70 A N -0.438 122.433 122.820 0.086 0.000 2.430 70 A HA 0.591 4.927 4.320 0.026 0.000 0.300 70 A C -0.655 176.992 177.584 0.105 0.000 1.124 70 A CA -0.669 51.428 52.037 0.100 0.000 0.766 70 A CB 1.240 20.330 19.000 0.151 0.000 1.328 70 A HN 0.081 nan 8.150 nan 0.000 0.424 71 D N 1.465 121.924 120.400 0.098 0.000 2.399 71 D HA 0.375 5.030 4.640 0.026 0.000 0.241 71 D C 0.511 176.890 176.300 0.132 0.000 1.133 71 D CA 0.703 54.757 54.000 0.091 0.000 0.890 71 D CB 1.141 41.985 40.800 0.073 0.000 1.201 71 D HN 0.573 nan 8.370 nan 0.000 0.432 72 S N -0.271 115.492 115.700 0.105 0.000 2.651 72 S HA 0.729 5.215 4.470 0.026 0.000 0.291 72 S C -0.314 174.357 174.600 0.118 0.000 1.141 72 S CA -1.040 57.230 58.200 0.115 0.000 1.027 72 S CB 1.912 65.149 63.200 0.061 0.000 1.043 72 S HN 0.480 nan 8.310 nan 0.000 0.530 73 A N 1.529 124.429 122.820 0.133 0.000 2.305 73 A HA 0.726 5.061 4.320 0.026 0.000 0.322 73 A C -0.012 177.605 177.584 0.055 0.000 1.187 73 A CA -0.619 51.492 52.037 0.123 0.000 0.825 73 A CB 0.601 19.712 19.000 0.183 0.000 1.164 73 A HN 0.786 nan 8.150 nan 0.000 0.498 74 T N 1.161 115.750 114.554 0.059 0.000 2.876 74 T HA 0.591 4.956 4.350 0.026 0.000 0.289 74 T C -1.234 173.502 174.700 0.060 0.000 1.014 74 T CA -0.391 61.736 62.100 0.046 0.000 0.986 74 T CB 1.514 70.408 68.868 0.043 0.000 1.021 74 T HN 0.944 nan 8.240 nan 0.000 0.458 75 V N 2.036 121.986 119.914 0.060 0.000 2.888 75 V HA 0.867 5.002 4.120 0.026 0.000 0.309 75 V C -1.112 175.040 176.094 0.097 0.000 1.114 75 V CA -0.244 62.106 62.300 0.084 0.000 0.940 75 V CB 2.356 34.231 31.823 0.087 0.000 1.021 75 V HN 0.894 nan 8.190 nan 0.000 0.426 76 S N 4.609 120.383 115.700 0.123 0.000 2.564 76 S HA 0.856 5.341 4.470 0.026 0.000 0.274 76 S C -2.098 172.643 174.600 0.236 0.000 1.124 76 S CA -0.398 57.887 58.200 0.143 0.000 0.869 76 S CB 1.809 65.063 63.200 0.089 0.000 1.105 76 S HN 1.039 nan 8.310 nan 0.000 0.472 77 Y N 1.739 122.081 120.300 0.070 0.000 2.436 77 Y HA 0.337 4.902 4.550 0.024 0.000 0.327 77 Y C -1.532 174.417 175.900 0.080 0.000 1.138 77 Y CA -0.880 57.262 58.100 0.071 0.000 1.042 77 Y CB 1.376 39.884 38.460 0.081 0.000 1.302 77 Y HN 0.625 nan 8.280 nan 0.000 0.439 78 D N 5.200 125.292 120.400 -0.513 0.000 2.339 78 D HA 0.359 5.015 4.640 0.026 0.000 0.256 78 D C -1.042 174.990 176.300 -0.447 0.000 1.214 78 D CA 0.471 54.252 54.000 -0.365 0.000 0.877 78 D CB 1.908 42.533 40.800 -0.292 0.000 1.111 78 D HN 0.322 nan 8.370 nan 0.000 0.478 79 V N 2.768 122.630 119.914 -0.086 0.000 2.752 79 V HA 0.089 4.225 4.120 0.026 0.000 0.302 79 V C -1.509 174.656 176.094 0.118 0.000 1.133 79 V CA -0.846 61.471 62.300 0.028 0.000 0.919 79 V CB 2.441 34.378 31.823 0.190 0.000 1.026 79 V HN 0.321 nan 8.190 nan 0.000 0.429 80 D N 5.428 125.857 120.400 0.048 0.000 2.411 80 D HA 0.292 4.947 4.640 0.026 0.000 0.225 80 D C 1.194 177.480 176.300 -0.025 0.000 1.156 80 D CA -0.070 53.952 54.000 0.035 0.000 0.874 80 D CB 1.171 41.950 40.800 -0.034 0.000 1.034 80 D HN 0.585 nan 8.370 nan 0.000 0.502 81 L N 2.470 123.679 121.223 -0.023 0.000 2.353 81 L HA -0.135 4.221 4.340 0.026 0.000 0.220 81 L C 1.253 177.927 176.870 -0.326 0.000 1.133 81 L CA 0.604 55.369 54.840 -0.124 0.000 0.798 81 L CB -0.088 41.873 42.059 -0.165 0.000 0.922 81 L HN 0.320 nan 8.230 nan 0.000 0.445 82 D N 0.110 120.184 120.400 -0.544 0.000 2.178 82 D HA -0.142 4.513 4.640 0.026 0.000 0.201 82 D C 1.562 177.436 176.300 -0.709 0.000 0.980 82 D CA 1.034 54.316 54.000 -1.197 0.000 0.842 82 D CB -0.213 40.018 40.800 -0.948 0.000 0.948 82 D HN 0.334 nan 8.370 nan 0.000 0.472 83 N N -0.173 118.333 118.700 -0.324 0.000 2.336 83 N HA 0.021 4.776 4.740 0.026 0.000 0.189 83 N C 1.299 176.784 175.510 -0.040 0.000 1.113 83 N CA 0.097 53.061 53.050 -0.143 0.000 0.858 83 N CB 1.257 39.691 38.487 -0.089 0.000 0.970 83 N HN 0.123 nan 8.380 nan 0.000 0.471 84 V N -0.133 119.765 119.914 -0.027 0.000 2.911 84 V HA 0.248 4.384 4.120 0.026 0.000 0.237 84 V C 0.831 176.988 176.094 0.104 0.000 1.156 84 V CA 0.434 62.762 62.300 0.047 0.000 1.180 84 V CB 0.480 32.336 31.823 0.055 0.000 0.932 84 V HN 0.007 nan 8.190 nan 0.000 0.483 85 L N 2.170 123.482 121.223 0.148 0.000 2.344 85 L HA 0.474 4.830 4.340 0.026 0.000 0.272 85 L C -2.284 174.872 176.870 0.476 0.000 1.035 85 L CA -1.816 53.179 54.840 0.259 0.000 0.807 85 L CB 1.536 43.745 42.059 0.251 0.000 1.237 85 L HN 0.088 nan 8.230 nan 0.000 0.442 86 P HA 0.044 nan 4.420 nan 0.000 0.274 86 P C 0.082 177.487 177.300 0.176 0.000 1.256 86 P CA -0.336 62.956 63.100 0.320 0.000 0.795 86 P CB 0.955 32.762 31.700 0.179 0.000 1.038 87 E N -0.120 119.923 120.200 -0.262 0.000 2.118 87 E HA -0.146 4.219 4.350 0.026 0.000 0.195 87 E C -0.273 176.045 176.600 -0.471 0.000 0.992 87 E CA 1.153 57.007 56.400 -0.910 0.000 0.804 87 E CB 0.002 29.232 29.700 -0.783 0.000 0.741 87 E HN 0.406 nan 8.360 nan 0.000 0.458 88 W N 0.259 121.468 121.300 -0.151 0.000 2.529 88 W HA 0.385 5.056 4.660 0.019 0.000 0.321 88 W C -0.403 176.097 176.519 -0.033 0.000 1.047 88 W CA -0.807 56.491 57.345 -0.078 0.000 1.216 88 W CB 1.441 30.820 29.460 -0.136 0.000 1.357 88 W HN -0.193 nan 8.180 nan 0.000 0.489 89 V N 0.223 120.257 119.914 0.201 0.000 3.103 89 V HA 0.694 4.830 4.120 0.026 0.000 0.311 89 V C -0.837 175.305 176.094 0.080 0.000 1.322 89 V CA -1.776 60.589 62.300 0.109 0.000 1.063 89 V CB 2.160 34.012 31.823 0.048 0.000 1.090 89 V HN 0.514 nan 8.190 nan 0.000 0.462 90 R N -0.060 120.439 120.500 -0.002 0.000 2.744 90 R HA 0.819 5.174 4.340 0.026 0.000 0.279 90 R C -1.312 174.876 176.300 -0.187 0.000 0.977 90 R CA -0.522 55.550 56.100 -0.047 0.000 0.906 90 R CB 2.345 32.619 30.300 -0.044 0.000 1.197 90 R HN 1.006 nan 8.270 nan 0.000 0.463 91 V N -0.830 118.945 119.914 -0.231 0.000 2.667 91 V HA 1.026 5.162 4.120 0.026 0.000 0.308 91 V C 0.010 