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 3b5u_1_I DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 E N 1.607 121.820 120.200 0.023 0.000 2.339 2 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 2 E C 0.980 177.585 176.600 0.008 0.000 1.015 2 E CA 1.585 57.983 56.400 -0.002 0.000 0.841 2 E CB 0.009 29.704 29.700 -0.008 0.000 0.754 2 E HN 0.508 nan 8.360 nan 0.000 0.508 3 D N 0.317 120.760 120.400 0.072 0.000 3.208 3 D HA -0.074 4.566 4.640 -0.000 0.000 0.281 3 D C 1.720 178.147 176.300 0.211 0.000 1.328 3 D CA 0.167 54.257 54.000 0.149 0.000 1.102 3 D CB -0.083 40.844 40.800 0.213 0.000 1.267 3 D HN 0.121 nan 8.370 nan 0.000 0.405 4 E N -0.069 120.235 120.200 0.174 0.000 2.136 4 E HA -0.229 4.121 4.350 -0.000 0.000 0.208 4 E C 1.145 177.837 176.600 0.153 0.000 1.035 4 E CA 2.378 58.870 56.400 0.153 0.000 0.838 4 E CB 0.092 29.849 29.700 0.095 0.000 0.748 4 E HN 0.395 nan 8.360 nan 0.000 0.459 5 T N -3.878 110.769 114.554 0.154 0.000 3.087 5 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 5 T C 1.337 176.222 174.700 0.309 0.000 0.956 5 T CA 0.328 62.538 62.100 0.184 0.000 0.894 5 T CB 0.312 69.234 68.868 0.090 0.000 1.160 5 T HN 0.126 nan 8.240 nan 0.000 0.532 6 T N 0.416 115.147 114.554 0.295 0.000 3.085 6 T HA 0.444 4.794 4.350 -0.000 0.000 0.263 6 T C 1.174 176.159 174.700 0.474 0.000 1.127 6 T CA 0.244 62.610 62.100 0.443 0.000 1.103 6 T CB -0.465 68.472 68.868 0.116 0.000 0.921 6 T HN 0.630 nan 8.240 nan 0.000 0.510 7 A N 1.577 124.601 122.820 0.340 0.000 2.540 7 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 7 A C 0.095 177.816 177.584 0.228 0.000 1.061 7 A CA -0.188 52.031 52.037 0.303 0.000 0.758 7 A CB -0.192 19.077 19.000 0.448 0.000 0.991 7 A HN 0.583 nan 8.150 nan 0.000 0.502 8 L N 2.362 123.636 121.223 0.084 0.000 2.330 8 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 8 L C -0.675 176.210 176.870 0.026 0.000 1.013 8 L CA -0.913 53.877 54.840 -0.083 0.000 0.816 8 L CB 2.020 43.966 42.059 -0.189 0.000 1.287 8 L HN 0.434 nan 8.230 nan 0.000 0.435 9 V N 0.740 120.688 119.914 0.056 0.000 2.760 9 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 9 V C -0.971 175.281 176.094 0.262 0.000 1.077 9 V CA -0.601 61.724 62.300 0.041 0.000 0.910 9 V CB 2.043 33.665 31.823 -0.335 0.000 1.008 9 V HN 0.884 nan 8.190 nan 0.000 0.424 10 C N 3.649 123.048 119.300 0.165 0.000 3.233 10 C HA 0.393 4.853 4.460 -0.000 0.000 0.299 10 C C -0.222 174.853 174.990 0.140 0.000 1.060 10 C CA -0.793 58.315 59.018 0.150 0.000 1.382 10 C CB -0.639 27.075 27.740 -0.044 0.000 1.828 10 C HN 1.043 nan 8.230 nan 0.000 0.530 11 D N 3.410 123.964 120.400 0.256 0.000 2.349 11 D HA 0.039 4.679 4.640 -0.000 0.000 0.266 11 D C 0.468 176.818 176.300 0.084 0.000 1.293 11 D CA 0.681 54.785 54.000 0.174 0.000 0.926 11 D CB 0.587 41.526 40.800 0.231 0.000 1.090 11 D HN 0.547 nan 8.370 nan 0.000 0.502 12 N N 3.731 122.484 118.700 0.089 0.000 2.671 12 N HA 0.159 4.899 4.740 -0.000 0.000 0.274 12 N C 0.158 175.677 175.510 0.015 0.000 1.188 12 N CA -0.009 53.082 53.050 0.069 0.000 1.065 12 N CB 0.878 39.461 38.487 0.160 0.000 1.415 12 N HN 0.436 nan 8.380 nan 0.000 0.511 13 G N -0.341 108.445 108.800 -0.023 0.000 2.400 13 G HA2 0.144 4.104 3.960 -0.000 0.000 0.301 13 G HA3 0.144 4.104 3.960 -0.000 0.000 0.301 13 G C 0.614 175.483 174.900 -0.052 0.000 1.154 13 G CA -0.634 44.451 45.100 -0.025 0.000 0.852 13 G HN 0.343 nan 8.290 nan 0.000 0.511 14 S N 0.494 116.168 115.700 -0.043 0.000 3.188 14 S HA 0.387 4.856 4.470 -0.000 0.000 0.257 14 S C 1.364 175.939 174.600 -0.040 0.000 1.163 14 S CA 0.235 58.403 58.200 -0.054 0.000 1.259 14 S CB -0.283 62.876 63.200 -0.069 0.000 0.995 14 S HN 1.610 nan 8.310 nan 0.000 0.474 15 G N 0.111 108.887 108.800 -0.040 0.000 4.366 15 G HA2 0.083 4.043 3.960 -0.000 0.000 0.194 15 G HA3 0.083 4.043 3.960 -0.000 0.000 0.194 15 G C -0.589 174.270 174.900 -0.068 0.000 1.275 15 G CA -0.487 44.605 45.100 -0.014 0.000 0.847 15 G HN 0.342 nan 8.290 nan 0.000 0.299 16 L N 2.051 123.220 121.223 -0.090 0.000 2.362 16 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 16 L C 0.091 176.835 176.870 -0.209 0.000 1.002 16 L CA -0.868 53.890 54.840 -0.136 0.000 0.818 16 L CB 1.553 43.577 42.059 -0.060 0.000 1.298 16 L HN 0.058 nan 8.230 nan 0.000 0.420 17 V N 2.647 122.307 119.914 -0.423 0.000 2.567 17 V HA 0.411 4.531 4.120 -0.000 0.000 0.289 17 V C 0.026 175.962 176.094 -0.263 0.000 1.049 17 V CA -0.707 61.343 62.300 -0.417 0.000 0.969 17 V CB 1.879 33.207 31.823 -0.825 0.000 0.995 17 V HN 0.633 nan 8.190 nan 0.000 0.471 18 K N 2.760 123.082 120.400 -0.130 0.000 2.413 18 K HA 0.805 5.125 4.320 -0.000 0.000 0.257 18 K C -0.582 175.925 176.600 -0.156 0.000 0.946 18 K CA 0.013 56.183 56.287 -0.195 0.000 0.823 18 K CB 1.984 34.396 32.500 -0.148 0.000 1.109 18 K HN 0.915 nan 8.250 nan 0.000 0.427 19 A N 1.667 124.336 122.820 -0.251 0.000 2.532 19 A HA 0.977 5.297 4.320 -0.000 0.000 0.290 19 A C -0.394 177.164 177.584 -0.043 0.000 1.143 19 A CA -0.202 51.828 52.037 -0.010 0.000 0.728 19 A CB 1.755 20.748 19.000 -0.012 0.000 1.317 19 A HN 0.751 nan 8.150 nan 0.000 0.414 20 G N -1.172 107.759 108.800 0.219 0.000 2.399 20 G HA2 0.490 4.450 3.960 -0.000 0.000 0.256 20 G HA3 0.490 4.450 3.960 -0.000 0.000 0.256 20 G C -1.349 173.640 174.900 0.149 0.000 1.236 20 G CA -0.544 44.713 45.100 0.261 0.000 0.914 20 G HN 0.710 nan 8.290 nan 0.000 0.482 21 F N 0.744 120.889 119.950 0.325 0.000 2.572 21 F HA 0.761 5.288 4.527 -0.000 0.000 0.342 21 F C 0.895 176.784 175.800 0.148 0.000 1.064 21 F CA -0.219 57.898 58.000 0.194 0.000 1.008 21 F CB 1.958 41.035 39.000 0.128 0.000 1.303 21 F HN 0.635 nan 8.300 nan 0.000 0.492 22 A N 0.271 123.263 122.820 0.287 0.000 2.362 22 A HA 0.550 4.870 4.320 -0.000 0.000 0.276 22 A C 0.730 178.396 177.584 0.137 0.000 1.153 22 A CA 0.602 52.700 52.037 0.103 0.000 0.813 22 A CB -0.399 18.655 19.000 0.091 0.000 1.081 22 A HN 1.290 nan 8.150 nan 0.000 0.507 23 G N 1.758 110.601 108.800 0.072 0.000 2.699 23 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.198 23 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.198 23 G C -0.133 174.825 174.900 0.097 0.000 1.033 23 G CA -0.017 45.122 45.100 0.065 0.000 0.728 23 G HN 0.709 nan 8.290 nan 0.000 0.484 24 D N 1.477 121.996 120.400 0.197 0.000 2.425 24 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 24 D C 0.563 177.043 176.300 0.300 0.000 1.147 24 D CA 0.338 54.488 54.000 0.251 0.000 0.879 24 D CB 1.248 42.256 40.800 0.346 0.000 1.179 24 D HN 0.351 nan 8.370 nan 0.000 0.456 25 D N 0.906 121.419 120.400 0.188 0.000 2.178 25 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 25 D C 0.417 176.866 176.300 0.248 0.000 0.974 25 D CA 0.844 54.950 54.000 0.177 0.000 0.841 25 D CB 0.290 41.145 40.800 0.091 0.000 0.953 25 D HN 0.389 nan 8.370 nan 0.000 0.478 26 A N 0.386 123.291 122.820 0.140 0.000 2.414 26 A HA 0.527 4.847 4.320 -0.000 0.000 0.306 26 A C -2.589 174.664 177.584 -0.551 0.000 1.054 26 A CA -1.554 50.402 52.037 -0.136 0.000 0.724 26 A CB 1.143 20.062 19.000 -0.134 0.000 1.267 26 A HN -0.170 nan 8.150 nan 0.000 0.418 27 P HA 0.096 nan 4.420 nan 0.000 0.265 27 P C 0.090 176.944 177.300 -0.743 0.000 1.193 27 P CA 0.086 62.241 63.100 -1.574 0.000 0.765 27 P CB 1.040 31.785 31.700 -1.591 0.000 0.823 28 R N 3.030 123.230 120.500 -0.500 0.000 2.161 28 R HA 0.215 4.555 4.340 -0.000 0.000 0.213 28 R C 0.411 176.623 176.300 -0.145 0.000 1.055 28 R CA 0.945 56.939 56.100 -0.177 0.000 0.996 28 R CB -0.133 30.200 30.300 0.055 0.000 0.901 28 R HN 0.612 nan 8.270 nan 0.000 0.456 29 A N -0.004 122.711 122.820 -0.175 0.000 2.359 29 A HA 0.631 4.950 4.320 -0.000 0.000 0.303 29 A C -1.469 176.095 177.584 -0.033 0.000 1.066 29 A CA -0.664 51.343 52.037 -0.051 0.000 0.730 29 A CB 1.860 20.876 19.000 0.026 0.000 1.211 29 A HN -0.004 nan 8.150 nan 0.000 0.439 30 V N 3.319 123.259 119.914 0.044 0.000 2.483 30 V HA 0.724 4.844 4.120 -0.000 0.000 0.297 30 V C -0.887 175.342 176.094 0.225 0.000 1.027 30 V CA -0.384 61.943 62.300 0.044 0.000 0.855 30 V CB 0.725 32.547 31.823 -0.001 0.000 0.995 30 V HN 0.884 nan 8.190 nan 0.000 0.424 31 F N 4.229 124.178 119.950 -0.001 0.000 2.601 31 F HA 0.865 5.392 4.527 -0.000 0.000 0.309 31 F C -2.900 172.901 175.800 0.002 0.000 1.089 31 F CA -2.880 55.130 58.000 0.017 0.000 0.940 31 F CB 1.791 40.827 39.000 0.060 0.000 1.273 31 F HN 0.272 nan 8.300 nan 0.000 0.450 32 P HA 0.016 nan 4.420 nan 0.000 0.267 32 P C -0.471 176.803 177.300 -0.044 0.000 1.200 32 P CA -0.085 63.010 63.100 -0.007 0.000 0.772 32 P CB 1.074 32.787 31.700 0.022 0.000 0.855 33 S N 2.725 118.339 115.700 -0.143 0.000 3.812 33 S HA 0.249 4.719 4.470 -0.000 0.000 0.195 33 S C 0.439 174.930 174.600 -0.181 0.000 1.460 33 S CA -0.353 57.744 58.200 -0.172 0.000 1.052 33 S CB -0.754 62.322 63.200 -0.206 0.000 1.385 33 S HN 0.269 nan 8.310 nan 0.000 0.490 34 I N 1.837 122.326 120.570 -0.136 0.000 2.493 34 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 34 I C -0.154 175.881 176.117 -0.135 0.000 0.998 34 I CA -1.032 60.126 61.300 -0.238 0.000 1.137 34 I CB 1.584 39.452 38.000 -0.220 0.000 1.310 34 I HN -0.017 nan 8.210 nan 0.000 0.445 35 V N 4.459 124.282 119.914 -0.151 0.000 2.380 35 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 35 V C 0.495 176.553 176.094 -0.060 0.000 1.015 35 V CA -0.659 61.590 62.300 -0.084 0.000 0.834 35 V CB 1.500 33.276 31.823 -0.079 0.000 1.009 35 V HN 0.928 nan 8.190 nan 0.000 0.428 36 G N 4.300 113.099 108.800 -0.001 0.000 2.325 36 G HA2 0.603 4.563 3.960 -0.000 0.000 0.298 36 G HA3 0.603 4.563 3.960 -0.000 0.000 0.298 36 G C -0.344 174.604 174.900 0.080 0.000 1.134 36 G CA -0.527 44.597 45.100 0.040 0.000 0.876 36 G HN 0.604 nan 8.290 nan 0.000 0.452 37 R N 3.280 123.810 120.500 0.050 0.000 2.494 37 R HA 0.366 4.706 4.340 -0.000 0.000 0.305 37 R C -2.457 173.875 176.300 0.054 0.000 0.959 37 R CA -1.750 54.382 56.100 0.054 0.000 0.864 37 R CB 2.723 33.033 30.300 0.018 0.000 1.159 37 R HN 0.404 nan 8.270 nan 0.000 0.446 38 P HA 0.030 nan 4.420 nan 0.000 0.268 38 P C -0.515 176.782 177.300 -0.005 0.000 1.204 38 P CA 0.014 63.148 63.100 0.057 0.000 0.768 38 P CB 0.861 32.616 31.700 0.091 0.000 0.842 39 R N 1.304 121.779 120.500 -0.042 0.000 2.300 39 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 39 R C 0.205 176.225 176.300 -0.466 0.000 0.920 39 R CA 0.273 56.242 56.100 -0.218 0.000 1.046 39 R CB -0.159 29.999 30.300 -0.236 0.000 0.984 39 R HN 0.677 nan 8.270 nan 0.000 0.493 40 H N -0.694 118.384 119.070 0.014 0.000 2.980 40 H HA 0.242 4.798 4.556 -0.000 0.000 0.367 40 H C -0.744 174.594 175.328 0.018 0.000 1.206 40 H CA -0.924 55.131 56.048 0.012 0.000 1.126 40 H CB 1.291 31.056 29.762 0.006 0.000 1.838 40 H HN -0.237 nan 8.280 nan 0.000 0.552 41 Q N 0.888 120.777 119.800 0.149 0.000 2.235 41 Q HA 0.601 4.941 4.340 -0.000 0.000 0.250 41 Q C -0.138 175.912 176.000 0.083 0.000 0.909 41 Q CA -0.419 55.439 55.803 0.092 0.000 0.910 41 Q CB 1.833 30.609 28.738 0.064 0.000 1.223 41 Q HN 0.941 nan 8.270 nan 0.000 0.432 42 G N 0.026 108.864 108.800 0.063 0.000 2.299 42 G HA2 0.326 4.285 3.960 -0.000 0.000 0.312 42 G HA3 0.326 4.285 3.960 -0.000 0.000 0.312 42 G C -1.046 173.880 174.900 0.043 0.000 1.654 42 G CA -0.634 44.491 45.100 0.041 0.000 0.912 42 G HN 0.419 nan 8.290 nan 0.000 0.667 43 V N 0.999 120.933 119.914 0.033 0.000 2.394 43 V HA 0.756 4.876 4.120 -0.000 0.000 0.282 43 V C 0.449 176.562 176.094 0.030 0.000 1.031 43 V CA -1.260 61.063 62.300 0.039 0.000 0.881 43 V CB 1.481 33.324 31.823 0.034 0.000 0.982 43 V HN 0.650 nan 8.190 nan 0.000 0.451 44 M N 4.681 124.306 119.600 0.042 0.000 2.292 44 M HA 0.242 4.722 4.480 -0.000 0.000 0.342 44 M C -0.095 176.224 176.300 0.032 0.000 1.538 44 M CA -0.171 55.147 55.300 0.031 0.000 1.163 44 M CB 0.588 33.213 32.600 0.042 0.000 1.823 44 M HN 0.588 nan 8.290 nan 0.000 0.462 45 V N 4.646 124.572 119.914 0.020 0.000 2.359 45 V HA 0.411 4.531 4.120 -0.000 0.000 0.248 45 V C 1.249 177.354 176.094 0.019 0.000 1.091 45 V CA 0.856 63.167 62.300 0.018 0.000 1.103 45 V CB -0.623 31.207 31.823 0.012 0.000 1.176 45 V HN 1.155 nan 8.190 nan 0.000 0.488 46 G N 4.002 112.816 108.800 0.024 0.000 3.685 46 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 46 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 46 G C 0.061 174.978 174.900 0.028 0.000 0.987 46 G CA -0.545 44.569 45.100 0.023 0.000 0.884 46 G HN 0.331 nan 8.290 nan 0.000 0.406 47 M N 1.483 121.105 119.600 0.037 0.000 2.494 47 M HA 0.609 5.089 4.480 -0.000 0.000 0.300 47 M C 1.352 177.675 176.300 0.037 0.000 1.189 47 M CA -0.119 55.206 55.300 0.041 0.000 0.982 47 M CB 0.532 33.168 32.600 0.061 0.000 1.534 47 M HN 0.211 nan 8.290 nan 0.000 0.488 48 G N 0.173 108.992 108.800 0.032 0.000 2.504 48 G HA2 0.274 4.234 3.960 -0.000 0.000 0.257 48 G HA3 0.274 4.234 3.960 -0.000 0.000 0.257 48 G C -0.774 174.151 174.900 0.041 0.000 1.451 48 G CA -0.230 44.887 45.100 0.029 0.000 1.059 48 G HN 0.603 nan 8.290 nan 0.000 0.550 49 Q N -0.402 119.418 119.800 0.034 0.000 2.303 49 Q HA 0.455 4.795 4.340 -0.000 0.000 0.257 49 Q C -0.649 175.370 176.000 0.031 0.000 0.941 49 Q CA -0.156 55.675 55.803 0.046 0.000 0.931 49 Q CB 0.757 29.517 28.738 0.036 0.000 1.215 49 Q HN 0.335 nan 