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 3ei5_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NMSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAM AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVM FGSNVTIAVQ DPSYPAYVDS SVIMGQTGQF DATA SEQUENCE NTDVQKYGNI EYMRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAMYMSDDN PRSIFEIPGA EEVAMETASF DATA SEQUENCE SKYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAMHKVIGFY KENTNIIIDT FTSLGYDVYG GKNAPYVWVH DATA SEQUENCE FPNQSSWDVF AEILEKTHVV TTPGSGFGPG GEGFVRVSAF GHRENILEAC DATA SEQUENCE RRFKQLYK 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.642 176.600 0.071 0.000 1.382 19 E CA 0.000 56.434 56.400 0.056 0.000 0.976 19 E CB 0.000 29.724 29.700 0.040 0.000 0.812 20 Y N 2.635 122.935 120.300 -0.000 0.000 2.425 20 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 20 Y C -0.671 175.229 175.900 -0.000 0.000 1.157 20 Y CA 0.581 58.681 58.100 -0.000 0.000 1.372 20 Y CB 0.911 39.371 38.460 0.000 0.000 1.253 20 Y HN 0.477 nan 8.280 nan 0.000 0.536 21 K N 3.389 123.339 120.400 -0.751 0.000 2.375 21 K HA 0.337 4.657 4.320 -0.000 0.000 0.249 21 K C -0.326 175.787 176.600 -0.811 0.000 0.942 21 K CA -0.899 55.071 56.287 -0.528 0.000 0.806 21 K CB 1.697 34.028 32.500 -0.283 0.000 1.227 21 K HN 0.752 nan 8.250 nan 0.000 0.430 22 T N -1.112 113.259 114.554 -0.305 0.000 2.701 22 T HA 0.140 4.489 4.350 -0.000 0.000 0.303 22 T C 0.486 175.105 174.700 -0.136 0.000 1.030 22 T CA -0.289 61.740 62.100 -0.119 0.000 1.010 22 T CB 0.453 69.344 68.868 0.038 0.000 1.007 22 T HN 0.505 nan 8.240 nan 0.000 0.532 23 K N 0.254 120.621 120.400 -0.056 0.000 2.493 23 K HA 0.350 4.670 4.320 -0.000 0.000 0.207 23 K C -0.570 176.016 176.600 -0.023 0.000 1.033 23 K CA -0.297 55.962 56.287 -0.047 0.000 1.161 23 K CB 0.408 32.893 32.500 -0.026 0.000 0.873 23 K HN 0.320 nan 8.250 nan 0.000 0.491 24 V N 1.808 121.712 119.914 -0.017 0.000 2.461 24 V HA 0.078 4.198 4.120 -0.000 0.000 0.275 24 V C 0.322 176.409 176.094 -0.013 0.000 1.047 24 V CA -0.553 61.743 62.300 -0.007 0.000 0.955 24 V CB 1.373 33.198 31.823 0.004 0.000 0.988 24 V HN 0.202 nan 8.190 nan 0.000 0.471 25 S N 5.050 120.744 115.700 -0.010 0.000 2.533 25 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 25 S C 0.483 175.079 174.600 -0.007 0.000 1.304 25 S CA -0.308 57.886 58.200 -0.010 0.000 1.063 25 S CB 0.129 63.325 63.200 -0.007 0.000 0.881 25 S HN 0.711 nan 8.310 nan 0.000 0.493 26 R N 2.760 123.255 120.500 -0.008 0.000 2.538 26 R HA -0.061 4.278 4.340 -0.000 0.000 0.282 26 R C 0.242 176.540 176.300 -0.003 0.000 1.009 26 R CA -0.243 55.854 56.100 -0.006 0.000 1.063 26 R CB 0.169 30.464 30.300 -0.007 0.000 0.945 26 R HN 0.555 nan 8.270 nan 0.000 0.414 27 N N 2.154 120.853 118.700 -0.003 0.000 2.332 27 N HA -0.120 4.620 4.740 -0.000 0.000 0.274 27 N C 0.712 176.222 175.510 0.000 0.000 1.351 27 N CA 0.846 53.895 53.050 -0.002 0.000 0.875 27 N CB 0.720 39.204 38.487 -0.005 0.000 1.140 27 N HN 0.648 nan 8.380 nan 0.000 0.489 28 S N 3.085 118.787 115.700 0.004 0.000 2.447 28 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 28 S C 1.305 175.914 174.600 0.014 0.000 1.006 28 S CA 0.471 58.678 58.200 0.010 0.000 0.957 28 S CB -0.023 63.185 63.200 0.013 0.000 0.773 28 S HN 0.562 nan 8.310 nan 0.000 0.507 29 N N 1.735 120.438 118.700 0.006 0.000 2.171 29 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 29 N C 1.629 177.134 175.510 -0.009 0.000 1.021 29 N CA 1.301 54.350 53.050 -0.002 0.000 0.854 29 N CB -0.430 38.050 38.487 -0.013 0.000 0.994 29 N HN 0.347 nan 8.380 nan 0.000 0.426 30 M N 0.945 120.539 119.600 -0.010 0.000 2.117 30 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 30 M C 1.971 178.271 176.300 0.000 0.000 1.065 30 M CA 0.993 56.286 55.300 -0.013 0.000 1.114 30 M CB -1.364 31.229 32.600 -0.013 0.000 1.361 30 M HN -0.024 nan 8.290 nan 0.000 0.408 31 S N 0.345 116.051 115.700 0.009 0.000 2.419 31 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 31 S C 1.863 176.489 174.600 0.043 0.000 1.016 31 S CA 1.013 59.224 58.200 0.019 0.000 0.974 31 S CB -0.206 63.005 63.200 0.019 0.000 0.786 31 S HN 0.483 nan 8.310 nan 0.000 0.492 32 K N 0.629 121.066 120.400 0.062 0.000 2.211 32 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 32 K C 0.212 176.939 176.600 0.211 0.000 1.050 32 K CA 0.378 56.749 56.287 0.139 0.000 0.945 32 K CB -0.235 32.347 32.500 0.135 0.000 0.732 32 K HN 0.323 nan 8.250 nan 0.000 0.451 33 L N 1.810 123.098 121.223 0.109 0.000 2.499 33 L HA -0.072 4.268 4.340 -0.000 0.000 0.273 33 L C 1.493 178.382 176.870 0.032 0.000 1.195 33 L CA -0.231 54.672 54.840 0.105 0.000 0.882 33 L CB 0.545 42.610 42.059 0.010 0.000 1.133 33 L HN 0.076 nan 8.230 nan 0.000 0.483 34 Q N 2.745 122.510 119.800 -0.057 0.000 2.187 34 Q HA 0.145 4.484 4.340 -0.000 0.000 0.199 34 Q C 0.185 176.039 176.000 -0.243 0.000 0.957 34 Q CA 1.226 56.835 55.803 -0.323 0.000 0.857 34 Q CB 0.445 28.588 28.738 -0.992 0.000 0.929 34 Q HN 0.792 nan 8.270 nan 0.000 0.453 35 A N -2.126 120.585 122.820 -0.182 0.000 2.534 35 A HA 0.741 5.061 4.320 -0.000 0.000 0.300 35 A C -0.000 177.529 177.584 -0.090 0.000 1.223 35 A CA -0.489 51.458 52.037 -0.150 0.000 0.666 35 A CB 0.082 18.963 19.000 -0.198 0.000 1.316 35 A HN 0.219 nan 8.150 nan 0.000 0.468 36 G N -1.440 107.314 108.800 -0.076 0.000 2.651 36 G HA2 0.421 4.381 3.960 -0.000 0.000 0.260 36 G HA3 0.421 4.381 3.960 -0.000 0.000 0.260 36 G C -0.224 174.671 174.900 -0.008 0.000 1.216 36 G CA -0.101 44.985 45.100 -0.025 0.000 0.913 36 G HN 0.842 nan 8.290 nan 0.000 0.535 37 Y N 0.142 120.382 120.300 -0.101 0.000 2.805 37 Y HA 0.025 4.575 4.550 -0.000 0.000 0.337 37 Y C 1.582 177.377 175.900 -0.174 0.000 1.252 37 Y CA -0.157 57.867 58.100 -0.128 0.000 1.515 37 Y CB 0.961 39.376 38.460 -0.075 0.000 1.305 37 Y HN 0.369 nan 8.280 nan 0.000 0.600 38 L N 4.900 125.598 121.223 -0.876 0.000 2.013 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 38 L C 1.589 178.020 176.870 -0.732 0.000 1.073 38 L CA 1.954 56.269 54.840 -0.875 0.000 0.753 38 L CB -0.829 40.405 42.059 -1.376 0.000 0.890 38 L HN 0.708 nan 8.230 nan 0.000 0.432 39 F N -0.307 119.382 119.950 -0.436 0.000 2.163 39 F HA 0.044 4.571 4.527 -0.001 0.000 0.297 39 F C -0.178 175.607 175.800 -0.025 0.000 1.094 39 F CA 0.971 58.871 58.000 -0.167 0.000 1.290 39 F CB -2.316 36.634 39.000 -0.084 0.000 1.017 39 F HN 0.154 nan 8.300 nan 0.000 0.483 40 P HA -0.213 nan 4.420 nan 0.000 0.216 40 P C 1.442 178.781 177.300 0.065 0.000 1.150 40 P CA 1.673 64.850 63.100 0.129 0.000 0.843 40 P CB 0.012 31.794 31.700 0.136 0.000 0.787 41 E N -0.139 120.060 120.200 -0.001 0.000 2.085 41 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 41 E C 1.868 178.486 176.600 0.029 0.000 0.994 41 E CA 1.356 57.742 56.400 -0.023 0.000 0.801 41 E CB -1.004 28.644 29.700 -0.085 0.000 0.743 41 E HN 0.049 nan 8.360 nan 0.000 0.453 42 I N 0.792 121.377 120.570 0.025 0.000 2.252 42 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 42 I C 2.395 178.628 176.117 0.194 0.000 1.102 42 I CA 1.318 62.662 61.300 0.073 0.000 1.385 42 I CB -1.709 36.310 38.000 0.033 0.000 1.064 42 I HN 0.219 nan 8.210 nan 0.000 0.414 43 A N 0.704 123.625 122.820 0.169 0.000 1.940 43 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 43 A C 2.474 180.146 177.584 0.147 0.000 1.176 43 A CA 1.835 53.971 52.037 0.165 0.000 0.631 43 A CB -0.590 18.496 19.000 0.143 0.000 0.814 43 A HN 0.263 nan 8.150 nan 0.000 0.446 44 R N -0.538 120.033 120.500 0.119 0.000 2.070 44 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 44 R C 2.391 178.773 176.300 0.138 0.000 1.137 44 R CA 1.922 58.082 56.100 0.100 0.000 0.945 44 R CB -0.342 29.992 30.300 0.057 0.000 0.845 44 R HN 0.539 nan 8.270 nan 0.000 0.430 45 R N -0.395 120.213 120.500 0.180 0.000 2.127 45 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 45 R C 2.220 178.696 176.300 0.294 0.000 1.134 45 R CA 1.893 58.150 56.100 0.262 0.000 0.975 45 R CB -0.213 30.330 30.300 0.406 0.000 0.865 45 R HN 0.224 nan 8.270 nan 0.000 0.447 46 R N -0.251 120.419 120.500 0.282 0.000 2.119 46 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 46 R C 1.906 178.352 176.300 0.243 0.000 1.088 46 R CA 1.661 57.916 56.100 0.258 0.000 0.984 46 R CB -0.582 29.854 30.300 0.227 0.000 0.884 46 R HN -0.131 nan 8.270 nan 0.000 0.447 47 S N 0.947 116.759 115.700 0.187 0.000 2.359 47 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 47 S C 2.103 176.788 174.600 0.141 0.000 1.039 47 S CA 1.544 59.831 58.200 0.145 0.000 1.042 47 S CB -0.631 62.635 63.200 0.109 0.000 0.915 47 S HN 0.609 nan 8.310 nan 0.000 0.439 48 A N 0.557 123.464 122.820 0.145 0.000 1.978 48 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 48 A C 1.840 179.514 177.584 0.150 0.000 1.170 48 A CA 2.280 54.390 52.037 0.123 0.000 0.636 48 A CB -0.931 18.140 19.000 0.118 0.000 0.810 48 A HN 0.727 nan 8.150 nan 0.000 0.448 49 H N -0.659 118.494 119.070 0.137 0.000 2.395 49 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 49 H C 1.701 177.152 175.328 0.206 0.000 1.070 49 H CA 1.551 57.716 56.048 0.196 0.000 1.356 49 H CB -0.173 29.709 29.762 0.201 0.000 1.401 49 H HN 0.360 nan 8.280 nan 0.000 0.524 50 L N -0.383 120.946 121.223 0.176 0.000 2.201 50 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 50 L C 1.872 178.750 176.870 0.014 0.000 1.105 50 L CA 0.221 55.115 54.840 0.089 0.000 0.775 50 L CB -0.181 41.953 42.059 0.124 0.000 0.913 50 L HN 0.307 nan 8.230 nan 0.000 0.440 51 L N -0.016 121.214 121.223 0.011 0.000 2.046 51 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 51 L C 2.492 179.300 176.870 -0.104 0.000 1.077 51 L CA 1.718 56.541 54.840 -0.029 0.000 0.747 51 L CB -0.775 41.278 42.059 -0.010 0.000 0.896 51 L HN 0.185 nan 8.230 nan 0.000 0.432 52 K N -1.512 118.787 120.400 -0.169 0.000 2.103 52 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 52 K C -0.194 176.042 176.600 -0.607 0.000 1.052 52 K CA 0.947 56.999 56.287 -0.392 0.000 0.945 52 K CB 0.143 32.377 32.500 -0.443 0.000 0.722 52 K HN 0.205 nan 8.250 nan 0.000 0.443 53 Y N -0.019 120.147 120.300 -0.223 0.000 2.748 53 Y HA 0.273 4.823 4.550 0.000 0.000 0.359 53 Y C -2.161 173.642 175.900 -0.161 0.000 1.030 53 Y CA -2.426 55.552 58.100 -0.204 0.000 1.169 53 Y CB 1.506 39.794 38.460 -0.288 0.000 1.127 53 Y HN 0.109 nan 8.280 nan 0.000 0.644 54 P HA -0.140 nan 4.420 nan 0.000 0.219 54 P C 0.599 177.898 177.300 -0.002 0.000 1.146 54 P CA 1.631 64.727 63.100 -0.007 0.000 0.808 54 P CB 0.448 32.137 31.700 -0.017 0.000 0.779 55 D N -1.572 118.825 120.400 -0.005 0.000 2.363 55 D HA 0.174 4.814 4.640 -0.000 0.000 0.214 55 D C 0.677 176.930 176.300 -0.078 0.000 1.093 55 D CA -0.031 53.955 54.000 -0.023 0.000 0.837 55 D CB -0.151 40.641 40.800 -0.012 0.000 0.948 55 D HN 0.048 nan 8.370 nan 0.000 0.507 56 A N 0.939 123.677 122.820 -0.137 0.000 2.531 56 A HA 0.025 4.344 4.320 -0.000 0.000 0.236 56 A C 0.643 178.123 177.584 -0.173 0.000 1.062 56 A CA 0.182 52.003 52.037 -0.361 0.000 0.760 56 A CB 0.310 19.005 19.000 -0.509 0.000 0.995 56 A HN -0.030 nan 8.150 nan 0.000 0.501 57 Q N 2.178 121.876 119.800 -0.170 0.000 2.673 57 Q HA 0.251 4.591 4.340 -0.000 0.000 0.224 57 Q C -0.611 175.400 176.000 0.020 0.000 1.226 57 Q CA -0.233 55.547 55.803 -0.038 0.000 1.019 57 Q CB 0.661 29.388 28.738 -0.019 0.000 1.312 57 Q HN 0.514 nan 8.270 nan 0.000 0.566 58 V N 3.556 123.503 119.914 0.056 0.000 2.637 58 V HA 0.167 4.287 4.120 -0.000 0.000 0.296 58 V C 0.516 176.656 176.094 0.076 0.000 1.046 58 V CA 0.166 62.525 62.300 0.098 0.000 1.066 58 V CB 0.630 32.532 31.823 0.132 0.000 0.968 58 V HN 0.529 nan 8.190 nan 0.000 0.483 59 I N 3.825 124.434 120.570 0.064 0.000 2.382 59 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 59 I C 0.178 176.342 176.117 0.078 0.000 1.002 59 I CA 0.056 61.391 61.300 0.059 0.000 1.135 59 I CB 1.866 39.880 38.000 0.024 0.000 1.288 59 I HN 0.598 nan 8.210 nan 0.000 0.448 60 S N 7.059 122.816 115.700 0.095 0.000 2.430 60 S HA 0.488 4.958 4.470 -0.000 0.000 0.289 60 S C 0.237 174.925 174.600 0.147 0.000 1.143 60 S CA -0.438 57.837 58.200 0.126 0.000 1.067 60 S CB 0.286 63.562 63.200 0.126 0.000 0.964 60 S HN 0.563 nan 8.310 nan 0.000 0.485 61 L N 5.037 126.373 121.223 0.188 0.000 3.218 61 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 61 L C 1.434 178.459 176.870 0.259 0.000 1.287 61 L CA -0.417 54.557 54.840 0.222 0.000 1.024 61 L CB -0.121 42.093 42.059 0.259 0.000 1.409 61 L HN 0.812 nan 8.230 nan 0.000 0.580 62 G N 0.422 109.377 108.800 0.258 0.000 2.568 62 G HA2 0.128 4.088 3.960 -0.000 0.000 0.212 62 G HA3 0.128 4.088 3.960 -0.000 0.000 0.212 62 G C 0.488 175.562 174.900 0.291 0.000 1.821 62 G CA -0.342 44.945 45.100 0.311 0.000 0.904 62 G HN 0.106 nan 8.290 nan 0.000 0.566 63 I N 2.268 122.954 120.570 0.192 0.000 2.775 63 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 63 I C 1.029 177.149 176.117 0.005 0.000 1.203 63 I CA -0.026 61.208 61.300 -0.109 0.000 1.433 63 I CB 0.825 38.688 38.000 -0.228 0.000 1.354 63 I HN 0.222 nan 8.210 nan 0.000 0.579 64 G N 6.331 115.129 108.800 -0.004 0.000 3.101 64 G HA2 0.080 4.040 3.960 -0.000 0.000 0.272 64 G HA3 0.080 4.040 3.960 -0.000 0.000 0.272 64 G C -0.509 174.239 174.900 -0.253 0.000 0.801 64 G CA -0.255 44.967 45.100 0.204 0.000 1.978 64 G HN 0.695 nan 8.290 nan 0.000 0.591 65 D N 1.510 121.764 120.400 -0.243 0.000 2.192 65 D HA 0.409 5.049 4.640 -0.000 0.000 0.246 65 D C 0.949 176.978 176.300 -0.451 0.000 1.042 65 D CA -0.378 53.422 54.000 -0.335 0.000 0.847 65 D CB 1.424 42.140 40.800 -0.140 0.000 1.186 65 D HN 0.234 nan 8.370 nan 0.000 0.461 66 T N 0.193 114.439 114.554 -0.514 0.000 2.900 66 T HA 0.315 4.665 4.350 -0.000 0.000 0.307 66 T C 1.202 175.920 174.700 0.030 0.000 1.065 66 T CA -0.006 61.912 62.100 -0.303 0.000 1.105 66 T CB 1.064 69.873 68.868 -0.099 0.000 0.979 66 T HN 0.483 nan 8.240 nan 0.000 0.544 67 T N -2.619 112.086 114.554 0.251 0.000 2.954 67 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 67 T C 0.224 175.095 174.700 0.285 0.000 0.983 67 T CA -0.419 61.797 62.100 0.193 0.000 0.941 67 T CB 0.267 69.166 68.868 0.052 0.000 1.141 67 T HN 0.539 nan 8.240 nan 0.000 0.500 68 E N 2.921 123.344 120.200 0.370 0.000 2.319 68 E HA 0.495 4.844 4.350 -0.000 0.000 0.268 68 E C -2.543 174.150 176.600 0.154 0.000 1.050 68 E CA -2.537 53.986 56.400 0.205 0.000 0.878 68 E CB 0.303 29.989 29.700 -0.022 0.000 1.066 68 E HN 0.253 nan 8.360 nan 0.000 0.406 69 P HA 0.082 nan 4.420 nan 0.000 0.267 69 P C -0.089 177.267 177.300 0.093 0.000 