175.892 176.094 -0.353 0.000 1.048 91 V CA -0.390 61.648 62.300 -0.437 0.000 0.928 91 V CB 1.667 33.196 31.823 -0.491 0.000 1.004 91 V HN 0.918 nan 8.190 nan 0.000 0.444 92 G N 2.028 110.292 108.800 -0.893 0.000 2.548 92 G HA2 0.622 4.597 3.960 0.026 0.000 0.301 92 G HA3 0.622 4.597 3.960 0.026 0.000 0.301 92 G C -2.011 172.326 174.900 -0.938 0.000 1.349 92 G CA -0.998 43.656 45.100 -0.743 0.000 0.792 92 G HN 0.867 nan 8.290 nan 0.000 0.481 93 L N 0.565 121.437 121.223 -0.586 0.000 2.365 93 L HA 0.759 5.114 4.340 0.026 0.000 0.273 93 L C 0.019 176.864 176.870 -0.041 0.000 1.000 93 L CA -0.787 53.793 54.840 -0.433 0.000 0.819 93 L CB 2.195 43.776 42.059 -0.797 0.000 1.284 93 L HN 0.564 nan 8.230 nan 0.000 0.418 94 S N 1.532 117.236 115.700 0.006 0.000 2.599 94 S HA 0.969 5.455 4.470 0.026 0.000 0.294 94 S C -1.219 173.323 174.600 -0.096 0.000 1.094 94 S CA -0.215 57.951 58.200 -0.056 0.000 0.931 94 S CB 2.026 65.109 63.200 -0.196 0.000 1.093 94 S HN 0.776 nan 8.310 nan 0.000 0.488 95 A N 1.499 124.265 122.820 -0.091 0.000 2.608 95 A HA 0.846 5.181 4.320 0.026 0.000 0.292 95 A C -0.816 176.739 177.584 -0.047 0.000 1.066 95 A CA -0.298 51.704 52.037 -0.058 0.000 0.676 95 A CB 1.149 20.120 19.000 -0.048 0.000 1.277 95 A HN 1.674 nan 8.150 nan 0.000 0.413 96 S N -0.530 115.159 115.700 -0.019 0.000 2.588 96 S HA 0.924 5.409 4.470 0.026 0.000 0.269 96 S C -0.532 174.071 174.600 0.004 0.000 1.157 96 S CA 0.133 58.323 58.200 -0.016 0.000 0.824 96 S CB 1.469 64.655 63.200 -0.023 0.000 1.126 96 S HN 2.280 nan 8.310 nan 0.000 0.464 97 T N -1.854 112.696 114.554 -0.007 0.000 2.883 97 T HA 0.915 5.281 4.350 0.026 0.000 0.296 97 T C 0.363 175.042 174.700 -0.035 0.000 1.117 97 T CA -0.222 61.876 62.100 -0.005 0.000 1.006 97 T CB 1.244 70.115 68.868 0.006 0.000 1.191 97 T HN 1.394 nan 8.240 nan 0.000 0.508 98 G N -0.017 108.744 108.800 -0.066 0.000 3.324 98 G HA2 0.451 4.427 3.960 0.026 0.000 0.188 98 G HA3 0.451 4.427 3.960 0.026 0.000 0.188 98 G C 0.471 175.277 174.900 -0.156 0.000 1.384 98 G CA 0.013 45.047 45.100 -0.110 0.000 0.841 98 G HN 0.777 nan 8.290 nan 0.000 0.758 99 L N -0.274 120.780 121.223 -0.282 0.000 2.027 99 L HA 0.325 4.680 4.340 0.026 0.000 0.206 99 L C 0.517 177.175 176.870 -0.354 0.000 1.074 99 L CA 0.895 55.498 54.840 -0.395 0.000 0.745 99 L CB -0.782 40.881 42.059 -0.660 0.000 0.898 99 L HN 0.291 nan 8.230 nan 0.000 0.433 100 Y N 1.222 121.433 120.300 -0.149 0.000 2.354 100 Y HA 0.495 5.061 4.550 0.026 0.000 0.322 100 Y C 0.617 176.475 175.900 -0.070 0.000 1.253 100 Y CA -1.268 56.769 58.100 -0.104 0.000 1.272 100 Y CB 0.572 38.942 38.460 -0.151 0.000 1.255 100 Y HN 0.094 nan 8.280 nan 0.000 0.500 101 K N 0.813 121.307 120.400 0.157 0.000 2.263 101 K HA 0.769 5.105 4.320 0.026 0.000 0.249 101 K C -1.322 175.331 176.600 0.089 0.000 1.076 101 K CA -0.913 55.427 56.287 0.089 0.000 0.884 101 K CB 2.886 35.422 32.500 0.059 0.000 1.394 101 K HN 0.851 nan 8.250 nan 0.000 0.476 102 E N -0.859 119.386 120.200 0.075 0.000 2.389 102 E HA 0.145 4.511 4.350 0.026 0.000 0.281 102 E C -1.419 175.228 176.600 0.077 0.000 1.111 102 E CA -0.889 55.560 56.400 0.082 0.000 0.869 102 E CB 0.683 30.446 29.700 0.105 0.000 1.259 102 E HN 0.669 nan 8.360 nan 0.000 0.434 103 T N -0.251 114.355 114.554 0.086 0.000 2.909 103 T HA 0.459 4.824 4.350 0.026 0.000 0.289 103 T C -0.149 174.616 174.700 0.107 0.000 1.005 103 T CA -0.697 61.452 62.100 0.082 0.000 1.084 103 T CB 0.374 69.292 68.868 0.084 0.000 0.975 103 T HN 0.505 nan 8.240 nan 0.000 0.509 104 N N 1.155 119.906 118.700 0.084 0.000 2.813 104 N HA 0.258 5.014 4.740 0.026 0.000 0.282 104 N C -1.020 174.538 175.510 0.079 0.000 1.748 104 N CA -0.540 52.566 53.050 0.093 0.000 0.860 104 N CB 0.935 39.448 38.487 0.042 0.000 1.204 104 N HN 0.599 nan 8.380 nan 0.000 0.490 105 T N 1.283 115.913 114.554 0.126 0.000 2.794 105 T HA 0.277 4.643 4.350 0.026 0.000 0.296 105 T C 0.229 175.034 174.700 0.175 0.000 0.949 105 T CA -0.122 62.045 62.100 0.112 0.000 1.101 105 T CB 0.947 69.888 68.868 0.121 0.000 0.905 105 T HN 0.108 nan 8.240 nan 0.000 0.516 106 I N 4.684 125.317 120.570 0.105 0.000 2.330 106 I HA 0.218 4.404 4.170 0.026 0.000 0.289 106 I C 0.448 176.736 176.117 0.284 0.000 1.001 106 I CA -0.672 60.744 61.300 0.193 0.000 1.193 106 I CB 1.312 39.331 38.000 0.032 0.000 1.345 106 I HN 0.544 nan 8.210 nan 0.000 0.461 107 L N 4.615 126.056 121.223 0.362 0.000 2.416 107 L HA 0.120 4.476 4.340 0.026 0.000 0.216 107 L C 0.789 177.944 176.870 0.474 0.000 1.098 107 L CA 0.602 55.667 54.840 0.375 0.000 0.840 107 L CB -0.278 41.925 42.059 0.240 0.000 0.981 107 L HN 0.777 nan 8.230 nan 0.000 0.462 108 S N -2.774 113.250 115.700 0.541 0.000 2.552 108 S HA 0.547 5.033 4.470 0.026 0.000 0.272 108 S C -2.053 172.968 174.600 0.702 0.000 1.150 108 S CA -0.798 57.702 58.200 0.501 0.000 0.849 108 S CB 1.561 64.946 63.200 0.308 0.000 1.113 108 S HN 0.095 nan 8.310 nan 0.000 0.458 109 W N 2.444 124.013 121.300 0.448 0.000 3.624 109 W HA 0.692 5.367 4.660 0.024 0.000 0.312 109 W C -1.524 175.198 176.519 0.338 0.000 1.203 109 W CA -0.148 57.495 57.345 0.496 0.000 1.225 109 W CB 1.509 31.374 29.460 0.675 0.000 1.321 109 W HN 1.384 nan 8.180 nan 0.000 0.506 110 S N 4.686 120.489 115.700 0.172 0.000 2.549 110 S HA 0.867 5.352 4.470 0.026 0.000 0.280 110 S C -1.747 172.571 174.600 -0.469 0.000 1.109 110 S CA -0.636 57.358 58.200 -0.342 0.000 0.905 110 S CB 2.498 65.615 63.200 -0.139 0.000 1.081 110 S HN 0.667 nan 8.310 nan 0.000 0.477 111 F N 1.031 120.246 119.950 -1.225 0.000 2.581 111 F HA 0.699 5.241 4.527 0.025 0.000 0.311 111 F C -1.138 174.271 175.800 -0.653 0.000 1.113 111 F CA 0.006 57.439 58.000 -0.944 0.000 0.935 111 F CB 2.273 40.471 39.000 -1.337 0.000 1.232 111 F HN 0.748 nan 8.300 nan 0.000 0.445 112 T N 3.619 117.582 114.554 -0.984 