8.270 nan 0.000 0.437 50 K N 2.247 122.676 120.400 0.050 0.000 2.207 50 K HA 0.172 4.492 4.320 -0.000 0.000 0.255 50 K C -0.114 176.476 176.600 -0.016 0.000 0.941 50 K CA -0.586 55.682 56.287 -0.032 0.000 0.825 50 K CB 1.339 33.746 32.500 -0.154 0.000 1.119 50 K HN 0.700 nan 8.250 nan 0.000 0.430 51 D N 0.223 120.582 120.400 -0.067 0.000 2.348 51 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 51 D C -0.235 176.044 176.300 -0.035 0.000 0.998 51 D CA 0.187 54.168 54.000 -0.033 0.000 0.873 51 D CB 0.325 41.099 40.800 -0.044 0.000 0.925 51 D HN 0.372 nan 8.370 nan 0.000 0.524 52 S N -1.560 114.062 115.700 -0.131 0.000 2.586 52 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 52 S C -1.652 172.706 174.600 -0.402 0.000 1.131 52 S CA -1.062 57.067 58.200 -0.119 0.000 0.848 52 S CB 0.779 63.921 63.200 -0.098 0.000 1.091 52 S HN 0.070 nan 8.310 nan 0.000 0.453 53 Y N -0.077 120.188 120.300 -0.058 0.000 2.462 53 Y HA 0.746 5.296 4.550 -0.000 0.000 0.346 53 Y C -0.463 175.362 175.900 -0.126 0.000 0.976 53 Y CA -0.884 57.165 58.100 -0.085 0.000 1.044 53 Y CB 2.358 40.778 38.460 -0.067 0.000 1.230 53 Y HN 0.716 nan 8.280 nan 0.000 0.455 54 V N 2.476 122.301 119.914 -0.148 0.000 2.638 54 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 54 V C 0.376 176.298 176.094 -0.286 0.000 1.052 54 V CA -0.202 61.966 62.300 -0.220 0.000 0.885 54 V CB 1.047 32.680 31.823 -0.317 0.000 0.999 54 V HN 1.101 nan 8.190 nan 0.000 0.424 55 G N 4.122 112.887 108.800 -0.058 0.000 2.527 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.268 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.268 55 G C 0.531 175.442 174.900 0.018 0.000 1.175 55 G CA 0.530 45.671 45.100 0.068 0.000 0.962 55 G HN 0.616 nan 8.290 nan 0.000 0.560 56 D N 0.597 121.019 120.400 0.038 0.000 2.123 56 D HA -0.091 4.548 4.640 -0.000 0.000 0.196 56 D C 2.124 178.438 176.300 0.023 0.000 0.992 56 D CA 1.529 55.552 54.000 0.038 0.000 0.833 56 D CB -0.157 40.674 40.800 0.053 0.000 0.954 56 D HN 0.591 nan 8.370 nan 0.000 0.455 57 E N 0.463 120.682 120.200 0.032 0.000 2.153 57 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 57 E C 2.048 178.669 176.600 0.035 0.000 0.988 57 E CA 0.660 57.102 56.400 0.069 0.000 0.811 57 E CB 0.040 29.860 29.700 0.202 0.000 0.746 57 E HN 0.176 nan 8.360 nan 0.000 0.466 58 A N 0.696 123.554 122.820 0.063 0.000 1.968 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 58 A C 2.076 179.643 177.584 -0.029 0.000 1.169 58 A CA 0.862 52.921 52.037 0.036 0.000 0.638 58 A CB -0.120 18.902 19.000 0.037 0.000 0.812 58 A HN 0.087 nan 8.150 nan 0.000 0.446 59 Q N 0.553 120.342 119.800 -0.019 0.000 1.969 59 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 59 Q C 2.604 178.593 176.000 -0.018 0.000 0.978 59 Q CA 2.204 57.998 55.803 -0.014 0.000 0.830 59 Q CB -0.722 28.018 28.738 0.003 0.000 0.896 59 Q HN 0.737 nan 8.270 nan 0.000 0.431 60 S N 0.397 116.085 115.700 -0.020 0.000 2.419 60 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 60 S C 1.325 175.890 174.600 -0.058 0.000 1.019 60 S CA 1.154 59.338 58.200 -0.027 0.000 0.982 60 S CB -0.152 63.036 63.200 -0.019 0.000 0.789 60 S HN 0.253 nan 8.310 nan 0.000 0.490 61 K N 1.350 121.687 120.400 -0.106 0.000 2.493 61 K HA 0.216 4.536 4.320 -0.000 0.000 0.207 61 K C 1.887 178.413 176.600 -0.124 0.000 1.033 61 K CA -0.264 55.929 56.287 -0.156 0.000 1.161 61 K CB 0.167 32.478 32.500 -0.315 0.000 0.873 61 K HN 0.426 nan 8.250 nan 0.000 0.491 62 R N 0.474 120.935 120.500 -0.065 0.000 2.153 62 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 62 R C 1.612 177.903 176.300 -0.015 0.000 1.158 62 R CA 2.107 58.189 56.100 -0.031 0.000 0.975 62 R CB -1.114 29.185 30.300 -0.001 0.000 0.871 62 R HN 0.232 nan 8.270 nan 0.000 0.450 63 G N 2.376 111.165 108.800 -0.018 0.000 2.448 63 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 63 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 63 G C 1.700 176.611 174.900 0.018 0.000 1.127 63 G CA 0.928 46.028 45.100 0.000 0.000 0.766 63 G HN 0.583 nan 8.290 nan 0.000 0.552 64 I N -2.069 118.498 120.570 -0.004 0.000 3.251 64 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 64 I C 0.711 176.868 176.117 0.067 0.000 1.268 64 I CA 0.026 61.353 61.300 0.047 0.000 1.449 64 I CB -0.118 37.880 38.000 -0.003 0.000 1.083 64 I HN -0.050 nan 8.210 nan 0.000 0.464 65 L N 0.611 121.850 121.223 0.026 0.000 2.260 65 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 65 L C -0.113 176.772 176.870 0.026 0.000 1.015 65 L CA -0.842 54.014 54.840 0.027 0.000 0.826 65 L CB 1.869 43.936 42.059 0.013 0.000 1.373 65 L HN 0.052 nan 8.230 nan 0.000 0.450 66 T N -0.541 114.026 114.554 0.022 0.000 2.807 66 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 66 T C -0.623 174.086 174.700 0.016 0.000 0.993 66 T CA -0.629 61.484 62.100 0.023 0.000 0.970 66 T CB 1.054 69.932 68.868 0.016 0.000 0.950 66 T HN 0.282 nan 8.240 nan 0.000 0.441 67 L N 3.719 124.955 121.223 0.023 0.000 2.257 67 L HA 0.465 4.805 4.340 -0.000 0.000 0.290 67 L C 0.549 177.409 176.870 -0.017 0.000 1.044 67 L CA -1.165 53.659 54.840 -0.027 0.000 0.810 67 L CB 0.834 42.874 42.059 -0.032 0.000 1.193 67 L HN 0.469 nan 8.230 nan 0.000 0.425 68 K N 2.507 122.853 120.400 -0.090 0.000 2.102 68 K HA 0.320 4.640 4.320 -0.000 0.000 0.244 68 K C -0.888 175.571 176.600 -0.234 0.000 1.021 68 K CA -0.334 55.917 56.287 -0.060 0.000 0.913 68 K CB 0.912 33.370 32.500 -0.069 0.000 1.062 68 K HN 0.336 nan 8.250 nan 0.000 0.485 69 Y N 0.842 121.112 120.300 -0.050 0.000 2.513 69 Y HA 0.143 4.693 4.550 -0.000 0.000 0.341 69 Y C -1.517 174.330 175.900 -0.089 0.000 1.075 69 Y CA -1.307 56.754 58.100 -0.065 0.000 1.190 69 Y CB 1.095 39.523 38.460 -0.054 0.000 1.111 69 Y HN 0.489 nan 8.280 nan 0.000 0.644 70 P HA -0.083 nan 4.420 nan 0.000 0.220 70 P C 0.563 177.780 177.300 -0.138 0.000 1.148 70 P CA 1.374 64.399 63.100 -0.125 0.000 0.803 70 P CB 0.616 32.186 31.700 -0.216 0.000 0.782 71 I N 0.338 120.845 120.570 -0.106 0.000 3.712 71 I HA 0.161 4.331 4.170 -0.000 0.000 0.342 71 I C 0.444 176.533 176.117 -0.046 0.000 1.487 71 I CA -0.553 60.686 61.300 -0.101 0.000 1.179 71 I CB -0.497 37.439 38.000 -0.107 0.000 1.403 71 I HN -0.227 nan 8.210 nan 0.000 0.444 72 E N 2.982 123.175 120.200 -0.011 0.000 2.493 72 E HA -0.054 4.296 4.350 -0.000 0.000 0.255 72 E C 0.427 177.081 176.600 0.090 0.000 0.999 72 E CA 0.537 56.949 56.400 0.020 0.000 0.934 72 E CB 0.104 29.884 29.700 0.132 0.000 0.940 72 E HN 0.376 nan 8.360 nan 0.000 0.473 73 H N 2.241 121.302 119.070 -0.016 0.000 2.839 73 H HA -0.254 4.302 4.556 -0.000 0.000 0.298 73 H C 1.119 176.464 175.328 0.028 0.000 1.224 73 H CA 0.810 56.855 56.048 -0.007 0.000 1.144 73 H CB -1.360 28.387 29.762 -0.024 0.000 1.372 73 H HN 0.887 nan 8.280 nan 0.000 0.408 74 G N -0.755 108.082 108.800 0.061 0.000 2.258 74 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.233 74 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.233 74 G C 0.104 175.024 174.900 0.033 0.000 1.006 74 G CA 0.191 45.327 45.100 0.061 0.000 0.620 74 G HN 0.369 nan 8.290 nan 0.000 0.511 75 I N 1.353 121.942 120.570 0.031 0.000 2.569 75 I HA 0.518 4.688 4.170 -0.000 0.000 0.296 75 I C 0.395 176.474 176.117 -0.064 0.000 1.028 75 I CA -1.173 60.134 61.300 0.012 0.000 1.082 75 I CB 1.965 39.994 38.000 0.048 0.000 1.264 75 I HN 0.030 nan 8.210 nan 0.000 0.429 76 I N 4.977 125.456 120.570 -0.152 0.000 2.406 76 I HA 0.057 4.227 4.170 -0.000 0.000 0.293 76 I C 1.092 177.003 176.117 -0.344 0.000 1.101 76 I CA 0.238 61.300 61.300 -0.396 0.000 1.334 76 I CB 0.466 37.969 38.000 -0.828 0.000 1.421 76 I HN 0.749 nan 8.210 nan 0.000 0.513 77 T N 4.040 118.457 114.554 -0.228 0.000 2.770 77 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 77 T C 0.953 175.570 174.700 -0.138 0.000 1.039 77 T CA 1.105 63.138 62.100 -0.112 0.000 1.142 77 T CB -0.095 68.741 68.868 -0.053 0.000 0.868 77 T HN 0.572 nan 8.240 nan 0.000 0.435 78 N N -0.726 117.828 118.700 -0.243 0.000 2.399 78 N HA 0.081 4.821 4.740 -0.000 0.000 0.280 78 N C -0.689 174.633 175.510 -0.315 0.000 1.008 78 N CA -0.380 52.566 53.050 -0.172 0.000 0.894 78 N CB 1.222 39.657 38.487 -0.085 0.000 1.273 78 N HN 0.227 nan 8.380 nan 0.000 0.486 79 W N 1.896 123.171 121.300 -0.042 0.000 2.800 79 W HA -0.005 4.655 4.660 -0.000 0.000 0.249 79 W C 1.741 178.221 176.519 -0.064 0.000 1.294 79 W CA 0.296 57.605 57.345 -0.059 0.000 1.402 79 W CB 0.299 29.754 29.460 -0.008 0.000 1.126 79 W HN 0.696 nan 8.180 nan 0.000 0.652 80 D N -0.801 119.657 120.400 0.096 0.000 2.120 80 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 80 D C 1.415 177.707 176.300 -0.014 0.000 0.972 80 D CA 1.596 55.630 54.000 0.056 0.000 0.837 80 D CB -0.653 40.171 40.800 0.041 0.000 0.989 80 D HN -0.093 nan 8.370 nan 0.000 0.469 81 D N -0.303 120.053 120.400 -0.072 0.000 2.178 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 81 D C 1.875 178.053 176.300 -0.203 0.000 0.980 81 D CA 0.822 54.752 54.000 -0.117 0.000 0.842 81 D CB -0.254 40.467 40.800 -0.132 0.000 0.948 81 D HN 0.224 nan 8.370 nan 0.000 0.472 82 M N 0.791 120.193 119.600 -0.331 0.000 2.099 82 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 82 M C 1.936 177.896 176.300 -0.567 0.000 1.067 82 M CA 1.424 56.344 55.300 -0.633 0.000 1.124 82 M CB -0.181 31.852 32.600 -0.945 0.000 1.353 82 M HN -0.063 nan 8.290 nan 0.000 0.410 83 E N -0.468 119.647 120.200 -0.143 0.000 2.072 83 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 83 E C 1.931 178.715 176.600 0.306 0.000 0.985 83 E CA 1.256 57.795 56.400 0.232 0.000 0.801 83 E CB -0.001 29.865 29.700 0.278 0.000 0.750 83 E HN 0.465 nan 8.360 nan 0.000 0.452 84 K N 0.326 120.802 120.400 0.128 0.000 2.044 84 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 84 K C 2.217 178.923 176.600 0.178 0.000 1.049 84 K CA 1.716 58.077 56.287 0.123 0.000 0.927 84 K CB -0.205 32.306 32.500 0.018 0.000 0.713 84 K HN 0.240 nan 8.250 nan 0.000 0.443 85 I N -0.369 120.239 120.570 0.063 0.000 2.163 85 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 85 I C 2.110 178.375 176.117 0.246 0.000 1.085 85 I CA 1.145 62.523 61.300 0.130 0.000 1.347 85 I CB -0.309 37.682 38.000 -0.014 0.000 1.044 85 I HN 0.340 nan 8.210 nan 0.000 0.408 86 W N 0.467 121.823 121.300 0.094 0.000 2.374 86 W HA -0.188 4.472 4.660 -0.000 0.000 0.288 86 W C 2.589 178.892 176.519 -0.360 0.000 1.218 86 W CA 1.271 58.460 57.345 -0.260 0.000 1.245 86 W CB -1.504 27.793 29.460 -0.272 0.000 1.126 86 W HN 0.324 nan 8.180 nan 0.000 0.545 87 H N -1.247 118.029 119.070 0.343 0.000 2.319 87 H HA -0.248 4.308 4.556 -0.000 0.000 0.297 87 H C 2.224 177.721 175.328 0.283 0.000 1.097 87 H CA 2.717 59.068 56.048 0.505 0.000 1.285 87 H CB -0.379 29.711 29.762 0.547 0.000 1.368 87 H HN 0.090 nan 8.280 nan 0.000 0.495 88 H N -0.922 118.258 119.070 0.183 0.000 2.389 88 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 88 H C 2.028 177.224 175.328 -0.220 0.000 1.081 88 H CA 2.048 58.069 56.048 -0.045 0.000 1.345 88 H CB -0.212 29.447 29.762 -0.171 0.000 1.393 88 H HN 0.349 nan 8.280 nan 0.000 0.520 89 T N -0.115 114.291 114.554 -0.248 0.000 2.746 89 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 89 T C 1.687 176.079 174.700 -0.513 0.000 1.039 89 T CA 1.727 63.622 62.100 -0.342 0.000 1.142 89 T CB -0.412 68.281 68.868 -0.292 0.000 0.866 89 T HN 0.272 nan 8.240 nan 0.000 0.444 90 F N -0.420 119.322 119.950 -0.347 0.000 2.104 90 F HA 0.156 4.682 4.527 -0.000 0.000 0.288 90 F C 1.844 177.373 175.800 -0.452 0.000 1.107 90 F CA 0.444 58.126 58.000 -0.530 0.000 1.208 90 F CB -0.376 38.099 39.000 -0.874 0.000 1.033 90 F HN 0.070 nan 8.300 nan 0.000 0.478 91 Y N 0.182 120.439 120.300 -0.071 0.000 2.502 91 Y HA 0.070 4.620 4.550 -0.000 0.000 0.295 91 Y C 0.835 176.653 175.900 -0.136 0.000 1.193 91 Y CA 0.278 58.313 58.100 -0.110 0.000 1.295 91 Y CB -0.563 37.783 38.460 -0.189 0.000 1.059 91 Y HN 0.203 nan 8.280 nan 0.000 0.514 92 N N -1.799 116.825 118.700 -0.127 0.000 2.765 92 N HA -0.046 4.693 4.740 -0.000 0.000 0.256 92 N C 1.303 176.624 175.510 -0.314 0.000 0.985 92 N CA -0.003 52.906 53.050 -0.235 0.000 0.980 92 N CB 0.240 38.464 38.487 -0.438 0.000 1.701 92 N HN -0.068 nan 8.380 nan 0.000 0.683 93 E N 1.479 121.381 120.200 -0.496 0.000 2.008 93 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 93 E C 1.752 178.243 176.600 -0.183 0.000 0.986 93 E CA 0.921 57.107 56.400 -0.356 0.000 0.807 93 E CB -0.200 29.246 29.700 -0.424 0.000 0.766 93 E HN 0.297 nan 8.360 nan 0.000 0.450 94 L N 0.157 121.274 121.223 -0.176 0.000 2.554 94 L HA 0.115 4.455 4.340 -0.000 0.000 0.226 94 L C 0.310 177.143 176.870 -0.060 0.000 1.137 94 L CA 0.080 54.848 54.840 -0.120 0.000 0.863 94 L CB -0.146 41.790 42.059 -0.206 0.000 0.985 94 L HN 0.094 nan 8.230 nan 0.000 0.451 95 R N -0.190 120.273 120.500 -0.062 0.000 3.416 95 R HA -0.153 4.187 4.340 -0.000 0.000 0.263 95 R C -0.675 175.626 176.300 0.002 0.000 1.053 95 R CA 0.685 56.778 56.100 -0.013 0.000 0.705 95 R CB -1.999 28.307 30.300 0.010 0.000 1.124 95 R HN 0.349 nan 8.270 nan 0.000 0.444 96 V N -4.989 114.890 119.914 -0.057 0.000 3.160 96 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 96 V C -0.160 175.885 176.094 -0.082 0.000 1.181 96 V CA -0.746 61.514 62.300 -0.067 0.000 