1.200 69 P CA 0.069 63.217 63.100 0.080 0.000 0.772 69 P CB 0.405 32.128 31.700 0.038 0.000 0.855 70 I N 3.834 124.477 120.570 0.123 0.000 2.588 70 I HA 0.081 4.251 4.170 -0.000 0.000 0.283 70 I C -1.757 174.425 176.117 0.107 0.000 1.119 70 I CA -1.831 59.565 61.300 0.159 0.000 1.419 70 I CB 0.015 38.143 38.000 0.212 0.000 1.394 70 I HN 0.212 nan 8.210 nan 0.000 0.562 71 P HA -0.011 nan 4.420 nan 0.000 0.264 71 P C 0.446 177.786 177.300 0.066 0.000 1.183 71 P CA 0.120 63.259 63.100 0.065 0.000 0.763 71 P CB 0.557 32.295 31.700 0.064 0.000 0.807 72 E N 1.301 121.528 120.200 0.045 0.000 2.097 72 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 72 E C 1.705 178.330 176.600 0.043 0.000 1.000 72 E CA 1.032 57.456 56.400 0.040 0.000 0.804 72 E CB -0.225 29.491 29.700 0.027 0.000 0.740 72 E HN 0.211 nan 8.360 nan 0.000 0.454 73 V N 0.825 120.763 119.914 0.040 0.000 2.392 73 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 73 V C 1.882 178.004 176.094 0.047 0.000 1.059 73 V CA 1.657 63.978 62.300 0.036 0.000 1.051 73 V CB -0.179 31.660 31.823 0.027 0.000 0.658 73 V HN 0.252 nan 8.190 nan 0.000 0.455 74 I N 0.382 120.993 120.570 0.069 0.000 2.277 74 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 74 I C 2.689 178.865 176.117 0.099 0.000 1.094 74 I CA 1.823 63.183 61.300 0.100 0.000 1.393 74 I CB -0.708 37.385 38.000 0.154 0.000 1.078 74 I HN 0.492 nan 8.210 nan 0.000 0.417 75 T N -2.104 112.503 114.554 0.087 0.000 2.867 75 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 75 T C 1.952 176.668 174.700 0.025 0.000 1.057 75 T CA 1.460 63.590 62.100 0.050 0.000 1.136 75 T CB -0.502 68.392 68.868 0.044 0.000 0.874 75 T HN 0.178 nan 8.240 nan 0.000 0.466 76 S N 2.055 117.775 115.700 0.033 0.000 2.382 76 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 76 S C 2.606 177.220 174.600 0.023 0.000 1.027 76 S CA 0.937 59.154 58.200 0.029 0.000 0.991 76 S CB -0.788 62.432 63.200 0.034 0.000 0.823 76 S HN 0.786 nan 8.310 nan 0.000 0.469 77 A N 1.583 124.419 122.820 0.027 0.000 1.930 77 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 77 A C 2.138 179.723 177.584 0.002 0.000 1.175 77 A CA 1.278 53.327 52.037 0.020 0.000 0.627 77 A CB -0.551 18.465 19.000 0.028 0.000 0.815 77 A HN 0.467 nan 8.150 nan 0.000 0.443 78 M N -0.739 118.858 119.600 -0.005 0.000 2.156 78 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 78 M C 2.588 178.838 176.300 -0.083 0.000 1.067 78 M CA 1.322 56.597 55.300 -0.042 0.000 1.131 78 M CB -0.480 32.086 32.600 -0.057 0.000 1.368 78 M HN 0.463 nan 8.290 nan 0.000 0.416 79 A N 0.921 123.685 122.820 -0.092 0.000 1.902 79 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 79 A C 2.150 179.595 177.584 -0.231 0.000 1.181 79 A CA 2.146 54.066 52.037 -0.196 0.000 0.623 79 A CB -0.711 18.221 19.000 -0.113 0.000 0.818 79 A HN 0.485 nan 8.150 nan 0.000 0.443 80 K N -0.277 120.102 120.400 -0.036 0.000 2.063 80 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 80 K C 2.090 178.698 176.600 0.013 0.000 1.048 80 K CA 1.980 58.297 56.287 0.051 0.000 0.928 80 K CB -0.149 32.387 32.500 0.060 0.000 0.713 80 K HN 0.224 nan 8.250 nan 0.000 0.442 81 K N 0.813 121.197 120.400 -0.026 0.000 2.057 81 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 81 K C 1.793 178.366 176.600 -0.046 0.000 1.049 81 K CA 1.661 57.930 56.287 -0.030 0.000 0.931 81 K CB -0.639 31.837 32.500 -0.039 0.000 0.714 81 K HN 0.297 nan 8.250 nan 0.000 0.440 82 A N 0.521 123.277 122.820 -0.107 0.000 1.883 82 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 82 A C 2.018 179.558 177.584 -0.073 0.000 1.186 82 A CA 1.833 53.794 52.037 -0.127 0.000 0.624 82 A CB -0.982 17.888 19.000 -0.216 0.000 0.822 82 A HN 0.487 nan 8.150 nan 0.000 0.444 83 H N -0.178 118.897 119.070 0.008 0.000 2.352 83 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 83 H C 2.020 177.360 175.328 0.020 0.000 1.097 83 H CA 1.766 57.822 56.048 0.013 0.000 1.311 83 H CB -0.475 29.292 29.762 0.009 0.000 1.377 83 H HN 0.686 nan 8.280 nan 0.000 0.504 84 E N 0.445 120.723 120.200 0.130 0.000 2.153 84 E HA -0.108 4.241 4.350 -0.000 0.000 0.194 84 E C 2.292 178.944 176.600 0.088 0.000 0.988 84 E CA 0.414 56.865 56.400 0.085 0.000 0.811 84 E CB -0.092 29.637 29.700 0.048 0.000 0.746 84 E HN 0.352 nan 8.360 nan 0.000 0.466 85 L N 0.464 121.735 121.223 0.080 0.000 2.353 85 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 85 L C 1.893 178.882 176.870 0.199 0.000 1.133 85 L CA 0.536 55.464 54.840 0.146 0.000 0.798 85 L CB -0.067 42.052 42.059 0.100 0.000 0.922 85 L HN -0.013 nan 8.230 nan 0.000 0.445 86 S N -1.223 114.553 115.700 0.126 0.000 2.605 86 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 86 S C 0.794 175.435 174.600 0.068 0.000 0.958 86 S CA 0.172 58.425 58.200 0.088 0.000 0.919 86 S CB -0.172 63.075 63.200 0.078 0.000 0.780 86 S HN 0.564 nan 8.310 nan 0.000 0.507 87 T N -1.367 113.240 114.554 0.087 0.000 2.918 87 T HA 0.519 4.869 4.350 -0.000 0.000 0.286 87 T C 1.223 175.971 174.700 0.081 0.000 1.026 87 T CA -0.808 61.331 62.100 0.064 0.000 1.031 87 T CB 0.804 69.705 68.868 0.055 0.000 1.046 87 T HN -0.135 nan 8.240 nan 0.000 0.479 88 I N 1.508 122.108 120.570 0.050 0.000 2.179 88 I HA -0.123 4.046 4.170 -0.000 0.000 0.242 88 I C 2.768 178.930 176.117 0.075 0.000 1.088 88 I CA 1.652 62.983 61.300 0.050 0.000 1.357 88 I CB -0.878 37.135 38.000 0.022 0.000 1.051 88 I HN 0.878 nan 8.210 nan 0.000 0.409 89 E N 0.946 121.180 120.200 0.056 0.000 2.107 89 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 89 E C 2.100 178.733 176.600 0.055 0.000 0.982 89 E CA 1.563 57.992 56.400 0.049 0.000 0.809 89 E CB -0.822 28.897 29.700 0.032 0.000 0.756 89 E HN 0.410 nan 8.360 nan 0.000 0.459 90 G N 0.142 108.981 108.800 0.064 0.000 2.683 90 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.213 90 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.213 90 G C 0.296 175.227 174.900 0.052 0.000 1.142 90 G CA -0.257 44.873 45.100 0.050 0.000 0.793 90 G HN 0.289 nan 8.290 nan 0.000 0.534 91 Y N 3.145 123.443 120.300 -0.003 0.000 2.620 91 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 91 Y C 0.451 176.342 175.900 -0.015 0.000 1.186 91 Y CA -0.437 57.656 58.100 -0.012 0.000 1.467 91 Y CB 0.625 39.075 38.460 -0.016 0.000 1.262 91 Y HN 0.124 nan 8.280 nan 0.000 0.550 92 S N 3.671 118.798 115.700 -0.954 0.000 2.569 92 S HA 0.876 5.346 4.470 -0.000 0.000 0.280 92 S C -0.088 173.885 174.600 -1.045 0.000 1.111 92 S CA -0.412 57.336 58.200 -0.754 0.000 0.887 92 S CB 1.717 64.724 63.200 -0.321 0.000 1.095 92 S HN 0.983 nan 8.310 nan 0.000 0.476 93 G N 0.104 108.602 108.800 -0.504 0.000 3.392 93 G HA2 0.471 4.431 3.960 -0.000 0.000 0.188 93 G HA3 0.471 4.431 3.960 -0.000 0.000 0.188 93 G C -0.997 173.768 174.900 -0.225 0.000 1.485 93 G CA -0.803 44.106 45.100 -0.318 0.000 0.943 93 G HN 0.624 nan 8.290 nan 0.000 0.627 94 Y N 1.506 121.773 120.300 -0.055 0.000 2.810 94 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 94 Y C 1.290 177.149 175.900 -0.068 0.000 1.243 94 Y CA 0.453 58.516 58.100 -0.062 0.000 1.537 94 Y CB 0.160 38.597 38.460 -0.038 0.000 1.265 94 Y HN 0.426 nan 8.280 nan 0.000 0.572 95 G N 1.291 110.152 108.800 0.102 0.000 2.522 95 G HA2 0.546 4.506 3.960 -0.000 0.000 0.304 95 G HA3 0.546 4.506 3.960 -0.000 0.000 0.304 95 G C -0.761 174.165 174.900 0.045 0.000 1.210 95 G CA -0.643 44.482 45.100 0.042 0.000 0.960 95 G HN 0.896 nan 8.290 nan 0.000 0.497 96 A N -0.351 122.486 122.820 0.029 0.000 2.545 96 A HA 0.271 4.591 4.320 -0.000 0.000 0.253 96 A C 1.149 178.756 177.584 0.039 0.000 1.074 96 A CA 0.299 52.351 52.037 0.025 0.000 0.760 96 A CB -0.057 18.953 19.000 0.018 0.000 1.005 96 A HN 0.724 nan 8.150 nan 0.000 0.506 97 E N 1.555 121.776 120.200 0.036 0.000 2.267 97 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 97 E C 1.701 178.415 176.600 0.190 0.000 0.998 97 E CA 1.569 58.010 56.400 0.068 0.000 0.830 97 E CB -0.041 29.692 29.700 0.056 0.000 0.751 97 E HN 0.858 nan 8.360 nan 0.000 0.491 98 Q N -0.393 119.493 119.800 0.144 0.000 2.364 98 Q HA 0.032 4.372 4.340 -0.000 0.000 0.207 98 Q C 0.393 176.479 176.000 0.143 0.000 0.970 98 Q CA 0.629 56.514 55.803 0.136 0.000 0.888 98 Q CB 0.228 28.920 28.738 -0.078 0.000 0.951 98 Q HN 0.283 nan 8.270 nan 0.000 0.469 99 G N -0.313 108.561 108.800 0.123 0.000 2.587 99 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 99 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 99 G C -0.797 174.141 174.900 0.063 0.000 1.236 99 G CA -0.698 44.474 45.100 0.119 0.000 0.820 99 G HN 0.313 nan 8.290 nan 0.000 0.645 100 A N 0.860 123.714 122.820 0.057 0.000 2.540 100 A HA 0.510 4.830 4.320 -0.000 0.000 0.239 100 A C 1.624 179.222 177.584 0.023 0.000 1.061 100 A CA 1.449 53.504 52.037 0.030 0.000 0.758 100 A CB 0.365 19.379 19.000 0.024 0.000 0.991 100 A HN 1.492 nan 8.150 nan 0.000 0.502 101 K N 2.405 122.810 120.400 0.007 0.000 2.032 101 K HA -0.123 4.196 4.320 -0.000 0.000 0.209 101 K C -0.994 175.607 176.600 0.001 0.000 1.048 101 K CA 2.040 58.326 56.287 -0.003 0.000 0.927 101 K CB -0.810 31.684 32.500 -0.010 0.000 0.712 101 K HN 0.560 nan 8.250 nan 0.000 0.441 102 P HA -0.152 nan 4.420 nan 0.000 0.219 102 P C 1.105 178.411 177.300 0.010 0.000 1.146 102 P CA 0.854 63.955 63.100 0.002 0.000 0.808 102 P CB 0.068 31.769 31.700 0.001 0.000 0.779 103 L N -0.807 120.431 121.223 0.024 0.000 2.162 103 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 103 L C 2.268 179.164 176.870 0.043 0.000 1.086 103 L CA 1.468 56.334 54.840 0.043 0.000 0.778 103 L CB -0.647 41.454 42.059 0.069 0.000 0.928 103 L HN -0.269 nan 8.230 nan 0.000 0.446 104 R N -0.188 120.333 120.500 0.035 0.000 2.091 104 R HA -0.114 4.225 4.340 -0.000 0.000 0.238 104 R C 2.238 178.540 176.300 0.004 0.000 1.136 104 R CA 1.334 57.445 56.100 0.018 0.000 0.959 104 R CB -0.666 29.631 30.300 -0.004 0.000 0.856 104 R HN 0.526 nan 8.270 nan 0.000 0.437 105 A N 1.187 124.007 122.820 -0.001 0.000 1.902 105 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 105 A C 2.363 179.943 177.584 -0.007 0.000 1.181 105 A CA 1.640 53.675 52.037 -0.005 0.000 0.623 105 A CB -0.569 18.425 19.000 -0.010 0.000 0.818 105 A HN 0.396 nan 8.150 nan 0.000 0.443 106 A N -0.133 122.682 122.820 -0.009 0.000 1.898 106 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 106 A C 2.115 179.677 177.584 -0.038 0.000 1.181 106 A CA 1.445 53.466 52.037 -0.027 0.000 0.620 106 A CB -0.594 18.400 19.000 -0.010 0.000 0.819 106 A HN 0.474 nan 8.150 nan 0.000 0.442 107 I N -0.099 120.463 120.570 -0.013 0.000 2.179 107 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 107 I C 3.004 179.174 176.117 0.088 0.000 1.088 107 I CA 1.135 62.417 61.300 -0.030 0.000 1.357 107 I CB -0.369 37.458 38.000 -0.289 0.000 1.051 107 I HN 0.351 nan 8.210 nan 0.000 0.409 108 A N 0.854 123.733 122.820 0.100 0.000 1.892 108 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 108 A C 2.323 179.994 177.584 0.145 0.000 1.188 108 A CA 1.988 54.142 52.037 0.195 0.000 0.631 108 A CB -0.541 18.507 19.000 0.080 0.000 0.822 108 A HN 0.356 nan 8.150 nan 0.000 0.447 109 K N -1.181 119.237 120.400 0.029 0.000 2.025 109 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 109 K C 2.164 178.705 176.600 -0.098 0.000 1.049 109 K CA 1.773 58.046 56.287 -0.023 0.000 0.933 109 K CB -0.441 32.028 32.500 -0.051 0.000 0.714 109 K HN 0.478 nan 8.250 nan 0.000 0.438 110 T N 0.505 114.935 114.554 -0.207 0.000 2.812 110 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 110 T C 1.443 175.803 174.700 -0.567 0.000 1.042 110 T CA 1.258 63.091 62.100 -0.445 0.000 1.140 110 T CB -0.137 68.334 68.868 -0.662 0.000 0.870 110 T HN 0.077 nan 8.240 nan 0.000 0.445 111 F N -1.008 118.757 119.950 -0.309 0.000 2.717 111 F HA 0.306 4.832 4.527 -0.001 0.000 0.295 111 F C 0.782 176.134 175.800 -0.746 0.000 1.117 111 F CA -0.204 57.440 58.000 -0.593 0.000 1.361 111 F CB 0.265 38.744 39.000 -0.868 0.000 1.112 111 F HN 0.138 nan 8.300 nan 0.000 0.594 112 Y N -0.691 119.729 120.300 0.199 0.000 2.738 112 Y HA 0.402 4.952 4.550 -0.000 0.000 0.249 112 Y C 1.247 177.191 175.900 0.073 0.000 1.157 112 Y CA -1.287 56.914 58.100 0.169 0.000 1.189 112 Y CB -0.288 38.276 38.460 0.173 0.000 1.262 112 Y HN -0.120 nan 8.280 nan 0.000 0.554 113 G N 0.444 109.306 108.800 0.103 0.000 2.254 113 G HA2 0.337 4.297 3.960 -0.000 0.000 0.253 113 G HA3 0.337 4.297 3.960 -0.000 0.000 0.253 113 G C 1.129 176.063 174.900 0.057 0.000 1.246 113 G CA 0.724 45.856 45.100 0.053 0.000 0.946 113 G HN 0.792 nan 8.290 nan 0.000 0.474 114 G N 1.380 110.210 108.800 0.050 0.000 2.176 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 114 G C 0.963 175.898 174.900 0.059 0.000 0.979 114 G CA 0.437 45.562 45.100 0.041 0.000 0.641 114 G HN 0.852 nan 8.290 nan 0.000 0.530 115 L N 0.422 121.701 121.223 0.094 0.000 2.628 115 L HA 0.472 4.812 4.340 -0.000 0.000 0.229 115 L C 1.974 178.857 176.870 0.022 0.000 1.137 115 L CA 0.462 55.364 54.840 0.103 0.000 0.909 115 L CB 0.015 42.209 42.059 0.225 0.000 1.137 115 L HN 0.931 nan 8.230 nan 0.000 0.470 116 G N 1.028 109.829 108.800 0.002 0.000 2.160 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 116 G C 0.104 174.941 174.900 -0.106 0.000 1.008 116 G CA -0.286 44.787 45.100 -0.045 0.000 0.724 116 G HN 0.179 nan 8.290 nan 0.000 0.514 117 I N 1.428 121.937 120.570 -0.102 0.000 2.342 117 I HA 0.507 4.676 4.170 -0.000 0.000 0.291 117 I C 1.256 177.326 176.117 -0.079 0.000 1.010 117 I CA -0.241 60.959 61.300 -0.168 0.000 1.308 117 I CB 0.698 38.565 38.000 -0.222 0.000 1.400 117 I HN 0.145 nan 8.210 nan 0.000 0.488 118 G N 4.075 112.821 108.800 -0.091 0.000 2.477 118 G HA2 0.257 4.217 3.960 -0.000 0.000 0.304 118 G HA3 0.257 4.217 3.960 -0.000 0.000 0.304 118 G C 0.483 175.349 174.900 -0.056 0.000 1.175 118 G CA -0.343 44.721 45.100 -0.059 0.000 0.907 118 G HN 0.594 nan 8.290 nan 0.000 0.509 119 D N 0.186 120.559 120.400 -0.045 0.000 2.158 119 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 119 D C 1.967 178.211 176.300 -0.092 0.000 0.995 119 D CA 1.597 55.568 54.000 -0.049 0.000 0.846 119 D CB 0.016 40.792 40.800 -0.040 0.000 0.941 119 D HN 0.591 nan 8.370 nan 0.000 0.456 120 D N 0.149 120.487 120.400 -0.103 0.000 2.363 120 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 120 D C 0.590 176.769 176.300 -0.203 0.000 1.020 120 D CA 0.407 54.313 54.000 -0.156 0.000 0.892 120 D CB -0.190 40.548 40.800 -0.103 0.000 0.900 120 D HN 0.091 nan 8.370 nan 0.000 0.531 121 D N 0.180 120.503 120.400 -0.129 0.000 2.350 121 D HA 0.041 4.680 4.640 -0.000 