0.000 2.879 112 T HA 0.504 4.870 4.350 0.026 0.000 0.290 112 T C -1.330 172.936 174.700 -0.724 0.000 0.993 112 T CA -0.759 61.006 62.100 -0.558 0.000 0.975 112 T CB 1.507 70.250 68.868 -0.209 0.000 0.981 112 T HN 0.573 nan 8.240 nan 0.000 0.439 113 S N 2.898 118.363 115.700 -0.392 0.000 2.532 113 S HA 0.682 5.167 4.470 0.026 0.000 0.299 113 S C -1.300 173.288 174.600 -0.019 0.000 1.105 113 S CA -0.790 57.324 58.200 -0.144 0.000 1.018 113 S CB 0.615 63.864 63.200 0.081 0.000 1.021 113 S HN 0.587 nan 8.310 nan 0.000 0.483 114 K N 3.574 123.979 120.400 0.008 0.000 2.427 114 K HA 0.560 4.896 4.320 0.026 0.000 0.252 114 K C -1.511 175.098 176.600 0.016 0.000 0.931 114 K CA -0.665 55.627 56.287 0.008 0.000 0.793 114 K CB 2.010 34.501 32.500 -0.015 0.000 1.211 114 K HN 0.539 nan 8.250 nan 0.000 0.426 115 L N 2.769 123.993 121.223 0.002 0.000 2.376 115 L HA 0.427 4.783 4.340 0.026 0.000 0.275 115 L C -0.859 176.009 176.870 -0.003 0.000 0.987 115 L CA -0.700 54.129 54.840 -0.019 0.000 0.828 115 L CB 1.872 43.880 42.059 -0.085 0.000 1.249 115 L HN 0.498 nan 8.230 nan 0.000 0.409 116 K N 2.680 123.080 120.400 0.001 0.000 2.425 116 K HA 0.466 4.802 4.320 0.026 0.000 0.259 116 K C -0.617 175.991 176.600 0.012 0.000 0.978 116 K CA -0.311 55.982 56.287 0.010 0.000 0.883 116 K CB 1.471 33.971 32.500 0.001 0.000 1.110 116 K HN 0.543 nan 8.250 nan 0.000 0.436 117 S N 2.342 118.054 115.700 0.020 0.000 2.686 117 S HA 0.154 4.640 4.470 0.026 0.000 0.270 117 S C -0.054 174.562 174.600 0.026 0.000 1.194 117 S CA -0.730 57.484 58.200 0.024 0.000 0.990 117 S CB 0.552 63.770 63.200 0.031 0.000 1.029 117 S HN 0.639 nan 8.310 nan 0.000 0.560 118 N N 1.320 120.036 118.700 0.028 0.000 2.892 118 N HA 0.249 5.005 4.740 0.026 0.000 0.300 118 N C -1.065 174.461 175.510 0.027 0.000 1.211 118 N CA 0.091 53.156 53.050 0.025 0.000 1.158 118 N CB 0.006 38.509 38.487 0.025 0.000 1.455 118 N HN 0.271 nan 8.380 nan 0.000 0.524 119 S N -1.202 114.516 115.700 0.029 0.000 2.595 119 S HA 0.273 4.759 4.470 0.026 0.000 0.270 119 S C -0.743 173.882 174.600 0.042 0.000 1.145 119 S CA -1.159 57.061 58.200 0.034 0.000 0.825 119 S CB 0.981 64.204 63.200 0.038 0.000 1.107 119 S HN 0.385 nan 8.310 nan 0.000 0.461 120 T N 1.186 115.768 114.554 0.047 0.000 2.817 120 T HA 0.291 4.657 4.350 0.026 0.000 0.295 120 T C 0.637 175.416 174.700 0.131 0.000 0.958 120 T CA 0.234 62.374 62.100 0.065 0.000 1.157 120 T CB -0.047 68.855 68.868 0.057 0.000 0.898 120 T HN 0.841 nan 8.240 nan 0.000 0.536 121 H N 0.702 119.772 119.070 -0.001 0.000 3.235 121 H HA -0.189 4.382 4.556 0.025 0.000 0.269 121 H C 0.063 175.392 175.328 0.002 0.000 1.077 121 H CA 1.431 57.478 56.048 -0.002 0.000 1.194 121 H CB -1.204 28.557 29.762 -0.002 0.000 1.292 121 H HN 0.898 nan 8.280 nan 0.000 0.326 122 E N 1.425 121.718 120.200 0.156 0.000 1.858 122 E HA 0.130 4.496 4.350 0.026 0.000 0.267 122 E C -0.160 176.497 176.600 0.095 0.000 1.215 122 E CA 0.211 56.669 56.400 0.096 0.000 0.952 122 E CB 0.332 30.069 29.700 0.061 0.000 1.058 122 E HN 0.233 nan 8.360 nan 0.000 0.407 123 T N 2.913 117.539 114.554 0.120 0.000 2.812 123 T HA 0.304 4.670 4.350 0.026 0.000 0.282 123 T C -0.337 174.404 174.700 0.068 0.000 0.990 123 T CA -0.880 61.275 62.100 0.091 0.000 0.960 123 T CB 0.963 69.904 68.868 0.123 0.000 0.948 123 T HN 0.184 nan 8.240 nan 0.000 0.438 124 N N 1.624 120.355 118.700 0.051 0.000 2.430 124 N HA 0.788 5.543 4.740 0.026 0.000 0.292 124 N C -0.870 174.672 175.510 0.054 0.000 1.051 124 N CA -0.410 52.676 53.050 0.059 0.000 0.917 124 N CB 1.615 40.142 38.487 0.066 0.000 1.164 124 N HN 0.852 nan 8.380 nan 0.000 0.484 125 A N 1.124 123.985 122.820 0.068 0.000 2.572 125 A HA 0.766 5.102 4.320 0.026 0.000 0.295 125 A C -1.855 175.789 177.584 0.100 0.000 1.072 125 A CA -0.511 51.565 52.037 0.065 0.000 0.691 125 A CB 1.181 20.205 19.000 0.040 0.000 1.291 125 A HN 0.541 nan 8.150 nan 0.000 0.404 126 L N 1.164 122.452 121.223 0.109 0.000 2.436 126 L HA 0.846 5.202 4.340 0.026 0.000 0.268 126 L C -1.137 175.803 176.870 0.116 0.000 0.974 126 L CA -0.050 54.885 54.840 0.159 0.000 0.826 126 L CB 2.064 44.272 42.059 0.249 0.000 1.291 126 L HN 1.001 nan 8.230 nan 0.000 0.406 127 H N 4.135 123.193 119.070 -0.020 0.000 3.026 127 H HA 0.691 5.263 4.556 0.026 0.000 0.352 127 H C -1.945 173.289 175.328 -0.157 0.000 1.090 127 H CA -0.613 55.337 56.048 -0.163 0.000 1.268 127 H CB 1.368 31.034 29.762 -0.160 0.000 1.816 127 H HN 0.537 nan 8.280 nan 0.000 0.518 128 F N 3.381 122.642 119.950 -1.149 0.000 2.588 128 F HA 0.620 5.162 4.527 0.025 0.000 0.310 128 F C -1.679 173.389 175.800 -1.219 0.000 1.082 128 F CA -1.328 55.992 58.000 -1.132 0.000 0.929 128 F CB 1.802 40.048 39.000 -1.257 0.000 1.254 128 F HN 0.598 nan 8.300 nan 0.000 0.455 129 M N 4.373 123.513 119.600 -0.768 0.000 2.224 129 M HA 0.619 5.115 4.480 0.026 0.000 0.281 129 M C -2.531 173.470 176.300 -0.498 0.000 1.025 129 M CA -0.309 54.672 55.300 -0.531 0.000 0.954 129 M CB 1.526 33.989 32.600 -0.227 0.000 1.639 129 M HN 0.653 nan 8.290 nan 0.000 0.461 130 F N 3.903 123.817 119.950 -0.061 0.000 2.427 130 F HA 0.469 5.011 4.527 0.025 0.000 0.348 130 F C 0.703 176.371 175.800 -0.220 0.000 1.125 130 F CA -0.621 57.239 58.000 -0.234 0.000 0.989 130 F CB 1.182 39.873 39.000 -0.516 0.000 1.165 130 F HN 0.613 nan 8.300 nan 0.000 0.442 131 N N 1.835 120.526 118.700 -0.016 0.000 2.184 131 N HA 0.033 4.788 4.740 0.026 0.000 0.206 131 N C -0.582 174.931 175.510 0.005 0.000 1.151 131 N CA 0.216 53.282 53.050 0.027 0.000 0.878 131 N CB 0.909 39.421 38.487 0.042 0.000 1.014 131 N HN 0.729 nan 8.380 nan 0.000 0.512 132 Q N -0.220 119.515 119.800 -0.108 0.000 2.403 132 Q HA 0.333 4.688 4.340 0.026 0.000 0.267 132 Q C -1.975 173.934 176.000 -0.152 0.000 0.991 132 Q CA -0.460 55.328 55.803 -0.024 0.000 0.906 132 Q CB 