1.047 96 V CB 2.331 33.976 31.823 -0.297 0.000 1.068 96 V HN 0.118 nan 8.190 nan 0.000 0.441 97 A N 2.518 125.348 122.820 0.016 0.000 2.316 97 A HA 0.666 4.986 4.320 -0.000 0.000 0.311 97 A C -1.004 176.531 177.584 -0.083 0.000 1.339 97 A CA -1.368 50.663 52.037 -0.010 0.000 0.960 97 A CB 0.029 19.075 19.000 0.076 0.000 1.152 97 A HN 0.815 nan 8.150 nan 0.000 0.547 98 P HA -0.255 nan 4.420 nan 0.000 0.217 98 P C 0.973 178.066 177.300 -0.345 0.000 1.148 98 P CA 1.492 64.229 63.100 -0.605 0.000 0.828 98 P CB 0.170 31.043 31.700 -1.378 0.000 0.783 99 E N 1.171 121.240 120.200 -0.218 0.000 2.396 99 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 99 E C 1.558 178.075 176.600 -0.139 0.000 1.023 99 E CA 1.125 57.441 56.400 -0.140 0.000 0.857 99 E CB -0.907 28.760 29.700 -0.055 0.000 0.775 99 E HN 0.575 nan 8.360 nan 0.000 0.525 100 E N 0.402 120.506 120.200 -0.161 0.000 2.498 100 E HA -0.015 4.334 4.350 -0.000 0.000 0.203 100 E C -0.158 176.155 176.600 -0.478 0.000 1.013 100 E CA -0.172 56.067 56.400 -0.269 0.000 0.927 100 E CB 0.061 29.614 29.700 -0.246 0.000 1.012 100 E HN 0.217 nan 8.360 nan 0.000 0.482 101 H N 2.860 121.826 119.070 -0.173 0.000 2.685 101 H HA 0.313 4.869 4.556 -0.000 0.000 0.307 101 H C -2.366 172.806 175.328 -0.261 0.000 1.017 101 H CA -2.076 53.868 56.048 -0.172 0.000 1.237 101 H CB 1.501 31.155 29.762 -0.181 0.000 1.409 101 H HN 0.172 nan 8.280 nan 0.000 0.488 102 P HA -0.033 nan 4.420 nan 0.000 0.266 102 P C -0.244 176.928 177.300 -0.214 0.000 1.193 102 P CA 0.128 62.977 63.100 -0.419 0.000 0.770 102 P CB 0.921 32.161 31.700 -0.767 0.000 0.836 103 T N 2.791 117.233 114.554 -0.187 0.000 2.886 103 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 103 T C -0.397 174.382 174.700 0.132 0.000 1.012 103 T CA -0.505 61.568 62.100 -0.045 0.000 0.982 103 T CB 1.312 70.090 68.868 -0.150 0.000 1.018 103 T HN 0.290 nan 8.240 nan 0.000 0.451 104 L N 3.623 124.949 121.223 0.171 0.000 2.346 104 L HA 0.769 5.109 4.340 -0.000 0.000 0.276 104 L C -1.499 175.420 176.870 0.082 0.000 1.006 104 L CA -0.800 54.175 54.840 0.225 0.000 0.817 104 L CB 0.998 43.186 42.059 0.216 0.000 1.272 104 L HN 0.588 nan 8.230 nan 0.000 0.421 105 L N 2.322 123.586 121.223 0.069 0.000 2.303 105 L HA 0.678 5.018 4.340 -0.000 0.000 0.256 105 L C -0.238 176.664 176.870 0.053 0.000 1.034 105 L CA -0.663 54.186 54.840 0.016 0.000 0.832 105 L CB 2.616 44.638 42.059 -0.062 0.000 1.403 105 L HN 0.601 nan 8.230 nan 0.000 0.419 106 T N -2.357 112.236 114.554 0.065 0.000 2.949 106 T HA 0.727 5.077 4.350 -0.000 0.000 0.287 106 T C -0.743 173.992 174.700 0.058 0.000 1.034 106 T CA -0.767 61.368 62.100 0.057 0.000 1.018 106 T CB 2.105 71.012 68.868 0.064 0.000 1.135 106 T HN 0.735 nan 8.240 nan 0.000 0.532 107 E N -0.067 120.151 120.200 0.030 0.000 2.433 107 E HA 0.645 4.994 4.350 -0.000 0.000 0.273 107 E C -0.846 175.748 176.600 -0.010 0.000 0.950 107 E CA -1.684 54.734 56.400 0.031 0.000 0.796 107 E CB 1.607 31.327 29.700 0.034 0.000 1.330 107 E HN 0.855 nan 8.360 nan 0.000 0.455 108 A N 1.596 124.413 122.820 -0.004 0.000 2.498 108 A HA 0.239 4.558 4.320 -0.000 0.000 0.239 108 A C -1.691 175.836 177.584 -0.096 0.000 1.068 108 A CA -0.959 51.050 52.037 -0.047 0.000 0.766 108 A CB -0.307 18.698 19.000 0.008 0.000 1.003 108 A HN 0.596 nan 8.150 nan 0.000 0.497 109 P HA -0.117 nan 4.420 nan 0.000 0.217 109 P C 0.205 177.446 177.300 -0.098 0.000 1.148 109 P CA 1.281 64.261 63.100 -0.199 0.000 0.834 109 P CB 0.060 31.537 31.700 -0.372 0.000 0.783 110 L N -1.605 119.591 121.223 -0.045 0.000 3.096 110 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 110 L C 0.355 177.234 176.870 0.016 0.000 1.311 110 L CA -0.476 54.361 54.840 -0.005 0.000 0.943 110 L CB -0.242 41.830 42.059 0.022 0.000 1.348 110 L HN -0.055 nan 8.230 nan 0.000 0.562 111 N N 2.471 121.175 118.700 0.007 0.000 2.440 111 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 111 N C -2.255 173.278 175.510 0.037 0.000 1.239 111 N CA -1.085 51.987 53.050 0.036 0.000 0.909 111 N CB 1.074 39.586 38.487 0.042 0.000 1.066 111 N HN 0.035 nan 8.380 nan 0.000 0.474 112 P HA 0.050 nan 4.420 nan 0.000 0.268 112 P C 0.457 177.797 177.300 0.067 0.000 1.205 112 P CA -0.105 63.037 63.100 0.071 0.000 0.771 112 P CB 0.710 32.464 31.700 0.090 0.000 0.858 113 K N 2.310 122.748 120.400 0.063 0.000 2.127 113 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 113 K C 1.692 178.352 176.600 0.101 0.000 1.050 113 K CA 2.174 58.511 56.287 0.084 0.000 0.929 113 K CB -0.590 32.022 32.500 0.187 0.000 0.715 113 K HN 0.495 nan 8.250 nan 0.000 0.457 114 A N 0.519 123.395 122.820 0.094 0.000 2.123 114 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 114 A C 1.756 179.385 177.584 0.074 0.000 1.152 114 A CA 1.102 53.184 52.037 0.076 0.000 0.728 114 A CB -0.337 18.703 19.000 0.066 0.000 0.814 114 A HN 0.322 nan 8.150 nan 0.000 0.464 115 N N -0.211 118.569 118.700 0.133 0.000 2.197 115 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 115 N C 1.902 177.550 175.510 0.229 0.000 1.030 115 N CA 1.080 54.278 53.050 0.246 0.000 0.851 115 N CB -0.238 38.441 38.487 0.319 0.000 1.003 115 N HN 0.401 nan 8.380 nan 0.000 0.430 116 R N 0.888 121.490 120.500 0.170 0.000 2.134 116 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 116 R C 1.694 178.059 176.300 0.108 0.000 1.143 116 R CA 2.010 58.187 56.100 0.127 0.000 0.957 116 R CB -0.199 30.131 30.300 0.050 0.000 0.867 116 R HN 0.425 nan 8.270 nan 0.000 0.441 117 E N -0.099 120.153 120.200 0.086 0.000 2.017 117 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 117 E C 1.987 178.584 176.600 -0.005 0.000 0.997 117 E CA 1.449 57.892 56.400 0.072 0.000 0.804 117 E CB -0.100 29.640 29.700 0.067 0.000 0.757 117 E HN 0.089 nan 8.360 nan 0.000 0.448 118 K N 1.052 121.365 120.400 -0.145 0.000 2.160 118 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 118 K C 1.931 178.240 176.600 -0.484 0.000 1.047 118 K CA 1.237 57.248 56.287 -0.460 0.000 0.930 118 K CB -0.242 31.716 32.500 -0.902 0.000 0.720 118 K HN 0.110 nan 8.250 nan 0.000 0.450 119 M N -0.406 119.102 119.600 -0.153 0.000 2.086 119 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 119 M C 1.517 177.898 176.300 0.134 0.000 1.067 119 M CA 2.057 57.505 55.300 0.246 0.000 1.116 119 M CB -0.280 32.571 32.600 0.418 0.000 1.348 119 M HN 0.143 nan 8.290 nan 0.000 0.407 120 T N 0.372 114.981 114.554 0.092 0.000 2.803 120 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 120 T C 1.688 176.429 174.700 0.069 0.000 1.052 120 T CA 1.400 63.561 62.100 0.101 0.000 1.136 120 T CB -0.279 68.709 68.868 0.199 0.000 0.864 120 T HN 0.501 nan 8.240 nan 0.000 0.467 121 Q N 0.582 120.434 119.800 0.087 0.000 1.993 121 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 121 Q C 2.397 178.440 176.000 0.071 0.000 0.984 121 Q CA 1.389 57.256 55.803 0.107 0.000 0.837 121 Q CB -0.317 28.463 28.738 0.070 0.000 0.902 121 Q HN 0.519 nan 8.270 nan 0.000 0.423 122 I N 0.713 121.345 120.570 0.103 0.000 2.286 122 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 122 I C 2.387 178.652 176.117 0.248 0.000 1.115 122 I CA 0.683 62.111 61.300 0.214 0.000 1.392 122 I CB -0.243 38.011 38.000 0.425 0.000 1.065 122 I HN 0.281 nan 8.210 nan 0.000 0.418 123 M N -0.219 119.446 119.600 0.107 0.000 2.117 123 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 123 M C 2.193 178.297 176.300 -0.327 0.000 1.065 123 M CA 1.984 57.215 55.300 -0.114 0.000 1.114 123 M CB -1.145 31.218 32.600 -0.395 0.000 1.361 123 M HN 0.128 nan 8.290 nan 0.000 0.408 124 F N 0.431 120.264 119.950 -0.195 0.000 2.138 124 F HA 0.001 4.528 4.527 -0.000 0.000 0.283 124 F C 2.494 178.231 175.800 -0.105 0.000 1.100 124 F CA 0.896 58.743 58.000 -0.254 0.000 1.189 124 F CB -0.957 37.648 39.000 -0.658 0.000 1.060 124 F HN 0.155 nan 8.300 nan 0.000 0.492 125 E N -0.210 120.059 120.200 0.116 0.000 2.118 125 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 125 E C 2.088 178.712 176.600 0.040 0.000 0.992 125 E CA 2.122 58.587 56.400 0.108 0.000 0.804 125 E CB -0.296 29.480 29.700 0.127 0.000 0.741 125 E HN 0.519 nan 8.360 nan 0.000 0.458 126 T N -1.918 112.622 114.554 -0.023 0.000 2.925 126 T HA 0.002 4.351 4.350 -0.000 0.000 0.245 126 T C 1.709 176.306 174.700 -0.172 0.000 1.025 126 T CA 0.286 62.287 62.100 -0.165 0.000 1.149 126 T CB -0.522 68.130 68.868 -0.360 0.000 0.866 126 T HN 0.057 nan 8.240 nan 0.000 0.437 127 F N 3.148 123.155 119.950 0.096 0.000 2.512 127 F HA 0.219 4.746 4.527 -0.000 0.000 0.296 127 F C 1.205 176.957 175.800 -0.080 0.000 1.110 127 F CA 0.389 58.408 58.000 0.031 0.000 1.446 127 F CB -0.773 38.220 39.000 -0.011 0.000 1.092 127 F HN 0.416 nan 8.300 nan 0.000 0.554 128 N N 0.182 118.930 118.700 0.080 0.000 2.714 128 N HA -0.203 4.537 4.740 -0.000 0.000 0.252 128 N C -0.356 175.118 175.510 -0.060 0.000 1.014 128 N CA 0.038 53.112 53.050 0.041 0.000 0.735 128 N CB -2.004 36.529 38.487 0.078 0.000 0.924 128 N HN 0.166 nan 8.380 nan 0.000 0.540 129 V N -3.808 115.967 119.914 -0.231 0.000 2.999 129 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 129 V C -0.529 175.429 176.094 -0.226 0.000 1.084 129 V CA -0.324 61.775 62.300 -0.334 0.000 1.155 129 V CB 0.876 32.393 31.823 -0.510 0.000 0.975 129 V HN 0.223 nan 8.190 nan 0.000 0.490 130 P HA 0.222 nan 4.420 nan 0.000 0.217 130 P C 0.335 177.577 177.300 -0.096 0.000 1.154 130 P CA 1.494 64.534 63.100 -0.099 0.000 0.841 130 P CB 0.429 32.035 31.700 -0.157 0.000 0.790 131 A N -0.501 122.115 122.820 -0.339 0.000 2.527 131 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 131 A C -0.715 176.585 177.584 -0.472 0.000 1.117 131 A CA -0.606 51.169 52.037 -0.438 0.000 0.723 131 A CB 1.357 19.721 19.000 -1.060 0.000 1.313 131 A HN 0.138 nan 8.150 nan 0.000 0.411 132 M N -0.231 119.282 119.600 -0.145 0.000 2.569 132 M HA 0.831 5.311 4.480 -0.000 0.000 0.279 132 M C -1.444 175.164 176.300 0.513 0.000 1.253 132 M CA -0.450 54.887 55.300 0.063 0.000 0.867 132 M CB 1.631 34.148 32.600 -0.139 0.000 1.727 132 M HN 0.810 nan 8.290 nan 0.000 0.467 133 Y N 0.597 121.110 120.300 0.356 0.000 2.544 133 Y HA 0.818 5.367 4.550 -0.000 0.000 0.342 133 Y C -2.063 173.939 175.900 0.170 0.000 1.062 133 Y CA -0.852 57.429 58.100 0.301 0.000 1.023 133 Y CB 2.199 40.915 38.460 0.426 0.000 1.308 133 Y HN 0.770 nan 8.280 nan 0.000 0.457 134 V N 4.468 124.225 119.914 -0.261 0.000 2.531 134 V HA 0.905 5.025 4.120 -0.000 0.000 0.301 134 V C -0.675 175.240 176.094 -0.297 0.000 1.034 134 V CA -0.435 61.772 62.300 -0.154 0.000 0.865 134 V CB 1.198 32.971 31.823 -0.083 0.000 0.995 134 V HN 0.882 nan 8.190 nan 0.000 0.424 135 A N 4.459 127.243 122.820 -0.060 0.000 2.413 135 A HA 0.917 5.237 4.320 -0.000 0.000 0.307 135 A C -0.886 176.697 177.584 -0.001 0.000 1.087 135 A CA -0.737 51.291 52.037 -0.014 0.000 0.750 135 A CB 1.164 20.272 19.000 0.180 0.000 1.296 135 A HN 0.708 nan 8.150 nan 0.000 0.423 136 I N 2.244 122.805 120.570 -0.015 0.000 2.494 136 I HA 0.005 4.175 4.170 -0.000 0.000 0.289 136 I C 1.656 177.752 176.117 -0.035 0.000 1.106 136 I CA 0.549 61.826 61.300 -0.038 0.000 1.369 136 I CB 0.212 38.178 38.000 -0.056 0.000 1.410 136 I HN 0.868 nan 8.210 nan 0.000 0.523 137 Q N 5.084 124.858 119.800 -0.044 0.000 2.065 137 Q HA -0.353 3.987 4.340 -0.000 0.000 0.213 137 Q C 2.268 178.251 176.000 -0.027 0.000 1.012 137 Q CA 2.543 58.329 55.803 -0.028 0.000 0.876 137 Q CB -0.308 28.402 28.738 -0.046 0.000 0.954 137 Q HN 0.906 nan 8.270 nan 0.000 0.413 138 A N 0.245 123.025 122.820 -0.067 0.000 1.927 138 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 138 A C 2.348 179.919 177.584 -0.021 0.000 1.185 138 A CA 1.977 53.983 52.037 -0.052 0.000 0.639 138 A CB -0.944 18.004 19.000 -0.087 0.000 0.820 138 A HN 0.268 nan 8.150 nan 0.000 0.451 139 V N -0.049 119.851 119.914 -0.023 0.000 2.490 139 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 139 V C 2.446 178.563 176.094 0.038 0.000 1.061 139 V CA 1.856 64.157 62.300 0.001 0.000 1.064 139 V CB -0.756 31.066 31.823 -0.003 0.000 0.670 139 V HN 0.569 nan 8.190 nan 0.000 0.461 140 L N -0.526 120.719 121.223 0.037 0.000 2.240 140 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 140 L C 2.556 179.477 176.870 0.084 0.000 1.106 140 L CA 0.974 55.856 54.840 0.070 0.000 0.793 140 L CB -0.483 41.601 42.059 0.041 0.000 0.927 140 L HN 0.289 nan 8.230 nan 0.000 0.446 141 S N 0.282 116.013 115.700 0.051 0.000 2.368 141 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 141 S C 1.865 176.490 174.600 0.041 0.000 1.029 141 S CA 1.016 59.242 58.200 0.043 0.000 0.988 141 S CB -0.222 62.992 63.200 0.022 0.000 0.838 141 S HN 0.224 nan 8.310 nan 0.000 0.462 142 L N 0.382 121.631 121.223 0.045 0.000 2.131 142 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 142 L C 1.934 178.851 176.870 0.079 0.000 1.092 142 L CA 1.553 56.420 54.840 0.047 0.000 0.759 142 L CB -0.597 41.486 42.059 0.041 0.000 0.903 142 L HN 0.296 nan 8.230 nan 0.000 0.435 143 Y N -0.449 119.828 120.300 -0.038 0.000 2.352 143 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 143 Y C 2.327 178.196 175.900 -0.052 0.000 1.136 143 Y CA 0.918 58.985 58.100 -0.055 0.000 1.227 143 Y CB -0.388 38.025 38.460 -0.079 0.000 0.991 143 Y HN 0.255 nan 8.280 nan 0.000 0.545 144 A N -1.512 121.301 