0.000 0.213 121 D C 0.284 176.598 176.300 0.023 0.000 1.031 121 D CA 0.078 54.053 54.000 -0.042 0.000 0.861 121 D CB 0.959 41.713 40.800 -0.078 0.000 0.926 121 D HN 0.121 nan 8.370 nan 0.000 0.520 122 V N 1.404 121.263 119.914 -0.092 0.000 2.439 122 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 122 V C -0.438 175.635 176.094 -0.035 0.000 1.039 122 V CA -0.538 61.808 62.300 0.076 0.000 0.913 122 V CB 1.010 32.868 31.823 0.058 0.000 0.983 122 V HN -0.135 nan 8.190 nan 0.000 0.460 123 F N 3.258 123.389 119.950 0.301 0.000 2.445 123 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 123 F C 0.117 176.149 175.800 0.386 0.000 1.125 123 F CA -0.759 57.445 58.000 0.340 0.000 0.983 123 F CB 1.678 40.967 39.000 0.482 0.000 1.198 123 F HN 0.179 nan 8.300 nan 0.000 0.436 124 V N 3.459 123.648 119.914 0.459 0.000 2.555 124 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 124 V C 0.270 176.653 176.094 0.483 0.000 1.044 124 V CA -0.145 62.435 62.300 0.468 0.000 1.026 124 V CB 0.991 33.029 31.823 0.359 0.000 0.981 124 V HN 0.861 nan 8.190 nan 0.000 0.480 125 S N 2.358 118.316 115.700 0.430 0.000 2.751 125 S HA 0.439 4.909 4.470 -0.000 0.000 0.310 125 S C 0.165 174.980 174.600 0.359 0.000 1.128 125 S CA -0.420 57.966 58.200 0.311 0.000 0.931 125 S CB 1.871 65.133 63.200 0.103 0.000 1.177 125 S HN 0.779 nan 8.310 nan 0.000 0.530 126 D N -0.427 120.164 120.400 0.320 0.000 2.434 126 D HA 0.403 5.043 4.640 -0.000 0.000 0.232 126 D C 0.778 177.169 176.300 0.151 0.000 1.166 126 D CA 0.337 54.500 54.000 0.272 0.000 0.830 126 D CB -0.557 40.438 40.800 0.325 0.000 0.960 126 D HN 1.205 nan 8.370 nan 0.000 0.497 127 G N -1.159 107.711 108.800 0.116 0.000 2.381 127 G HA2 0.201 4.161 3.960 -0.000 0.000 0.672 127 G HA3 0.201 4.161 3.960 -0.000 0.000 0.672 127 G C 0.387 175.278 174.900 -0.014 0.000 1.324 127 G CA -0.193 44.938 45.100 0.052 0.000 0.975 127 G HN 0.359 nan 8.290 nan 0.000 0.593 128 A N -0.088 122.689 122.820 -0.071 0.000 1.930 128 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 128 A C 2.170 179.755 177.584 0.002 0.000 1.176 128 A CA 2.251 54.238 52.037 -0.083 0.000 0.632 128 A CB -0.375 18.514 19.000 -0.185 0.000 0.819 128 A HN 0.922 nan 8.150 nan 0.000 0.445 129 K N -0.172 120.243 120.400 0.026 0.000 2.074 129 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 129 K C 1.948 178.558 176.600 0.016 0.000 1.048 129 K CA 1.985 58.315 56.287 0.072 0.000 0.926 129 K CB -0.458 32.087 32.500 0.076 0.000 0.713 129 K HN 0.587 nan 8.250 nan 0.000 0.444 130 C N 1.080 120.373 119.300 -0.011 0.000 2.446 130 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 130 C C 2.194 177.156 174.990 -0.046 0.000 1.275 130 C CA 0.424 59.414 59.018 -0.046 0.000 1.727 130 C CB -0.836 26.860 27.740 -0.073 0.000 2.010 130 C HN 0.535 nan 8.230 nan 0.000 0.486 131 D N 1.072 121.460 120.400 -0.020 0.000 2.117 131 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 131 D C 1.921 178.261 176.300 0.067 0.000 0.987 131 D CA 1.002 55.026 54.000 0.041 0.000 0.829 131 D CB -0.389 40.436 40.800 0.042 0.000 0.961 131 D HN 0.453 nan 8.370 nan 0.000 0.460 132 I N 0.624 121.247 120.570 0.088 0.000 2.151 132 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 132 I C 2.364 178.546 176.117 0.108 0.000 1.080 132 I CA 1.089 62.484 61.300 0.158 0.000 1.339 132 I CB -0.128 37.992 38.000 0.199 0.000 1.039 132 I HN -0.095 nan 8.210 nan 0.000 0.409 133 S N -0.104 115.621 115.700 0.041 0.000 2.387 133 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 133 S C 2.024 176.635 174.600 0.018 0.000 1.026 133 S CA 0.853 59.062 58.200 0.015 0.000 0.972 133 S CB -0.209 62.974 63.200 -0.029 0.000 0.814 133 S HN 0.330 nan 8.310 nan 0.000 0.477 134 R N 0.710 121.219 120.500 0.016 0.000 2.105 134 R HA -0.001 4.339 4.340 -0.000 0.000 0.239 134 R C 2.108 178.452 176.300 0.073 0.000 1.135 134 R CA 1.029 57.142 56.100 0.021 0.000 0.967 134 R CB -0.493 29.790 30.300 -0.028 0.000 0.861 134 R HN 0.363 nan 8.270 nan 0.000 0.442 135 L N 0.524 121.786 121.223 0.064 0.000 2.093 135 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 135 L C 2.588 179.275 176.870 -0.306 0.000 1.085 135 L CA 1.071 55.786 54.840 -0.209 0.000 0.755 135 L CB -0.293 41.605 42.059 -0.267 0.000 0.904 135 L HN 0.195 nan 8.230 nan 0.000 0.435 136 Q N -0.576 119.236 119.800 0.020 0.000 2.119 136 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 136 Q C 2.416 178.473 176.000 0.095 0.000 0.972 136 Q CA 1.210 57.112 55.803 0.165 0.000 0.847 136 Q CB -0.233 28.610 28.738 0.175 0.000 0.903 136 Q HN 0.388 nan 8.270 nan 0.000 0.433 137 V N 1.509 121.441 119.914 0.030 0.000 2.295 137 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 137 V C 2.422 178.526 176.094 0.017 0.000 1.049 137 V CA 1.854 64.167 62.300 0.021 0.000 1.024 137 V CB -0.620 31.203 31.823 0.000 0.000 0.648 137 V HN 0.388 nan 8.190 nan 0.000 0.447 138 M N -0.570 119.012 119.600 -0.030 0.000 2.065 138 M HA -0.212 4.267 4.480 -0.000 0.000 0.259 138 M C 2.169 178.502 176.300 0.055 0.000 1.069 138 M CA 2.301 57.587 55.300 -0.024 0.000 1.110 138 M CB -0.281 32.285 32.600 -0.056 0.000 1.328 138 M HN 0.325 nan 8.290 nan 0.000 0.405 139 F N 0.889 120.923 119.950 0.140 0.000 2.171 139 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 139 F C 1.915 177.752 175.800 0.061 0.000 1.090 139 F CA 1.060 59.136 58.000 0.126 0.000 1.293 139 F CB -1.499 37.575 39.000 0.122 0.000 1.013 139 F HN 0.442 nan 8.300 nan 0.000 0.486 140 G N -0.336 108.598 108.800 0.223 0.000 2.698 140 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.225 140 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.225 140 G C 0.770 175.735 174.900 0.108 0.000 1.345 140 G CA 0.041 45.211 45.100 0.118 0.000 0.871 140 G HN 0.573 nan 8.290 nan 0.000 0.540 141 S N -1.064 114.672 115.700 0.060 0.000 2.527 141 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 141 S C 1.312 175.935 174.600 0.038 0.000 0.985 141 S CA 1.332 59.560 58.200 0.046 0.000 0.921 141 S CB -0.069 63.147 63.200 0.026 0.000 0.772 141 S HN 0.698 nan 8.310 nan 0.000 0.529 142 N N 1.294 120.014 118.700 0.034 0.000 2.236 142 N HA 0.202 4.941 4.740 -0.000 0.000 0.196 142 N C 0.040 175.558 175.510 0.013 0.000 1.114 142 N CA 0.122 53.182 53.050 0.017 0.000 0.859 142 N CB 1.037 39.524 38.487 -0.000 0.000 0.982 142 N HN 0.479 nan 8.380 nan 0.000 0.493 143 V N -0.845 119.085 119.914 0.027 0.000 2.785 143 V HA 0.539 4.659 4.120 -0.000 0.000 0.300 143 V C 0.585 176.679 176.094 0.000 0.000 1.062 143 V CA -0.869 61.428 62.300 -0.005 0.000 1.029 143 V CB 1.133 32.932 31.823 -0.041 0.000 1.024 143 V HN 0.140 nan 8.190 nan 0.000 0.477 144 T N 2.441 116.982 114.554 -0.021 0.000 2.929 144 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 144 T C -0.257 174.434 174.700 -0.015 0.000 1.014 144 T CA -0.475 61.623 62.100 -0.004 0.000 1.051 144 T CB 1.617 70.484 68.868 -0.002 0.000 1.028 144 T HN 1.298 nan 8.240 nan 0.000 0.485 145 I N -1.154 119.428 120.570 0.020 0.000 2.892 145 I HA 0.923 5.092 4.170 -0.000 0.000 0.306 145 I C -0.841 175.293 176.117 0.028 0.000 1.078 145 I CA -1.666 59.664 61.300 0.051 0.000 1.032 145 I CB 1.903 40.028 38.000 0.209 0.000 1.229 145 I HN 0.913 nan 8.210 nan 0.000 0.435 146 A N 4.373 127.220 122.820 0.046 0.000 2.374 146 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 146 A C -0.674 176.944 177.584 0.056 0.000 1.094 146 A CA -0.468 51.583 52.037 0.022 0.000 0.765 146 A CB 1.721 20.755 19.000 0.056 0.000 1.268 146 A HN 1.360 nan 8.150 nan 0.000 0.438 147 V N -0.305 119.601 119.914 -0.014 0.000 3.007 147 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 147 V C -0.503 175.590 176.094 -0.001 0.000 1.120 147 V CA -1.036 61.276 62.300 0.020 0.000 0.980 147 V CB 1.207 33.032 31.823 0.003 0.000 1.033 147 V HN 0.952 nan 8.190 nan 0.000 0.429 148 Q N 1.358 121.146 119.800 -0.019 0.000 2.349 148 Q HA 0.299 4.639 4.340 -0.000 0.000 0.287 148 Q C -0.898 175.106 176.000 0.007 0.000 1.044 148 Q CA 0.686 56.445 55.803 -0.074 0.000 0.918 148 Q CB 0.498 29.104 28.738 -0.220 0.000 1.242 148 Q HN 0.857 nan 8.270 nan 0.000 0.405 149 D N 3.150 123.563 120.400 0.021 0.000 2.440 149 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 149 D C -2.592 173.716 176.300 0.013 0.000 1.180 149 D CA -2.053 52.009 54.000 0.103 0.000 0.894 149 D CB 1.206 42.141 40.800 0.225 0.000 1.111 149 D HN 0.148 nan 8.370 nan 0.000 0.544 150 P HA 0.376 nan 4.420 nan 0.000 0.278 150 P C -0.711 176.533 177.300 -0.093 0.000 1.266 150 P CA -0.568 62.518 63.100 -0.023 0.000 0.807 150 P CB 1.589 33.229 31.700 -0.101 0.000 1.094 151 S N -0.797 114.919 115.700 0.028 0.000 2.565 151 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 151 S C -1.502 173.211 174.600 0.189 0.000 1.153 151 S CA -0.553 57.675 58.200 0.046 0.000 0.835 151 S CB 0.211 63.513 63.200 0.170 0.000 1.122 151 S HN 0.368 nan 8.310 nan 0.000 0.462 152 Y N 4.948 125.241 120.300 -0.011 0.000 2.910 152 Y HA 0.075 4.625 4.550 -0.000 0.000 0.358 152 Y C -1.523 174.213 175.900 -0.274 0.000 1.293 152 Y CA -0.676 57.381 58.100 -0.073 0.000 1.630 152 Y CB 0.617 38.901 38.460 -0.292 0.000 1.178 152 Y HN 0.446 nan 8.280 nan 0.000 0.550 153 P HA -0.124 nan 4.420 nan 0.000 0.226 153 P C 1.006 178.025 177.300 -0.469 0.000 1.153 153 P CA 1.620 64.465 63.100 -0.426 0.000 0.777 153 P CB -0.052 31.362 31.700 -0.478 0.000 0.794 154 A N -0.613 121.695 122.820 -0.854 0.000 2.019 154 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 154 A C 1.931 179.244 177.584 -0.452 0.000 1.164 154 A CA 1.230 52.906 52.037 -0.601 0.000 0.644 154 A CB -1.542 17.027 19.000 -0.719 0.000 0.805 154 A HN 0.100 nan 8.150 nan 0.000 0.449 155 Y N -0.388 119.681 120.300 -0.386 0.000 2.133 155 Y HA -0.112 4.438 4.550 -0.001 0.000 0.287 155 Y C 2.591 178.229 175.900 -0.437 0.000 1.134 155 Y CA 0.757 58.491 58.100 -0.609 0.000 1.133 155 Y CB -1.356 36.660 38.460 -0.739 0.000 0.987 155 Y HN 0.051 nan 8.280 nan 0.000 0.502 156 V N 0.608 120.437 119.914 -0.141 0.000 2.255 156 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 156 V C 1.960 177.952 176.094 -0.169 0.000 1.051 156 V CA 2.286 64.520 62.300 -0.109 0.000 1.018 156 V CB -0.672 31.166 31.823 0.026 0.000 0.641 156 V HN 0.317 nan 8.190 nan 0.000 0.445 157 D N 0.433 120.739 120.400 -0.157 0.000 2.123 157 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 157 D C 2.441 178.640 176.300 -0.168 0.000 0.992 157 D CA 1.860 55.763 54.000 -0.161 0.000 0.833 157 D CB -0.434 40.321 40.800 -0.076 0.000 0.954 157 D HN 0.600 nan 8.370 nan 0.000 0.455 158 S N -0.341 115.264 115.700 -0.158 0.000 2.382 158 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 158 S C 2.095 176.645 174.600 -0.083 0.000 1.027 158 S CA 1.495 59.626 58.200 -0.115 0.000 0.991 158 S CB -0.389 62.751 63.200 -0.099 0.000 0.823 158 S HN 0.129 nan 8.310 nan 0.000 0.469 159 S N 0.945 116.585 115.700 -0.100 0.000 2.356 159 S HA -0.078 4.391 4.470 -0.000 0.000 0.223 159 S C 1.863 176.406 174.600 -0.094 0.000 1.032 159 S CA 1.422 59.589 58.200 -0.055 0.000 1.005 159 S CB -0.737 62.429 63.200 -0.057 0.000 0.867 159 S HN 0.456 nan 8.310 nan 0.000 0.449 160 V N 2.203 121.996 119.914 -0.202 0.000 2.261 160 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 160 V C 2.289 178.304 176.094 -0.131 0.000 1.047 160 V CA 2.090 64.240 62.300 -0.250 0.000 1.015 160 V CB -0.715 30.804 31.823 -0.507 0.000 0.642 160 V HN 0.516 nan 8.190 nan 0.000 0.446 161 I N -0.579 119.920 120.570 -0.117 0.000 2.248 161 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 161 I C 2.359 178.454 176.117 -0.038 0.000 1.107 161 I CA 1.515 62.773 61.300 -0.070 0.000 1.373 161 I CB -0.312 37.645 38.000 -0.073 0.000 1.055 161 I HN 0.288 nan 8.210 nan 0.000 0.418 162 M N -0.243 119.343 119.600 -0.024 0.000 2.619 162 M HA 0.108 4.588 4.480 -0.000 0.000 0.251 162 M C 1.573 177.879 176.300 0.010 0.000 1.106 162 M CA 0.929 56.233 55.300 0.007 0.000 1.086 162 M CB -0.803 31.822 32.600 0.041 0.000 1.465 162 M HN 0.475 nan 8.290 nan 0.000 0.506 163 G N 0.411 109.208 108.800 -0.004 0.000 2.134 163 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.209 163 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.209 163 G C 0.689 175.598 174.900 0.016 0.000 0.993 163 G CA 0.232 45.336 45.100 0.005 0.000 0.669 163 G HN 0.490 nan 8.290 nan 0.000 0.519 164 Q N 0.112 119.922 119.800 0.016 0.000 2.444 164 Q HA 0.200 4.540 4.340 -0.000 0.000 0.206 164 Q C 1.427 177.445 176.000 0.029 0.000 0.948 164 Q CA 1.157 56.977 55.803 0.030 0.000 0.946 164 Q CB 0.417 29.184 28.738 0.047 0.000 1.027 164 Q HN 0.760 nan 8.270 nan 0.000 0.513 165 T N -4.102 110.467 114.554 0.025 0.000 2.907 165 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 165 T C 0.468 175.218 174.700 0.083 0.000 1.066 165 T CA -0.510 61.624 62.100 0.056 0.000 1.012 165 T CB 1.833 70.725 68.868 0.040 0.000 1.184 165 T HN 0.077 nan 8.240 nan 0.000 0.522 166 G N 0.147 109.022 108.800 0.126 0.000 2.494 166 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 166 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 166 G C -0.358 174.671 174.900 0.214 0.000 1.423 166 G CA -0.632 44.548 45.100 0.133 0.000 1.055 166 G HN 0.761 nan 8.290 nan 0.000 0.536 167 Q N -1.013 118.897 119.800 0.183 0.000 2.417 167 Q HA 0.177 4.517 4.340 -0.000 0.000 0.241 167 Q C -0.712 175.436 176.000 0.247 0.000 1.008 167 Q CA -0.467 55.472 55.803 0.226 0.000 0.901 167 Q CB 1.359 30.173 28.738 0.128 0.000 1.259 167 Q HN 0.330 nan 8.270 nan 0.000 0.489 168 F N 2.673 122.647 119.950 0.040 0.000 2.543 168 F HA 0.014 4.541 4.527 -0.001 0.000 0.375 168 F C 0.572 176.274 175.800 -0.164 0.000 1.075 168 F CA -0.085 57.736 58.000 -0.298 0.000 1.225 168 F CB 0.399 39.105 39.000 -0.489 0.000 1.099 168 F HN 0.323 nan 8.300 nan 0.000 0.561 169 N N 3.945 122.227 118.700 -0.697 0.000 2.457 169 N HA 0.056 4.795 4.740 -0.000 0.000 0.250 169 N C 0.782 175.918 175.510 -0.625 0.000 0.982 169 N CA 0.250 53.025 53.050 -0.459 0.000 0.941 169 N CB 1.380 39.664 38.487 -0.338 0.000 1.120 169 N HN 0.789 nan 8.380 nan 0.000 0.505 170 T N 0.326 114.728 114.554 -0.254 0.000 2.995 170 T HA -0.056 4.293 4.350 -0.000 0.000 0.269 170 T C 0.915 175.538 174.700 -0.128 0.000 1.091 170 T CA 0.787 62.822 62.100 -0.109 0.000 1.128 170 T CB 0.096 68.997 68.868 0.055 0.000 0.891 170 T HN 0.291 nan 8.240 nan 0.000 0.492 171 D N 1.822 122.137 120.400 -0.141 0.000 2.104 171 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 171 D C 2.277 178.494 176.300 -0.138 0.000 0.994 171 D CA 1.799 55.733 54.000 -0.111 0.000 0.830 171 D CB -0.305 40.437 40.800 -0.097 0.000 