1.015 29.778 28.738 0.042 0.000 1.422 132 Q HN -0.123 nan 8.270 nan 0.000 0.400 133 F N 1.476 121.492 119.950 0.110 0.000 2.480 133 F HA 0.641 5.183 4.527 0.025 0.000 0.329 133 F C 0.478 176.302 175.800 0.041 0.000 1.091 133 F CA -0.464 57.565 58.000 0.048 0.000 0.972 133 F CB 2.206 41.209 39.000 0.005 0.000 1.150 133 F HN 0.621 nan 8.300 nan 0.000 0.467 134 S N 1.363 117.183 115.700 0.199 0.000 2.745 134 S HA 0.396 4.881 4.470 0.026 0.000 0.292 134 S C 0.923 175.581 174.600 0.097 0.000 1.133 134 S CA -0.911 57.362 58.200 0.123 0.000 0.998 134 S CB 1.752 65.004 63.200 0.086 0.000 1.087 134 S HN 0.741 nan 8.310 nan 0.000 0.551 135 K N -0.200 120.239 120.400 0.064 0.000 2.097 135 K HA -0.098 4.238 4.320 0.026 0.000 0.206 135 K C -0.205 176.412 176.600 0.028 0.000 1.049 135 K CA 1.615 57.927 56.287 0.041 0.000 0.933 135 K CB -0.172 32.347 32.500 0.032 0.000 0.717 135 K HN 0.690 nan 8.250 nan 0.000 0.442 136 D N 0.581 120.998 120.400 0.028 0.000 2.460 136 D HA 0.042 4.698 4.640 0.026 0.000 0.268 136 D C -1.300 175.011 176.300 0.018 0.000 1.153 136 D CA -0.288 53.720 54.000 0.014 0.000 0.929 136 D CB 0.861 41.664 40.800 0.006 0.000 1.015 136 D HN -0.129 nan 8.370 nan 0.000 0.502 137 Q N 2.644 122.457 119.800 0.021 0.000 2.835 137 Q HA 0.161 4.516 4.340 0.026 0.000 0.235 137 Q C 0.843 176.836 176.000 -0.012 0.000 1.313 137 Q CA -0.023 55.795 55.803 0.024 0.000 1.053 137 Q CB 0.297 29.058 28.738 0.039 0.000 1.443 137 Q HN 0.276 nan 8.270 nan 0.000 0.576 138 K N 0.637 121.014 120.400 -0.038 0.000 2.286 138 K HA -0.171 4.164 4.320 0.026 0.000 0.203 138 K C 0.331 176.807 176.600 -0.207 0.000 1.045 138 K CA 1.439 57.657 56.287 -0.116 0.000 0.935 138 K CB 0.244 32.663 32.500 -0.135 0.000 0.737 138 K HN 0.581 nan 8.250 nan 0.000 0.460 139 D N -0.198 120.131 120.400 -0.117 0.000 2.328 139 D HA 0.018 4.673 4.640 0.026 0.000 0.221 139 D C 0.262 176.504 176.300 -0.095 0.000 1.072 139 D CA 0.139 54.036 54.000 -0.173 0.000 0.850 139 D CB 0.041 40.829 40.800 -0.021 0.000 0.922 139 D HN 0.049 nan 8.370 nan 0.000 0.516 140 L N 0.526 121.744 121.223 -0.008 0.000 2.346 140 L HA 0.468 4.824 4.340 0.026 0.000 0.274 140 L C -0.335 176.576 176.870 0.069 0.000 1.007 140 L CA -1.036 53.828 54.840 0.039 0.000 0.818 140 L CB 2.584 44.652 42.059 0.015 0.000 1.284 140 L HN -0.183 nan 8.230 nan 0.000 0.424 141 I N 4.380 124.989 120.570 0.064 0.000 2.306 141 I HA 0.275 4.460 4.170 0.026 0.000 0.288 141 I C -0.391 175.735 176.117 0.015 0.000 1.036 141 I CA -0.337 60.988 61.300 0.041 0.000 1.221 141 I CB 0.988 38.973 38.000 -0.024 0.000 1.385 141 I HN 0.325 nan 8.210 nan 0.000 0.472 142 L N 7.204 128.429 121.223 0.003 0.000 2.292 142 L HA 0.402 4.758 4.340 0.026 0.000 0.284 142 L C -0.081 176.776 176.870 -0.022 0.000 1.065 142 L CA -0.317 54.512 54.840 -0.018 0.000 0.806 142 L CB 0.814 42.855 42.059 -0.031 0.000 1.175 142 L HN 0.571 nan 8.230 nan 0.000 0.431 143 Q N 1.516 121.299 119.800 -0.029 0.000 2.387 143 Q HA 0.623 4.978 4.340 0.026 0.000 0.273 143 Q C 0.461 176.433 176.000 -0.046 0.000 1.089 143 Q CA -0.196 55.585 55.803 -0.036 0.000 0.824 143 Q CB 2.470 31.186 28.738 -0.036 0.000 1.367 143 Q HN 0.812 nan 8.270 nan 0.000 0.443 144 G N 1.908 110.680 108.800 -0.046 0.000 2.550 144 G HA2 -0.303 3.673 3.960 0.026 0.000 0.277 144 G HA3 -0.303 3.673 3.960 0.026 0.000 0.277 144 G C -0.137 174.738 174.900 -0.043 0.000 1.190 144 G CA 0.307 45.378 45.100 -0.048 0.000 0.971 144 G HN 0.747 nan 8.290 nan 0.000 0.559 145 D N 1.969 122.343 120.400 -0.044 0.000 2.328 145 D HA 0.437 5.092 4.640 0.026 0.000 0.221 145 D C 1.352 177.625 176.300 -0.045 0.000 1.072 145 D CA 0.844 54.821 54.000 -0.039 0.000 0.850 145 D CB -0.129 40.650 40.800 -0.034 0.000 0.922 145 D HN 0.862 nan 8.370 nan 0.000 0.516 146 A N 1.181 123.968 122.820 -0.055 0.000 2.488 146 A HA 0.426 4.761 4.320 0.026 0.000 0.249 146 A C 0.787 178.330 177.584 -0.068 0.000 1.083 146 A CA 0.124 52.117 52.037 -0.072 0.000 0.768 146 A CB 0.053 19.002 19.000 -0.085 0.000 1.017 146 A HN 0.164 nan 8.150 nan 0.000 0.496 147 T N -0.557 113.950 114.554 -0.079 0.000 2.883 147 T HA 0.813 5.179 4.350 0.026 0.000 0.301 147 T C -0.278 174.367 174.700 -0.091 0.000 1.158 147 T CA -0.079 61.982 62.100 -0.065 0.000 1.007 147 T CB 1.605 70.449 68.868 -0.040 0.000 1.186 147 T HN 1.219 nan 8.240 nan 0.000 0.499 148 T N -2.643 111.873 114.554 -0.064 0.000 2.907 148 T HA 0.792 5.157 4.350 0.026 0.000 0.290 148 T C 1.055 175.761 174.700 0.011 0.000 1.066 148 T CA -0.093 61.975 62.100 -0.054 0.000 1.012 148 T CB 1.228 70.080 68.868 -0.027 0.000 1.184 148 T HN 2.089 nan 8.240 nan 0.000 0.522 149 G N 0.582 109.417 108.800 0.059 0.000 2.308 149 G HA2 -0.233 3.743 3.960 0.026 0.000 0.221 149 G HA3 -0.233 3.743 3.960 0.026 0.000 0.221 149 G C 0.345 175.282 174.900 0.062 0.000 1.032 149 G CA -0.033 45.108 45.100 0.068 0.000 0.623 149 G HN 1.213 nan 8.290 nan 0.000 0.506 150 T N 2.917 117.498 114.554 0.044 0.000 2.800 150 T HA 0.409 4.774 4.350 0.026 0.000 0.266 150 T C 0.473 175.211 174.700 0.064 0.000 0.939 150 T CA 0.856 62.981 62.100 0.043 0.000 1.199 150 T CB 0.140 69.025 68.868 0.028 0.000 0.899 150 T HN 0.526 nan 8.240 nan 0.000 0.555 151 D N 2.186 122.626 120.400 0.066 0.000 2.945 151 D HA -0.194 4.462 4.640 0.026 0.000 0.225 151 D C 1.238 177.602 176.300 0.107 0.000 1.158 151 D CA 1.465 55.511 54.000 0.077 0.000 0.805 151 D CB -1.506 39.337 40.800 0.072 0.000 1.098 151 D HN 1.114 nan 8.370 nan 0.000 0.426 152 G N -0.653 108.221 108.800 0.124 0.000 2.153 152 G HA2 -0.335 3.641 3.960 0.026 0.000 0.252 152 G HA3 -0.335 3.641 3.960 0.026 0.000 0.252 152 G C 0.196 175.268 174.900 0.287 0.000 0.994 152 G CA 0.498 45.707 45.100 0.181 0.000 0.698 152 G HN 0.469 nan 8.290 nan 0.000 0.521 153 N N -0.829 118.000 118.700 0.215 0.000 2.471 153 N HA 0.696 5.451 4.740 0.026 