122.820 -0.012 0.000 1.898 144 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 144 A C 2.408 179.944 177.584 -0.081 0.000 1.181 144 A CA 1.655 53.657 52.037 -0.059 0.000 0.620 144 A CB -0.994 18.014 19.000 0.014 0.000 0.819 144 A HN 0.325 nan 8.150 nan 0.000 0.442 145 S N -1.123 114.547 115.700 -0.050 0.000 2.537 145 S HA 0.219 4.689 4.470 -0.000 0.000 0.240 145 S C 1.315 175.860 174.600 -0.093 0.000 0.981 145 S CA 0.926 59.094 58.200 -0.053 0.000 0.948 145 S CB -0.573 62.614 63.200 -0.022 0.000 0.759 145 S HN 1.658 nan 8.310 nan 0.000 0.531 146 G N 1.777 110.471 108.800 -0.176 0.000 2.314 146 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 146 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 146 G C -0.152 174.681 174.900 -0.112 0.000 1.059 146 G CA 0.024 44.980 45.100 -0.239 0.000 0.982 146 G HN 0.478 nan 8.290 nan 0.000 0.505 147 R N -1.315 119.163 120.500 -0.037 0.000 2.807 147 R HA 0.653 4.993 4.340 -0.000 0.000 0.276 147 R C 1.550 177.879 176.300 0.048 0.000 0.979 147 R CA -0.271 55.832 56.100 0.006 0.000 0.928 147 R CB 1.139 31.443 30.300 0.007 0.000 1.191 147 R HN 0.259 nan 8.270 nan 0.000 0.471 148 T N -2.874 111.694 114.554 0.023 0.000 3.009 148 T HA 0.042 4.392 4.350 -0.000 0.000 0.258 148 T C 0.768 175.452 174.700 -0.026 0.000 1.063 148 T CA 0.647 62.750 62.100 0.004 0.000 1.139 148 T CB 0.261 69.110 68.868 -0.031 0.000 0.890 148 T HN 0.386 nan 8.240 nan 0.000 0.471 149 T N 1.009 115.554 114.554 -0.014 0.000 2.861 149 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 149 T C -0.305 174.428 174.700 0.055 0.000 1.003 149 T CA -0.107 62.000 62.100 0.012 0.000 0.977 149 T CB 1.553 70.424 68.868 0.005 0.000 0.996 149 T HN 0.797 nan 8.240 nan 0.000 0.448 150 G N 2.137 110.981 108.800 0.074 0.000 2.301 150 G HA2 0.260 4.220 3.960 -0.000 0.000 0.290 150 G HA3 0.260 4.220 3.960 -0.000 0.000 0.290 150 G C -1.424 173.482 174.900 0.011 0.000 1.669 150 G CA -1.055 44.069 45.100 0.041 0.000 0.945 150 G HN 0.891 nan 8.290 nan 0.000 0.710 151 I N 1.451 122.012 120.570 -0.015 0.000 2.472 151 I HA 0.690 4.860 4.170 -0.000 0.000 0.290 151 I C -0.250 175.847 176.117 -0.034 0.000 1.016 151 I CA -0.838 60.435 61.300 -0.046 0.000 1.348 151 I CB 1.196 39.145 38.000 -0.085 0.000 1.417 151 I HN 0.341 nan 8.210 nan 0.000 0.521 152 V N 7.875 127.767 119.914 -0.037 0.000 2.588 152 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 152 V C -0.658 175.422 176.094 -0.023 0.000 1.042 152 V CA -0.700 61.585 62.300 -0.025 0.000 0.877 152 V CB 1.702 33.512 31.823 -0.022 0.000 0.996 152 V HN 0.575 nan 8.190 nan 0.000 0.425 153 L N 3.979 125.191 121.223 -0.019 0.000 2.325 153 L HA 0.797 5.137 4.340 -0.000 0.000 0.281 153 L C -1.071 175.793 176.870 -0.011 0.000 1.004 153 L CA 0.229 55.059 54.840 -0.018 0.000 0.823 153 L CB 1.567 43.603 42.059 -0.038 0.000 1.236 153 L HN 0.704 nan 8.230 nan 0.000 0.415 154 D N 2.783 123.196 120.400 0.022 0.000 2.542 154 D HA 0.296 4.936 4.640 -0.000 0.000 0.252 154 D C -1.401 174.916 176.300 0.030 0.000 1.222 154 D CA -0.024 53.991 54.000 0.024 0.000 0.895 154 D CB 1.855 42.680 40.800 0.040 0.000 1.207 154 D HN 0.396 nan 8.370 nan 0.000 0.558 155 S N 2.876 118.553 115.700 -0.038 0.000 2.567 155 S HA 0.603 5.072 4.470 -0.000 0.000 0.262 155 S C 0.591 175.145 174.600 -0.076 0.000 1.237 155 S CA -0.444 57.711 58.200 -0.074 0.000 1.093 155 S CB -0.064 63.062 63.200 -0.124 0.000 1.095 155 S HN 0.529 nan 8.310 nan 0.000 0.489 156 G N 2.492 111.270 108.800 -0.036 0.000 2.486 156 G HA2 0.054 4.014 3.960 -0.000 0.000 0.272 156 G HA3 0.054 4.014 3.960 -0.000 0.000 0.272 156 G C 0.612 175.467 174.900 -0.075 0.000 1.426 156 G CA -0.049 45.023 45.100 -0.046 0.000 1.058 156 G HN 0.635 nan 8.290 nan 0.000 0.531 157 D N -1.401 118.957 120.400 -0.071 0.000 2.117 157 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 157 D C 1.909 178.149 176.300 -0.099 0.000 0.987 157 D CA 1.770 55.723 54.000 -0.078 0.000 0.829 157 D CB -0.235 40.527 40.800 -0.063 0.000 0.961 157 D HN 0.430 nan 8.370 nan 0.000 0.460 158 G N -0.945 107.780 108.800 -0.126 0.000 4.543 158 G HA2 0.461 4.421 3.960 -0.000 0.000 0.286 158 G HA3 0.461 4.421 3.960 -0.000 0.000 0.286 158 G C -0.974 173.833 174.900 -0.156 0.000 1.112 158 G CA 0.053 45.032 45.100 -0.201 0.000 0.870 158 G HN 0.322 nan 8.290 nan 0.000 0.540 159 V N -2.848 117.011 119.914 -0.092 0.000 2.915 159 V HA 0.514 4.634 4.120 -0.000 0.000 0.273 159 V C -0.533 175.478 176.094 -0.138 0.000 1.538 159 V CA -1.019 61.218 62.300 -0.105 0.000 0.946 159 V CB 0.689 32.479 31.823 -0.054 0.000 1.183 159 V HN 0.038 nan 8.190 nan 0.000 0.446 160 T N 3.057 117.479 114.554 -0.220 0.000 2.928 160 T HA 0.834 5.184 4.350 -0.000 0.000 0.284 160 T C -0.692 173.780 174.700 -0.380 0.000 1.008 160 T CA -0.175 61.805 62.100 -0.199 0.000 1.057 160 T CB 1.233 70.001 68.868 -0.166 0.000 1.018 160 T HN 0.941 nan 8.240 nan 0.000 0.493 161 H N 0.199 119.228 119.070 -0.067 0.000 2.985 161 H HA 0.578 5.133 4.556 -0.000 0.000 0.360 161 H C -0.959 174.325 175.328 -0.072 0.000 1.221 161 H CA -0.891 55.119 56.048 -0.063 0.000 1.121 161 H CB 1.478 31.208 29.762 -0.054 0.000 1.854 161 H HN 0.508 nan 8.280 nan 0.000 0.551 162 N N 0.201 118.943 118.700 0.071 0.000 2.454 162 N HA 0.494 5.234 4.740 -0.000 0.000 0.291 162 N C -1.792 173.704 175.510 -0.023 0.000 1.079 162 N CA -0.529 52.518 53.050 -0.005 0.000 0.893 162 N CB 2.576 41.038 38.487 -0.041 0.000 1.512 162 N HN 0.169 nan 8.380 nan 0.000 0.497 163 V N 2.813 122.694 119.914 -0.054 0.000 2.482 163 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 163 V C -2.259 173.765 176.094 -0.116 0.000 1.026 163 V CA -1.519 60.721 62.300 -0.100 0.000 0.856 163 V CB 2.175 33.934 31.823 -0.106 0.000 1.001 163 V HN 0.577 nan 8.190 nan 0.000 0.424 164 P HA 0.322 nan 4.420 nan 0.000 0.268 164 P C -0.462 176.766 177.300 -0.120 0.000 1.541 164 P CA 0.043 63.063 63.100 -0.134 0.000 1.093 164 P CB 0.355 31.956 31.700 -0.165 0.000 1.551 165 I N 4.898 125.431 120.570 -0.062 0.000 2.287 165 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 165 I C 0.301 176.446 176.117 0.047 0.000 1.069 165 I CA -0.837 60.438 61.300 -0.041 0.000 1.237 165 I CB 0.051 38.030 38.000 -0.034 0.000 1.418 165 I HN 0.294 nan 8.210 nan 0.000 0.481 166 Y N 6.149 126.412 120.300 -0.060 0.000 2.328 166 Y HA 0.187 4.737 4.550 -0.000 0.000 0.337 166 Y C 0.632 176.559 175.900 0.046 0.000 1.008 166 Y CA -0.608 57.489 58.100 -0.006 0.000 1.129 166 Y CB 0.779 39.237 38.460 -0.003 0.000 1.185 166 Y HN 0.537 nan 8.280 nan 0.000 0.476 167 E N 3.909 123.790 120.200 -0.532 0.000 2.269 167 E HA -0.249 4.101 4.350 -0.000 0.000 0.223 167 E C 0.820 177.349 176.600 -0.118 0.000 1.244 167 E CA 1.280 57.447 56.400 -0.389 0.000 0.713 167 E CB -1.760 27.596 29.700 -0.574 0.000 1.178 167 E HN 1.164 nan 8.360 nan 0.000 0.370 168 G N -0.023 108.751 108.800 -0.043 0.000 2.198 168 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.257 168 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.257 168 G C -0.496 174.468 174.900 0.106 0.000 1.042 168 G CA 0.478 45.589 45.100 0.019 0.000 0.791 168 G HN 0.442 nan 8.290 nan 0.000 0.502 169 Y N -0.272 119.988 120.300 -0.067 0.000 2.396 169 Y HA 0.619 5.169 4.550 -0.000 0.000 0.332 169 Y C -0.126 175.710 175.900 -0.107 0.000 1.034 169 Y CA -1.718 56.330 58.100 -0.088 0.000 1.057 169 Y CB 1.474 39.896 38.460 -0.064 0.000 1.220 169 Y HN 0.746 nan 8.280 nan 0.000 0.440 170 A N 7.700 130.353 122.820 -0.279 0.000 2.915 170 A HA 0.361 4.681 4.320 -0.000 0.000 0.292 170 A C -0.299 176.875 177.584 -0.683 0.000 1.632 170 A CA -0.462 51.342 52.037 -0.387 0.000 1.337 170 A CB -1.263 17.602 19.000 -0.226 0.000 1.111 170 A HN 0.791 nan 8.150 nan 0.000 0.569 171 L N 3.895 124.643 121.223 -0.791 0.000 2.865 171 L HA -0.032 4.307 4.340 -0.000 0.000 0.283 171 L C -0.736 175.727 176.870 -0.678 0.000 1.101 171 L CA -0.845 53.479 54.840 -0.860 0.000 1.061 171 L CB 0.160 41.790 42.059 -0.714 0.000 1.437 171 L HN 0.551 nan 8.230 nan 0.000 0.460 172 P HA -0.249 nan 4.420 nan 0.000 0.215 172 P C 1.300 178.506 177.300 -0.156 0.000 1.157 172 P CA 1.718 64.678 63.100 -0.232 0.000 0.874 172 P CB -0.265 31.388 31.700 -0.077 0.000 0.790 173 H N -0.266 118.755 119.070 -0.081 0.000 2.518 173 H HA 0.077 4.633 4.556 -0.000 0.000 0.294 173 H C 1.413 176.703 175.328 -0.064 0.000 1.083 173 H CA 1.442 57.457 56.048 -0.054 0.000 1.264 173 H CB -0.899 28.839 29.762 -0.039 0.000 1.370 173 H HN 0.184 nan 8.280 nan 0.000 0.560 174 A N 1.245 123.964 122.820 -0.168 0.000 2.382 174 A HA 0.268 4.588 4.320 -0.000 0.000 0.228 174 A C 1.137 178.661 177.584 -0.100 0.000 1.217 174 A CA -0.510 51.459 52.037 -0.114 0.000 0.923 174 A CB 0.114 19.021 19.000 -0.154 0.000 0.979 174 A HN 0.199 nan 8.150 nan 0.000 0.515 175 I N 1.643 122.149 120.570 -0.107 0.000 2.691 175 I HA 0.005 4.175 4.170 -0.000 0.000 0.288 175 I C 0.148 176.258 176.117 -0.010 0.000 1.143 175 I CA 0.348 61.608 61.300 -0.066 0.000 1.364 175 I CB 0.091 38.045 38.000 -0.077 0.000 1.435 175 I HN 0.300 nan 8.210 nan 0.000 0.551 176 M N 6.823 126.420 119.600 -0.005 0.000 2.471 176 M HA 0.503 4.983 4.480 -0.000 0.000 0.309 176 M C -0.073 176.224 176.300 -0.004 0.000 1.186 176 M CA -0.040 55.251 55.300 -0.015 0.000 1.008 176 M CB 1.426 33.996 32.600 -0.049 0.000 1.551 176 M HN 0.416 nan 8.290 nan 0.000 0.477 177 R N 1.458 121.898 120.500 -0.101 0.000 2.651 177 R HA 0.784 5.124 4.340 -0.000 0.000 0.278 177 R C -2.346 173.810 176.300 -0.240 0.000 1.010 177 R CA -0.744 55.186 56.100 -0.284 0.000 0.896 177 R CB 1.453 31.669 30.300 -0.139 0.000 1.211 177 R HN 0.659 nan 8.270 nan 0.000 0.456 178 L N 2.673 123.721 121.223 -0.292 0.000 2.470 178 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 178 L C -1.550 175.239 176.870 -0.136 0.000 0.964 178 L CA -0.113 54.623 54.840 -0.174 0.000 0.839 178 L CB 2.365 44.328 42.059 -0.159 0.000 1.276 178 L HN 0.721 nan 8.230 nan 0.000 0.403 179 D N 5.882 126.238 120.400 -0.074 0.000 3.133 179 D HA 0.466 5.106 4.640 -0.000 0.000 0.288 179 D C -1.118 175.189 176.300 0.012 0.000 1.346 179 D CA 0.182 54.193 54.000 0.017 0.000 0.934 179 D CB 0.163 40.952 40.800 -0.019 0.000 1.042 179 D HN 0.392 nan 8.370 nan 0.000 0.506 180 L N -2.723 118.485 121.223 -0.024 0.000 2.751 180 L HA 0.883 5.223 4.340 -0.000 0.000 0.261 180 L C -0.950 175.891 176.870 -0.047 0.000 0.927 180 L CA -0.816 54.008 54.840 -0.027 0.000 0.968 180 L CB 1.118 43.161 42.059 -0.026 0.000 1.432 180 L HN 0.022 nan 8.230 nan 0.000 0.439 181 A N 3.226 126.016 122.820 -0.049 0.000 1.905 181 A HA 0.743 5.063 4.320 -0.000 0.000 0.173 181 A C 1.191 178.751 177.584 -0.040 0.000 1.379 181 A CA 0.539 52.541 52.037 -0.059 0.000 2.322 181 A CB -0.694 18.255 19.000 -0.084 0.000 2.641 181 A HN 0.877 nan 8.150 nan 0.000 1.109 182 G N -0.349 108.418 108.800 -0.056 0.000 2.430 182 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 182 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 182 G C 1.519 176.410 174.900 -0.014 0.000 1.146 182 G CA 1.166 46.243 45.100 -0.038 0.000 0.793 182 G HN 0.519 nan 8.290 nan 0.000 0.537 183 R N 0.559 121.036 120.500 -0.038 0.000 2.060 183 R HA -0.033 4.307 4.340 -0.000 0.000 0.225 183 R C 2.282 178.573 176.300 -0.015 0.000 1.155 183 R CA 1.773 57.851 56.100 -0.037 0.000 0.930 183 R CB -0.368 29.887 30.300 -0.076 0.000 0.829 183 R HN 0.247 nan 8.270 nan 0.000 0.433 184 D N 0.551 120.941 120.400 -0.017 0.000 2.172 184 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 184 D C 1.728 178.059 176.300 0.052 0.000 0.999 184 D CA 1.175 55.182 54.000 0.011 0.000 0.856 184 D CB -0.115 40.687 40.800 0.004 0.000 0.934 184 D HN 0.147 nan 8.370 nan 0.000 0.453 185 L N 0.222 121.467 121.223 0.037 0.000 2.141 185 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 185 L C 2.290 179.194 176.870 0.058 0.000 1.094 185 L CA 1.482 56.343 54.840 0.034 0.000 0.763 185 L CB -0.657 41.427 42.059 0.041 0.000 0.908 185 L HN 0.056 nan 8.230 nan 0.000 0.437 186 T N -1.773 112.810 114.554 0.049 0.000 2.942 186 T HA -0.110 4.239 4.350 -0.000 0.000 0.265 186 T C 1.386 176.102 174.700 0.026 0.000 1.062 186 T CA 1.139 63.254 62.100 0.026 0.000 1.139 186 T CB -0.169 68.703 68.868 0.007 0.000 0.883 186 T HN 0.231 nan 8.240 nan 0.000 0.468 187 D N 0.168 120.593 120.400 0.040 0.000 2.144 187 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 187 D C 1.528 177.879 176.300 0.086 0.000 0.978 187 D CA 0.625 54.649 54.000 0.039 0.000 0.833 187 D CB -0.271 40.544 40.800 0.025 0.000 0.961 187 D HN 0.438 nan 8.370 nan 0.000 0.470 188 Y N 0.636 120.924 120.300 -0.020 0.000 2.081 188 Y HA -0.303 4.246 4.550 -0.000 0.000 0.280 188 Y C 2.151 178.035 175.900 -0.027 0.000 1.163 188 Y CA 1.156 59.246 58.100 -0.017 0.000 1.135 188 Y CB -0.266 38.185 38.460 -0.016 0.000 0.970 188 Y HN -0.019 nan 8.280 nan 0.000 0.498 189 L N -0.008 121.360 121.223 0.241 0.000 2.081 189 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 189 L C 2.469 179.349 176.870 0.016 0.000 1.080 189 L CA 2.159 57.060 54.840 0.102 0.000 0.754 189 L CB -0.722 41.343 42.059 0.010 0.000 0.893 189 L HN 0.481 nan 8.230 nan 0.000 0.433 190 M N -0.396 119.194 119.600 -0.016 0.000 2.082 190 M HA -0.299 4.181 4.480 -0.000 0.000 0.258 190 M C 2.154 178.471 176.300 0.028 0.000 1.071 190 M CA 