0.959 171 D HN 0.558 nan 8.370 nan 0.000 0.452 172 V N -3.420 116.365 119.914 -0.215 0.000 3.644 172 V HA 0.170 4.290 4.120 -0.000 0.000 0.267 172 V C 0.105 176.009 176.094 -0.316 0.000 1.277 172 V CA -0.129 62.033 62.300 -0.229 0.000 1.096 172 V CB 0.179 31.870 31.823 -0.220 0.000 0.828 172 V HN 0.026 nan 8.190 nan 0.000 0.446 173 Q N 0.285 119.814 119.800 -0.451 0.000 2.464 173 Q HA -0.151 4.189 4.340 -0.000 0.000 0.286 173 Q C -0.315 175.261 176.000 -0.706 0.000 1.343 173 Q CA 1.029 56.534 55.803 -0.497 0.000 0.772 173 Q CB -1.729 26.959 28.738 -0.083 0.000 1.160 173 Q HN 0.870 nan 8.270 nan 0.000 0.422 174 K N -0.088 119.673 120.400 -1.065 0.000 2.498 174 K HA 0.475 4.795 4.320 -0.000 0.000 0.254 174 K C -0.887 175.394 176.600 -0.531 0.000 0.933 174 K CA -0.713 55.171 56.287 -0.672 0.000 0.806 174 K CB 1.306 33.447 32.500 -0.597 0.000 1.301 174 K HN -0.060 nan 8.250 nan 0.000 0.432 175 Y N 0.391 120.789 120.300 0.163 0.000 2.411 175 Y HA 0.153 4.702 4.550 -0.000 0.000 0.333 175 Y C 1.425 177.411 175.900 0.143 0.000 1.186 175 Y CA 0.349 58.564 58.100 0.192 0.000 1.381 175 Y CB 0.694 39.322 38.460 0.279 0.000 1.273 175 Y HN 0.698 nan 8.280 nan 0.000 0.546 176 G N 1.943 110.874 108.800 0.219 0.000 2.484 176 G HA2 0.080 4.040 3.960 -0.000 0.000 0.235 176 G HA3 0.080 4.040 3.960 -0.000 0.000 0.235 176 G C 0.386 175.385 174.900 0.164 0.000 1.282 176 G CA 0.225 45.414 45.100 0.149 0.000 0.857 176 G HN 0.955 nan 8.290 nan 0.000 0.571 177 N N -1.424 117.350 118.700 0.124 0.000 2.979 177 N HA -0.192 4.548 4.740 -0.000 0.000 0.234 177 N C -0.029 175.529 175.510 0.080 0.000 0.938 177 N CA 0.989 54.093 53.050 0.090 0.000 0.961 177 N CB -1.414 37.117 38.487 0.073 0.000 1.089 177 N HN 0.549 nan 8.380 nan 0.000 0.576 178 I N 1.047 121.682 120.570 0.108 0.000 2.359 178 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 178 I C 0.533 176.653 176.117 0.004 0.000 0.987 178 I CA -0.687 60.605 61.300 -0.013 0.000 1.225 178 I CB 1.467 39.358 38.000 -0.183 0.000 1.366 178 I HN 0.085 nan 8.210 nan 0.000 0.466 179 E N 6.249 126.432 120.200 -0.029 0.000 2.070 179 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 179 E C -1.514 175.073 176.600 -0.021 0.000 1.104 179 E CA -0.140 56.282 56.400 0.036 0.000 0.876 179 E CB 0.158 29.887 29.700 0.047 0.000 1.055 179 E HN 0.204 nan 8.360 nan 0.000 0.401 180 Y N 4.333 124.657 120.300 0.040 0.000 2.404 180 Y HA 0.204 4.753 4.550 -0.001 0.000 0.344 180 Y C 0.401 176.300 175.900 -0.002 0.000 0.995 180 Y CA -0.324 57.794 58.100 0.030 0.000 1.201 180 Y CB 0.833 39.310 38.460 0.027 0.000 1.151 180 Y HN 0.394 nan 8.280 nan 0.000 0.517 181 M N 4.915 124.569 119.600 0.090 0.000 2.206 181 M HA 0.278 4.758 4.480 -0.000 0.000 0.353 181 M C 0.046 176.333 176.300 -0.021 0.000 1.242 181 M CA -0.164 55.134 55.300 -0.005 0.000 1.179 181 M CB 0.440 32.998 32.600 -0.070 0.000 1.374 181 M HN 0.547 nan 8.290 nan 0.000 0.427 182 R N 1.619 122.110 120.500 -0.015 0.000 2.484 182 R HA 0.157 4.497 4.340 -0.000 0.000 0.293 182 R C -1.219 175.028 176.300 -0.088 0.000 1.023 182 R CA 0.301 56.381 56.100 -0.032 0.000 1.037 182 R CB 0.374 30.657 30.300 -0.028 0.000 0.951 182 R HN 0.715 nan 8.270 nan 0.000 0.418 183 C N 4.057 123.302 119.300 -0.092 0.000 2.316 183 C HA 0.457 4.917 4.460 -0.000 0.000 0.324 183 C C 0.119 174.982 174.990 -0.211 0.000 1.226 183 C CA -0.581 58.369 59.018 -0.114 0.000 1.450 183 C CB 0.572 28.279 27.740 -0.056 0.000 2.123 183 C HN 0.894 nan 8.230 nan 0.000 0.454 184 T N 0.539 114.808 114.554 -0.475 0.000 2.887 184 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 184 T C -2.420 171.488 174.700 -1.320 0.000 1.087 184 T CA -1.568 60.122 62.100 -0.682 0.000 1.009 184 T CB 1.892 70.569 68.868 -0.318 0.000 1.203 184 T HN 0.116 nan 8.240 nan 0.000 0.518 185 P HA -0.027 nan 4.420 nan 0.000 0.216 185 P C 0.947 178.009 177.300 -0.396 0.000 1.150 185 P CA 1.068 63.664 63.100 -0.841 0.000 0.837 185 P CB 0.027 31.540 31.700 -0.313 0.000 0.786 186 E N -0.758 119.275 120.200 -0.279 0.000 2.418 186 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 186 E C 0.951 177.474 176.600 -0.129 0.000 1.026 186 E CA 0.757 57.072 56.400 -0.141 0.000 0.862 186 E CB -0.740 28.905 29.700 -0.092 0.000 0.799 186 E HN 0.439 nan 8.360 nan 0.000 0.518 187 N N -1.409 117.172 118.700 -0.199 0.000 2.197 187 N HA 0.129 4.869 4.740 -0.000 0.000 0.228 187 N C 0.743 176.219 175.510 -0.057 0.000 1.212 187 N CA 0.358 53.347 53.050 -0.101 0.000 0.883 187 N CB 0.636 39.077 38.487 -0.078 0.000 1.107 187 N HN 0.025 nan 8.380 nan 0.000 0.519 188 G N 0.281 109.004 108.800 -0.128 0.000 2.160 188 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 188 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 188 G C 0.075 175.100 174.900 0.208 0.000 1.008 188 G CA -0.063 45.069 45.100 0.055 0.000 0.724 188 G HN 0.361 nan 8.290 nan 0.000 0.514 189 F N -2.957 116.987 119.950 -0.009 0.000 3.090 189 F HA -0.162 4.364 4.527 -0.002 0.000 0.282 189 F C 0.512 176.349 175.800 0.063 0.000 0.923 189 F CA 1.468 59.435 58.000 -0.054 0.000 0.977 189 F CB -1.958 36.963 39.000 -0.132 0.000 0.954 189 F HN 0.659 nan 8.300 nan 0.000 0.695 190 F N 1.401 121.390 119.950 0.065 0.000 2.569 190 F HA 0.726 5.252 4.527 -0.000 0.000 0.312 190 F C -2.671 173.148 175.800 0.031 0.000 1.109 190 F CA -2.949 55.111 58.000 0.100 0.000 0.919 190 F CB 1.689 40.760 39.000 0.117 0.000 1.211 190 F HN -0.329 nan 8.300 nan 0.000 0.446 191 P HA 0.053 nan 4.420 nan 0.000 0.269 191 P C -1.109 175.973 177.300 -0.364 0.000 1.215 191 P CA 0.036 62.850 63.100 -0.475 0.000 0.780 191 P CB 0.559 31.946 31.700 -0.522 0.000 0.898 192 D N 2.175 122.462 120.400 -0.189 0.000 2.402 192 D HA 0.060 4.700 4.640 -0.000 0.000 0.235 192 D C 1.058 177.257 176.300 -0.169 0.000 1.226 192 D CA 0.068 54.002 54.000 -0.109 0.000 0.918 192 D CB -0.135 40.632 40.800 -0.054 0.000 1.043 192 D HN 0.211 nan 8.370 nan 0.000 0.506 193 L N 2.548 123.636 121.223 -0.225 0.000 2.191 193 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 193 L C 2.421 179.197 176.870 -0.157 0.000 1.103 193 L CA 1.123 55.722 54.840 -0.401 0.000 0.769 193 L CB -0.425 41.295 42.059 -0.564 0.000 0.908 193 L HN 0.389 nan 8.230 nan 0.000 0.438 194 S N -1.517 114.163 115.700 -0.034 0.000 2.500 194 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 194 S C 1.762 176.380 174.600 0.031 0.000 0.989 194 S CA 1.224 59.446 58.200 0.038 0.000 0.951 194 S CB -0.655 62.566 63.200 0.034 0.000 0.759 194 S HN 0.581 nan 8.310 nan 0.000 0.523 195 T N -1.442 113.107 114.554 -0.008 0.000 3.069 195 T HA 0.381 4.731 4.350 -0.000 0.000 0.252 195 T C 0.208 174.915 174.700 0.012 0.000 1.053 195 T CA -0.322 61.779 62.100 0.002 0.000 0.964 195 T CB -0.053 68.805 68.868 -0.016 0.000 1.005 195 T HN 0.135 nan 8.240 nan 0.000 0.532 196 V N 2.405 122.325 119.914 0.010 0.000 2.406 196 V HA 0.651 4.771 4.120 -0.000 0.000 0.272 196 V C 1.239 177.447 176.094 0.188 0.000 1.043 196 V CA -0.892 61.436 62.300 0.046 0.000 0.915 196 V CB 0.739 32.497 31.823 -0.109 0.000 0.988 196 V HN 0.579 nan 8.190 nan 0.000 0.466 197 G N 4.230 113.110 108.800 0.133 0.000 2.544 197 G HA2 0.211 4.171 3.960 -0.000 0.000 0.242 197 G HA3 0.211 4.171 3.960 -0.000 0.000 0.242 197 G C 0.138 175.120 174.900 0.137 0.000 1.247 197 G CA -0.379 44.790 45.100 0.115 0.000 0.840 197 G HN 0.636 nan 8.290 nan 0.000 0.578 198 R N 0.159 120.694 120.500 0.058 0.000 2.590 198 R HA 0.276 4.616 4.340 -0.000 0.000 0.274 198 R C 0.197 176.493 176.300 -0.006 0.000 1.061 198 R CA 0.588 56.677 56.100 -0.019 0.000 1.081 198 R CB 0.250 30.502 30.300 -0.079 0.000 0.984 198 R HN 0.715 nan 8.270 nan 0.000 0.448 199 T N -1.017 113.521 114.554 -0.027 0.000 2.812 199 T HA 0.242 4.592 4.350 -0.000 0.000 0.294 199 T C 0.379 175.030 174.700 -0.082 0.000 1.159 199 T CA -0.940 61.140 62.100 -0.034 0.000 1.008 199 T CB 1.519 70.381 68.868 -0.010 0.000 1.289 199 T HN 0.448 nan 8.240 nan 0.000 0.514 200 D N 0.012 120.353 120.400 -0.099 0.000 2.103 200 D HA 0.085 4.725 4.640 -0.000 0.000 0.199 200 D C 0.714 176.872 176.300 -0.236 0.000 0.978 200 D CA 1.170 55.080 54.000 -0.150 0.000 0.829 200 D CB 0.191 40.902 40.800 -0.148 0.000 0.981 200 D HN 0.427 nan 8.370 nan 0.000 0.464 201 I N 0.943 121.351 120.570 -0.269 0.000 2.603 201 I HA 0.380 4.550 4.170 -0.000 0.000 0.300 201 I C -0.097 175.865 176.117 -0.258 0.000 1.017 201 I CA -0.735 60.316 61.300 -0.415 0.000 1.098 201 I CB 2.097 39.706 38.000 -0.651 0.000 1.279 201 I HN -0.199 nan 8.210 nan 0.000 0.437 202 I N 4.815 125.213 120.570 -0.286 0.000 2.448 202 I HA 0.299 4.469 4.170 -0.000 0.000 0.281 202 I C -0.842 175.137 176.117 -0.230 0.000 1.027 202 I CA -0.362 60.865 61.300 -0.121 0.000 1.111 202 I CB 1.220 39.233 38.000 0.022 0.000 1.236 202 I HN 0.234 nan 8.210 nan 0.000 0.452 203 F N 6.317 126.188 119.950 -0.130 0.000 2.438 203 F HA 0.349 4.875 4.527 -0.001 0.000 0.356 203 F C -0.174 175.493 175.800 -0.223 0.000 1.099 203 F CA -0.052 57.751 58.000 -0.329 0.000 1.185 203 F CB 0.557 39.109 39.000 -0.747 0.000 1.115 203 F HN 0.285 nan 8.300 nan 0.000 0.526 204 F N 4.526 124.371 119.950 -0.174 0.000 2.579 204 F HA 0.448 4.974 4.527 -0.001 0.000 0.325 204 F C -1.108 174.558 175.800 -0.224 0.000 1.162 204 F CA -1.204 56.731 58.000 -0.107 0.000 0.946 204 F CB 0.898 39.913 39.000 0.025 0.000 1.211 204 F HN 0.480 nan 8.300 nan 0.000 0.447 205 C N 5.115 124.089 119.300 -0.544 0.000 2.298 205 C HA 0.855 5.314 4.460 -0.000 0.000 0.323 205 C C -0.672 174.054 174.990 -0.439 0.000 1.284 205 C CA -0.079 58.721 59.018 -0.364 0.000 1.577 205 C CB -0.138 27.552 27.740 -0.083 0.000 2.249 205 C HN 0.831 nan 8.230 nan 0.000 0.497 206 S N 7.001 122.497 115.700 -0.339 0.000 2.649 206 S HA 0.602 5.072 4.470 -0.000 0.000 0.274 206 S C -3.035 171.569 174.600 0.007 0.000 1.176 206 S CA -0.645 57.501 58.200 -0.089 0.000 0.988 206 S CB 1.658 64.997 63.200 0.232 0.000 1.071 206 S HN 0.662 nan 8.310 nan 0.000 0.478 207 P HA 0.102 nan 4.420 nan 0.000 0.266 207 P C -0.539 176.719 177.300 -0.071 0.000 1.195 207 P CA -0.158 62.959 63.100 0.027 0.000 0.768 207 P CB 0.304 32.042 31.700 0.063 0.000 0.838 208 N N 3.103 121.685 118.700 -0.197 0.000 2.530 208 N HA -0.002 4.737 4.740 -0.000 0.000 0.273 208 N C -0.519 174.748 175.510 -0.404 0.000 1.173 208 N CA -0.075 52.788 53.050 -0.311 0.000 0.967 208 N CB 0.216 38.461 38.487 -0.404 0.000 1.109 208 N HN 0.264 nan 8.380 nan 0.000 0.453 209 N N 3.756 122.217 118.700 -0.397 0.000 2.444 209 N HA 0.333 5.072 4.740 -0.000 0.000 0.262 209 N C -2.159 172.938 175.510 -0.688 0.000 0.974 209 N CA -2.144 50.535 53.050 -0.620 0.000 0.933 209 N CB 1.588 39.825 38.487 -0.417 0.000 1.137 209 N HN 0.399 nan 8.380 nan 0.000 0.498 210 P HA 0.112 nan 4.420 nan 0.000 0.264 210 P C 0.761 177.265 177.300 -1.328 0.000 1.259 210 P CA 0.373 62.579 63.100 -1.490 0.000 0.841 210 P CB 0.245 30.654 31.700 -2.152 0.000 1.232 211 T N -4.549 109.210 114.554 -1.326 0.000 3.043 211 T HA 0.213 4.562 4.350 -0.000 0.000 0.263 211 T C 1.718 175.974 174.700 -0.739 0.000 1.094 211 T CA 1.153 62.415 62.100 -1.396 0.000 1.127 211 T CB -1.123 66.929 68.868 -1.360 0.000 0.905 211 T HN 0.184 nan 8.240 nan 0.000 0.490 212 G N 1.381 109.864 108.800 -0.529 0.000 2.205 212 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.261 212 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.261 212 G C 0.320 175.068 174.900 -0.254 0.000 0.980 212 G CA 0.010 44.923 45.100 -0.311 0.000 0.632 212 G HN 1.297 nan 8.290 nan 0.000 0.533 213 A N 0.252 122.874 122.820 -0.330 0.000 2.404 213 A HA 0.778 5.098 4.320 -0.000 0.000 0.273 213 A C 0.685 178.238 177.584 -0.051 0.000 1.144 213 A CA 1.046 52.973 52.037 -0.184 0.000 0.806 213 A CB 0.516 19.405 19.000 -0.184 0.000 1.080 213 A HN 2.038 nan 8.150 nan 0.000 0.509 214 A N 2.793 125.629 122.820 0.027 0.000 2.276 214 A HA 0.676 4.996 4.320 -0.000 0.000 0.316 214 A C 0.609 178.276 177.584 0.139 0.000 1.229 214 A CA 0.071 52.166 52.037 0.097 0.000 0.851 214 A CB 0.328 19.385 19.000 0.095 0.000 1.165 214 A HN 1.993 nan 8.150 nan 0.000 0.513 215 A N 2.688 125.645 122.820 0.229 0.000 2.462 215 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 215 A C 1.054 178.673 177.584 0.059 0.000 1.076 215 A CA 0.477 52.624 52.037 0.184 0.000 0.773 215 A CB -0.336 18.883 19.000 0.364 0.000 1.010 215 A HN 1.443 nan 8.150 nan 0.000 0.493 216 T N -0.070 114.449 114.554 -0.059 0.000 2.754 216 T HA 0.271 4.621 4.350 -0.000 0.000 0.286 216 T C 1.279 175.932 174.700 -0.079 0.000 0.997 216 T CA 0.016 62.083 62.100 -0.055 0.000 0.982 216 T CB 0.584 69.405 68.868 -0.079 0.000 1.027 216 T HN 0.701 nan 8.240 nan 0.000 0.529 217 R N 0.262 120.730 120.500 -0.053 0.000 2.096 217 R HA -0.161 4.178 4.340 -0.000 0.000 0.240 217 R C 2.171 178.414 176.300 -0.094 0.000 1.139 217 R CA 2.025 58.090 56.100 -0.060 0.000 0.952 217 R CB -0.402 29.878 30.300 -0.034 0.000 0.854 217 R HN 0.772 nan 8.270 nan 0.000 0.436 218 E N 0.377 120.514 120.200 -0.106 0.000 2.051 218 E HA -0.204 4.145 4.350 -0.000 0.000 0.192 218 E C 2.088 178.568 176.600 -0.200 0.000 0.991 218 E CA 1.538 57.866 56.400 -0.120 0.000 0.799 218 E CB -0.143 29.496 29.700 -0.102 0.000 0.748 218 E HN 0.464 nan 8.360 nan 0.000 0.449 219 Q N 0.016 119.606 119.800 -0.349 0.000 2.050 219 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 219 Q C 2.301 178.041 176.000 -0.434 0.000 0.980 219 Q CA 1.059 56.431 55.803 -0.718 0.000 0.840 219 Q CB -0.195 27.727 28.738 -1.360 0.000 0.898 219 Q HN 0.269 nan 8.270 nan 0.000 0.424 220 L N 0.130 121.191 121.223 -0.270 0.000 2.083 220 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 220 L C 2.374 179.163 176.870 -0.134 0.000 1.083 220 L CA 1.096 55.826 54.840 -0.182 0.000 0.752 220 L CB -0.629 41.340 42.059 -0.149 0.000 0.899 220 L HN 0.308 nan 8.230 nan 0.000 0.433 221 T N -0.873 113.615 114.554 -0.110 0.000 2.652 221 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 221 T C 1.863 176.545 174.700 -0.030 0.000 1.039 221 T CA 1.398 63.459 62.100 -0.065 0.000 1.153 221 T CB -0.235 68.601 68.868 -0.054 0.000 0.863 221 T HN 0.370 nan 8.240 nan 0.000 0.428 222 Q N 0.068 119.852 119.800 -0.027 0.000 2.112 222 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 222 Q C 2.370 178.430 176.000 0.100 0.000 0.987 222 Q CA 1.354 57.185 55.803 0.046 0.000 0.858 222 Q CB -0.399 28.381 28.738 0.070 0.000 0.905 222 Q HN 0.338 nan 8.270 nan 0.000 0.420 223 L N -0.060 121.201 121.223 0.063 0.000 2.017 223 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 223 L C 2.150 179.056 176.870 0.059 0.000 1.073 223 L CA 1.367 56.226 54.840 