0.000 0.288 153 N C -0.573 174.921 175.510 -0.026 0.000 1.220 153 N CA -0.706 52.466 53.050 0.203 0.000 0.893 153 N CB 1.670 40.234 38.487 0.129 0.000 1.256 153 N HN 0.312 nan 8.380 nan 0.000 0.534 154 L N 1.014 122.062 121.223 -0.293 0.000 2.294 154 L HA 0.365 4.720 4.340 0.026 0.000 0.283 154 L C -0.623 176.102 176.870 -0.240 0.000 1.015 154 L CA -0.267 54.264 54.840 -0.514 0.000 0.831 154 L CB 0.631 42.010 42.059 -1.132 0.000 1.217 154 L HN 0.274 nan 8.230 nan 0.000 0.420 155 E N 6.014 126.123 120.200 -0.151 0.000 2.046 155 E HA 0.172 4.537 4.350 0.026 0.000 0.279 155 E C 0.832 177.376 176.600 -0.094 0.000 0.989 155 E CA -0.123 56.229 56.400 -0.080 0.000 0.798 155 E CB 1.532 31.209 29.700 -0.040 0.000 1.086 155 E HN 0.783 nan 8.360 nan 0.000 0.399 156 L N 1.525 122.693 121.223 -0.092 0.000 2.056 156 L HA -0.111 4.245 4.340 0.026 0.000 0.207 156 L C 1.390 178.223 176.870 -0.062 0.000 1.078 156 L CA 1.251 56.035 54.840 -0.093 0.000 0.749 156 L CB -0.255 41.744 42.059 -0.100 0.000 0.901 156 L HN 0.402 nan 8.230 nan 0.000 0.433 157 T N -2.819 111.712 114.554 -0.037 0.000 2.940 157 T HA 0.367 4.732 4.350 0.026 0.000 0.288 157 T C -0.005 174.685 174.700 -0.017 0.000 1.033 157 T CA -0.909 61.175 62.100 -0.026 0.000 1.033 157 T CB 1.968 70.829 68.868 -0.012 0.000 1.079 157 T HN -0.018 nan 8.240 nan 0.000 0.496 158 R N 0.654 121.145 120.500 -0.016 0.000 2.537 158 R HA 0.389 4.744 4.340 0.026 0.000 0.281 158 R C -1.007 175.293 176.300 -0.000 0.000 0.988 158 R CA 0.134 56.228 56.100 -0.011 0.000 1.077 158 R CB -0.068 30.225 30.300 -0.012 0.000 0.932 158 R HN 0.535 nan 8.270 nan 0.000 0.409 159 V N 3.285 123.200 119.914 0.002 0.000 2.841 159 V HA 0.219 4.355 4.120 0.026 0.000 0.310 159 V C -0.186 175.912 176.094 0.008 0.000 1.090 159 V CA -0.782 61.524 62.300 0.010 0.000 0.930 159 V CB 2.186 34.018 31.823 0.015 0.000 1.014 159 V HN 0.998 nan 8.190 nan 0.000 0.425 160 S N 2.157 117.863 115.700 0.011 0.000 2.632 160 S HA 0.212 4.697 4.470 0.026 0.000 0.267 160 S C 1.416 176.023 174.600 0.011 0.000 1.276 160 S CA 0.159 58.364 58.200 0.009 0.000 0.998 160 S CB 1.365 64.570 63.200 0.010 0.000 0.953 160 S HN 1.046 nan 8.310 nan 0.000 0.547 161 S N 1.720 117.426 115.700 0.010 0.000 2.402 161 S HA -0.269 4.217 4.470 0.026 0.000 0.233 161 S C 1.402 176.011 174.600 0.014 0.000 1.030 161 S CA 1.526 59.733 58.200 0.011 0.000 1.003 161 S CB -1.250 61.956 63.200 0.009 0.000 0.813 161 S HN 0.983 nan 8.310 nan 0.000 0.477 162 N N 1.473 120.181 118.700 0.013 0.000 2.521 162 N HA 0.251 5.006 4.740 0.026 0.000 0.188 162 N C 1.176 176.697 175.510 0.018 0.000 1.146 162 N CA 0.775 53.834 53.050 0.015 0.000 0.893 162 N CB -0.580 37.915 38.487 0.013 0.000 0.975 162 N HN 0.608 nan 8.380 nan 0.000 0.451 163 G N -0.965 107.847 108.800 0.019 0.000 2.157 163 G HA2 -0.265 3.710 3.960 0.026 0.000 0.239 163 G HA3 -0.265 3.710 3.960 0.026 0.000 0.239 163 G C -0.080 174.835 174.900 0.025 0.000 0.982 163 G CA 0.226 45.340 45.100 0.023 0.000 0.650 163 G HN 0.818 nan 8.290 nan 0.000 0.527 164 S N 0.808 116.521 115.700 0.022 0.000 2.585 164 S HA 0.787 5.273 4.470 0.026 0.000 0.277 164 S C -1.982 172.633 174.600 0.025 0.000 1.241 164 S CA -1.334 56.881 58.200 0.024 0.000 1.041 164 S CB 2.803 66.016 63.200 0.022 0.000 0.987 164 S HN 0.302 nan 8.310 nan 0.000 0.512 165 P HA 0.217 nan 4.420 nan 0.000 0.274 165 P C -1.016 176.299 177.300 0.025 0.000 1.231 165 P CA -0.346 62.773 63.100 0.030 0.000 0.790 165 P CB 0.565 32.290 31.700 0.042 0.000 0.951 166 Q N 0.650 120.461 119.800 0.017 0.000 2.257 166 Q HA 0.543 4.898 4.340 0.026 0.000 0.262 166 Q C 0.613 176.617 176.000 0.006 0.000 0.997 166 Q CA -0.577 55.231 55.803 0.009 0.000 0.873 166 Q CB 1.873 30.611 28.738 0.000 0.000 1.312 166 Q HN 0.562 nan 8.270 nan 0.000 0.450 167 G N -0.195 108.604 108.800 -0.003 0.000 2.557 167 G HA2 0.329 4.304 3.960 0.026 0.000 0.292 167 G HA3 0.329 4.304 3.960 0.026 0.000 0.292 167 G C -0.418 174.465 174.900 -0.028 0.000 1.237 167 G CA -0.475 44.615 45.100 -0.017 0.000 0.978 167 G HN 0.654 nan 8.290 nan 0.000 0.498 168 S N -1.613 114.062 115.700 -0.042 0.000 3.477 168 S HA -0.162 4.324 4.470 0.026 0.000 0.371 168 S C 0.305 174.885 174.600 -0.034 0.000 0.965 168 S CA 0.952 59.126 58.200 -0.043 0.000 1.239 168 S CB -1.551 61.622 63.200 -0.046 0.000 0.918 168 S HN 1.110 nan 8.310 nan 0.000 0.498 169 S N 0.116 115.798 115.700 -0.030 0.000 2.536 169 S HA 0.822 5.307 4.470 0.026 0.000 0.298 169 S C -0.393 174.186 174.600 -0.035 0.000 1.083 169 S CA -0.282 57.900 58.200 -0.029 0.000 0.995 169 S CB 1.510 64.698 63.200 -0.021 0.000 1.058 169 S HN 0.860 nan 8.310 nan 0.000 0.488 170 V N 0.983 120.872 119.914 -0.043 0.000 2.888 170 V HA 1.012 5.147 4.120 0.026 0.000 0.309 170 V C 0.165 176.222 176.094 -0.060 0.000 1.114 170 V CA -0.534 61.733 62.300 -0.056 0.000 0.940 170 V CB 1.233 33.015 31.823 -0.067 0.000 1.021 170 V HN 1.160 nan 8.190 nan 0.000 0.426 171 G N 2.310 111.068 108.800 -0.071 0.000 2.732 171 G HA2 0.776 4.752 3.960 0.026 0.000 0.296 171 G HA3 0.776 4.752 3.960 0.026 0.000 0.296 171 G C -1.549 173.303 174.900 -0.079 0.000 1.448 171 G CA -0.937 44.121 45.100 -0.071 0.000 0.911 171 G HN 0.760 nan 8.290 nan 0.000 0.528 172 R N -0.658 119.804 120.500 -0.063 0.000 2.799 172 R HA 0.850 5.205 4.340 0.026 0.000 0.270 172 R C -1.056 175.226 176.300 -0.030 0.000 1.010 172 R CA -0.864 55.220 56.100 -0.028 0.000 0.916 172 R CB 2.617 32.932 30.300 0.025 0.000 1.228 172 R HN 0.970 nan 8.270 nan 0.000 0.469 173 A N 1.799 124.603 122.820 -0.026 0.000 2.442 173 A HA 0.614 4.949 4.320 0.026 0.000 0.284 173 A C -1.636 175.979 177.584 0.053 0.000 1.058 173 A CA -0.555 51.474 52.037 -0.013 0.000 0.738 173 A CB 0.779 19.735 19.000 -0.073 0.000 1.242 173 A HN 0.351 nan 8.150 nan 0.000 0.421 174 L N 1.965 123.245 121.223 0.096 0.000 2.342 