2.082 57.360 55.300 -0.037 0.000 1.103 190 M CB -0.317 32.270 32.600 -0.022 0.000 1.307 190 M HN 0.145 nan 8.290 nan 0.000 0.409 191 K N 0.015 120.416 120.400 0.003 0.000 2.020 191 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 191 K C 1.829 178.431 176.600 0.004 0.000 1.050 191 K CA 2.180 58.453 56.287 -0.024 0.000 0.929 191 K CB -0.963 31.452 32.500 -0.143 0.000 0.714 191 K HN 0.692 nan 8.250 nan 0.000 0.443 192 I N -1.651 118.919 120.570 -0.000 0.000 3.428 192 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 192 I C 1.214 177.401 176.117 0.117 0.000 1.287 192 I CA 0.573 61.897 61.300 0.040 0.000 1.396 192 I CB 0.061 38.094 38.000 0.055 0.000 1.062 192 I HN -0.056 nan 8.210 nan 0.000 0.471 193 L N 1.545 122.859 121.223 0.152 0.000 2.249 193 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 193 L C 2.750 179.898 176.870 0.463 0.000 1.090 193 L CA 2.103 57.130 54.840 0.313 0.000 0.802 193 L CB -0.875 41.292 42.059 0.181 0.000 0.947 193 L HN 0.444 nan 8.230 nan 0.000 0.453 194 T N -3.953 110.793 114.554 0.320 0.000 2.904 194 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 194 T C 1.671 176.436 174.700 0.108 0.000 1.059 194 T CA 0.896 63.141 62.100 0.242 0.000 1.137 194 T CB -0.231 68.753 68.868 0.193 0.000 0.879 194 T HN 0.289 nan 8.240 nan 0.000 0.467 195 E N 0.980 121.227 120.200 0.078 0.000 2.072 195 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 195 E C 2.336 178.943 176.600 0.011 0.000 0.985 195 E CA 0.700 57.115 56.400 0.025 0.000 0.801 195 E CB -0.145 29.561 29.700 0.009 0.000 0.750 195 E HN 0.228 nan 8.360 nan 0.000 0.452 196 R N -0.507 120.029 120.500 0.060 0.000 2.341 196 R HA -0.108 4.232 4.340 -0.000 0.000 0.213 196 R C 1.058 177.261 176.300 -0.161 0.000 1.082 196 R CA 1.458 57.584 56.100 0.042 0.000 1.017 196 R CB -0.117 30.298 30.300 0.192 0.000 0.860 196 R HN 0.312 nan 8.270 nan 0.000 0.473 197 G N -3.407 105.254 108.800 -0.231 0.000 3.110 197 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.205 197 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.205 197 G C -0.256 174.417 174.900 -0.378 0.000 1.019 197 G CA -0.296 44.534 45.100 -0.449 0.000 0.826 197 G HN 0.215 nan 8.290 nan 0.000 0.481 198 Y N 1.382 121.695 120.300 0.021 0.000 2.408 198 Y HA 0.718 5.268 4.550 -0.000 0.000 0.324 198 Y C 0.733 176.553 175.900 -0.133 0.000 1.302 198 Y CA -0.372 57.671 58.100 -0.095 0.000 1.384 198 Y CB 1.658 40.017 38.460 -0.169 0.000 1.367 198 Y HN 0.048 nan 8.280 nan 0.000 0.525 199 S N 1.001 116.633 115.700 -0.113 0.000 2.478 199 S HA 0.555 5.025 4.470 -0.000 0.000 0.312 199 S C -1.452 172.950 174.600 -0.331 0.000 1.094 199 S CA -0.660 57.465 58.200 -0.125 0.000 1.081 199 S CB 0.074 63.227 63.200 -0.078 0.000 1.007 199 S HN 0.444 nan 8.310 nan 0.000 0.475 200 F N 2.617 122.611 119.950 0.072 0.000 2.959 200 F HA 0.299 4.826 4.527 -0.000 0.000 0.379 200 F C 0.625 176.448 175.800 0.039 0.000 1.215 200 F CA -0.535 57.496 58.000 0.052 0.000 1.190 200 F CB 0.970 40.002 39.000 0.052 0.000 1.574 200 F HN 0.408 nan 8.300 nan 0.000 0.575 201 V N -1.408 118.607 119.914 0.168 0.000 2.996 201 V HA 0.066 4.186 4.120 -0.000 0.000 0.235 201 V C 1.090 177.237 176.094 0.087 0.000 1.205 201 V CA 0.587 62.951 62.300 0.107 0.000 1.225 201 V CB 0.150 32.011 31.823 0.063 0.000 0.995 201 V HN 0.584 nan 8.190 nan 0.000 0.484 202 T N -0.672 113.931 114.554 0.081 0.000 2.849 202 T HA 0.185 4.535 4.350 -0.000 0.000 0.284 202 T C 1.409 176.153 174.700 0.074 0.000 1.004 202 T CA 0.526 62.663 62.100 0.062 0.000 1.021 202 T CB 1.198 70.094 68.868 0.047 0.000 1.013 202 T HN 0.479 nan 8.240 nan 0.000 0.527 203 T N -0.994 113.594 114.554 0.057 0.000 2.849 203 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 203 T C 2.244 176.983 174.700 0.065 0.000 1.066 203 T CA 0.922 63.055 62.100 0.056 0.000 1.130 203 T CB -0.887 68.005 68.868 0.041 0.000 0.864 203 T HN 0.823 nan 8.240 nan 0.000 0.481 204 A N 1.895 124.755 122.820 0.066 0.000 1.933 204 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 204 A C 2.278 179.935 177.584 0.121 0.000 1.175 204 A CA 1.577 53.658 52.037 0.074 0.000 0.628 204 A CB -0.447 18.587 19.000 0.057 0.000 0.814 204 A HN 0.688 nan 8.150 nan 0.000 0.444 205 E N -1.012 119.287 120.200 0.166 0.000 2.079 205 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 205 E C 2.320 179.104 176.600 0.306 0.000 0.961 205 E CA 0.192 56.795 56.400 0.339 0.000 0.823 205 E CB -0.130 29.763 29.700 0.323 0.000 0.789 205 E HN 0.415 nan 8.360 nan 0.000 0.459 206 R N 1.011 121.625 120.500 0.190 0.000 2.091 206 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 206 R C 2.180 178.486 176.300 0.011 0.000 1.136 206 R CA 1.445 57.593 56.100 0.081 0.000 0.959 206 R CB -0.127 30.218 30.300 0.074 0.000 0.856 206 R HN 0.134 nan 8.270 nan 0.000 0.437 207 E N 0.871 121.093 120.200 0.036 0.000 2.072 207 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 207 E C 1.928 178.527 176.600 -0.003 0.000 0.985 207 E CA 1.071 57.482 56.400 0.018 0.000 0.801 207 E CB -0.078 29.643 29.700 0.035 0.000 0.750 207 E HN 0.456 nan 8.360 nan 0.000 0.452 208 I N -2.130 118.450 120.570 0.016 0.000 2.700 208 I HA -0.156 4.014 4.170 -0.000 0.000 0.261 208 I C 1.718 177.778 176.117 -0.094 0.000 1.219 208 I CA 0.565 61.875 61.300 0.017 0.000 1.463 208 I CB -0.278 37.796 38.000 0.122 0.000 1.092 208 I HN -0.103 nan 8.210 nan 0.000 0.452 209 V N 1.618 121.402 119.914 -0.216 0.000 2.660 209 V HA -0.242 3.878 4.120 -0.000 0.000 0.257 209 V C 2.800 178.785 176.094 -0.181 0.000 1.088 209 V CA 1.811 63.919 62.300 -0.320 0.000 1.106 209 V CB -1.086 30.515 31.823 -0.370 0.000 0.686 209 V HN 0.519 nan 8.190 nan 0.000 0.481 210 R N -0.166 120.270 120.500 -0.107 0.000 2.090 210 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 210 R C 2.083 178.342 176.300 -0.068 0.000 1.110 210 R CA 1.715 57.777 56.100 -0.063 0.000 0.973 210 R CB -0.444 29.838 30.300 -0.030 0.000 0.869 210 R HN 0.584 nan 8.270 nan 0.000 0.440 211 D N 0.727 121.079 120.400 -0.080 0.000 2.144 211 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 211 D C 1.805 177.988 176.300 -0.195 0.000 0.984 211 D CA 0.919 54.861 54.000 -0.097 0.000 0.834 211 D CB 0.041 40.807 40.800 -0.056 0.000 0.955 211 D HN 0.144 nan 8.370 nan 0.000 0.465 212 I N 0.091 120.502 120.570 -0.266 0.000 2.394 212 I HA -0.178 3.991 4.170 -0.000 0.000 0.251 212 I C 2.446 178.458 176.117 -0.175 0.000 1.136 212 I CA 0.618 61.729 61.300 -0.315 0.000 1.425 212 I CB -0.332 37.474 38.000 -0.325 0.000 1.079 212 I HN 0.060 nan 8.210 nan 0.000 0.425 213 K N 1.721 122.050 120.400 -0.118 0.000 1.987 213 K HA -0.260 4.060 4.320 -0.000 0.000 0.216 213 K C 1.931 178.522 176.600 -0.015 0.000 1.051 213 K CA 2.122 58.374 56.287 -0.059 0.000 0.942 213 K CB -0.132 32.369 32.500 0.001 0.000 0.722 213 K HN 0.309 nan 8.250 nan 0.000 0.444 214 E N 0.207 120.413 120.200 0.009 0.000 2.051 214 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 214 E C 2.147 178.761 176.600 0.023 0.000 0.991 214 E CA 1.452 57.880 56.400 0.046 0.000 0.799 214 E CB 0.029 29.740 29.700 0.018 0.000 0.748 214 E HN 0.155 nan 8.360 nan 0.000 0.449 215 K N 0.374 120.752 120.400 -0.037 0.000 2.026 215 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 215 K C 1.928 178.521 176.600 -0.010 0.000 1.048 215 K CA 1.158 57.421 56.287 -0.041 0.000 0.929 215 K CB -0.066 32.356 32.500 -0.129 0.000 0.713 215 K HN 0.096 nan 8.250 nan 0.000 0.439 216 L N -0.758 120.442 121.223 -0.039 0.000 2.362 216 L HA 0.106 4.446 4.340 -0.000 0.000 0.204 216 L C 0.451 177.365 176.870 0.073 0.000 1.060 216 L CA -0.322 54.519 54.840 0.001 0.000 0.827 216 L CB -0.019 42.012 42.059 -0.046 0.000 1.027 216 L HN -0.027 nan 8.230 nan 0.000 0.474 217 C N 1.381 120.658 119.300 -0.039 0.000 2.334 217 C HA -0.100 4.360 4.460 -0.000 0.000 0.395 217 C C 0.138 175.114 174.990 -0.024 0.000 1.507 217 C CA 0.209 59.120 59.018 -0.179 0.000 1.494 217 C CB -1.919 25.439 27.740 -0.637 0.000 2.509 217 C HN 0.168 nan 8.230 nan 0.000 0.599 218 Y N 0.704 120.905 120.300 -0.165 0.000 2.512 218 Y HA 0.535 5.085 4.550 -0.000 0.000 0.348 218 Y C -0.137 175.780 175.900 0.027 0.000 0.990 218 Y CA -0.861 57.227 58.100 -0.020 0.000 1.033 218 Y CB 1.608 40.102 38.460 0.056 0.000 1.259 218 Y HN 0.357 nan 8.280 nan 0.000 0.461 219 V N 3.766 123.736 119.914 0.093 0.000 2.311 219 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 219 V C 0.012 176.186 176.094 0.132 0.000 1.022 219 V CA -1.113 61.256 62.300 0.114 0.000 0.830 219 V CB 0.761 32.636 31.823 0.086 0.000 1.012 219 V HN 0.881 nan 8.190 nan 0.000 0.452 220 A N 6.854 129.832 122.820 0.264 0.000 2.584 220 A HA 0.289 4.609 4.320 -0.000 0.000 0.239 220 A C 0.297 177.916 177.584 0.059 0.000 1.043 220 A CA 0.062 52.237 52.037 0.231 0.000 0.756 220 A CB -0.134 19.154 19.000 0.480 0.000 0.963 220 A HN 0.835 nan 8.150 nan 0.000 0.511 221 L N 2.251 123.487 121.223 0.021 0.000 2.302 221 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 221 L C -0.040 176.824 176.870 -0.010 0.000 1.090 221 L CA -0.135 54.688 54.840 -0.030 0.000 0.866 221 L CB -1.027 41.014 42.059 -0.031 0.000 1.244 221 L HN 0.907 nan 8.230 nan 0.000 0.435 222 D N 1.894 122.292 120.400 -0.002 0.000 9.024 222 D HA -0.287 4.353 4.640 -0.000 0.000 0.279 222 D C -0.077 176.304 176.300 0.135 0.000 2.512 222 D CA 0.337 54.365 54.000 0.046 0.000 2.322 222 D CB -0.281 40.527 40.800 0.013 0.000 0.967 222 D HN 0.484 nan 8.370 nan 0.000 0.684 223 F N 3.212 123.173 119.950 0.019 0.000 2.569 223 F HA 0.167 4.694 4.527 -0.000 0.000 0.295 223 F C 2.035 177.894 175.800 0.099 0.000 1.115 223 F CA 1.423 59.483 58.000 0.100 0.000 1.450 223 F CB 0.068 39.116 39.000 0.081 0.000 1.107 223 F HN 0.592 nan 8.300 nan 0.000 0.563 224 E N 0.262 120.487 120.200 0.040 0.000 2.006 224 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 224 E C 1.828 178.368 176.600 -0.100 0.000 0.993 224 E CA 1.427 57.803 56.400 -0.041 0.000 0.808 224 E CB -0.387 29.321 29.700 0.012 0.000 0.764 224 E HN 0.408 nan 8.360 nan 0.000 0.449 225 N N 0.472 119.129 118.700 -0.071 0.000 2.084 225 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 225 N C 1.849 177.272 175.510 -0.145 0.000 1.030 225 N CA 0.936 53.932 53.050 -0.089 0.000 0.849 225 N CB -0.174 38.273 38.487 -0.067 0.000 1.012 225 N HN 0.257 nan 8.380 nan 0.000 0.423 226 E N 1.050 121.133 120.200 -0.195 0.000 2.023 226 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 226 E C 1.874 178.277 176.600 -0.329 0.000 1.003 226 E CA 1.052 57.230 56.400 -0.370 0.000 0.809 226 E CB -0.209 29.165 29.700 -0.543 0.000 0.755 226 E HN 0.191 nan 8.360 nan 0.000 0.449 227 M N 0.359 119.829 119.600 -0.216 0.000 2.460 227 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 227 M C 1.666 177.903 176.300 -0.106 0.000 1.071 227 M CA 0.996 56.236 55.300 -0.100 0.000 1.096 227 M CB -0.112 32.179 32.600 -0.516 0.000 1.408 227 M HN 0.081 nan 8.290 nan 0.000 0.463 228 A N -1.056 121.691 122.820 -0.123 0.000 1.823 228 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 228 A C 2.101 179.642 177.584 -0.073 0.000 1.225 228 A CA 2.036 54.024 52.037 -0.081 0.000 0.604 228 A CB -1.351 17.606 19.000 -0.072 0.000 0.878 228 A HN 0.450 nan 8.150 nan 0.000 0.450 229 T N 0.828 115.327 114.554 -0.091 0.000 2.849 229 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 229 T C 2.042 176.691 174.700 -0.085 0.000 1.066 229 T CA 1.345 63.394 62.100 -0.084 0.000 1.130 229 T CB -0.498 68.313 68.868 -0.095 0.000 0.864 229 T HN 0.605 nan 8.240 nan 0.000 0.481 230 A N 1.452 124.209 122.820 -0.104 0.000 1.948 230 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 230 A C 1.809 179.382 177.584 -0.019 0.000 1.177 230 A CA 1.496 53.490 52.037 -0.071 0.000 0.636 230 A CB -0.584 18.406 19.000 -0.017 0.000 0.815 230 A HN 0.531 nan 8.150 nan 0.000 0.449 231 A N -0.428 122.383 122.820 -0.014 0.000 3.079 231 A HA 0.595 4.915 4.320 -0.000 0.000 0.315 231 A C 0.822 178.397 177.584 -0.015 0.000 1.334 231 A CA 0.484 52.518 52.037 -0.005 0.000 1.048 231 A CB -0.287 18.715 19.000 0.003 0.000 1.156 231 A HN 0.895 nan 8.150 nan 0.000 0.523 232 S N -0.506 115.183 115.700 -0.019 0.000 5.026 232 S HA 0.225 4.695 4.470 -0.000 0.000 0.144 232 S C 1.271 175.860 174.600 -0.017 0.000 1.017 232 S CA 0.888 59.076 58.200 -0.020 0.000 1.275 232 S CB -0.215 62.969 63.200 -0.026 0.000 2.035 232 S HN 1.101 nan 8.310 nan 0.000 0.769 233 S N 0.778 116.465 115.700 -0.021 0.000 3.627 233 S HA 0.555 5.025 4.470 -0.000 0.000 0.190 233 S C 0.939 175.524 174.600 -0.025 0.000 0.880 233 S CA 1.081 59.270 58.200 -0.019 0.000 0.894 233 S CB -0.255 62.934 63.200 -0.018 0.000 1.095 233 S HN 1.670 nan 8.310 nan 0.000 0.655 234 S N 0.429 116.109 115.700 -0.033 0.000 3.330 234 S HA -0.224 4.246 4.470 -0.000 0.000 0.630 234 S C 0.749 175.320 174.600 -0.047 0.000 2.776 234 S CA 1.301 59.474 58.200 -0.046 0.000 3.494 234 S CB -1.720 61.446 63.200 -0.057 0.000 0.291 234 S HN 1.147 nan 8.310 nan 0.000 1.451 235 S N -1.492 114.169 115.700 -0.065 0.000 3.375 235 S HA 0.592 5.062 4.470 -0.000 0.000 0.178 235 S C 0.964 175.523 174.600 -0.069 0.000 0.868 235 S CA 0.610 58.772 58.200 -0.064 0.000 1.129 235 S CB -0.532 62.621 63.200 -0.078 0.000 1.035 235 S HN 1.213 nan 8.310 nan 0.000 0.840 236 L N 1.220 122.378 121.223 -0.109 0.000 