0.031 0.000 0.745 223 L CB -0.416 41.541 42.059 -0.170 0.000 0.894 223 L HN -0.012 nan 8.230 nan 0.000 0.432 224 V N -0.119 119.789 119.914 -0.011 0.000 2.287 224 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 224 V C 2.483 178.593 176.094 0.027 0.000 1.053 224 V CA 2.171 64.464 62.300 -0.012 0.000 1.027 224 V CB -0.734 31.062 31.823 -0.045 0.000 0.646 224 V HN 0.519 nan 8.190 nan 0.000 0.447 225 E N -0.602 119.628 120.200 0.050 0.000 2.077 225 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 225 E C 2.052 178.703 176.600 0.085 0.000 0.989 225 E CA 1.503 57.935 56.400 0.053 0.000 0.800 225 E CB -0.278 29.454 29.700 0.054 0.000 0.746 225 E HN 0.603 nan 8.360 nan 0.000 0.452 226 F N 1.790 121.725 119.950 -0.025 0.000 2.065 226 F HA -0.261 4.266 4.527 0.000 0.000 0.298 226 F C 2.277 178.053 175.800 -0.040 0.000 1.112 226 F CA 1.761 59.745 58.000 -0.026 0.000 1.212 226 F CB -0.386 38.600 39.000 -0.022 0.000 0.975 226 F HN -0.045 nan 8.300 nan 0.000 0.476 227 A N -0.161 122.655 122.820 -0.006 0.000 1.933 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 227 A C 2.266 179.760 177.584 -0.150 0.000 1.175 227 A CA 1.806 53.767 52.037 -0.126 0.000 0.628 227 A CB -0.844 18.140 19.000 -0.028 0.000 0.814 227 A HN 0.503 nan 8.150 nan 0.000 0.444 228 K N 0.475 120.822 120.400 -0.090 0.000 2.057 228 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 228 K C 2.109 178.648 176.600 -0.102 0.000 1.049 228 K CA 1.918 58.159 56.287 -0.077 0.000 0.931 228 K CB -0.186 32.289 32.500 -0.042 0.000 0.714 228 K HN 0.562 nan 8.250 nan 0.000 0.440 229 K N -0.311 120.013 120.400 -0.127 0.000 2.103 229 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 229 K C 1.355 177.843 176.600 -0.186 0.000 1.052 229 K CA 1.591 57.799 56.287 -0.132 0.000 0.945 229 K CB -0.040 32.398 32.500 -0.104 0.000 0.722 229 K HN 0.013 nan 8.250 nan 0.000 0.443 230 N N 0.747 119.259 118.700 -0.313 0.000 2.515 230 N HA 0.033 4.772 4.740 -0.000 0.000 0.185 230 N C 0.362 175.748 175.510 -0.206 0.000 1.109 230 N CA 1.088 53.948 53.050 -0.317 0.000 0.903 230 N CB 0.337 38.495 38.487 -0.549 0.000 0.969 230 N HN 0.551 nan 8.380 nan 0.000 0.450 231 G N 0.297 108.999 108.800 -0.163 0.000 2.323 231 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.292 231 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.292 231 G C -0.220 174.609 174.900 -0.117 0.000 1.040 231 G CA 0.554 45.587 45.100 -0.110 0.000 0.942 231 G HN 0.313 nan 8.290 nan 0.000 0.506 232 S N -1.034 114.575 115.700 -0.150 0.000 2.690 232 S HA 0.758 5.228 4.470 -0.000 0.000 0.291 232 S C 0.438 174.955 174.600 -0.138 0.000 1.138 232 S CA -0.648 57.462 58.200 -0.150 0.000 1.013 232 S CB 1.760 64.863 63.200 -0.161 0.000 1.053 232 S HN 0.375 nan 8.310 nan 0.000 0.539 233 I N 1.733 122.194 120.570 -0.182 0.000 2.354 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.763 175.231 176.117 -0.206 0.000 0.989 233 I CA -0.448 60.740 61.300 -0.186 0.000 1.188 233 I CB 0.979 38.838 38.000 -0.235 0.000 1.342 233 I HN 0.424 nan 8.210 nan 0.000 0.457 234 I N 6.744 127.233 120.570 -0.136 0.000 2.365 234 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 234 I C -0.247 175.791 176.117 -0.132 0.000 1.004 234 I CA -0.544 60.685 61.300 -0.119 0.000 1.311 234 I CB 1.340 39.312 38.000 -0.046 0.000 1.401 234 I HN 0.198 nan 8.210 nan 0.000 0.491 235 V N 7.370 127.147 119.914 -0.229 0.000 2.318 235 V HA 0.149 4.269 4.120 -0.000 0.000 0.271 235 V C -0.655 175.429 176.094 -0.016 0.000 1.030 235 V CA -0.607 61.593 62.300 -0.168 0.000 0.844 235 V CB 0.605 32.193 31.823 -0.392 0.000 1.015 235 V HN 0.437 nan 8.190 nan 0.000 0.460 236 Y N 3.964 124.212 120.300 -0.087 0.000 2.367 236 Y HA 0.406 4.956 4.550 -0.001 0.000 0.342 236 Y C 0.238 176.128 175.900 -0.017 0.000 0.979 236 Y CA -0.725 57.359 58.100 -0.027 0.000 1.161 236 Y CB 0.968 39.363 38.460 -0.109 0.000 1.155 236 Y HN 0.635 nan 8.280 nan 0.000 0.503 237 D N 3.696 123.917 120.400 -0.299 0.000 2.396 237 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 237 D C -0.074 176.021 176.300 -0.342 0.000 1.121 237 D CA -0.029 53.847 54.000 -0.207 0.000 0.853 237 D CB 0.884 41.674 40.800 -0.017 0.000 1.043 237 D HN 0.582 nan 8.370 nan 0.000 0.500 238 S N 2.175 117.737 115.700 -0.229 0.000 2.537 238 S HA 0.311 4.781 4.470 -0.000 0.000 0.246 238 S C 1.624 176.110 174.600 -0.189 0.000 1.036 238 S CA -0.054 58.071 58.200 -0.126 0.000 1.041 238 S CB 0.647 63.919 63.200 0.119 0.000 0.799 238 S HN 0.378 nan 8.310 nan 0.000 0.456 239 A N 1.268 123.871 122.820 -0.361 0.000 1.958 239 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 239 A C 1.316 178.459 177.584 -0.735 0.000 1.178 239 A CA 1.442 53.068 52.037 -0.684 0.000 0.642 239 A CB -0.886 17.597 19.000 -0.863 0.000 0.816 239 A HN 0.741 nan 8.150 nan 0.000 0.453 240 Y N -1.375 118.912 120.300 -0.023 0.000 2.555 240 Y HA 0.489 5.039 4.550 0.000 0.000 0.259 240 Y C 2.167 178.277 175.900 0.349 0.000 1.179 240 Y CA -0.207 57.990 58.100 0.162 0.000 1.230 240 Y CB -0.325 38.110 38.460 -0.042 0.000 1.146 240 Y HN 0.289 nan 8.280 nan 0.000 0.526 241 A N 0.257 123.305 122.820 0.381 0.000 1.972 241 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 241 A C 1.948 179.714 177.584 0.302 0.000 1.169 241 A CA 1.362 53.591 52.037 0.321 0.000 0.635 241 A CB -0.312 18.854 19.000 0.277 0.000 0.810 241 A HN 0.253 nan 8.150 nan 0.000 0.446 242 M N -1.267 118.517 119.600 0.306 0.000 2.686 242 M HA 0.051 4.531 4.480 -0.000 0.000 0.246 242 M C 0.650 176.959 176.300 0.015 0.000 1.096 242 M CA 0.426 55.732 55.300 0.009 0.000 1.076 242 M CB -1.346 30.941 32.600 -0.522 0.000 1.504 242 M HN 0.539 nan 8.290 nan 0.000 0.524 243 Y N -0.916 119.494 120.300 0.183 0.000 2.490 243 Y HA 0.160 4.709 4.550 -0.001 0.000 0.281 243 Y C 0.976 176.929 175.900 0.089 0.000 1.174 243 Y CA -0.487 57.694 58.100 0.135 0.000 1.295 243 Y CB -0.261 38.295 38.460 0.160 0.000 1.062 243 Y HN 0.095 nan 8.280 nan 0.000 0.522 244 M N -0.255 119.470 119.600 0.208 0.000 2.284 244 M HA -0.063 4.417 4.480 -0.000 0.000 0.351 244 M C 1.058 177.419 176.300 0.102 0.000 1.443 244 M CA 0.711 56.100 55.300 0.148 0.000 1.031 244 M CB 0.550 33.232 32.600 0.136 0.000 1.893 244 M HN 0.016 nan 8.290 nan 0.000 0.456 245 S N 1.572 117.325 115.700 0.087 0.000 2.591 245 S HA 0.157 4.626 4.470 -0.000 0.000 0.235 245 S C -0.076 174.558 174.600 0.057 0.000 1.074 245 S CA -0.211 58.028 58.200 0.064 0.000 0.925 245 S CB 0.225 63.457 63.200 0.053 0.000 0.818 245 S HN 0.733 nan 8.310 nan 0.000 0.535 246 D N 2.372 122.807 120.400 0.058 0.000 2.368 246 D HA 0.099 4.738 4.640 -0.000 0.000 0.240 246 D C -0.211 176.120 176.300 0.052 0.000 1.169 246 D CA 0.125 54.155 54.000 0.050 0.000 0.906 246 D CB 0.329 41.159 40.800 0.051 0.000 1.187 246 D HN 0.099 nan 8.370 nan 0.000 0.435 247 D N 0.827 121.252 120.400 0.042 0.000 2.662 247 D HA 0.005 4.645 4.640 -0.000 0.000 0.228 247 D C -0.857 175.467 176.300 0.040 0.000 1.093 247 D CA 0.008 54.031 54.000 0.038 0.000 1.075 247 D CB -0.863 39.954 40.800 0.028 0.000 1.122 247 D HN 0.215 nan 8.370 nan 0.000 0.475 248 N N 1.665 120.398 118.700 0.055 0.000 2.335 248 N HA 0.445 5.184 4.740 -0.000 0.000 0.304 248 N C -2.586 172.970 175.510 0.077 0.000 1.135 248 N CA -1.960 51.127 53.050 0.061 0.000 0.817 248 N CB 1.573 40.107 38.487 0.079 0.000 1.294 248 N HN 0.061 nan 8.380 nan 0.000 0.497 249 P HA 0.064 nan 4.420 nan 0.000 0.265 249 P C -0.156 177.228 177.300 0.140 0.000 1.193 249 P CA 0.204 63.351 63.100 0.079 0.000 0.765 249 P CB 0.767 32.486 31.700 0.032 0.000 0.823 250 R N 0.576 121.166 120.500 0.150 0.000 2.223 250 R HA 0.148 4.488 4.340 -0.000 0.000 0.198 250 R C 0.665 177.124 176.300 0.265 0.000 0.984 250 R CA 0.486 56.711 56.100 0.208 0.000 1.018 250 R CB 0.302 30.707 30.300 0.175 0.000 0.945 250 R HN 0.404 nan 8.270 nan 0.000 0.479 251 S N -0.273 115.539 115.700 0.187 0.000 2.538 251 S HA 0.193 4.662 4.470 -0.000 0.000 0.288 251 S C 0.524 175.004 174.600 -0.200 0.000 1.108 251 S CA -0.727 57.560 58.200 0.145 0.000 0.971 251 S CB 1.546 64.976 63.200 0.383 0.000 1.041 251 S HN 0.110 nan 8.310 nan 0.000 0.483 252 I N 4.197 124.309 120.570 -0.763 0.000 2.530 252 I HA 0.002 4.171 4.170 -0.000 0.000 0.257 252 I C 0.838 176.670 176.117 -0.475 0.000 1.179 252 I CA 1.624 62.350 61.300 -0.958 0.000 1.440 252 I CB -0.338 36.841 38.000 -1.368 0.000 1.087 252 I HN 0.740 nan 8.210 nan 0.000 0.440 253 F N 0.650 120.557 119.950 -0.071 0.000 2.748 253 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 253 F C 2.177 177.983 175.800 0.010 0.000 1.154 253 F CA 0.475 58.468 58.000 -0.011 0.000 1.446 253 F CB -0.947 38.083 39.000 0.049 0.000 1.112 253 F HN 0.186 nan 8.300 nan 0.000 0.584 254 E N 0.212 120.488 120.200 0.127 0.000 2.409 254 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 254 E C 0.360 176.975 176.600 0.026 0.000 1.024 254 E CA 0.397 56.842 56.400 0.076 0.000 0.861 254 E CB 0.094 29.826 29.700 0.053 0.000 0.788 254 E HN 0.187 nan 8.360 nan 0.000 0.521 255 I N 2.782 123.345 120.570 -0.012 0.000 2.301 255 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 255 I C -2.300 173.822 176.117 0.008 0.000 1.046 255 I CA -3.021 58.264 61.300 -0.026 0.000 1.282 255 I CB -0.002 37.951 38.000 -0.079 0.000 1.409 255 I HN -0.323 nan 8.210 nan 0.000 0.484 256 P HA 0.107 nan 4.420 nan 0.000 0.264 256 P C 1.015 178.321 177.300 0.010 0.000 1.183 256 P CA 0.767 63.877 63.100 0.017 0.000 0.763 256 P CB 0.614 32.319 31.700 0.009 0.000 0.807 257 G N 2.613 111.423 108.800 0.018 0.000 2.225 257 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 257 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 257 G C 1.258 176.172 174.900 0.022 0.000 0.988 257 G CA 0.576 45.684 45.100 0.012 0.000 0.625 257 G HN 0.674 nan 8.290 nan 0.000 0.527 258 A N 1.182 124.027 122.820 0.040 0.000 1.917 258 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 258 A C 2.154 179.826 177.584 0.146 0.000 1.182 258 A CA 2.456 54.529 52.037 0.059 0.000 0.633 258 A CB -0.444 18.577 19.000 0.036 0.000 0.819 258 A HN 1.182 nan 8.150 nan 0.000 0.448 259 E N 0.854 121.155 120.200 0.167 0.000 2.396 259 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 259 E C 1.067 177.686 176.600 0.033 0.000 1.023 259 E CA 1.588 58.045 56.400 0.094 0.000 0.857 259 E CB -0.522 29.168 29.700 -0.016 0.000 0.775 259 E HN 0.797 nan 8.360 nan 0.000 0.525 260 E N 0.200 120.413 120.200 0.022 0.000 2.452 260 E HA 0.030 4.380 4.350 -0.000 0.000 0.197 260 E C 1.592 178.182 176.600 -0.016 0.000 1.022 260 E CA 0.796 57.192 56.400 -0.006 0.000 0.890 260 E CB 0.787 30.480 29.700 -0.012 0.000 0.918 260 E HN 0.320 nan 8.360 nan 0.000 0.496 261 V N -3.788 116.123 119.914 -0.005 0.000 3.382 261 V HA 0.559 4.679 4.120 -0.000 0.000 0.296 261 V C 0.250 176.326 176.094 -0.030 0.000 1.529 261 V CA -0.165 62.115 62.300 -0.032 0.000 1.048 261 V CB 0.667 32.463 31.823 -0.044 0.000 0.878 261 V HN 0.048 nan 8.190 nan 0.000 0.442 262 A N 1.992 124.826 122.820 0.024 0.000 2.454 262 A HA 0.988 5.308 4.320 -0.000 0.000 0.302 262 A C -0.639 177.021 177.584 0.127 0.000 1.079 262 A CA -0.586 51.458 52.037 0.012 0.000 0.731 262 A CB 2.059 20.994 19.000 -0.108 0.000 1.299 262 A HN 0.722 nan 8.150 nan 0.000 0.413 263 M N -0.052 119.584 119.600 0.060 0.000 2.727 263 M HA 0.866 5.346 4.480 -0.000 0.000 0.300 263 M C -0.749 175.579 176.300 0.047 0.000 1.246 263 M CA -0.506 54.886 55.300 0.153 0.000 0.835 263 M CB 2.064 34.677 32.600 0.022 0.000 1.755 263 M HN 0.670 nan 8.290 nan 0.000 0.473 264 E N 0.359 120.634 120.200 0.125 0.000 2.272 264 E HA 0.519 4.868 4.350 -0.000 0.000 0.269 264 E C -1.824 174.809 176.600 0.054 0.000 0.877 264 E CA -0.521 55.933 56.400 0.089 0.000 0.755 264 E CB 2.572 32.340 29.700 0.114 0.000 1.192 264 E HN 0.803 nan 8.360 nan 0.000 0.422 265 T N 1.855 116.384 114.554 -0.041 0.000 2.876 265 T HA 0.843 5.193 4.350 -0.000 0.000 0.289 265 T C -1.341 173.131 174.700 -0.380 0.000 1.014 265 T CA -0.061 61.924 62.100 -0.191 0.000 0.986 265 T CB 1.308 70.109 68.868 -0.112 0.000 1.021 265 T HN 0.589 nan 8.240 nan 0.000 0.458 266 A N 2.564 124.916 122.820 -0.779 0.000 2.567 266 A HA 0.935 5.255 4.320 -0.000 0.000 0.289 266 A C -0.761 176.135 177.584 -1.146 0.000 1.177 266 A CA -0.696 50.706 52.037 -1.059 0.000 0.694 266 A CB 1.584 19.708 19.000 -1.460 0.000 1.292 266 A HN 1.005 nan 8.150 nan 0.000 0.425 267 S N -1.746 113.298 115.700 -1.094 0.000 2.550 267 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 267 S C -0.924 173.314 174.600 -0.604 0.000 1.145 267 S CA -0.426 57.388 58.200 -0.643 0.000 0.852 267 S CB 0.637 63.568 63.200 -0.449 0.000 1.119 267 S HN 0.681 nan 8.310 nan 0.000 0.465 268 F N 2.059 121.965 119.950 -0.074 0.000 2.811 268 F HA 0.154 4.681 4.527 -0.000 0.000 0.301 268 F C 2.405 178.142 175.800 -0.106 0.000 1.151 268 F CA 0.319 58.287 58.000 -0.055 0.000 1.412 268 F CB 0.028 38.946 39.000 -0.137 0.000 1.113 268 F HN 0.529 nan 8.300 nan 0.000 0.579 269 S N 0.089 115.795 115.700 0.010 0.000 2.359 269 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 269 S C 1.947 176.531 174.600 -0.027 0.000 1.039 269 S CA 1.352 59.569 58.200 0.028 0.000 1.042 269 S CB -0.109 63.036 63.200 -0.091 0.000 0.915 269 S HN 0.188 nan 8.310 nan 0.000 0.439 270 K N -0.036 120.256 120.400 -0.180 0.000 2.404 270 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 270 K C 0.672 177.553 176.600 0.469 0.000 1.023 270 K CA 0.350 56.670 56.287 0.055 0.000 1.094 270 K CB -0.044 32.445 32.500 -0.018 0.000 0.841 270 K HN 0.441 nan 8.250 nan 0.000 0.523 271 Y N -0.406 120.024 120.300 0.215 0.000 2.464 271 Y HA 0.283 4.833 4.550 -0.001 0.000 0.288 271 Y C 1.664 177.676 175.900 0.188 0.000 1.133 271 Y CA -0.181 58.037 58.100 0.196 0.000 1.223 271 Y CB -0.002 38.542 38.460 0.140 0.000 1.187 271 Y HN -0.045 nan 8.280 nan 0.000 0.539 272 A N -1.141 121.861 122.820 0.304 0.000 2.571 272 A HA 0.551 4.871 4.320 -0.000 0.000 0.274 272 A C 1.488 179.250 177.584 0.297 0.000 1.196 272 A CA 0.353 52.486 52.037 0.160 0.000 0.957 272 A CB -0.501 18.366 19.000 -0.222 0.000 1.150 272 A HN 0.478 nan 8.150 nan 0.000 0.539 273 G N -1.083 107.917 108.800 0.334 0.000 2.176 273 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 273 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 273 G C 0.142 175.284 174.900 0.404 0.000 1.024 273 G CA 0.350 45.646 45.100 0.326 0.000 0.755 273 G HN 0.372 nan 8.290 nan 0.000 0.507 274 F N 1.713 121.730 119.950 0.113 0.000 2.693 274 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 274 F C 2.600 178.424 175.800 0.040 0.000 1.143 274 F CA 0.740 