174 L HA 0.609 4.965 4.340 0.026 0.000 0.271 174 L C -0.153 176.824 176.870 0.178 0.000 1.008 174 L CA -0.458 54.451 54.840 0.115 0.000 0.818 174 L CB 1.248 43.317 42.059 0.016 0.000 1.296 174 L HN 0.675 nan 8.230 nan 0.000 0.427 175 F N 1.026 121.003 119.950 0.045 0.000 2.529 175 F HA 0.051 4.593 4.527 0.025 0.000 0.365 175 F C 1.149 176.914 175.800 -0.059 0.000 1.102 175 F CA 0.012 57.927 58.000 -0.142 0.000 1.271 175 F CB 0.410 39.117 39.000 -0.489 0.000 1.120 175 F HN 0.492 nan 8.300 nan 0.000 0.579 176 Y N 4.491 124.269 120.300 -0.871 0.000 2.069 176 Y HA -0.114 4.453 4.550 0.028 0.000 0.278 176 Y C 1.348 176.966 175.900 -0.470 0.000 1.175 176 Y CA 1.761 59.493 58.100 -0.613 0.000 1.134 176 Y CB -0.582 37.520 38.460 -0.595 0.000 0.965 176 Y HN 0.596 nan 8.280 nan 0.000 0.498 177 A N 0.916 123.449 122.820 -0.478 0.000 2.401 177 A HA 0.350 4.686 4.320 0.026 0.000 0.259 177 A C -2.397 175.243 177.584 0.094 0.000 1.103 177 A CA -1.326 50.666 52.037 -0.075 0.000 0.789 177 A CB -0.373 18.701 19.000 0.124 0.000 1.035 177 A HN 0.187 nan 8.150 nan 0.000 0.491 178 P HA 0.320 nan 4.420 nan 0.000 0.272 178 P C -0.834 176.727 177.300 0.435 0.000 1.223 178 P CA -0.127 63.105 63.100 0.221 0.000 0.784 178 P CB 0.797 32.589 31.700 0.152 0.000 0.923 179 V N 1.972 122.116 119.914 0.383 0.000 2.555 179 V HA 0.200 4.336 4.120 0.026 0.000 0.302 179 V C 0.045 176.161 176.094 0.036 0.000 1.038 179 V CA -0.497 61.970 62.300 0.279 0.000 0.887 179 V CB 1.335 33.281 31.823 0.204 0.000 0.991 179 V HN 0.582 nan 8.190 nan 0.000 0.434 180 H N 3.731 122.507 119.070 -0.491 0.000 3.014 180 H HA 0.232 4.803 4.556 0.025 0.000 0.266 180 H C 0.911 175.972 175.328 -0.445 0.000 1.455 180 H CA -0.545 54.851 56.048 -1.088 0.000 1.402 180 H CB 0.822 29.747 29.762 -1.394 0.000 1.626 180 H HN 0.659 nan 8.280 nan 0.000 0.520 181 I N 5.644 126.109 120.570 -0.175 0.000 2.493 181 I HA -0.129 4.056 4.170 0.026 0.000 0.254 181 I C 0.235 176.423 176.117 0.119 0.000 1.160 181 I CA 0.826 62.141 61.300 0.026 0.000 1.445 181 I CB 0.008 38.084 38.000 0.127 0.000 1.086 181 I HN 0.566 nan 8.210 nan 0.000 0.433 182 W N -0.886 120.307 121.300 -0.178 0.000 3.005 182 W HA 0.616 5.285 4.660 0.014 0.000 0.343 182 W C -1.177 175.180 176.519 -0.269 0.000 1.243 182 W CA -0.786 56.467 57.345 -0.153 0.000 1.186 182 W CB 0.766 30.221 29.460 -0.010 0.000 1.453 182 W HN -0.207 nan 8.180 nan 0.000 0.575 183 E N 0.541 120.862 120.200 0.202 0.000 2.347 183 E HA 0.187 4.552 4.350 0.026 0.000 0.285 183 E C 0.648 177.440 176.600 0.320 0.000 0.925 183 E CA 0.046 56.486 56.400 0.066 0.000 0.779 183 E CB 2.416 32.011 29.700 -0.176 0.000 1.233 183 E HN 0.452 nan 8.360 nan 0.000 0.414 184 S N 1.262 117.187 115.700 0.374 0.000 2.420 184 S HA -0.137 4.348 4.470 0.026 0.000 0.237 184 S C 1.244 175.936 174.600 0.153 0.000 1.023 184 S CA 1.314 59.687 58.200 0.288 0.000 0.991 184 S CB -0.041 63.319 63.200 0.268 0.000 0.792 184 S HN 0.288 nan 8.310 nan 0.000 0.488 185 S N 1.396 117.166 115.700 0.116 0.000 2.614 185 S HA 0.596 5.081 4.470 0.026 0.000 0.230 185 S C 0.450 175.082 174.600 0.054 0.000 0.952 185 S CA 0.010 58.255 58.200 0.075 0.000 0.949 185 S CB 0.055 63.294 63.200 0.065 0.000 0.786 185 S HN 0.722 nan 8.310 nan 0.000 0.478 186 A N 0.908 123.764 122.820 0.060 0.000 2.289 186 A HA 0.539 4.875 4.320 0.026 0.000 0.298 186 A C 1.193 178.797 177.584 0.033 0.000 1.208 186 A CA -0.489 51.570 52.037 0.037 0.000 0.845 186 A CB 0.416 19.435 19.000 0.031 0.000 1.125 186 A HN 0.165 nan 8.150 nan 0.000 0.517 187 V N 2.776 122.701 119.914 0.018 0.000 2.358 187 V HA -0.069 4.067 4.120 0.026 0.000 0.246 187 V C 0.601 176.693 176.094 -0.002 0.000 1.047 187 V CA 1.611 63.915 62.300 0.007 0.000 1.035 187 V CB -0.443 31.380 31.823 0.000 0.000 0.658 187 V HN 0.622 nan 8.190 nan 0.000 0.452 188 V N -0.936 118.977 119.914 -0.002 0.000 2.733 188 V HA 0.844 4.980 4.120 0.026 0.000 0.306 188 V C -0.622 175.477 176.094 0.007 0.000 1.084 188 V CA -0.317 61.976 62.300 -0.012 0.000 0.905 188 V CB 1.563 33.366 31.823 -0.032 0.000 1.010 188 V HN 0.240 nan 8.190 nan 0.000 0.424 189 A N 3.165 126.001 122.820 0.027 0.000 2.374 189 A HA 1.023 5.359 4.320 0.026 0.000 0.305 189 A C -0.361 177.277 177.584 0.090 0.000 1.053 189 A CA -0.133 51.950 52.037 0.078 0.000 0.726 189 A CB 1.973 21.061 19.000 0.147 0.000 1.229 189 A HN 1.523 nan 8.150 nan 0.000 0.431 190 S N 0.568 116.328 115.700 0.101 0.000 2.565 190 S HA 0.889 5.375 4.470 0.026 0.000 0.269 190 S C -0.829 173.850 174.600 0.130 0.000 1.153 190 S CA -0.630 57.606 58.200 0.060 0.000 0.835 190 S CB 1.190 64.346 63.200 -0.073 0.000 1.122 190 S HN 1.892 nan 8.310 nan 0.000 0.462 191 F N -0.873 119.090 119.950 0.021 0.000 2.643 191 F HA 0.913 5.456 4.527 0.026 0.000 0.314 191 F C -0.947 174.744 175.800 -0.181 0.000 1.096 191 F CA -0.772 57.137 58.000 -0.152 0.000 0.953 191 F CB 1.549 40.510 39.000 -0.065 0.000 1.345 191 F HN 0.925 nan 8.300 nan 0.000 0.468 192 E N 1.561 121.697 120.200 -0.107 0.000 2.321 192 E HA 0.709 5.074 4.350 0.026 0.000 0.281 192 E C -2.090 174.398 176.600 -0.187 0.000 0.910 192 E CA -0.968 55.319 56.400 -0.188 0.000 0.770 192 E CB 2.153 31.735 29.700 -0.198 0.000 1.225 192 E HN 1.205 nan 8.360 nan 0.000 0.417 193 A N 2.651 125.364 122.820 -0.178 0.000 2.435 193 A HA 0.859 5.194 4.320 0.026 0.000 0.304 193 A C -0.991 176.542 177.584 -0.085 0.000 1.064 193 A CA -0.505 51.487 52.037 -0.075 0.000 0.727 193 A CB 2.259 21.076 19.000 -0.305 0.000 1.284 193 A HN 0.481 nan 8.150 nan 0.000 0.415 194 T N 1.330 116.001 114.554 0.195 0.000 2.956 194 T HA 0.688 5.054 4.350 0.026 0.000 0.312 194 T C -1.184 173.815 174.700 0.498 0.000 1.151 194 T CA -0.225 62.020 62.100 0.242 0.000 1.024 194 T CB 0.959 69.983 68.868 0.261 0.000 1.140 194 T HN 1.266 nan 8.240 nan 0.000 0.473 195 F N -0.830 119.285 