5.496 236 L HA -0.203 4.137 4.340 -0.000 0.000 0.435 236 L C 0.118 176.974 176.870 -0.023 0.000 1.097 236 L CA 1.904 56.690 54.840 -0.089 0.000 1.371 236 L CB -2.550 39.469 42.059 -0.066 0.000 1.256 236 L HN 0.565 nan 8.230 nan 0.000 0.623 237 E N 1.265 121.464 120.200 -0.002 0.000 2.502 237 E HA 0.237 4.587 4.350 -0.000 0.000 0.261 237 E C 0.317 176.923 176.600 0.010 0.000 0.974 237 E CA 0.591 57.004 56.400 0.022 0.000 0.936 237 E CB 0.831 30.545 29.700 0.024 0.000 0.926 237 E HN 0.183 nan 8.360 nan 0.000 0.459 238 K N 0.041 120.462 120.400 0.034 0.000 2.469 238 K HA 0.516 4.835 4.320 -0.000 0.000 0.268 238 K C -1.406 175.239 176.600 0.075 0.000 1.027 238 K CA -0.707 55.601 56.287 0.036 0.000 0.893 238 K CB 2.014 34.523 32.500 0.016 0.000 1.460 238 K HN 0.320 nan 8.250 nan 0.000 0.449 239 S N 0.540 116.293 115.700 0.088 0.000 2.575 239 S HA 0.417 4.887 4.470 -0.000 0.000 0.278 239 S C -1.969 172.732 174.600 0.169 0.000 1.139 239 S CA -0.674 57.599 58.200 0.121 0.000 0.954 239 S CB 0.828 64.083 63.200 0.092 0.000 1.054 239 S HN 0.495 nan 8.310 nan 0.000 0.483 240 Y N 1.861 122.168 120.300 0.012 0.000 2.446 240 Y HA 0.520 5.070 4.550 -0.000 0.000 0.345 240 Y C -0.488 175.410 175.900 -0.003 0.000 0.984 240 Y CA -0.646 57.456 58.100 0.003 0.000 1.058 240 Y CB 1.047 39.506 38.460 -0.001 0.000 1.220 240 Y HN 0.576 nan 8.280 nan 0.000 0.455 241 E N 5.088 125.043 120.200 -0.408 0.000 2.249 241 E HA 0.203 4.553 4.350 -0.000 0.000 0.280 241 E C -0.942 175.128 176.600 -0.884 0.000 1.016 241 E CA -0.609 55.506 56.400 -0.474 0.000 0.830 241 E CB 1.859 31.414 29.700 -0.242 0.000 1.081 241 E HN 0.549 nan 8.360 nan 0.000 0.395 242 L N 4.065 124.954 121.223 -0.558 0.000 2.777 242 L HA 0.138 4.477 4.340 -0.000 0.000 0.195 242 L C -1.130 175.602 176.870 -0.230 0.000 1.190 242 L CA -1.112 53.466 54.840 -0.438 0.000 0.933 242 L CB -0.450 41.504 42.059 -0.175 0.000 1.758 242 L HN 0.476 nan 8.230 nan 0.000 0.515 243 P HA -0.039 nan 4.420 nan 0.000 0.239 243 P C -0.682 176.593 177.300 -0.041 0.000 1.184 243 P CA 0.758 63.838 63.100 -0.035 0.000 0.760 243 P CB -0.112 31.596 31.700 0.013 0.000 0.884 244 D N -2.193 118.169 120.400 -0.063 0.000 2.758 244 D HA 0.144 4.784 4.640 -0.000 0.000 0.279 244 D C 0.941 177.191 176.300 -0.084 0.000 1.111 244 D CA -0.569 53.396 54.000 -0.058 0.000 1.109 244 D CB 0.495 41.271 40.800 -0.040 0.000 1.428 244 D HN -0.162 nan 8.370 nan 0.000 0.586 245 G N -0.895 107.865 108.800 -0.066 0.000 2.598 245 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.215 245 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.215 245 G C 0.817 175.673 174.900 -0.074 0.000 1.131 245 G CA 0.169 45.228 45.100 -0.068 0.000 0.785 245 G HN 0.506 nan 8.290 nan 0.000 0.539 246 Q N 0.776 120.533 119.800 -0.072 0.000 2.361 246 Q HA 0.304 4.644 4.340 -0.000 0.000 0.276 246 Q C 0.301 176.250 176.000 -0.084 0.000 1.022 246 Q CA -0.362 55.405 55.803 -0.060 0.000 0.898 246 Q CB 1.026 29.729 28.738 -0.058 0.000 1.246 246 Q HN 0.190 nan 8.270 nan 0.000 0.410 247 V N 1.529 121.423 119.914 -0.035 0.000 2.863 247 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 247 V C -0.339 175.735 176.094 -0.033 0.000 1.061 247 V CA -0.785 61.503 62.300 -0.020 0.000 1.024 247 V CB 1.337 33.181 31.823 0.034 0.000 1.049 247 V HN 0.717 nan 8.190 nan 0.000 0.471 248 I N 2.267 122.833 120.570 -0.006 0.000 2.493 248 I HA 0.361 4.531 4.170 -0.000 0.000 0.279 248 I C 0.233 176.445 176.117 0.159 0.000 1.045 248 I CA 0.230 61.478 61.300 -0.086 0.000 1.106 248 I CB 1.643 39.590 38.000 -0.090 0.000 1.216 248 I HN 0.968 nan 8.210 nan 0.000 0.459 249 T N 7.329 122.072 114.554 0.315 0.000 2.761 249 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 249 T C -0.322 174.549 174.700 0.284 0.000 0.934 249 T CA -0.144 62.107 62.100 0.251 0.000 1.091 249 T CB -0.123 68.864 68.868 0.198 0.000 0.896 249 T HN 0.245 nan 8.240 nan 0.000 0.515 250 I N 3.878 124.557 120.570 0.181 0.000 2.730 250 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 250 I C 0.816 177.001 176.117 0.112 0.000 1.089 250 I CA -0.723 60.672 61.300 0.159 0.000 1.041 250 I CB 1.431 39.500 38.000 0.115 0.000 1.235 250 I HN 0.854 nan 8.210 nan 0.000 0.423 251 G N 4.647 113.518 108.800 0.118 0.000 3.364 251 G HA2 0.003 3.963 3.960 -0.000 0.000 0.137 251 G HA3 0.003 3.963 3.960 -0.000 0.000 0.137 251 G C -0.532 174.496 174.900 0.213 0.000 1.298 251 G CA -0.357 44.818 45.100 0.125 0.000 1.341 251 G HN 0.580 nan 8.290 nan 0.000 0.718 252 N N 0.972 119.790 118.700 0.196 0.000 3.322 252 N HA 0.600 5.340 4.740 -0.000 0.000 0.290 252 N C -0.042 175.485 175.510 0.029 0.000 1.297 252 N CA -0.043 53.190 53.050 0.304 0.000 1.167 252 N CB 1.630 40.267 38.487 0.250 0.000 1.434 252 N HN 0.342 nan 8.380 nan 0.000 0.526 253 E N -0.306 119.861 120.200 -0.054 0.000 2.063 253 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 253 E C 1.188 177.774 176.600 -0.022 0.000 1.078 253 E CA -0.045 56.342 56.400 -0.021 0.000 1.828 253 E CB -0.440 29.301 29.700 0.069 0.000 3.457 253 E HN 0.231 nan 8.360 nan 0.000 1.008 254 R N 0.715 121.267 120.500 0.087 0.000 2.139 254 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 254 R C 1.792 178.169 176.300 0.127 0.000 1.145 254 R CA 2.177 58.336 56.100 0.099 0.000 0.976 254 R CB -0.292 30.081 30.300 0.122 0.000 0.866 254 R HN 0.324 nan 8.270 nan 0.000 0.449 255 F N -2.106 117.869 119.950 0.043 0.000 2.721 255 F HA 0.383 4.910 4.527 -0.000 0.000 0.301 255 F C 1.619 177.486 175.800 0.112 0.000 1.096 255 F CA -0.647 57.404 58.000 0.086 0.000 1.308 255 F CB 0.119 39.191 39.000 0.120 0.000 1.086 255 F HN -0.215 nan 8.300 nan 0.000 0.587 256 R N 0.806 121.024 120.500 -0.470 0.000 2.090 256 R HA -0.023 4.317 4.340 -0.000 0.000 0.219 256 R C 2.294 178.433 176.300 -0.268 0.000 1.100 256 R CA 1.340 57.245 56.100 -0.326 0.000 0.991 256 R CB -0.875 29.312 30.300 -0.187 0.000 0.893 256 R HN 0.555 nan 8.270 nan 0.000 0.443 257 C N 0.699 119.862 119.300 -0.227 0.000 2.385 257 C HA -0.055 4.405 4.460 -0.000 0.000 0.275 257 C C -0.494 174.197 174.990 -0.498 0.000 1.207 257 C CA 0.570 59.305 59.018 -0.472 0.000 1.760 257 C CB -1.818 25.827 27.740 -0.159 0.000 2.051 257 C HN 0.229 nan 8.230 nan 0.000 0.467 258 P HA -0.020 nan 4.420 nan 0.000 0.225 258 P C 1.541 178.814 177.300 -0.044 0.000 1.156 258 P CA 1.513 64.536 63.100 -0.129 0.000 0.787 258 P CB -0.172 31.448 31.700 -0.134 0.000 0.802 259 E N -0.061 120.048 120.200 -0.151 0.000 2.085 259 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 259 E C 1.583 178.125 176.600 -0.097 0.000 0.994 259 E CA 2.047 58.354 56.400 -0.154 0.000 0.801 259 E CB -1.422 28.055 29.700 -0.372 0.000 0.743 259 E HN 0.163 nan 8.360 nan 0.000 0.453 260 T N 0.965 115.392 114.554 -0.213 0.000 2.680 260 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 260 T C 1.754 176.440 174.700 -0.023 0.000 1.033 260 T CA 1.494 63.509 62.100 -0.141 0.000 1.152 260 T CB -0.517 68.175 68.868 -0.293 0.000 0.859 260 T HN 0.167 nan 8.240 nan 0.000 0.452 261 L N -0.103 121.131 121.223 0.018 0.000 2.191 261 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 261 L C 1.901 178.748 176.870 -0.039 0.000 1.103 261 L CA 1.405 56.253 54.840 0.013 0.000 0.769 261 L CB -0.680 41.416 42.059 0.062 0.000 0.908 261 L HN 0.205 nan 8.230 nan 0.000 0.438 262 F N -1.321 118.642 119.950 0.022 0.000 2.335 262 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 262 F C 1.328 177.224 175.800 0.161 0.000 1.091 262 F CA 0.493 58.561 58.000 0.113 0.000 1.399 262 F CB 0.212 39.226 39.000 0.024 0.000 1.067 262 F HN 0.103 nan 8.300 nan 0.000 0.520 263 Q N 0.036 119.954 119.800 0.196 0.000 3.662 263 Q HA 0.290 4.630 4.340 -0.000 0.000 0.237 263 Q C -2.727 173.311 176.000 0.063 0.000 0.895 263 Q CA -1.946 53.938 55.803 0.134 0.000 0.767 263 Q CB 0.746 29.579 28.738 0.159 0.000 1.469 263 Q HN -0.117 nan 8.270 nan 0.000 0.424 264 P HA 0.186 nan 4.420 nan 0.000 0.271 264 P C -0.981 176.359 177.300 0.067 0.000 1.220 264 P CA -0.074 63.054 63.100 0.047 0.000 0.768 264 P CB 1.474 33.186 31.700 0.019 0.000 0.848 265 S N 2.846 118.606 115.700 0.100 0.000 2.571 265 S HA 0.676 5.146 4.470 -0.000 0.000 0.284 265 S C -1.593 173.120 174.600 0.188 0.000 1.128 265 S CA -0.544 57.724 58.200 0.112 0.000 0.970 265 S CB 0.182 63.425 63.200 0.072 0.000 1.039 265 S HN 0.217 nan 8.310 nan 0.000 0.485 266 F N 4.142 124.096 119.950 0.007 0.000 2.538 266 F HA 0.595 5.122 4.527 -0.000 0.000 0.325 266 F C -0.005 175.796 175.800 0.003 0.000 1.066 266 F CA -1.321 56.682 58.000 0.005 0.000 0.946 266 F CB 1.262 40.261 39.000 -0.001 0.000 1.199 266 F HN 0.575 nan 8.300 nan 0.000 0.473 267 I N 4.442 124.504 120.570 -0.847 0.000 2.426 267 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 267 I C 0.494 176.166 176.117 -0.741 0.000 1.064 267 I CA 0.971 61.856 61.300 -0.692 0.000 2.047 267 I CB -1.064 36.589 38.000 -0.578 0.000 1.497 267 I HN 0.845 nan 8.210 nan 0.000 0.899 268 G N 5.218 113.838 108.800 -0.299 0.000 3.914 268 G HA2 0.087 4.047 3.960 -0.000 0.000 0.187 268 G HA3 0.087 4.047 3.960 -0.000 0.000 0.187 268 G C -0.044 174.943 174.900 0.145 0.000 0.927 268 G CA -0.455 44.646 45.100 0.000 0.000 0.893 268 G HN 0.331 nan 8.290 nan 0.000 0.354 269 M N 1.204 120.961 119.600 0.262 0.000 2.324 269 M HA 0.526 5.006 4.480 -0.000 0.000 0.288 269 M C -1.440 174.948 176.300 0.146 0.000 1.097 269 M CA -0.656 54.749 55.300 0.176 0.000 0.928 269 M CB 2.940 35.640 32.600 0.166 0.000 1.648 269 M HN 0.039 nan 8.290 nan 0.000 0.460 270 E N 1.133 121.379 120.200 0.076 0.000 2.354 270 E HA 0.240 4.590 4.350 -0.000 0.000 0.269 270 E C -0.493 176.131 176.600 0.039 0.000 1.036 270 E CA 0.347 56.780 56.400 0.055 0.000 0.876 270 E CB 1.113 30.831 29.700 0.029 0.000 1.009 270 E HN 0.480 nan 8.360 nan 0.000 0.416 271 S N 2.971 118.689 115.700 0.029 0.000 2.078 271 S HA 0.450 4.920 4.470 -0.000 0.000 0.168 271 S C -0.667 173.912 174.600 -0.035 0.000 1.542 271 S CA -0.284 57.911 58.200 -0.007 0.000 1.223 271 S CB -0.454 62.740 63.200 -0.009 0.000 1.152 271 S HN 0.647 nan 8.310 nan 0.000 0.452 272 A N 1.912 124.701 122.820 -0.051 0.000 2.589 272 A HA 0.391 4.711 4.320 -0.000 0.000 0.259 272 A C 0.816 178.313 177.584 -0.145 0.000 1.000 272 A CA 0.724 52.698 52.037 -0.105 0.000 0.847 272 A CB -0.505 18.431 19.000 -0.107 0.000 0.885 272 A HN 0.847 nan 8.150 nan 0.000 0.508 273 G N 2.149 110.843 108.800 -0.178 0.000 2.544 273 G HA2 0.544 4.504 3.960 -0.000 0.000 0.313 273 G HA3 0.544 4.504 3.960 -0.000 0.000 0.313 273 G C 0.570 175.336 174.900 -0.223 0.000 1.316 273 G CA -0.082 44.922 45.100 -0.160 0.000 0.944 273 G HN 0.841 nan 8.290 nan 0.000 0.489 274 I N 1.154 121.571 120.570 -0.256 0.000 4.773 274 I HA -0.395 3.775 4.170 -0.000 0.000 0.042 274 I C 2.389 178.420 176.117 -0.144 0.000 0.630 274 I CA 2.651 63.769 61.300 -0.304 0.000 0.606 274 I CB -1.736 35.820 38.000 -0.740 0.000 0.584 274 I HN 0.847 nan 8.210 nan 0.000 0.154 275 H N 1.909 120.884 119.070 -0.158 0.000 2.261 275 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 275 H C 1.866 177.234 175.328 0.066 0.000 1.067 275 H CA 1.936 57.993 56.048 0.015 0.000 1.297 275 H CB -0.830 29.020 29.762 0.147 0.000 1.377 275 H HN 0.544 nan 8.280 nan 0.000 0.492 276 E N 0.675 120.738 120.200 -0.228 0.000 2.085 276 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 276 E C 2.290 178.898 176.600 0.014 0.000 0.994 276 E CA 2.007 58.378 56.400 -0.047 0.000 0.801 276 E CB -0.415 29.206 29.700 -0.132 0.000 0.743 276 E HN 0.538 nan 8.360 nan 0.000 0.453 277 T N 0.070 114.581 114.554 -0.071 0.000 2.962 277 T HA -0.084 4.265 4.350 -0.000 0.000 0.270 277 T C 1.714 176.392 174.700 -0.036 0.000 1.088 277 T CA 1.479 63.542 62.100 -0.062 0.000 1.127 277 T CB -0.293 68.515 68.868 -0.101 0.000 0.883 277 T HN 0.219 nan 8.240 nan 0.000 0.493 278 T N 1.041 115.593 114.554 -0.003 0.000 2.732 278 T HA -0.053 4.297 4.350 -0.000 0.000 0.261 278 T C 1.595 176.326 174.700 0.052 0.000 1.040 278 T CA 0.773 62.876 62.100 0.006 0.000 1.145 278 T CB -0.516 68.366 68.868 0.022 0.000 0.866 278 T HN 0.345 nan 8.240 nan 0.000 0.427 279 Y N 3.101 123.394 120.300 -0.012 0.000 2.102 279 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 279 Y C 1.747 177.644 175.900 -0.005 0.000 1.178 279 Y CA 1.479 59.595 58.100 0.027 0.000 1.146 279 Y CB -1.061 37.446 38.460 0.078 0.000 0.968 279 Y HN 0.342 nan 8.280 nan 0.000 0.504 280 N N -1.101 117.529 118.700 -0.118 0.000 2.515 280 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 280 N C 1.848 177.281 175.510 -0.128 0.000 1.109 280 N CA 0.578 53.507 53.050 -0.203 0.000 0.903 280 N CB -0.050 38.354 38.487 -0.138 0.000 0.969 280 N HN 0.187 nan 8.380 nan 0.000 0.450 281 S N 1.011 116.653 115.700 -0.096 0.000 2.371 281 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 281 S C 1.774 176.303 174.600 -0.119 0.000 1.036 281 S CA 0.347 58.488 58.200 -0.098 0.000 0.965 281 S CB 0.008 63.155 63.200 -0.089 0.000 0.845 281 S HN 0.182 nan 8.310 nan 0.000 0.475 282 I N 1.070 121.556 120.570 -0.141 0.000 2.315 282 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 282 I C 2.474 178.520 176.117 -0.118 0.000 1.117 282 I CA 1.153 62.345 61.300 -0.181 0.000 1.404 282 I CB -0.287 37.496 38.000 -0.362 0.000 1.071 282 I HN 0.367 nan 8.210 nan 0.000 0.419 283 M N 0.968 