58.797 58.000 0.093 0.000 1.389 274 F CB -0.487 38.610 39.000 0.161 0.000 1.060 274 F HN 0.320 nan 8.300 nan 0.000 0.535 275 T N -3.356 111.286 114.554 0.146 0.000 2.778 275 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 275 T C 2.304 177.019 174.700 0.025 0.000 1.050 275 T CA 1.516 63.637 62.100 0.034 0.000 1.137 275 T CB -0.617 68.221 68.868 -0.050 0.000 0.860 275 T HN 0.330 nan 8.240 nan 0.000 0.468 276 G N -0.192 108.618 108.800 0.017 0.000 2.796 276 G HA2 0.248 4.208 3.960 -0.000 0.000 0.210 276 G HA3 0.248 4.208 3.960 -0.000 0.000 0.210 276 G C 1.443 176.310 174.900 -0.054 0.000 1.146 276 G CA 0.275 45.367 45.100 -0.012 0.000 0.779 276 G HN 0.469 nan 8.290 nan 0.000 0.535 277 V N -0.086 119.757 119.914 -0.118 0.000 2.500 277 V HA 0.169 4.289 4.120 -0.000 0.000 0.243 277 V C 0.777 176.774 176.094 -0.162 0.000 1.039 277 V CA 0.360 62.487 62.300 -0.289 0.000 1.053 277 V CB -0.425 30.891 31.823 -0.845 0.000 0.695 277 V HN 0.390 nan 8.190 nan 0.000 0.463 278 R N 0.370 120.865 120.500 -0.009 0.000 2.011 278 R HA -0.046 4.294 4.340 -0.000 0.000 0.379 278 R C -1.213 175.215 176.300 0.214 0.000 1.107 278 R CA 0.232 56.397 56.100 0.108 0.000 0.754 278 R CB -1.769 28.577 30.300 0.077 0.000 2.460 278 R HN 0.285 nan 8.270 nan 0.000 0.482 279 L N 0.952 122.396 121.223 0.367 0.000 2.710 279 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 279 L C 0.153 177.341 176.870 0.530 0.000 0.940 279 L CA 0.452 55.578 54.840 0.475 0.000 0.944 279 L CB 2.034 44.434 42.059 0.569 0.000 1.348 279 L HN 0.743 nan 8.230 nan 0.000 0.425 280 G N 2.938 111.991 108.800 0.422 0.000 3.021 280 G HA2 0.780 4.740 3.960 -0.000 0.000 0.290 280 G HA3 0.780 4.740 3.960 -0.000 0.000 0.290 280 G C -2.159 173.035 174.900 0.491 0.000 1.291 280 G CA -0.242 45.040 45.100 0.303 0.000 0.834 280 G HN 0.696 nan 8.290 nan 0.000 0.564 281 W N -1.784 119.611 121.300 0.158 0.000 3.146 281 W HA 0.749 5.408 4.660 -0.001 0.000 0.319 281 W C -1.276 175.345 176.519 0.170 0.000 1.258 281 W CA -1.089 56.383 57.345 0.212 0.000 1.189 281 W CB 0.957 30.567 29.460 0.249 0.000 1.412 281 W HN 0.586 nan 8.180 nan 0.000 0.567 282 T N 1.897 116.697 114.554 0.409 0.000 2.876 282 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 282 T C -1.374 173.583 174.700 0.427 0.000 1.014 282 T CA -0.629 61.607 62.100 0.227 0.000 0.986 282 T CB 1.844 70.685 68.868 -0.045 0.000 1.021 282 T HN 0.428 nan 8.240 nan 0.000 0.458 283 V N 4.251 124.355 119.914 0.316 0.000 2.409 283 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 283 V C -0.462 175.739 176.094 0.178 0.000 1.020 283 V CA -0.738 61.716 62.300 0.257 0.000 0.848 283 V CB 1.247 33.118 31.823 0.081 0.000 0.990 283 V HN 0.754 nan 8.190 nan 0.000 0.430 284 I N 7.314 127.988 120.570 0.172 0.000 2.382 284 I HA 0.411 4.580 4.170 -0.000 0.000 0.286 284 I C -2.396 173.733 176.117 0.020 0.000 1.002 284 I CA -2.041 59.302 61.300 0.072 0.000 1.135 284 I CB 2.364 40.354 38.000 -0.018 0.000 1.288 284 I HN 0.403 nan 8.210 nan 0.000 0.448 285 P HA 0.177 nan 4.420 nan 0.000 0.274 285 P C 0.053 177.306 177.300 -0.079 0.000 1.231 285 P CA -0.418 62.584 63.100 -0.163 0.000 0.790 285 P CB 1.048 32.616 31.700 -0.219 0.000 0.951 286 K N 1.104 121.455 120.400 -0.082 0.000 2.209 286 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 286 K C 1.403 177.965 176.600 -0.064 0.000 1.048 286 K CA 1.486 57.736 56.287 -0.061 0.000 0.940 286 K CB -0.142 32.322 32.500 -0.060 0.000 0.729 286 K HN 0.435 nan 8.250 nan 0.000 0.451 287 K N 0.514 120.876 120.400 -0.064 0.000 2.404 287 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 287 K C -0.172 176.399 176.600 -0.049 0.000 1.023 287 K CA -0.192 56.065 56.287 -0.051 0.000 1.094 287 K CB 0.264 32.738 32.500 -0.043 0.000 0.841 287 K HN -0.044 nan 8.250 nan 0.000 0.523 288 L N 2.281 123.469 121.223 -0.058 0.000 2.325 288 L HA 0.236 4.576 4.340 -0.000 0.000 0.284 288 L C -0.998 175.803 176.870 -0.116 0.000 1.089 288 L CA 0.227 55.022 54.840 -0.075 0.000 0.836 288 L CB 0.085 42.103 42.059 -0.068 0.000 1.184 288 L HN -0.033 nan 8.230 nan 0.000 0.444 289 L N 5.107 126.270 121.223 -0.099 0.000 2.381 289 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 289 L C -0.662 176.188 176.870 -0.034 0.000 0.997 289 L CA -1.013 53.789 54.840 -0.063 0.000 0.818 289 L CB 1.506 43.566 42.059 0.001 0.000 1.310 289 L HN 0.340 nan 8.230 nan 0.000 0.416 290 Y N 0.315 120.679 120.300 0.106 0.000 2.296 290 Y HA -0.076 4.474 4.550 -0.000 0.000 0.343 290 Y C 1.865 177.806 175.900 0.069 0.000 1.292 290 Y CA 0.475 58.635 58.100 0.100 0.000 1.490 290 Y CB 0.767 39.321 38.460 0.157 0.000 1.359 290 Y HN 0.739 nan 8.280 nan 0.000 0.599 291 S N -0.594 115.252 115.700 0.244 0.000 2.462 291 S HA -0.203 4.267 4.470 -0.000 0.000 0.243 291 S C 0.875 175.540 174.600 0.108 0.000 1.003 291 S CA 1.519 59.793 58.200 0.124 0.000 0.970 291 S CB -0.499 62.745 63.200 0.073 0.000 0.762 291 S HN 0.792 nan 8.310 nan 0.000 0.510 292 D N -0.519 119.969 120.400 0.146 0.000 2.369 292 D HA 0.298 4.938 4.640 -0.000 0.000 0.211 292 D C 1.366 177.760 176.300 0.156 0.000 1.077 292 D CA 0.476 54.550 54.000 0.123 0.000 0.842 292 D CB -0.399 40.461 40.800 0.099 0.000 0.947 292 D HN 0.573 nan 8.370 nan 0.000 0.509 293 G N 0.003 108.908 108.800 0.175 0.000 2.175 293 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 293 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 293 G C -0.111 174.889 174.900 0.167 0.000 0.982 293 G CA -0.096 45.086 45.100 0.136 0.000 0.641 293 G HN 0.378 nan 8.290 nan 0.000 0.527 294 F N 3.115 123.148 119.950 0.137 0.000 2.456 294 F HA 0.553 5.079 4.527 -0.000 0.000 0.358 294 F C -1.817 174.079 175.800 0.160 0.000 1.095 294 F CA -2.132 55.965 58.000 0.162 0.000 1.216 294 F CB 1.082 40.206 39.000 0.207 0.000 1.125 294 F HN -0.080 nan 8.300 nan 0.000 0.549 295 P HA 0.027 nan 4.420 nan 0.000 0.271 295 P C 0.725 177.952 177.300 -0.122 0.000 1.233 295 P CA 0.042 62.984 63.100 -0.263 0.000 0.764 295 P CB 0.975 32.478 31.700 -0.328 0.000 0.825 296 V N 4.080 123.905 119.914 -0.149 0.000 2.324 296 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 296 V C 2.407 178.516 176.094 0.026 0.000 1.060 296 V CA 2.698 64.896 62.300 -0.171 0.000 1.042 296 V CB -1.611 29.972 31.823 -0.400 0.000 0.650 296 V HN 0.622 nan 8.190 nan 0.000 0.450 297 A N -0.513 122.311 122.820 0.007 0.000 2.032 297 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 297 A C 2.299 180.003 177.584 0.201 0.000 1.165 297 A CA 2.215 54.321 52.037 0.114 0.000 0.645 297 A CB -0.465 18.667 19.000 0.221 0.000 0.807 297 A HN 0.601 nan 8.150 nan 0.000 0.453 298 K N -0.832 119.649 120.400 0.136 0.000 2.103 298 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 298 K C 1.362 178.156 176.600 0.323 0.000 1.052 298 K CA 1.157 57.553 56.287 0.183 0.000 0.945 298 K CB -0.128 32.358 32.500 -0.024 0.000 0.722 298 K HN 0.336 nan 8.250 nan 0.000 0.443 299 D N 0.354 121.017 120.400 0.439 0.000 2.144 299 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 299 D C 1.541 177.958 176.300 0.196 0.000 0.978 299 D CA 0.789 54.996 54.000 0.344 0.000 0.833 299 D CB -0.109 40.938 40.800 0.413 0.000 0.961 299 D HN 0.021 nan 8.370 nan 0.000 0.470 300 F N 1.812 121.738 119.950 -0.039 0.000 2.134 300 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 300 F C 1.979 177.693 175.800 -0.143 0.000 1.097 300 F CA 1.107 58.970 58.000 -0.228 0.000 1.264 300 F CB -0.365 38.297 39.000 -0.562 0.000 1.001 300 F HN -0.061 nan 8.300 nan 0.000 0.479 301 N N 0.350 119.090 118.700 0.066 0.000 2.104 301 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 301 N C 2.161 177.712 175.510 0.067 0.000 1.024 301 N CA 1.288 54.467 53.050 0.216 0.000 0.853 301 N CB -0.221 38.489 38.487 0.373 0.000 1.008 301 N HN 0.151 nan 8.380 nan 0.000 0.424 302 R N 1.252 121.793 120.500 0.069 0.000 2.073 302 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 302 R C 2.255 178.539 176.300 -0.027 0.000 1.134 302 R CA 0.942 57.067 56.100 0.042 0.000 0.952 302 R CB -0.827 29.517 30.300 0.073 0.000 0.850 302 R HN 0.264 nan 8.270 nan 0.000 0.433 303 I N 0.541 121.056 120.570 -0.091 0.000 2.151 303 I HA -0.267 3.902 4.170 -0.000 0.000 0.243 303 I C 2.122 178.130 176.117 -0.182 0.000 1.080 303 I CA 1.277 62.485 61.300 -0.153 0.000 1.339 303 I CB -0.906 36.964 38.000 -0.216 0.000 1.039 303 I HN 0.149 nan 8.210 nan 0.000 0.409 304 I N 0.389 120.783 120.570 -0.293 0.000 2.394 304 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 304 I C 2.579 178.734 176.117 0.063 0.000 1.136 304 I CA 1.190 62.403 61.300 -0.145 0.000 1.425 304 I CB -0.531 37.339 38.000 -0.216 0.000 1.079 304 I HN 0.235 nan 8.210 nan 0.000 0.425 305 C N -0.731 118.582 119.300 0.021 0.000 2.485 305 C HA -0.001 4.458 4.460 -0.000 0.000 0.277 305 C C 2.562 177.550 174.990 -0.004 0.000 1.376 305 C CA 1.141 60.170 59.018 0.018 0.000 1.759 305 C CB -1.057 26.694 27.740 0.018 0.000 1.970 305 C HN 0.491 nan 8.230 nan 0.000 0.509 306 T N -1.671 112.883 114.554 0.000 0.000 3.034 306 T HA 0.003 4.353 4.350 -0.000 0.000 0.248 306 T C 1.301 176.009 174.700 0.012 0.000 1.040 306 T CA 0.849 62.946 62.100 -0.004 0.000 1.107 306 T CB -0.057 68.807 68.868 -0.007 0.000 0.932 306 T HN 0.510 nan 8.240 nan 0.000 0.474 307 C N 0.979 120.300 119.300 0.035 0.000 3.183 307 C HA 0.607 5.067 4.460 -0.000 0.000 0.285 307 C C -0.175 174.916 174.990 0.167 0.000 1.313 307 C CA -0.955 58.098 59.018 0.058 0.000 1.711 307 C CB -1.047 26.700 27.740 0.012 0.000 2.135 307 C HN 0.473 nan 8.230 nan 0.000 0.651 308 F N 0.776 120.701 119.950 -0.042 0.000 2.668 308 F HA 0.475 5.002 4.527 -0.000 0.000 0.309 308 F C -0.421 175.376 175.800 -0.006 0.000 1.117 308 F CA -0.805 57.185 58.000 -0.017 0.000 0.951 308 F CB 1.076 40.058 39.000 -0.031 0.000 1.323 308 F HN -0.249 nan 8.300 nan 0.000 0.451 309 N N 1.849 120.249 118.700 -0.500 0.000 2.291 309 N HA 0.403 5.143 4.740 -0.000 0.000 0.244 309 N C -0.375 174.791 175.510 -0.573 0.000 1.216 309 N CA 0.733 53.558 53.050 -0.376 0.000 0.879 309 N CB 1.027 39.452 38.487 -0.103 0.000 1.167 309 N HN 1.077 nan 8.380 nan 0.000 0.515 310 G N 0.211 108.199 108.800 -1.353 0.000 2.692 310 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 310 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 310 G C -0.336 174.180 174.900 -0.640 0.000 1.243 310 G CA -0.525 44.093 45.100 -0.802 0.000 0.782 310 G HN 0.354 nan 8.290 nan 0.000 0.625 311 A N 0.981 123.785 122.820 -0.026 0.000 2.406 311 A HA 0.747 5.067 4.320 -0.000 0.000 0.243 311 A C 1.348 178.956 177.584 0.039 0.000 1.082 311 A CA 1.214 53.348 52.037 0.163 0.000 0.786 311 A CB 0.531 19.709 19.000 0.297 0.000 1.029 311 A HN 2.468 nan 8.150 nan 0.000 0.495 312 S N 0.638 116.365 115.700 0.045 0.000 2.546 312 S HA -0.018 4.452 4.470 -0.000 0.000 0.290 312 S C 1.490 176.087 174.600 -0.006 0.000 1.290 312 S CA 0.043 58.241 58.200 -0.003 0.000 1.069 312 S CB -0.098 63.097 63.200 -0.010 0.000 0.846 312 S HN 0.886 nan 8.310 nan 0.000 0.495 313 N N 5.932 124.609 118.700 -0.039 0.000 2.205 313 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 313 N C 1.383 176.871 175.510 -0.038 0.000 1.015 313 N CA 1.977 55.000 53.050 -0.045 0.000 0.862 313 N CB -0.643 37.789 38.487 -0.091 0.000 0.986 313 N HN 0.715 nan 8.380 nan 0.000 0.429 314 I N 0.165 120.706 120.570 -0.049 0.000 2.286 314 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 314 I C 2.056 178.141 176.117 -0.053 0.000 1.104 314 I CA 0.724 61.990 61.300 -0.057 0.000 1.397 314 I CB -0.237 37.717 38.000 -0.077 0.000 1.072 314 I HN 0.066 nan 8.210 nan 0.000 0.417 315 S N 0.265 115.933 115.700 -0.054 0.000 2.368 315 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 315 S C 1.964 176.607 174.600 0.071 0.000 1.030 315 S CA 1.306 59.477 58.200 -0.047 0.000 0.999 315 S CB -0.304 62.883 63.200 -0.023 0.000 0.844 315 S HN 0.457 nan 8.310 nan 0.000 0.459 316 Q N 0.698 120.539 119.800 0.068 0.000 2.096 316 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 316 Q C 2.528 178.552 176.000 0.040 0.000 0.982 316 Q CA 1.444 57.293 55.803 0.077 0.000 0.850 316 Q CB -0.386 28.392 28.738 0.068 0.000 0.901 316 Q HN 0.611 nan 8.270 nan 0.000 0.422 317 A N 0.863 123.694 122.820 0.019 0.000 1.972 317 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 317 A C 2.244 179.843 177.584 0.025 0.000 1.169 317 A CA 1.577 53.620 52.037 0.010 0.000 0.635 317 A CB -0.969 18.027 19.000 -0.006 0.000 0.810 317 A HN 0.483 nan 8.150 nan 0.000 0.446 318 G N -0.544 108.294 108.800 0.063 0.000 2.402 318 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 318 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 318 G C 1.740 176.691 174.900 0.084 0.000 1.162 318 G CA 1.267 46.464 45.100 0.163 0.000 0.777 318 G HN 0.752 nan 8.290 nan 0.000 0.539 319 A N 0.435 123.240 122.820 -0.025 0.000 1.902 319 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 319 A C 2.354 179.781 177.584 -0.262 0.000 1.181 319 A CA 1.616 53.346 52.037 -0.511 0.000 0.623 319 A CB -0.471 18.225 19.000 -0.507 0.000 0.818 319 A HN 0.388 nan 8.150 nan 0.000 0.443 320 L N -0.190 120.984 121.223 -0.083 0.000 2.012 320 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 320 L C 2.708 179.560 176.870 -0.030 0.000 1.073 320 L CA 2.246 57.067 54.840 -0.031 0.000 0.748 320 L CB -0.592 41.463 42.059 -0.007 0.000 0.891 320 L HN 0.354 nan 8.230 nan 0.000 0.431 321 A N -1.928 120.876 122.820 -0.026 0.000 2.015 321 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 321 A C 2.350 179.925 177.584 -0.016 0.000 1.163 321 A CA 1.507 53.538 52.037 -0.010 0.000 0.646 321 A CB -1.353 17.655 19.000 0.013 0.000 0.806 321 A HN 0.633 nan 8.150 nan 0.000 0.448 322 C N -0.744 118.521 119.300 -0.057 0.000 2.425 322 C HA 0.022 4.481 4.460 -0.000 0.000 0.277 322 C C 1.442 176.454 174.990 0.038 0.000 1.280 322 C CA 0.321 59.328 59.018 -0.019 0.000 1.744 322 C CB -1.283 26.411 27.740 -0.077 0.000 1.989 322 C HN 0.529 nan 8.230 nan 0.000 0.491 323 L N 2.145 123.382 121.223 0.023 0.000 2.719 323 L HA 0.245 4.585 4.340 -0.000 0.000 0.236 323 L C 0.416 177.262 176.870 -0.040 0.000 1.285 323 L CA 0.175 55.011 54.840 -0.006 0.000 1.222 323 L CB -1.053 41.009 42.059 0.005 0.000 1.493 323 L HN 0.464 nan 8.230 nan 0.000 0.415 324 T N -4.525 110.008 114.554 -0.036 0.000 2.816 324 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 324 T C -2.429 172.247 174.700 -0.041 0.000 1.230 324 T CA -1.614 60.464 62.100 -0.037 0.000 1.007 324 T CB 2.232 71.087 68.868 -0.021 0.000 1.289 324 T HN -0.227 nan 8.240 nan 0.000 0.508 325 P HA -0.074 nan 4.420 nan 0.000 0.215 325 P C 1.392 178.674 177.300 -0.029 0.000 1.157 325 P CA 1.105 64.180 63.100 -0.043 0.000 0.874 325 P CB 0.188 31.865 31.700 -0.038 0.000 0.790 326 E N -0.767 119.422 120.200 -0.017 0.000 2.077 326 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 326 E C 2.192 178.795 176.600 0.005 0.000 0.989 326 E CA 1.296 57.693 56.400 -0.005 0.000 0.800 326 E CB -0.814 28.886 29.700 0.000 0.000 0.746 326 E HN 0.160 nan 8.360 nan 0.000 0.452 327 G N 0.774 109.576 108.800 0.004 0.000 2.408 327 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 327 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 327 G C 1.530 176.445 174.900 0.026 0.000 1.150 327 G CA 0.427 45.538 45.100 0.019 0.000 0.776 327 G HN 0.161 nan 8.290 nan 0.000 0.542 328 L N 0.072 121.294 121.223 -0.002 0.000 2.109 328 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 328 L C 2.711 179.585 176.870 0.007 0.000 1.086 328 L CA 1.331 56.163 54.840 -0.014 0.000 0.760 328 L CB -0.287 41.728 42.059 -0.074 0.000 0.910 328 L HN 0.349 nan 8.230 nan 0.000 0.437 329 E N 0.649 120.848 120.200 -0.001 0.000 2.077 329 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 329 E C 2.235 178.871 176.600 0.061 0.000 0.989 329 E CA 1.217 57.628 56.400 0.018 0.000 0.800 329 E CB 0.006 29.706 29.700 0.000 0.000 0.746 329 E HN 0.430 nan 8.360 nan 0.000 0.452 330 A N 1.181 124.028 122.820 0.046 0.000 1.883 330 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 330 A C 2.267 179.892 177.584 0.067 0.000 1.186 330 A CA 1.908 53.975 52.037 0.051 0.000 0.624 330 A CB -0.578 18.450 19.000 0.046 0.000 0.822 330 A HN 0.330 nan 8.150 nan 0.000 0.444 331 M N -1.728 117.920 119.600 0.081 0.000 2.117 331 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 331 M C 2.311 178.650 176.300 0.065 0.000 1.065 331 M CA 1.799 57.155 55.300 0.093 0.000 1.114 331 M CB -0.760 31.903 32.600 0.105 0.000 1.361 331 M HN 0.634 nan 8.290 nan 0.000 0.408 332 H N 0.699 119.747 119.070 -0.036 0.000 2.319 332 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 332 H C 2.042 177.351 175.328 -0.031 0.000 1.092 332 H CA 1.993 58.006 56.048 -0.057 0.000 1.302 332 H CB 0.131 29.861 29.762 -0.053 0.000 1.373 332 H HN 0.187 nan 8.280 nan 0.000 0.497 333 K N -0.039 120.389 120.400 0.048 0.000 2.032 333 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 333 K C 2.344 178.930 176.600 -0.024 0.000 1.048 333 K CA 1.373 57.663 56.287 0.005 0.000 0.927 333 K CB -0.201 32.315 32.500 0.028 0.000 0.712 333 K HN 0.060 nan 8.250 nan 0.000 0.441 334 V N 0.826 120.732 119.914 -0.014 0.000 2.261 334 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 334 V C 2.120 178.207 176.094 -0.011 0.000 1.047 334 V CA 1.928 64.211 62.300 -0.028 0.000 1.015 334 V CB -0.367 31.505 31.823 0.082 0.000 0.642 334 V HN 0.289 nan 8.190 nan 0.000 0.446 335 I N 0.629 121.191 120.570 -0.013 0.000 2.179 335 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 335 I C 2.606 178.648 176.117 -0.124 0.000 1.088 335 I CA 1.775 62.995 61.300 -0.133 0.000 1.357 335 I CB -0.924 36.800 38.000 -0.460 0.000 1.051 335 I HN 0.407 nan 8.210 nan 0.000 0.409 336 G N 0.549 109.231 108.800 -0.195 0.000 2.440 336 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 336 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 336 G C 1.626 176.501 174.900 -0.041 0.000 1.154 336 G CA 0.860 45.863 45.100 -0.161 0.000 0.767 336 G HN 0.407 nan 8.290 nan 0.000 0.552 337 F N 0.438 120.295 119.950 -0.156 0.000 2.102 337 F HA -0.037 4.490 4.527 0.001 0.000 0.298 337 F C 2.437 178.191 175.800 -0.076 0.000 1.105 337 F CA 1.150 59.058 58.000 -0.153 0.000 1.239 337 F CB -0.175 38.678 39.000 -0.246 0.000 0.991 337 F HN 0.151 nan 8.300 nan 0.000 0.474 338 Y N 1.063 121.393 120.300 0.049 0.000 2.352 338 Y HA -0.103 4.446 4.550 -0.001 0.000 0.292 338 Y C 2.299 178.116 175.900 -0.139 0.000 1.136 338 Y CA 1.149 59.199 58.100 -0.084 0.000 1.227 338 Y CB -0.991 37.559 38.460 0.149 0.000 0.991 338 Y HN 0.101 nan 8.280 nan 0.000 0.545 339 K N -0.259 120.196 120.400 0.092 0.000 2.097 339 K HA -0.201 4.118 4.320 -0.000 0.000 0.205 339 K C 1.997 178.564 176.600 -0.055 0.000 1.050 339 K CA 1.452 57.758 56.287 0.031 0.000 0.938 339 K CB -0.048 32.468 32.500 0.026 0.000 0.718 339 K HN 0.102 nan 8.250 nan 0.000 0.442 340 E N 1.533 121.662 120.200 -0.118 0.000 2.072 340 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 340 E C 1.498 177.999 176.600 -0.165 0.000 0.985 340 E CA 1.345 57.663 56.400 -0.136 0.000 0.801 340 E CB -0.169 29.443 29.700 -0.147 0.000 0.750 340 E HN 0.157 nan 8.360 nan 0.000 0.452 341 N N -0.206 118.332 118.700 -0.269 0.000 2.060 341 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 341 N C 1.732 177.188 175.510 -0.090 0.000 1.028 341 N CA 2.085 55.024 53.050 -0.186 0.000 0.861 341 N CB -0.938 37.437 38.487 -0.186 0.000 1.029 341 N HN 0.248 nan 8.380 nan 0.000 0.428 342 T N 1.545 116.042 114.554 -0.096 0.000 2.746 342 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 342 T C 1.542 176.230 174.700 -0.019 0.000 1.039 342 T CA 0.957 63.015 62.100 -0.070 0.000 1.142 342 T CB -0.237 68.571 68.868 -0.099 0.000 0.866 342 T HN 0.265 nan 8.240 nan 0.000 0.444 343 N N 1.344 120.030 118.700 -0.024 0.000 2.069 343 N HA -0.017 4.722 4.740 -0.000 0.000 0.191 343 N C 1.913 177.433 175.510 0.016 0.000 1.031 343 N CA 1.022 54.070 53.050 -0.003 0.000 0.852 343 N CB -0.489 37.991 38.487 -0.012 0.000 1.018 343 N HN 0.400 nan 8.380 nan 0.000 0.423 344 I N 1.138 121.712 120.570 0.007 0.000 2.127 344 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 344 I C 2.086 178.247 176.117 0.073 0.000 1.075 344 I CA 1.084 62.400 61.300 0.026 0.000 1.334 344 I CB -0.315 37.690 38.000 0.008 0.000 1.040 344 I HN 0.038 nan 8.210 nan 0.000 0.405 345 I N 0.598 121.231 120.570 0.106 0.000 2.179 345 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 345 I C 2.523 178.798 176.117 0.264 0.000 1.088 345 I CA 1.619 63.053 61.300 0.224 0.000 1.357 345 I CB -0.364 37.781 38.000 0.242 0.000 1.051 345 I HN 0.136 nan 8.210 nan 0.000 0.409 346 I N 0.911 121.573 120.570 0.153 0.000 2.113 346 I HA -0.372 3.797 4.170 -0.000 0.000 0.242 346 I C 2.195 178.384 176.117 0.120 0.000 1.064 346 I CA 1.684 63.057 61.300 0.122 0.000 1.320 346 I CB -0.508 37.523 38.000 0.051 0.000 1.028 346 I HN 0.266 nan 8.210 nan 0.000 0.406 347 D N 0.218 120.665 120.400 0.079 0.000 2.123 347 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 347 D C 2.215 178.546 176.300 0.052 0.000 0.992 347 D CA 1.724 55.755 54.000 0.053 0.000 0.833 347 D CB -0.526 40.293 40.800 0.033 0.000 0.954 347 D HN 0.315 nan 8.370 nan 0.000 0.455 348 T N 0.424 115.009 114.554 0.051 0.000 2.635 348 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 348 T C 1.855 176.510 174.700 -0.076 0.000 1.040 348 T CA 1.021 63.104 62.100 -0.028 0.000 1.156 348 T CB -0.546 68.285 68.868 -0.061 0.000 0.863 348 T HN 0.104 nan 8.240 nan 0.000 0.430 349 F N 1.674 121.636 119.950 0.020 0.000 2.234 349 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 349 F C 2.908 178.729 175.800 0.035 0.000 1.087 349 F CA 1.308 59.299 58.000 -0.014 0.000 1.340 349 F CB -1.011 37.897 39.000 -0.154 0.000 1.031 349 F HN 0.262 nan 8.300 nan 0.000 0.500 350 T N -2.751 111.893 114.554 0.151 0.000 2.737 350 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 350 T C 2.267 176.988 174.700 0.035 0.000 1.038 350 T CA 1.227 63.366 62.100 0.064 0.000 1.144 350 T CB -1.082 67.804 68.868 0.029 0.000 0.866 350 T HN 0.298 nan 8.240 nan 0.000 0.434 351 S N 1.975 117.694 115.700 0.031 0.000 2.402 351 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 351 S C 1.952 176.558 174.600 0.010 0.000 1.030 351 S CA 0.954 59.161 58.200 0.012 0.000 1.003 351 S CB -1.013 62.192 63.200 0.008 0.000 0.813 351 S HN 0.561 nan 8.310 nan 0.000 0.477 352 L N 0.892 122.138 121.223 0.039 0.000 2.599 352 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 352 L C 1.828 178.663 176.870 -0.058 0.000 1.141 352 L CA 0.383 55.255 54.840 0.054 0.000 0.877 352 L CB -0.626 41.534 42.059 0.168 0.000 1.009 352 L HN 0.663 nan 8.230 nan 0.000 0.447 353 G N -1.200 107.551 108.800 -0.082 0.000 2.136 353 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 353 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 353 G C -0.055 174.633 174.900 -0.354 0.000 0.989 353 G CA -0.404 44.573 45.100 -0.204 0.000 0.682 353 G HN 0.239 nan 8.290 nan 0.000 0.522 354 Y N 1.086 121.293 120.300 -0.154 0.000 2.304 354 Y HA 0.400 4.950 4.550 0.000 0.000 0.327 354 Y C 0.722 176.490 175.900 -0.219 0.000 1.209 354 Y CA -0.389 57.568 58.100 -0.238 0.000 1.299 354 Y CB 0.692 38.993 38.460 -0.265 0.000 1.249 354 Y HN 0.059 nan 8.280 nan 0.000 0.519 355 D N 2.458 122.798 120.400 -0.100 0.000 2.342 355 D HA 0.173 4.812 4.640 -0.000 0.000 0.260 355 D C -0.722 175.424 176.300 -0.256 0.000 1.278 355 D CA 0.217 54.116 54.000 -0.168 0.000 0.910 355 D CB 0.822 41.629 40.800 0.012 0.000 1.079 355 D HN 0.227 nan 8.370 nan 0.000 0.496 356 V N 4.041 123.720 119.914 -0.390 0.000 2.555 356 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 356 V C -1.459 174.359 176.094 -0.462 0.000 1.038 356 V CA -0.439 61.683 62.300 -0.296 0.000 0.887 356 V CB 1.051 32.792 31.823 -0.136 0.000 0.991 356 V HN 0.378 nan 8.190 nan 0.000 0.434 357 Y N 3.965 124.309 120.300 0.073 0.000 2.662 357 Y HA 0.871 5.421 4.550 0.001 0.000 0.335 357 Y C 1.008 176.882 175.900 -0.044 0.000 1.066 357 Y CA 0.301 58.422 58.100 0.036 0.000 1.116 357 Y CB 1.753 40.237 38.460 0.040 0.000 1.308 357 Y HN 1.157 nan 8.280 nan 0.000 0.502 358 G N 0.373 109.196 108.800 0.039 0.000 2.552 358 G HA2 0.105 4.065 3.960 -0.000 0.000 0.265 358 G HA3 0.105 4.065 3.960 -0.000 0.000 0.265 358 G C 0.808 175.693 174.900 -0.026 0.000 1.234 358 G CA 0.250 45.311 45.100 -0.065 0.000 0.944 358 G HN 2.045 nan 8.290 nan 0.000 0.568 359 G N -1.290 107.480 108.800 -0.050 0.000 2.225 359 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.267 359 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.267 359 G C 0.828 175.714 174.900 -0.022 0.000 1.024 359 G CA 1.976 47.048 45.100 -0.045 0.000 0.784 359 G HN 1.678 nan 8.290 nan 0.000 0.507 360 K N -0.978 119.414 120.400 -0.013 0.000 2.412 360 K HA 0.215 4.535 4.320 -0.000 0.000 0.201 360 K C 1.480 178.101 176.600 0.035 0.000 1.275 360 K CA 0.788 57.084 56.287 0.014 0.000 0.910 360 K CB 0.168 32.681 32.500 0.022 0.000 1.346 360 K HN 0.124 nan 8.250 nan 0.000 0.490 361 N N 0.336 119.054 118.700 0.030 0.000 2.200 361 N HA 0.315 5.054 4.740 -0.000 0.000 0.224 361 N C -1.199 174.363 175.510 0.087 0.000 1.179 361 N CA 0.393 53.489 53.050 0.075 0.000 0.877 361 N CB 1.804 40.331 38.487 0.067 0.000 1.072 361 N HN 0.232 nan 8.380 nan 0.000 0.519 362 A N 0.694 123.507 122.820 -0.012 0.000 2.605 362 A HA 0.504 4.824 4.320 -0.000 0.000 0.294 362 A C -2.618 174.740 177.584 -0.377 0.000 1.062 362 A CA -0.851 51.059 52.037 -0.211 0.000 0.682 362 A CB 1.509 20.354 19.000 -0.258 0.000 1.278 362 A HN -0.179 nan 8.150 nan 0.000 0.410 363 P HA 0.237 nan 4.420 nan 0.000 0.253 363 P C -1.033 175.658 177.300 -1.016 0.000 1.508 363 P CA 0.518 63.053 63.100 -0.941 0.000 0.883 363 P CB -0.518 30.303 31.700 -1.464 0.000 1.519 364 Y N -0.212 119.845 120.300 -0.405 0.000 2.425 364 Y HA 0.384 4.934 4.550 -0.001 0.000 0.344 364 Y C 0.403 176.187 175.900 -0.193 0.000 0.969 364 Y CA -1.694 56.226 58.100 -0.301 0.000 1.052 364 Y CB 2.259 40.489 38.460 -0.383 0.000 1.215 364 Y HN -0.233 nan 8.280 nan 0.000 0.451 365 V N 1.673 121.625 119.914 0.064 0.000 2.581 365 V HA 0.533 4.653 4.120 -0.000 0.000 0.303 365 V C -1.305 174.856 176.094 0.112 0.000 1.041 365 V CA -0.816 61.506 62.300 0.038 0.000 0.907 365 V CB 1.990 33.801 31.823 -0.020 0.000 0.994 365 V HN 0.937 nan 8.190 nan 0.000 0.442 366 W N 6.400 127.630 121.300 -0.117 0.000 2.338 366 W HA 0.665 5.324 4.660 -0.001 0.000 0.315 366 W C -1.764 174.837 176.519 0.135 0.000 1.005 366 W CA -0.743 56.568 57.345 -0.056 0.000 1.380 366 W CB 1.799 31.146 29.460 -0.188 0.000 1.235 366 W HN 0.611 nan 8.180 nan 0.000 0.409 367 V N 5.790 125.617 119.914 -0.145 0.000 2.394 367 V HA 0.071 4.191 4.120 -0.000 0.000 0.282 367 V C 0.080 176.040 176.094 -0.223 0.000 1.031 367 V CA -0.504 61.620 62.300 -0.293 0.000 0.881 367 V CB 1.135 32.509 31.823 -0.748 0.000 0.982 367 V HN 0.354 nan 8.190 nan 0.000 0.451 368 H N 4.625 123.489 119.070 -0.345 0.000 2.668 368 H HA 0.419 4.974 4.556 -0.001 0.000 0.303 368 H C -1.169 173.817 175.328 -0.571 0.000 1.074 368 H CA -1.088 54.578 56.048 -0.637 0.000 1.406 368 H CB 0.507 30.030 29.762 -0.399 0.000 1.442 368 H HN 0.453 nan 8.280 nan 0.000 0.482 369 F N 7.716 127.408 119.950 -0.430 0.000 2.453 369 F HA 0.294 4.822 4.527 0.002 0.000 0.358 369 F C -2.090 173.461 175.800 -0.414 0.000 1.129 369 F CA -2.059 55.742 58.000 -0.330 0.000 1.200 369 F CB 0.983 39.849 39.000 -0.222 0.000 1.431 369 F HN 0.475 nan 8.300 nan 0.000 0.503 370 P HA 0.232 nan 4.420 nan 0.000 0.276 370 P C 0.128 177.331 177.300 -0.161 0.000 1.244 370 P CA -0.172 62.659 63.100 -0.448 0.000 0.801 370 P CB 0.981 32.306 31.700 -0.626 0.000 1.006 371 N N -1.705 116.947 118.700 -0.081 0.000 2.936 371 N HA -0.179 4.561 4.740 -0.000 0.000 0.236 371 N C -0.716 174.796 175.510 0.004 0.000 0.930 371 N CA 1.366 54.398 53.050 -0.029 0.000 0.966 371 N CB -1.036 37.430 38.487 -0.035 0.000 1.090 371 N HN 0.572 nan 8.380 nan 0.000 0.592 372 Q N -0.392 119.416 119.800 0.014 0.000 2.387 372 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 372 Q C -0.315 175.704 176.000 0.031 0.000 1.089 372 Q CA -0.621 55.201 55.803 0.032 0.000 0.824 372 Q CB 1.848 30.614 28.738 0.046 0.000 1.367 372 Q HN 0.323 nan 8.270 nan 0.000 0.443 373 S N 0.255 115.982 115.700 0.045 0.000 2.565 373 S HA 0.141 4.610 4.470 -0.000 0.000 0.274 373 S C 0.754 175.377 174.600 0.038 0.000 1.309 373 S CA -0.338 57.902 58.200 0.067 0.000 1.043 373 S CB 1.344 64.609 63.200 0.109 0.000 0.939 373 S HN 0.614 nan 8.310 nan 0.000 0.504 374 S N 2.249 117.955 115.700 0.011 0.000 2.368 374 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 374 S C 1.213 175.755 174.600 -0.097 0.000 1.044 374 S CA 1.929 60.069 58.200 -0.100 0.000 1.062 374 S CB -0.731 62.367 63.200 -0.169 0.000 0.931 374 S HN 0.911 nan 8.310 nan 0.000 0.440 375 W N 1.775 123.083 121.300 0.013 0.000 2.363 375 W HA -0.091 4.570 4.660 0.001 0.000 0.296 375 W C 2.102 178.679 176.519 0.097 0.000 1.212 375 W CA 0.682 58.051 57.345 0.040 0.000 1.260 375 W CB -0.284 29.171 29.460 -0.009 0.000 1.131 375 W HN 0.250 nan 8.180 nan 0.000 0.530 376 D N -0.501 120.050 120.400 0.251 0.000 2.149 376 