119.950 0.276 0.000 2.665 195 F HA 0.760 5.303 4.527 0.026 0.000 0.308 195 F C -0.531 175.444 175.800 0.290 0.000 1.112 195 F CA -1.116 57.083 58.000 0.331 0.000 0.972 195 F CB 1.057 40.223 39.000 0.276 0.000 1.295 195 F HN 0.552 nan 8.300 nan 0.000 0.440 196 T N 0.847 115.664 114.554 0.439 0.000 2.823 196 T HA 0.808 5.174 4.350 0.026 0.000 0.279 196 T C -0.917 173.997 174.700 0.357 0.000 0.998 196 T CA -0.529 61.687 62.100 0.194 0.000 0.994 196 T CB 1.442 70.356 68.868 0.078 0.000 0.960 196 T HN 0.861 nan 8.240 nan 0.000 0.448 197 F N 1.306 121.391 119.950 0.225 0.000 2.631 197 F HA 0.900 5.443 4.527 0.027 0.000 0.328 197 F C -1.435 174.489 175.800 0.206 0.000 1.067 197 F CA -2.129 56.017 58.000 0.243 0.000 0.969 197 F CB 1.329 40.508 39.000 0.297 0.000 1.332 197 F HN 0.578 nan 8.300 nan 0.000 0.490 198 L N 2.800 124.247 121.223 0.374 0.000 2.518 198 L HA 0.557 4.913 4.340 0.026 0.000 0.262 198 L C -1.679 175.384 176.870 0.321 0.000 0.982 198 L CA -0.727 54.275 54.840 0.271 0.000 0.873 198 L CB 1.068 43.228 42.059 0.169 0.000 1.198 198 L HN 0.687 nan 8.230 nan 0.000 0.427 199 I N 4.754 125.560 120.570 0.393 0.000 2.307 199 I HA 0.380 4.566 4.170 0.026 0.000 0.289 199 I C -0.054 176.181 176.117 0.198 0.000 1.021 199 I CA -0.344 61.141 61.300 0.308 0.000 1.224 199 I CB 0.992 39.222 38.000 0.383 0.000 1.376 199 I HN 0.540 nan 8.210 nan 0.000 0.470 200 K N 4.440 124.925 120.400 0.140 0.000 2.345 200 K HA 0.590 4.925 4.320 0.026 0.000 0.255 200 K C -1.102 175.541 176.600 0.072 0.000 0.934 200 K CA -0.419 55.923 56.287 0.091 0.000 0.801 200 K CB 1.975 34.522 32.500 0.078 0.000 1.137 200 K HN 0.496 nan 8.250 nan 0.000 0.424 201 S N 3.701 119.430 115.700 0.048 0.000 2.571 201 S HA 0.444 4.929 4.470 0.026 0.000 0.284 201 S C -2.270 172.339 174.600 0.015 0.000 1.128 201 S CA -1.468 56.755 58.200 0.038 0.000 0.970 201 S CB 1.370 64.594 63.200 0.041 0.000 1.039 201 S HN 0.501 nan 8.310 nan 0.000 0.485 202 P HA 0.121 nan 4.420 nan 0.000 0.226 202 P C -0.186 177.110 177.300 -0.007 0.000 1.161 202 P CA 0.461 63.565 63.100 0.007 0.000 0.804 202 P CB -0.117 31.593 31.700 0.017 0.000 0.829 203 D N -0.641 119.758 120.400 -0.002 0.000 2.348 203 D HA 0.045 4.700 4.640 0.026 0.000 0.249 203 D C 1.019 177.255 176.300 -0.106 0.000 1.110 203 D CA -0.305 53.679 54.000 -0.026 0.000 0.967 203 D CB 0.505 41.324 40.800 0.031 0.000 1.139 203 D HN -0.096 nan 8.370 nan 0.000 0.466 204 S N 0.467 116.063 115.700 -0.173 0.000 2.435 204 S HA -0.247 4.238 4.470 0.026 0.000 0.250 204 S C 0.742 175.043 174.600 -0.498 0.000 1.065 204 S CA 1.138 59.122 58.200 -0.359 0.000 1.243 204 S CB -1.134 61.840 63.200 -0.377 0.000 1.158 204 S HN 0.683 nan 8.310 nan 0.000 0.430 205 H N 2.296 121.203 119.070 -0.272 0.000 2.539 205 H HA 0.491 5.063 4.556 0.026 0.000 0.332 205 H C -2.944 172.332 175.328 -0.087 0.000 1.031 205 H CA -2.280 53.684 56.048 -0.139 0.000 1.206 205 H CB 0.982 30.710 29.762 -0.058 0.000 1.446 205 H HN 0.252 nan 8.280 nan 0.000 0.496 206 P HA 0.317 nan 4.420 nan 0.000 0.272 206 P C -0.793 176.641 177.300 0.224 0.000 1.230 206 P CA -0.246 62.930 63.100 0.127 0.000 0.788 206 P CB 0.918 32.674 31.700 0.095 0.000 0.949 207 A N 0.807 123.733 122.820 0.176 0.000 2.605 207 A HA 0.381 4.716 4.320 0.026 0.000 0.294 207 A C -0.284 177.364 177.584 0.107 0.000 1.062 207 A CA -0.398 51.738 52.037 0.164 0.000 0.682 207 A CB 0.748 19.762 19.000 0.022 0.000 1.278 207 A HN 0.465 nan 8.150 nan 0.000 0.410 208 D N -0.154 120.303 120.400 0.095 0.000 2.455 208 D HA 0.404 5.060 4.640 0.026 0.000 0.228 208 D C 0.774 177.160 176.300 0.144 0.000 1.070 208 D CA 1.574 55.652 54.000 0.130 0.000 0.881 208 D CB 1.346 42.197 40.800 0.085 0.000 1.087 208 D HN 1.288 nan 8.370 nan 0.000 0.498 209 G N 0.472 109.339 108.800 0.111 0.000 2.368 209 G HA2 0.209 4.185 3.960 0.026 0.000 0.302 209 G HA3 0.209 4.185 3.960 0.026 0.000 0.302 209 G C -1.756 173.170 174.900 0.042 0.000 1.329 209 G CA -0.875 44.286 45.100 0.102 0.000 0.935 209 G HN 0.012 nan 8.290 nan 0.000 0.590 210 I N 0.194 120.767 120.570 0.004 0.000 2.785 210 I HA 0.769 4.954 4.170 0.026 0.000 0.302 210 I C 0.242 176.335 176.117 -0.040 0.000 1.069 210 I CA -1.041 60.230 61.300 -0.048 0.000 1.045 210 I CB 2.249 40.194 38.000 -0.092 0.000 1.236 210 I HN 1.097 nan 8.210 nan 0.000 0.429 211 A N 4.226 127.021 122.820 -0.041 0.000 2.488 211 A HA 0.662 4.998 4.320 0.026 0.000 0.298 211 A C -1.523 176.097 177.584 0.060 0.000 1.044 211 A CA -0.387 51.673 52.037 0.039 0.000 0.693 211 A CB 1.367 20.391 19.000 0.040 0.000 1.272 211 A HN 0.557 nan 8.150 nan 0.000 0.402 212 F N 3.640 123.602 119.950 0.021 0.000 2.408 212 F HA 0.776 5.320 4.527 0.027 0.000 0.344 212 F C -0.811 175.069 175.800 0.133 0.000 1.112 212 F CA -1.303 56.675 58.000 -0.037 0.000 1.096 212 F CB 0.659 39.744 39.000 0.142 0.000 1.129 212 F HN 0.600 nan 8.300 nan 0.000 0.486 213 F N 4.984 124.352 119.950 -0.970 0.000 2.643 213 F HA 0.822 5.364 4.527 0.024 0.000 0.314 213 F C -1.978 173.372 175.800 -0.751 0.000 1.096 213 F CA -1.811 55.775 58.000 -0.690 0.000 0.953 213 F CB 1.131 39.905 39.000 -0.376 0.000 1.345 213 F HN 0.281 nan 8.300 nan 0.000 0.468 214 I N 2.273 122.656 120.570 -0.311 0.000 2.498 214 I HA 0.660 4.845 4.170 0.026 0.000 0.290 214 I C -0.645 175.478 176.117 0.010 0.000 1.032 214 I CA -0.486 60.654 61.300 -0.265 0.000 1.073 214 I CB 2.172 40.054 38.000 -0.197 0.000 1.251 214 I HN 0.927 nan 8.210 nan 0.000 0.426 215 S N 3.957 119.673 115.700 0.026 0.000 2.705 215 S HA 0.492 4.977 4.470 0.026 0.000 0.280 215 S C -1.099 173.535 174.600 0.057 0.000 1.174 215 S CA -1.153 57.098 58.200 0.085 0.000 0.823 215 S CB 1.458 64.760 63.200 0.169 0.000 1.162 215 S HN 0.650 nan 8.310 nan 0.000 0.487 216 N N 0.458 119.191 118.700 0.054 0.000 2.479 216 N HA 0.110 4.865 4.740 0.026 0.000 0.257 216 N C 1.214 