120.491 119.600 -0.129 0.000 2.296 283 M HA -0.139 4.341 4.480 -0.000 0.000 0.265 283 M C 1.906 178.155 176.300 -0.085 0.000 1.064 283 M CA 1.780 57.005 55.300 -0.125 0.000 1.109 283 M CB -0.317 32.099 32.600 -0.306 0.000 1.396 283 M HN -0.160 nan 8.290 nan 0.000 0.430 284 K N -0.696 119.659 120.400 -0.075 0.000 2.365 284 K HA 0.036 4.355 4.320 -0.000 0.000 0.199 284 K C 0.326 176.975 176.600 0.082 0.000 1.045 284 K CA 0.164 56.448 56.287 -0.004 0.000 0.962 284 K CB -0.228 32.274 32.500 0.003 0.000 0.759 284 K HN 0.387 nan 8.250 nan 0.000 0.469 285 C N 0.339 119.649 119.300 0.017 0.000 2.641 285 C HA 0.133 4.593 4.460 -0.000 0.000 0.318 285 C C 0.992 175.988 174.990 0.010 0.000 1.490 285 C CA -1.176 57.859 59.018 0.028 0.000 2.260 285 C CB 0.534 28.236 27.740 -0.063 0.000 2.103 285 C HN 0.489 nan 8.230 nan 0.000 0.641 286 D N -1.078 119.316 120.400 -0.010 0.000 2.411 286 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 286 D C 1.107 177.383 176.300 -0.041 0.000 1.201 286 D CA -0.337 53.647 54.000 -0.027 0.000 0.996 286 D CB 0.461 41.238 40.800 -0.039 0.000 1.101 286 D HN 0.484 nan 8.370 nan 0.000 0.504 287 I N -1.848 118.705 120.570 -0.027 0.000 2.296 287 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 287 I C 1.239 177.345 176.117 -0.017 0.000 1.087 287 I CA 0.565 61.861 61.300 -0.007 0.000 1.393 287 I CB -0.315 37.689 38.000 0.006 0.000 1.093 287 I HN 0.273 nan 8.210 nan 0.000 0.421 288 D N 1.859 122.236 120.400 -0.039 0.000 2.264 288 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 288 D C 2.280 178.521 176.300 -0.098 0.000 0.966 288 D CA 1.835 55.810 54.000 -0.042 0.000 0.864 288 D CB 0.144 40.925 40.800 -0.031 0.000 0.933 288 D HN 0.662 nan 8.370 nan 0.000 0.499 289 I N -1.859 118.593 120.570 -0.198 0.000 3.059 289 I HA 0.002 4.172 4.170 -0.000 0.000 0.270 289 I C 2.131 178.151 176.117 -0.162 0.000 1.238 289 I CA 0.219 61.304 61.300 -0.359 0.000 1.478 289 I CB -0.031 37.518 38.000 -0.753 0.000 1.097 289 I HN -0.261 nan 8.210 nan 0.000 0.455 290 R N 2.485 122.954 120.500 -0.051 0.000 2.105 290 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 290 R C 2.264 178.669 176.300 0.174 0.000 1.135 290 R CA 2.154 58.283 56.100 0.049 0.000 0.967 290 R CB -0.381 30.009 30.300 0.151 0.000 0.861 290 R HN 0.602 nan 8.270 nan 0.000 0.442 291 K N 0.576 121.064 120.400 0.147 0.000 2.063 291 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 291 K C 1.182 177.865 176.600 0.139 0.000 1.048 291 K CA 2.004 58.388 56.287 0.161 0.000 0.928 291 K CB -0.170 32.386 32.500 0.092 0.000 0.713 291 K HN 0.154 nan 8.250 nan 0.000 0.442 292 D N 0.517 120.972 120.400 0.091 0.000 2.289 292 D HA -0.039 4.601 4.640 -0.000 0.000 0.207 292 D C 1.844 178.196 176.300 0.086 0.000 0.966 292 D CA 0.654 54.718 54.000 0.107 0.000 0.868 292 D CB 0.068 40.968 40.800 0.167 0.000 0.943 292 D HN 0.118 nan 8.370 nan 0.000 0.514 293 L N 0.029 121.270 121.223 0.031 0.000 2.068 293 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 293 L C 2.212 179.044 176.870 -0.064 0.000 1.076 293 L CA 1.222 56.032 54.840 -0.050 0.000 0.753 293 L CB -0.916 41.051 42.059 -0.154 0.000 0.910 293 L HN -0.027 nan 8.230 nan 0.000 0.439 294 Y N -0.307 120.014 120.300 0.035 0.000 2.181 294 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 294 Y C 2.503 178.423 175.900 0.033 0.000 1.146 294 Y CA 1.311 59.433 58.100 0.037 0.000 1.164 294 Y CB -0.843 37.639 38.460 0.036 0.000 0.982 294 Y HN 0.149 nan 8.280 nan 0.000 0.515 295 A N -0.239 122.696 122.820 0.192 0.000 1.972 295 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 295 A C 0.727 178.361 177.584 0.084 0.000 1.169 295 A CA 1.430 53.538 52.037 0.118 0.000 0.635 295 A CB -0.397 18.659 19.000 0.093 0.000 0.810 295 A HN 0.383 nan 8.150 nan 0.000 0.446 296 N N 0.600 119.343 118.700 0.072 0.000 2.904 296 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 296 N C -1.370 174.154 175.510 0.024 0.000 1.363 296 N CA -0.121 52.956 53.050 0.046 0.000 0.856 296 N CB 0.337 38.853 38.487 0.048 0.000 1.166 296 N HN 0.533 nan 8.380 nan 0.000 0.499 297 N N 0.583 119.298 118.700 0.026 0.000 2.424 297 N HA 0.403 5.143 4.740 -0.000 0.000 0.271 297 N C -0.937 174.581 175.510 0.013 0.000 0.985 297 N CA -0.484 52.572 53.050 0.009 0.000 0.921 297 N CB 1.218 39.722 38.487 0.028 0.000 1.149 297 N HN -0.104 nan 8.380 nan 0.000 0.492 298 V N 3.460 123.374 119.914 0.001 0.000 2.994 298 V HA 0.557 4.677 4.120 -0.000 0.000 0.318 298 V C -0.043 176.047 176.094 -0.007 0.000 1.085 298 V CA -0.703 61.597 62.300 0.000 0.000 0.998 298 V CB 1.938 33.760 31.823 -0.002 0.000 1.063 298 V HN 0.687 nan 8.190 nan 0.000 0.447 299 M N 2.611 122.205 119.600 -0.010 0.000 2.393 299 M HA 0.614 5.094 4.480 -0.000 0.000 0.299 299 M C -0.793 175.491 176.300 -0.027 0.000 1.103 299 M CA -0.319 54.968 55.300 -0.023 0.000 0.910 299 M CB 2.415 35.000 32.600 -0.026 0.000 1.659 299 M HN 0.807 nan 8.290 nan 0.000 0.445 300 S N 0.890 116.570 115.700 -0.033 0.000 2.595 300 S HA 1.042 5.511 4.470 -0.000 0.000 0.281 300 S C -0.400 174.164 174.600 -0.060 0.000 1.117 300 S CA -0.381 57.796 58.200 -0.038 0.000 0.873 300 S CB 2.438 65.630 63.200 -0.014 0.000 1.108 300 S HN 1.315 nan 8.310 nan 0.000 0.477 301 G N -0.392 108.359 108.800 -0.081 0.000 2.465 301 G HA2 0.416 4.376 3.960 -0.000 0.000 0.681 301 G HA3 0.416 4.376 3.960 -0.000 0.000 0.681 301 G C 0.519 175.319 174.900 -0.166 0.000 1.340 301 G CA -0.104 44.933 45.100 -0.106 0.000 0.884 301 G HN 1.477 nan 8.290 nan 0.000 0.650 302 G N -0.501 108.194 108.800 -0.176 0.000 2.446 302 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 302 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 302 G C 1.737 176.447 174.900 -0.318 0.000 1.168 302 G CA 2.383 47.356 45.100 -0.210 0.000 0.771 302 G HN 1.250 nan 8.290 nan 0.000 0.551 303 T N 0.704 115.045 114.554 -0.354 0.000 3.072 303 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 303 T C 2.486 176.726 174.700 -0.766 0.000 1.127 303 T CA 1.678 63.392 62.100 -0.643 0.000 1.107 303 T CB -0.315 68.354 68.868 -0.331 0.000 0.910 303 T HN 0.549 nan 8.240 nan 0.000 0.513 304 T N -0.614 113.691 114.554 -0.416 0.000 3.148 304 T HA 0.211 4.561 4.350 -0.000 0.000 0.253 304 T C 1.386 175.931 174.700 -0.258 0.000 1.134 304 T CA 0.105 62.032 62.100 -0.289 0.000 1.051 304 T CB -0.400 68.378 68.868 -0.150 0.000 0.959 304 T HN 0.288 nan 8.240 nan 0.000 0.525 305 M N 1.044 120.437 119.600 -0.344 0.000 2.639 305 M HA 0.249 4.728 4.480 -0.000 0.000 0.220 305 M C -0.726 175.534 176.300 -0.066 0.000 1.155 305 M CA -0.107 55.081 55.300 -0.185 0.000 1.003 305 M CB -0.227 32.282 32.600 -0.152 0.000 1.725 305 M HN 0.201 nan 8.290 nan 0.000 0.489 306 Y N 0.776 121.042 120.300 -0.058 0.000 2.319 306 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 306 Y C -2.003 173.792 175.900 -0.176 0.000 1.133 306 Y CA -3.459 54.589 58.100 -0.088 0.000 1.265 306 Y CB -0.491 37.941 38.460 -0.047 0.000 1.218 306 Y HN -0.014 nan 8.280 nan 0.000 0.508 307 P HA 0.171 nan 4.420 nan 0.000 0.264 307 P C 0.661 177.614 177.300 -0.579 0.000 1.236 307 P CA 1.210 64.028 63.100 -0.470 0.000 0.811 307 P CB 0.191 31.420 31.700 -0.785 0.000 0.840 308 G N 3.258 111.910 108.800 -0.246 0.000 2.738 308 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 308 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 308 G C 0.856 175.731 174.900 -0.041 0.000 1.001 308 G CA 0.016 45.032 45.100 -0.141 0.000 0.759 308 G HN 0.510 nan 8.290 nan 0.000 0.494 309 I N 1.531 122.114 120.570 0.021 0.000 2.454 309 I HA 0.131 4.301 4.170 -0.000 0.000 0.254 309 I C 2.773 178.960 176.117 0.117 0.000 1.156 309 I CA 2.034 63.409 61.300 0.125 0.000 1.433 309 I CB 0.013 38.123 38.000 0.183 0.000 1.082 309 I HN 0.321 nan 8.210 nan 0.000 0.432 310 A N 0.566 123.417 122.820 0.052 0.000 1.873 310 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 310 A C 1.895 179.500 177.584 0.034 0.000 1.186 310 A CA 1.904 53.969 52.037 0.047 0.000 0.616 310 A CB -0.667 18.345 19.000 0.019 0.000 0.823 310 A HN 0.455 nan 8.150 nan 0.000 0.442 311 D N -0.467 119.936 120.400 0.004 0.000 2.117 311 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 311 D C 2.024 178.306 176.300 -0.029 0.000 0.987 311 D CA 1.526 55.520 54.000 -0.010 0.000 0.829 311 D CB -0.382 40.405 40.800 -0.022 0.000 0.961 311 D HN 0.350 nan 8.370 nan 0.000 0.460 312 R N 0.471 120.934 120.500 -0.062 0.000 2.088 312 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 312 R C 2.213 178.466 176.300 -0.080 0.000 1.136 312 R CA 1.166 57.164 56.100 -0.171 0.000 0.926 312 R CB -0.668 29.410 30.300 -0.370 0.000 0.837 312 R HN 0.009 nan 8.270 nan 0.000 0.429 313 M N 0.544 120.215 119.600 0.119 0.000 2.108 313 M HA -0.241 4.239 4.480 -0.000 0.000 0.257 313 M C 2.166 178.533 176.300 0.110 0.000 1.071 313 M CA 1.917 57.348 55.300 0.218 0.000 1.093 313 M CB -1.067 31.668 32.600 0.226 0.000 1.345 313 M HN 0.259 nan 8.290 nan 0.000 0.403 314 Q N 1.129 120.966 119.800 0.061 0.000 2.061 314 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 314 Q C 1.850 177.862 176.000 0.020 0.000 0.984 314 Q CA 2.552 58.379 55.803 0.039 0.000 0.846 314 Q CB -0.310 28.442 28.738 0.023 0.000 0.902 314 Q HN 0.686 nan 8.270 nan 0.000 0.421 315 K N -0.994 119.403 120.400 -0.004 0.000 2.031 315 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 315 K C 2.030 178.624 176.600 -0.010 0.000 1.049 315 K CA 1.423 57.700 56.287 -0.018 0.000 0.939 315 K CB -0.324 32.152 32.500 -0.040 0.000 0.717 315 K HN 0.027 nan 8.250 nan 0.000 0.438 316 E N 1.543 121.740 120.200 -0.006 0.000 2.028 316 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 316 E C 2.018 178.660 176.600 0.069 0.000 0.988 316 E CA 1.763 58.163 56.400 0.001 0.000 0.799 316 E CB -0.197 29.501 29.700 -0.003 0.000 0.755 316 E HN 0.581 nan 8.360 nan 0.000 0.447 317 I N -2.014 118.626 120.570 0.117 0.000 2.676 317 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 317 I C 1.642 177.787 176.117 0.047 0.000 1.194 317 I CA 1.305 62.680 61.300 0.125 0.000 1.473 317 I CB -0.484 37.622 38.000 0.176 0.000 1.096 317 I HN -0.084 nan 8.210 nan 0.000 0.443 318 T N 1.448 116.014 114.554 0.020 0.000 2.942 318 T HA 0.122 4.472 4.350 -0.000 0.000 0.265 318 T C 2.195 176.859 174.700 -0.059 0.000 1.062 318 T CA 1.223 63.304 62.100 -0.031 0.000 1.139 318 T CB -0.155 68.700 68.868 -0.021 0.000 0.883 318 T HN 0.548 nan 8.240 nan 0.000 0.468 319 A N 1.372 124.169 122.820 -0.038 0.000 1.972 319 A HA 0.042 4.361 4.320 -0.000 0.000 0.219 319 A C 2.196 179.732 177.584 -0.080 0.000 1.169 319 A CA 1.128 53.138 52.037 -0.044 0.000 0.635 319 A CB -0.713 18.276 19.000 -0.018 0.000 0.810 319 A HN 0.490 nan 8.150 nan 0.000 0.446 320 L N -0.921 120.237 121.223 -0.107 0.000 2.209 320 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 320 L C 1.617 178.186 176.870 -0.501 0.000 1.094 320 L CA 0.174 54.855 54.840 -0.267 0.000 0.790 320 L CB -0.525 41.395 42.059 -0.231 0.000 0.932 320 L HN 0.363 nan 8.230 nan 0.000 0.447 321 A N 1.197 123.821 122.820 -0.327 0.000 2.445 321 A HA 0.326 4.646 4.320 -0.000 0.000 0.242 321 A C -2.027 175.405 177.584 -0.254 0.000 1.075 321 A CA -1.046 50.797 52.037 -0.324 0.000 0.777 321 A CB -0.601 18.226 19.000 -0.288 0.000 1.013 321 A HN 0.002 nan 8.150 nan 0.000 0.493 322 P HA 0.020 nan 4.420 nan 0.000 0.263 322 P C 0.718 177.923 177.300 -0.158 0.000 1.195 322 P CA 0.235 63.264 63.100 -0.118 0.000 0.762 322 P CB 1.149 32.826 31.700 -0.039 0.000 0.799 323 S N 2.866 118.503 115.700 -0.105 0.000 2.400 323 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 323 S C 1.646 176.187 174.600 -0.097 0.000 1.025 323 S CA 2.084 60.226 58.200 -0.096 0.000 0.993 323 S CB -0.734 62.429 63.200 -0.061 0.000 0.808 323 S HN 0.697 nan 8.310 nan 0.000 0.478 324 T N -0.310 114.191 114.554 -0.088 0.000 3.085 324 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 324 T C 0.725 175.367 174.700 -0.097 0.000 1.127 324 T CA 0.137 62.193 62.100 -0.073 0.000 1.103 324 T CB -0.252 68.588 68.868 -0.046 0.000 0.921 324 T HN 0.151 nan 8.240 nan 0.000 0.510 325 M N 2.152 121.646 119.600 -0.177 0.000 2.200 325 M HA 0.381 4.861 4.480 -0.000 0.000 0.355 325 M C 0.297 176.488 176.300 -0.182 0.000 1.283 325 M CA -0.413 54.742 55.300 -0.241 0.000 1.124 325 M CB 0.643 32.883 32.600 -0.601 0.000 1.625 325 M HN -0.014 nan 8.290 nan 0.000 0.463 326 K N 4.413 124.770 120.400 -0.073 0.000 2.211 326 K HA 0.594 4.913 4.320 -0.000 0.000 0.275 326 K C -1.042 175.588 176.600 0.050 0.000 1.024 326 K CA -0.301 55.977 56.287 -0.015 0.000 0.887 326 K CB 0.657 33.163 32.500 0.010 0.000 1.084 326 K HN 0.679 nan 8.250 nan 0.000 0.463 327 I N 2.970 123.572 120.570 0.052 0.000 2.603 327 I HA 0.429 4.599 4.170 -0.000 0.000 0.300 327 I C -0.114 176.048 176.117 0.076 0.000 1.017 327 I CA -0.814 60.555 61.300 0.115 0.000 1.098 327 I CB 1.986 40.067 38.000 0.135 0.000 1.279 327 I HN 0.332 nan 8.210 nan 0.000 0.437 328 K N 5.937 126.385 120.400 0.079 0.000 2.571 328 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 328 K C -1.488 175.143 176.600 0.052 0.000 0.956 328 K CA -0.618 55.702 56.287 0.055 0.000 0.822 328 K CB 1.910 34.435 32.500 0.041 0.000 1.286 328 K HN 0.406 nan 8.250 nan 0.000 0.439 329 I N 3.875 124.473 120.570 0.046 0.000 2.779 329 