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 376 D C 2.271 178.605 176.300 0.057 0.000 0.972 376 D CA 1.305 55.393 54.000 0.147 0.000 0.835 376 D CB -0.667 40.190 40.800 0.094 0.000 0.966 376 D HN -0.010 nan 8.370 nan 0.000 0.476 377 V N 1.090 120.976 119.914 -0.046 0.000 2.358 377 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 377 V C 2.177 178.172 176.094 -0.164 0.000 1.047 377 V CA 1.216 63.374 62.300 -0.237 0.000 1.035 377 V CB -0.646 30.788 31.823 -0.649 0.000 0.658 377 V HN 0.098 nan 8.190 nan 0.000 0.452 378 F N 1.947 121.780 119.950 -0.196 0.000 2.065 378 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 378 F C 2.288 178.074 175.800 -0.025 0.000 1.112 378 F CA 1.893 59.817 58.000 -0.127 0.000 1.212 378 F CB -0.616 38.293 39.000 -0.152 0.000 0.975 378 F HN 0.070 nan 8.300 nan 0.000 0.476 379 A N -0.295 122.552 122.820 0.045 0.000 1.933 379 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 379 A C 2.247 179.760 177.584 -0.118 0.000 1.175 379 A CA 1.741 53.763 52.037 -0.026 0.000 0.628 379 A CB -1.024 18.084 19.000 0.181 0.000 0.814 379 A HN 0.637 nan 8.150 nan 0.000 0.444 380 E N -0.139 120.011 120.200 -0.083 0.000 2.028 380 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 380 E C 1.887 178.402 176.600 -0.142 0.000 0.988 380 E CA 1.273 57.626 56.400 -0.078 0.000 0.799 380 E CB -0.225 29.455 29.700 -0.033 0.000 0.755 380 E HN 0.647 nan 8.360 nan 0.000 0.447 381 I N 0.858 121.330 120.570 -0.164 0.000 2.226 381 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 381 I C 2.551 178.520 176.117 -0.247 0.000 1.100 381 I CA 0.527 61.746 61.300 -0.135 0.000 1.374 381 I CB -0.248 37.728 38.000 -0.040 0.000 1.057 381 I HN 0.264 nan 8.210 nan 0.000 0.413 382 L N 1.133 122.107 121.223 -0.414 0.000 2.046 382 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 382 L C 2.386 178.958 176.870 -0.497 0.000 1.077 382 L CA 1.992 56.505 54.840 -0.545 0.000 0.747 382 L CB -0.737 40.867 42.059 -0.758 0.000 0.896 382 L HN 0.195 nan 8.230 nan 0.000 0.432 383 E N 0.117 120.159 120.200 -0.264 0.000 2.017 383 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 383 E C 2.136 178.567 176.600 -0.281 0.000 0.997 383 E CA 1.867 58.223 56.400 -0.073 0.000 0.804 383 E CB -0.139 29.568 29.700 0.012 0.000 0.757 383 E HN 0.364 nan 8.360 nan 0.000 0.448 384 K N -1.074 119.149 120.400 -0.295 0.000 2.228 384 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 384 K C 1.747 178.062 176.600 -0.475 0.000 1.051 384 K CA 1.514 57.598 56.287 -0.338 0.000 0.960 384 K CB 0.194 32.554 32.500 -0.233 0.000 0.743 384 K HN 0.390 nan 8.250 nan 0.000 0.458 385 T N -3.414 110.857 114.554 -0.471 0.000 3.043 385 T HA 0.077 4.427 4.350 -0.000 0.000 0.272 385 T C -0.245 174.247 174.700 -0.346 0.000 0.990 385 T CA -0.461 61.414 62.100 -0.375 0.000 0.897 385 T CB -0.035 68.723 68.868 -0.183 0.000 1.111 385 T HN 0.191 nan 8.240 nan 0.000 0.529 386 H N 0.001 118.968 119.070 -0.173 0.000 2.741 386 H HA -0.104 4.452 4.556 -0.000 0.000 0.305 386 H C -0.536 174.705 175.328 -0.146 0.000 1.169 386 H CA 0.581 56.528 56.048 -0.167 0.000 1.144 386 H CB -2.522 27.230 29.762 -0.017 0.000 1.397 386 H HN 0.393 nan 8.280 nan 0.000 0.409 387 V N 1.162 121.012 119.914 -0.108 0.000 2.448 387 V HA 0.314 4.433 4.120 -0.000 0.000 0.295 387 V C 0.744 176.818 176.094 -0.034 0.000 1.025 387 V CA -0.875 61.413 62.300 -0.021 0.000 0.859 387 V CB 2.424 34.265 31.823 0.030 0.000 0.988 387 V HN 0.093 nan 8.190 nan 0.000 0.431 388 V N 4.936 124.876 119.914 0.042 0.000 2.498 388 V HA 0.524 4.644 4.120 -0.000 0.000 0.279 388 V C 0.697 176.927 176.094 0.226 0.000 1.048 388 V CA -0.026 62.336 62.300 0.104 0.000 0.967 388 V CB 1.321 33.265 31.823 0.202 0.000 0.988 388 V HN 1.084 nan 8.190 nan 0.000 0.473 389 T N 1.049 115.786 114.554 0.305 0.000 2.807 389 T HA 0.594 4.944 4.350 -0.000 0.000 0.277 389 T C -0.255 174.690 174.700 0.408 0.000 1.006 389 T CA -0.745 61.554 62.100 0.331 0.000 1.006 389 T CB 1.915 70.912 68.868 0.215 0.000 1.274 389 T HN 0.494 nan 8.240 nan 0.000 0.569 390 T N 3.242 117.955 114.554 0.265 0.000 2.786 390 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 390 T C -2.732 171.961 174.700 -0.012 0.000 0.992 390 T CA -1.183 60.981 62.100 0.105 0.000 0.954 390 T CB 1.395 70.455 68.868 0.321 0.000 0.934 390 T HN 0.545 nan 8.240 nan 0.000 0.440 391 P HA 0.138 nan 4.420 nan 0.000 0.271 391 P C 1.081 178.269 177.300 -0.187 0.000 1.216 391 P CA -0.107 62.705 63.100 -0.481 0.000 0.771 391 P CB 0.892 31.821 31.700 -1.284 0.000 0.864 392 G N 2.908 111.730 108.800 0.036 0.000 2.442 392 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 392 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 392 G C 1.525 176.636 174.900 0.352 0.000 1.141 392 G CA 1.007 46.356 45.100 0.414 0.000 0.763 392 G HN 0.613 nan 8.290 nan 0.000 0.554 393 S N 0.388 116.123 115.700 0.059 0.000 2.515 393 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 393 S C 2.281 176.877 174.600 -0.008 0.000 0.987 393 S CA 1.043 59.289 58.200 0.076 0.000 0.936 393 S CB -0.223 63.035 63.200 0.097 0.000 0.766 393 S HN 0.391 nan 8.310 nan 0.000 0.528 394 G N 0.350 109.001 108.800 -0.249 0.000 2.559 394 G HA2 0.028 3.988 3.960 -0.000 0.000 0.216 394 G HA3 0.028 3.988 3.960 -0.000 0.000 0.216 394 G C 0.529 175.087 174.900 -0.570 0.000 1.126 394 G CA 0.152 44.975 45.100 -0.461 0.000 0.778 394 G HN 0.623 nan 8.290 nan 0.000 0.543 395 F N 1.035 120.922 119.950 -0.106 0.000 2.668 395 F HA 0.470 4.997 4.527 0.000 0.000 0.297 395 F C 1.341 177.147 175.800 0.010 0.000 1.124 395 F CA 0.167 58.117 58.000 -0.085 0.000 1.353 395 F CB 0.327 39.251 39.000 -0.128 0.000 0.992 395 F HN 0.285 nan 8.300 nan 0.000 0.524 396 G N 1.143 110.044 108.800 0.168 0.000 2.619 396 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 396 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 396 G C -2.180 172.812 174.900 0.153 0.000 1.256 396 G CA -0.743 44.482 45.100 0.208 0.000 0.826 396 G HN -0.068 nan 8.290 nan 0.000 0.619 397 P HA -0.049 nan 4.420 nan 0.000 0.220 397 P C 1.879 179.221 177.300 0.070 0.000 1.148 397 P CA 1.946 65.058 63.100 0.021 0.000 0.803 397 P CB -0.181 31.439 31.700 -0.134 0.000 0.782 398 G N 0.093 108.942 108.800 0.083 0.000 2.509 398 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 398 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 398 G C 1.660 176.677 174.900 0.195 0.000 1.124 398 G CA 0.658 45.821 45.100 0.105 0.000 0.776 398 G HN 0.412 nan 8.290 nan 0.000 0.547 399 G N -0.211 108.748 108.800 0.265 0.000 2.813 399 G HA2 0.119 4.079 3.960 -0.000 0.000 0.209 399 G HA3 0.119 4.079 3.960 -0.000 0.000 0.209 399 G C 0.587 175.723 174.900 0.393 0.000 1.150 399 G CA 0.010 45.387 45.100 0.460 0.000 0.785 399 G HN 0.422 nan 8.290 nan 0.000 0.535 400 E N 0.395 120.760 120.200 0.275 0.000 2.415 400 E HA 0.375 4.724 4.350 -0.000 0.000 0.263 400 E C 1.327 178.070 176.600 0.238 0.000 0.995 400 E CA 0.846 57.368 56.400 0.204 0.000 0.915 400 E CB 0.194 29.980 29.700 0.143 0.000 0.951 400 E HN 0.392 nan 8.360 nan 0.000 0.449 401 G N 2.877 111.751 108.800 0.123 0.000 2.176 401 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 401 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 401 G C -0.142 174.663 174.900 -0.159 0.000 0.979 401 G CA 0.174 45.286 45.100 0.020 0.000 0.641 401 G HN 0.354 nan 8.290 nan 0.000 0.530 402 F N -1.084 118.745 119.950 -0.202 0.000 2.631 402 F HA 0.809 5.336 4.527 -0.001 0.000 0.328 402 F C 0.193 175.704 175.800 -0.480 0.000 1.067 402 F CA -1.287 56.383 58.000 -0.549 0.000 0.969 402 F CB 2.297 40.297 39.000 -1.667 0.000 1.332 402 F HN 0.008 nan 8.300 nan 0.000 0.490 403 V N 1.562 121.326 119.914 -0.250 0.000 2.686 403 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 403 V C -0.590 175.490 176.094 -0.024 0.000 1.065 403 V CA -0.985 61.244 62.300 -0.118 0.000 0.894 403 V CB 1.998 33.730 31.823 -0.152 0.000 1.004 403 V HN 0.666 nan 8.190 nan 0.000 0.424 404 R N 3.340 123.963 120.500 0.205 0.000 2.265 404 R HA 0.653 4.993 4.340 -0.000 0.000 0.314 404 R C -1.384 175.012 176.300 0.161 0.000 1.053 404 R CA -0.259 55.995 56.100 0.256 0.000 0.931 404 R CB 1.392 31.768 30.300 0.127 0.000 1.024 404 R HN 0.529 nan 8.270 nan 0.000 0.457 405 V N 3.846 123.831 119.914 0.119 0.000 2.357 405 V HA 0.176 4.296 4.120 -0.000 0.000 0.284 405 V C 0.215 176.433 176.094 0.207 0.000 1.018 405 V CA -0.580 61.805 62.300 0.142 0.000 0.841 405 V CB 1.398 33.248 31.823 0.044 0.000 0.991 405 V HN 0.848 nan 8.190 nan 0.000 0.437 406 S N 3.996 119.850 115.700 0.256 0.000 2.565 406 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 406 S C 1.026 175.631 174.600 0.008 0.000 1.309 406 S CA 0.166 58.486 58.200 0.200 0.000 1.043 406 S CB 1.616 65.031 63.200 0.358 0.000 0.939 406 S HN 0.997 nan 8.310 nan 0.000 0.504 407 A N 4.048 126.688 122.820 -0.300 0.000 2.308 407 A HA 0.369 4.689 4.320 -0.000 0.000 0.217 407 A C 0.074 177.490 177.584 -0.280 0.000 1.216 407 A CA -0.349 51.521 52.037 -0.278 0.000 0.864 407 A CB -0.333 18.465 19.000 -0.337 0.000 0.902 407 A HN 0.719 nan 8.150 nan 0.000 0.499 408 F N 0.798 120.650 119.950 -0.162 0.000 2.506 408 F HA 0.476 5.004 4.527 0.001 0.000 0.371 408 F C 1.108 176.920 175.800 0.019 0.000 1.078 408 F CA 0.730 58.596 58.000 -0.222 0.000 1.195 408 F CB 0.508 39.289 39.000 -0.365 0.000 1.099 408 F HN 0.217 nan 8.300 nan 0.000 0.548 409 G N 2.005 111.019 108.800 0.357 0.000 2.387 409 G HA2 0.205 4.165 3.960 -0.000 0.000 0.294 409 G HA3 0.205 4.165 3.960 -0.000 0.000 0.294 409 G C -1.657 173.457 174.900 0.358 0.000 1.509 409 G CA -1.114 44.113 45.100 0.213 0.000 0.806 409 G HN 0.470 nan 8.290 nan 0.000 0.546 410 H N 0.270 119.544 119.070 0.340 0.000 2.852 410 H HA 0.201 4.757 4.556 -0.001 0.000 0.362 410 H C 1.676 177.200 175.328 0.327 0.000 1.122 410 H CA 0.090 56.345 56.048 0.346 0.000 1.419 410 H CB 1.278 31.160 29.762 0.201 0.000 1.401 410 H HN 0.602 nan 8.280 nan 0.000 0.609 411 R N 1.305 122.121 120.500 0.527 0.000 2.083 411 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 411 R C 1.698 178.111 176.300 0.189 0.000 1.137 411 R CA 1.480 57.760 56.100 0.300 0.000 0.951 411 R CB -0.262 30.226 30.300 0.314 0.000 0.851 411 R HN 0.578 nan 8.270 nan 0.000 0.434 412 E N 0.340 120.654 120.200 0.190 0.000 2.118 412 E HA -0.143 4.206 4.350 -0.000 0.000 0.195 412 E C 1.612 178.279 176.600 0.112 0.000 0.992 412 E CA 1.157 57.632 56.400 0.125 0.000 0.804 412 E CB -0.332 29.430 29.700 0.104 0.000 0.741 412 E HN 0.348 nan 8.360 nan 0.000 0.458 413 N N 0.415 119.211 118.700 0.159 0.000 2.188 413 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 413 N C 1.776 177.327 175.510 0.067 0.000 1.018 413 N CA 0.567 53.684 53.050 0.112 0.000 0.858 413 N CB -0.204 38.364 38.487 0.135 0.000 0.989 413 N HN 0.154 nan 8.380 nan 0.000 0.426 414 I N 1.031 121.656 120.570 0.091 0.000 2.179 414 I HA -0.171 3.998 4.170 -0.000 0.000 0.242 414 I C 2.146 178.277 176.117 0.023 0.000 1.088 414 I CA 0.829 62.166 61.300 0.061 0.000 1.357 414 I CB -1.174 36.861 38.000 0.058 0.000 1.051 414 I HN 0.104 nan 8.210 nan 0.000 0.409 415 L N 0.290 121.530 121.223 0.029 0.000 2.046 415 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 415 L C 2.595 179.447 176.870 -0.029 0.000 1.077 415 L CA 1.505 56.349 54.840 0.007 0.000 0.747 415 L CB -0.579 41.493 42.059 0.022 0.000 0.896 415 L HN 0.217 nan 8.230 nan 0.000 0.432 416 E N 0.626 120.809 120.200 -0.028 0.000 2.072 416 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 416 E C 2.106 178.614 176.600 -0.153 0.000 0.985 416 E CA 1.527 57.891 56.400 -0.061 0.000 0.801 416 E CB -0.157 29.527 29.700 -0.026 0.000 0.750 416 E HN 0.343 nan 8.360 nan 0.000 0.452 417 A N 0.005 122.708 122.820 -0.195 0.000 1.940 417 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 417 A C 2.579 179.729 177.584 -0.725 0.000 1.176 417 A CA 1.559 53.319 52.037 -0.462 0.000 0.631 417 A CB -1.072 17.707 19.000 -0.368 0.000 0.814 417 A HN 0.516 nan 8.150 nan 0.000 0.446 418 C N -0.445 118.663 119.300 -0.319 0.000 2.440 418 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 418 C C 2.900 177.814 174.990 -0.126 0.000 1.295 418 C CA 1.092 60.027 59.018 -0.139 0.000 1.738 418 C CB -1.288 26.456 27.740 0.008 0.000 1.987 418 C HN 0.825 nan 8.230 nan 0.000 0.492 419 R N 1.234 121.661 120.500 -0.122 0.000 2.092 419 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 419 R C 2.065 178.301 176.300 -0.106 0.000 1.119 419 R CA 1.355 57.404 56.100 -0.084 0.000 0.970 419 R CB -0.535 29.732 30.300 -0.055 0.000 0.864 419 R HN 0.382 nan 8.270 nan 0.000 0.440 420 R N 0.157 120.542 120.500 -0.192 0.000 2.083 420 R HA -0.077 4.262 4.340 -0.000 0.000 0.237 420 R C 1.971 178.191 176.300 -0.132 0.000 1.137 420 R CA 1.942 57.920 56.100 -0.204 0.000 0.951 420 R CB -0.461 29.671 30.300 -0.280 0.000 0.851 420 R HN 0.189 nan 8.270 nan 0.000 0.434 421 F N 1.105 121.004 119.950 -0.084 0.000 2.126 421 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 421 F C 2.033 177.797 175.800 -0.061 0.000 1.096 421 F CA 1.174 59.123 58.000 -0.084 0.000 1.255 421 F CB -0.566 38.300 39.000 -0.222 0.000 0.997 421 F HN -0.045 nan 8.300 nan 0.000 0.479 422 K N -0.325 120.131 120.400 0.093 0.000 2.097 422 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 422 K C 2.085 178.712 176.600 0.044 0.000 1.049 422 K CA 1.225 57.546 56.287 0.057 0.000 0.933 422 K CB -0.157 32.351 32.500 0.014 0.000 0.717 422 K HN 0.230 nan 8.250 nan 0.000 0.442 423 Q N 0.768 120.570 119.800 0.002 0.000 2.049 423 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 423 Q C 2.187 178.155 176.000 -0.052 0.000 0.971 423 Q CA 0.930 56.719 55.803 -0.023 0.000 0.833 423 Q CB -0.518 28.194 28.738 -0.043 0.000 0.896 423 Q HN 0.317 nan 8.270 nan 0.000 0.434 424 L N -0.560 120.592 121.223 -0.118 0.000 2.012 424 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 424 L C 1.359 178.078 176.870 -0.252 0.000 1.073 424 L CA 1.627 56.294 54.840 -0.288 0.000 0.748 424 L CB -0.057 41.663 42.059 -0.565 0.000 0.891 424 L HN 0.225 nan 8.230 nan 0.000 0.431 425 Y N -0.538 119.817 120.300 0.092 0.000 2.467 425 Y HA 0.098 4.648 4.550 -0.000 0.000 0.250 425 Y C 1.217 177.164 175.900 0.077 0.000 1.155 425 Y CA -0.871 57.304 58.100 0.124 0.000 1.249 425 Y CB -0.216 38.373 38.460 0.216 0.000 1.146 425 Y HN 0.197 nan 8.280 nan 0.000 0.524 426 K N 0.000 120.497 120.400 0.161 0.000 2.780 426 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 426 K CA 0.000 56.341 56.287 0.089 0.000 0.838 426 K CB 0.000 32.528 32.500 0.047 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543