176.742 175.510 0.029 0.000 1.232 216 N CA -0.365 52.715 53.050 0.050 0.000 0.920 216 N CB 0.412 38.922 38.487 0.039 0.000 1.105 216 N HN 0.697 nan 8.380 nan 0.000 0.444 217 I N 0.205 120.789 120.570 0.024 0.000 2.185 217 I HA -0.336 3.850 4.170 0.026 0.000 0.246 217 I C 1.390 177.482 176.117 -0.042 0.000 1.088 217 I CA 1.778 63.070 61.300 -0.013 0.000 1.347 217 I CB -0.434 37.547 38.000 -0.031 0.000 1.041 217 I HN 0.643 nan 8.210 nan 0.000 0.415 218 D N 0.309 120.687 120.400 -0.036 0.000 2.370 218 D HA -0.005 4.650 4.640 0.026 0.000 0.230 218 D C 0.761 177.038 176.300 -0.039 0.000 1.143 218 D CA -0.022 53.950 54.000 -0.047 0.000 0.834 218 D CB -0.188 40.584 40.800 -0.046 0.000 0.944 218 D HN 0.122 nan 8.370 nan 0.000 0.504 219 S N 0.313 115.997 115.700 -0.026 0.000 2.579 219 S HA 0.362 4.847 4.470 0.026 0.000 0.275 219 S C 0.139 174.710 174.600 -0.049 0.000 1.345 219 S CA -0.230 57.949 58.200 -0.036 0.000 1.031 219 S CB 0.483 63.674 63.200 -0.016 0.000 0.892 219 S HN 0.441 nan 8.310 nan 0.000 0.529 220 S N 3.104 118.758 115.700 -0.078 0.000 2.638 220 S HA 0.532 5.018 4.470 0.026 0.000 0.274 220 S C -0.660 173.867 174.600 -0.121 0.000 1.157 220 S CA -1.046 57.105 58.200 -0.083 0.000 0.826 220 S CB 0.335 63.496 63.200 -0.065 0.000 1.139 220 S HN 0.714 nan 8.310 nan 0.000 0.474 221 I N 2.238 122.737 120.570 -0.119 0.000 2.662 221 I HA 0.188 4.373 4.170 0.026 0.000 0.285 221 I C -2.195 173.854 176.117 -0.112 0.000 1.161 221 I CA -1.308 59.909 61.300 -0.139 0.000 1.415 221 I CB -0.049 37.883 38.000 -0.114 0.000 1.385 221 I HN 0.432 nan 8.210 nan 0.000 0.552 222 P HA 0.084 nan 4.420 nan 0.000 0.271 222 P C -0.580 176.682 177.300 -0.064 0.000 1.216 222 P CA -0.174 62.875 63.100 -0.084 0.000 0.776 222 P CB 0.561 32.211 31.700 -0.083 0.000 0.881 223 S N 1.886 117.557 115.700 -0.047 0.000 2.549 223 S HA 0.329 4.815 4.470 0.026 0.000 0.286 223 S C 1.419 175.999 174.600 -0.033 0.000 1.314 223 S CA 0.920 59.097 58.200 -0.039 0.000 1.062 223 S CB -0.365 62.816 63.200 -0.031 0.000 0.865 223 S HN 0.916 nan 8.310 nan 0.000 0.498 224 G N 2.169 110.949 108.800 -0.034 0.000 2.176 224 G HA2 -0.289 3.686 3.960 0.026 0.000 0.252 224 G HA3 -0.289 3.686 3.960 0.026 0.000 0.252 224 G C 0.440 175.324 174.900 -0.026 0.000 1.024 224 G CA 0.319 45.402 45.100 -0.029 0.000 0.755 224 G HN 1.095 nan 8.290 nan 0.000 0.507 225 S N -0.370 115.308 115.700 -0.036 0.000 2.618 225 S HA 0.434 4.920 4.470 0.026 0.000 0.242 225 S C 1.128 175.708 174.600 -0.033 0.000 0.972 225 S CA 0.676 58.857 58.200 -0.032 0.000 1.004 225 S CB 0.031 63.197 63.200 -0.058 0.000 0.778 225 S HN 1.116 nan 8.310 nan 0.000 0.459 226 T N -0.997 113.537 114.554 -0.033 0.000 2.729 226 T HA 0.639 5.005 4.350 0.026 0.000 0.298 226 T C 1.279 175.966 174.700 -0.022 0.000 1.013 226 T CA -0.120 61.959 62.100 -0.034 0.000 0.957 226 T CB -0.384 68.460 68.868 -0.040 0.000 1.130 226 T HN 1.131 nan 8.240 nan 0.000 0.526 227 G N 1.499 110.283 108.800 -0.026 0.000 2.574 227 G HA2 -0.389 3.587 3.960 0.026 0.000 0.282 227 G HA3 -0.389 3.587 3.960 0.026 0.000 0.282 227 G C 0.802 175.715 174.900 0.022 0.000 1.257 227 G CA 1.024 46.112 45.100 -0.020 0.000 0.956 227 G HN 1.211 nan 8.290 nan 0.000 0.560 228 R N -0.081 120.446 120.500 0.045 0.000 2.244 228 R HA -0.064 4.292 4.340 0.026 0.000 0.252 228 R C 2.371 178.726 176.300 0.091 0.000 1.177 228 R CA 2.332 58.484 56.100 0.087 0.000 1.004 228 R CB -0.595 29.760 30.300 0.091 0.000 0.873 228 R HN 0.495 nan 8.270 nan 0.000 0.469 229 L N 1.080 122.351 121.223 0.079 0.000 2.610 229 L HA 0.131 4.487 4.340 0.026 0.000 0.232 229 L C 0.722 177.665 176.870 0.122 0.000 1.149 229 L CA 0.149 55.068 54.840 0.132 0.000 0.872 229 L CB -0.359 41.760 42.059 0.100 0.000 0.992 229 L HN 0.224 nan 8.230 nan 0.000 0.447 230 L N 0.487 121.743 121.223 0.056 0.000 3.970 230 L HA -0.317 4.038 4.340 0.026 0.000 0.425 230 L C 1.239 178.043 176.870 -0.109 0.000 1.162 230 L CA 0.434 55.271 54.840 -0.004 0.000 0.968 230 L CB -2.476 39.603 42.059 0.034 0.000 1.896 230 L HN 0.565 nan 8.230 nan 0.000 1.006 231 G N -1.232 107.496 108.800 -0.119 0.000 2.168 231 G HA2 -0.328 3.647 3.960 0.026 0.000 0.257 231 G HA3 -0.328 3.647 3.960 0.026 0.000 0.257 231 G C 0.666 175.353 174.900 -0.355 0.000 0.997 231 G CA 0.663 45.645 45.100 -0.197 0.000 0.708 231 G HN 0.464 nan 8.290 nan 0.000 0.520 232 L N -2.388 118.580 121.223 -0.425 0.000 2.526 232 L HA 0.459 4.815 4.340 0.026 0.000 0.210 232 L C 0.842 177.174 176.870 -0.896 0.000 1.048 232 L CA 0.045 54.398 54.840 -0.812 0.000 0.852 232 L CB 0.139 41.526 42.059 -1.120 0.000 1.128 232 L HN 0.119 nan 8.230 nan 0.000 0.482 233 F N 0.613 120.488 119.950 -0.125 0.000 2.458 233 F HA 0.369 4.911 4.527 0.024 0.000 0.330 233 F C -1.450 174.309 175.800 -0.069 0.000 1.082 233 F CA -2.185 55.764 58.000 -0.085 0.000 0.995 233 F CB 0.258 39.221 39.000 -0.061 0.000 1.170 233 F HN -0.257 nan 8.300 nan 0.000 0.478 234 P HA -0.015 nan 4.420 nan 0.000 0.221 234 P C -0.672 176.662 177.300 0.057 0.000 1.155 234 P CA 1.107 64.238 63.100 0.052 0.000 0.812 234 P CB 0.215 31.935 31.700 0.034 0.000 0.801 235 D N -2.018 118.431 120.400 0.082 0.000 2.664 235 D HA 0.452 5.108 4.640 0.026 0.000 0.292 235 D C -0.477 175.838 176.300 0.025 0.000 1.214 235 D CA -1.001 53.023 54.000 0.041 0.000 0.932 235 D CB 0.041 40.853 40.800 0.020 0.000 1.420 235 D HN -0.140 nan 8.370 nan 0.000 0.471 236 A N -0.196 122.617 122.820 -0.012 0.000 2.532 236 A HA 0.242 4.577 4.320 0.026 0.000 0.273 236 A C 0.005 177.538 177.584 -0.085 0.000 1.342 236 A CA -0.470 51.533 52.037 -0.056 0.000 0.929 236 A CB -1.468 17.511 19.000 -0.036 0.000 1.051 236 A HN 0.463 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.656 118.700 -0.073 0.000 1.763 237 N HA 0.000 4.756 4.740 0.026 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667