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 329 I C 0.438 176.571 176.117 0.026 0.000 1.134 329 I CA -0.456 60.868 61.300 0.039 0.000 1.398 329 I CB 0.239 38.264 38.000 0.041 0.000 1.404 329 I HN 0.487 nan 8.210 nan 0.000 0.587 330 I N 4.002 124.584 120.570 0.019 0.000 2.428 330 I HA 0.354 4.524 4.170 -0.000 0.000 0.279 330 I C 0.240 176.361 176.117 0.005 0.000 1.040 330 I CA 0.028 61.335 61.300 0.011 0.000 1.171 330 I CB 1.247 39.251 38.000 0.008 0.000 1.312 330 I HN 0.599 nan 8.210 nan 0.000 0.470 331 A N 7.460 130.282 122.820 0.003 0.000 3.047 331 A HA 0.746 5.066 4.320 -0.000 0.000 0.337 331 A C -2.415 175.164 177.584 -0.008 0.000 1.143 331 A CA -1.295 50.740 52.037 -0.004 0.000 0.905 331 A CB -0.596 18.403 19.000 -0.001 0.000 1.088 331 A HN 0.374 nan 8.150 nan 0.000 0.488 332 P HA 0.108 nan 4.420 nan 0.000 0.270 332 P C -1.556 175.741 177.300 -0.005 0.000 1.227 332 P CA -0.969 62.129 63.100 -0.004 0.000 0.788 332 P CB 0.548 32.247 31.700 -0.002 0.000 0.926 333 P HA -0.195 nan 4.420 nan 0.000 0.214 333 P C 0.627 177.930 177.300 0.004 0.000 1.163 333 P CA 1.788 64.890 63.100 0.002 0.000 0.883 333 P CB -0.120 31.586 31.700 0.010 0.000 0.788 334 E N 0.684 120.898 120.200 0.023 0.000 2.438 334 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 334 E C 1.285 177.895 176.600 0.017 0.000 1.110 334 E CA 0.037 56.464 56.400 0.045 0.000 0.893 334 E CB -1.395 28.369 29.700 0.106 0.000 0.990 334 E HN 0.448 nan 8.360 nan 0.000 0.490 335 R N 1.990 122.478 120.500 -0.019 0.000 2.514 335 R HA -0.014 4.326 4.340 -0.000 0.000 0.216 335 R C 0.809 177.059 176.300 -0.083 0.000 1.295 335 R CA 0.626 56.705 56.100 -0.034 0.000 1.246 335 R CB -0.463 29.815 30.300 -0.037 0.000 1.057 335 R HN 0.314 nan 8.270 nan 0.000 0.490 336 K N -1.668 118.642 120.400 -0.150 0.000 2.402 336 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 336 K C -0.116 176.320 176.600 -0.274 0.000 1.056 336 K CA -0.323 55.814 56.287 -0.251 0.000 1.069 336 K CB 0.410 32.683 32.500 -0.378 0.000 0.888 336 K HN 0.132 nan 8.250 nan 0.000 0.546 337 Y N 1.212 121.527 120.300 0.025 0.000 2.563 337 Y HA 0.154 4.704 4.550 -0.000 0.000 0.250 337 Y C 1.976 177.952 175.900 0.126 0.000 1.126 337 Y CA -0.490 57.650 58.100 0.067 0.000 1.231 337 Y CB 0.985 39.483 38.460 0.063 0.000 1.288 337 Y HN 0.211 nan 8.280 nan 0.000 0.537 338 S N -1.102 114.723 115.700 0.207 0.000 2.399 338 S HA -0.152 4.317 4.470 -0.000 0.000 0.231 338 S C 1.883 176.570 174.600 0.146 0.000 1.022 338 S CA 1.424 59.716 58.200 0.154 0.000 0.983 338 S CB -1.022 62.225 63.200 0.078 0.000 0.803 338 S HN 0.133 nan 8.310 nan 0.000 0.480 339 V N -0.070 119.932 119.914 0.147 0.000 2.380 339 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 339 V C 2.124 178.317 176.094 0.165 0.000 1.063 339 V CA 2.095 64.472 62.300 0.129 0.000 1.055 339 V CB -1.101 30.790 31.823 0.113 0.000 0.657 339 V HN 0.789 nan 8.190 nan 0.000 0.455 340 W N 0.120 121.457 121.300 0.062 0.000 2.539 340 W HA 0.077 4.737 4.660 -0.000 0.000 0.281 340 W C 2.159 178.695 176.519 0.029 0.000 1.220 340 W CA 0.775 58.142 57.345 0.036 0.000 1.332 340 W CB -0.054 29.413 29.460 0.012 0.000 1.095 340 W HN 0.142 nan 8.180 nan 0.000 0.571 341 I N 0.869 121.580 120.570 0.235 0.000 2.163 341 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 341 I C 2.642 178.711 176.117 -0.079 0.000 1.085 341 I CA 1.723 63.066 61.300 0.071 0.000 1.347 341 I CB -1.328 36.774 38.000 0.171 0.000 1.044 341 I HN 0.178 nan 8.210 nan 0.000 0.408 342 G N 0.589 109.390 108.800 0.001 0.000 2.469 342 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 342 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 342 G C 1.693 176.597 174.900 0.007 0.000 1.150 342 G CA 0.965 46.117 45.100 0.087 0.000 0.763 342 G HN 0.513 nan 8.290 nan 0.000 0.561 343 G N 0.404 109.103 108.800 -0.169 0.000 2.480 343 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 343 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 343 G C 2.086 176.715 174.900 -0.451 0.000 1.200 343 G CA 1.682 46.598 45.100 -0.307 0.000 0.782 343 G HN 0.488 nan 8.290 nan 0.000 0.554 344 S N 0.317 115.594 115.700 -0.705 0.000 2.365 344 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 344 S C 2.439 176.835 174.600 -0.340 0.000 1.039 344 S CA 1.509 59.331 58.200 -0.629 0.000 1.033 344 S CB -0.335 62.318 63.200 -0.912 0.000 0.887 344 S HN 0.371 nan 8.310 nan 0.000 0.447 345 I N 0.739 121.165 120.570 -0.240 0.000 2.394 345 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 345 I C 2.246 178.274 176.117 -0.147 0.000 1.136 345 I CA 0.681 61.906 61.300 -0.126 0.000 1.425 345 I CB -0.306 37.645 38.000 -0.081 0.000 1.079 345 I HN 0.301 nan 8.210 nan 0.000 0.425 346 L N 0.915 121.978 121.223 -0.266 0.000 2.141 346 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 346 L C 2.480 178.595 176.870 -1.259 0.000 1.094 346 L CA 1.786 56.187 54.840 -0.732 0.000 0.763 346 L CB -0.552 41.002 42.059 -0.841 0.000 0.908 346 L HN 0.171 nan 8.230 nan 0.000 0.437 347 A N -2.036 120.278 122.820 -0.844 0.000 1.874 347 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 347 A C 1.916 179.294 177.584 -0.344 0.000 1.189 347 A CA 1.112 52.750 52.037 -0.665 0.000 0.615 347 A CB -0.673 18.202 19.000 -0.208 0.000 0.830 347 A HN 0.327 nan 8.150 nan 0.000 0.443 348 S N 0.049 115.618 115.700 -0.218 0.000 3.544 348 S HA 0.349 4.819 4.470 -0.000 0.000 0.227 348 S C -0.500 174.018 174.600 -0.136 0.000 1.387 348 S CA -0.040 58.093 58.200 -0.111 0.000 1.182 348 S CB -1.055 62.112 63.200 -0.055 0.000 1.243 348 S HN 0.355 nan 8.310 nan 0.000 0.467 349 L N 1.101 122.205 121.223 -0.197 0.000 2.349 349 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 349 L C 0.931 177.762 176.870 -0.065 0.000 0.996 349 L CA 0.111 54.861 54.840 -0.150 0.000 0.825 349 L CB 1.473 43.372 42.059 -0.265 0.000 1.243 349 L HN 0.114 nan 8.230 nan 0.000 0.412 350 S N 1.042 116.724 115.700 -0.030 0.000 2.440 350 S HA -0.143 4.326 4.470 -0.000 0.000 0.238 350 S C 1.366 175.968 174.600 0.003 0.000 1.010 350 S CA 1.715 59.913 58.200 -0.003 0.000 0.972 350 S CB -0.349 62.849 63.200 -0.002 0.000 0.774 350 S HN 0.894 nan 8.310 nan 0.000 0.501 351 T N 1.144 115.696 114.554 -0.003 0.000 2.985 351 T HA 0.096 4.445 4.350 -0.000 0.000 0.266 351 T C 1.247 175.943 174.700 -0.006 0.000 1.076 351 T CA 0.356 62.454 62.100 -0.003 0.000 1.135 351 T CB -0.328 68.536 68.868 -0.007 0.000 0.890 351 T HN 0.364 nan 8.240 nan 0.000 0.480 352 F N 2.333 122.132 119.950 -0.253 0.000 2.408 352 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 352 F C 2.334 177.857 175.800 -0.461 0.000 1.090 352 F CA 0.403 58.140 58.000 -0.439 0.000 1.427 352 F CB -0.335 38.279 39.000 -0.644 0.000 1.070 352 F HN 0.039 nan 8.300 nan 0.000 0.549 353 Q N 0.241 119.942 119.800 -0.165 0.000 2.234 353 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 353 Q C 1.914 177.895 176.000 -0.030 0.000 0.980 353 Q CA 1.606 57.410 55.803 0.003 0.000 0.869 353 Q CB -0.305 28.489 28.738 0.095 0.000 0.912 353 Q HN 0.353 nan 8.270 nan 0.000 0.436 354 Q N -0.941 118.795 119.800 -0.106 0.000 2.046 354 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 354 Q C 1.724 177.632 176.000 -0.154 0.000 0.975 354 Q CA 1.253 57.000 55.803 -0.093 0.000 0.836 354 Q CB -0.187 28.504 28.738 -0.078 0.000 0.896 354 Q HN 0.452 nan 8.270 nan 0.000 0.428 355 M N -1.571 117.802 119.600 -0.379 0.000 2.514 355 M HA 0.022 4.502 4.480 -0.000 0.000 0.258 355 M C 0.251 176.287 176.300 -0.440 0.000 1.119 355 M CA -0.179 54.843 55.300 -0.464 0.000 1.111 355 M CB -0.716 31.461 32.600 -0.706 0.000 1.390 355 M HN 0.162 nan 8.290 nan 0.000 0.475 356 W N 2.055 122.986 121.300 -0.616 0.000 2.477 356 W HA -0.064 4.596 4.660 -0.000 0.000 0.339 356 W C 0.225 176.702 176.519 -0.070 0.000 1.195 356 W CA -0.513 56.644 57.345 -0.313 0.000 1.324 356 W CB 0.358 29.707 29.460 -0.186 0.000 1.170 356 W HN -0.021 nan 8.180 nan 0.000 0.570 357 I N 3.549 124.350 120.570 0.386 0.000 2.353 357 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 357 I C 0.617 176.890 176.117 0.259 0.000 0.992 357 I CA -0.486 60.980 61.300 0.278 0.000 1.268 357 I CB 0.362 38.553 38.000 0.320 0.000 1.387 357 I HN 0.318 nan 8.210 nan 0.000 0.478 358 T N 1.834 116.480 114.554 0.152 0.000 2.940 358 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 358 T C 1.078 175.745 174.700 -0.055 0.000 1.045 358 T CA -0.744 61.413 62.100 0.095 0.000 1.018 358 T CB 1.992 70.870 68.868 0.016 0.000 1.151 358 T HN 0.579 nan 8.240 nan 0.000 0.529 359 K N 0.685 121.100 120.400 0.026 0.000 2.137 359 K HA -0.346 3.974 4.320 -0.000 0.000 0.216 359 K C 2.109 178.621 176.600 -0.148 0.000 1.052 359 K CA 2.401 58.637 56.287 -0.085 0.000 0.939 359 K CB -0.760 31.758 32.500 0.030 0.000 0.724 359 K HN 0.694 nan 8.250 nan 0.000 0.465 360 Q N 0.426 120.174 119.800 -0.087 0.000 2.061 360 Q HA -0.074 4.266 4.340 -0.000 0.000 0.195 360 Q C 2.107 178.050 176.000 -0.095 0.000 0.967 360 Q CA 1.162 56.921 55.803 -0.073 0.000 0.829 360 Q CB 0.052 28.763 28.738 -0.045 0.000 0.900 360 Q HN 0.550 nan 8.270 nan 0.000 0.450 361 E N -0.334 119.817 120.200 -0.082 0.000 2.171 361 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 361 E C 1.702 178.229 176.600 -0.122 0.000 0.997 361 E CA 1.282 57.638 56.400 -0.075 0.000 0.810 361 E CB -0.193 29.491 29.700 -0.026 0.000 0.738 361 E HN 0.385 nan 8.360 nan 0.000 0.467 362 Y N 1.951 122.051 120.300 -0.333 0.000 2.200 362 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 362 Y C 1.732 177.472 175.900 -0.266 0.000 1.137 362 Y CA 1.649 59.500 58.100 -0.416 0.000 1.163 362 Y CB 0.071 37.954 38.460 -0.963 0.000 0.988 362 Y HN -0.035 nan 8.280 nan 0.000 0.518 363 D N -0.224 120.015 120.400 -0.268 0.000 2.149 363 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 363 D C 1.930 178.097 176.300 -0.222 0.000 0.972 363 D CA 1.385 55.245 54.000 -0.233 0.000 0.835 363 D CB -0.173 40.562 40.800 -0.109 0.000 0.966 363 D HN 0.541 nan 8.370 nan 0.000 0.476 364 E N 0.700 120.793 120.200 -0.179 0.000 2.006 364 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 364 E C 1.792 178.291 176.600 -0.167 0.000 0.993 364 E CA 1.200 57.515 56.400 -0.142 0.000 0.808 364 E CB 0.019 29.657 29.700 -0.103 0.000 0.764 364 E HN 0.170 nan 8.360 nan 0.000 0.449 365 A N 0.419 123.125 122.820 -0.190 0.000 2.252 365 A HA 0.410 4.730 4.320 -0.000 0.000 0.213 365 A C 0.978 178.429 177.584 -0.222 0.000 1.188 365 A CA 0.680 52.617 52.037 -0.167 0.000 0.863 365 A CB 0.089 19.023 19.000 -0.109 0.000 0.893 365 A HN 0.320 nan 8.150 nan 0.000 0.495 366 G N -0.543 108.009 108.800 -0.413 0.000 2.855 366 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.352 366 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.352 366 G C -1.355 173.386 174.900 -0.265 0.000 1.415 366 G CA -0.257 44.534 45.100 -0.514 0.000 0.871 366 G HN 0.082 nan 8.290 nan 0.000 0.543 367 P HA -0.069 nan 4.420 nan 0.000 0.217 367 P C 2.096 179.484 177.300 0.146 0.000 1.148 367 P CA 1.983 65.212 63.100 0.216 0.000 0.828 367 P CB -0.002 31.804 31.700 0.176 0.000 0.783 368 S N -1.327 114.412 115.700 0.065 0.000 2.442 368 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 368 S C 1.725 176.372 174.600 0.078 0.000 1.007 368 S CA 0.447 58.688 58.200 0.068 0.000 0.965 368 S CB -1.054 62.153 63.200 0.011 0.000 0.773 368 S HN 0.081 nan 8.310 nan 0.000 0.504 369 I N 1.008 121.616 120.570 0.063 0.000 2.264 369 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 369 I C 1.611 177.790 176.117 0.103 0.000 1.111 369 I CA 1.218 62.553 61.300 0.058 0.000 1.382 369 I CB -0.040 37.984 38.000 0.040 0.000 1.060 369 I HN 0.133 nan 8.210 nan 0.000 0.418 370 V N 0.648 120.647 119.914 0.141 0.000 2.913 370 V HA -0.240 3.880 4.120 -0.000 0.000 0.260 370 V C 2.303 178.477 176.094 0.132 0.000 1.098 370 V CA 1.731 64.107 62.300 0.127 0.000 1.121 370 V CB -1.193 30.709 31.823 0.132 0.000 0.714 370 V HN 0.570 nan 8.190 nan 0.000 0.487 371 H N 1.140 120.237 119.070 0.045 0.000 2.306 371 H HA -0.005 4.551 4.556 -0.000 0.000 0.307 371 H C 2.395 177.747 175.328 0.040 0.000 1.061 371 H CA 1.934 58.013 56.048 0.051 0.000 1.359 371 H CB -0.067 29.727 29.762 0.052 0.000 1.407 371 H HN 0.239 nan 8.280 nan 0.000 0.517 372 R N 0.733 121.297 120.500 0.106 0.000 2.148 372 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 372 R C 2.097 178.414 176.300 0.029 0.000 1.103 372 R CA 1.154 57.233 56.100 -0.034 0.000 0.983 372 R CB 0.005 30.244 30.300 -0.102 0.000 0.874 372 R HN 0.189 nan 8.270 nan 0.000 0.451 373 K N -0.618 119.826 120.400 0.073 0.000 2.432 373 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 373 K C 1.721 178.399 176.600 0.131 0.000 1.038 373 K CA 0.701 57.038 56.287 0.083 0.000 0.986 373 K CB -0.010 32.542 32.500 0.088 0.000 0.782 373 K HN 0.194 nan 8.250 nan 0.000 0.485 374 C N -0.328 119.069 119.300 0.162 0.000 2.535 374 C HA 0.352 4.812 4.460 -0.000 0.000 0.310 374 C C 0.166 175.334 174.990 0.298 0.000 1.344 374 C CA -0.299 58.836 59.018 0.196 0.000 1.831 374 C CB -0.177 27.630 27.740 0.111 0.000 2.284 374 C HN 0.448 nan 8.230 nan 0.000 0.523 375 F N 0.000 120.031 119.950 0.136 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.067 58.000 0.111 0.000 1.383 375 F CB 0.000 39.097 39.000 0.162 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574