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 3ei7_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 RRFKQLYKHH HH 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 0.000 176.646 176.600 0.077 0.000 1.382 19 E CA 0.000 56.435 56.400 0.058 0.000 0.976 19 E CB 0.000 29.726 29.700 0.043 0.000 0.812 20 Y N 2.241 122.541 120.300 -0.001 0.000 2.397 20 Y HA 0.402 4.955 4.550 0.006 0.000 0.335 20 Y C -0.584 175.315 175.900 -0.001 0.000 1.213 20 Y CA 0.497 58.597 58.100 -0.001 0.000 1.391 20 Y CB 0.952 39.412 38.460 -0.001 0.000 1.293 20 Y HN 0.442 nan 8.280 nan 0.000 0.557 21 K N 3.584 123.531 120.400 -0.754 0.000 2.422 21 K HA 0.308 4.631 4.320 0.006 0.000 0.251 21 K C -0.446 175.695 176.600 -0.765 0.000 0.933 21 K CA -0.919 55.080 56.287 -0.481 0.000 0.798 21 K CB 1.795 34.125 32.500 -0.284 0.000 1.238 21 K HN 0.789 nan 8.250 nan 0.000 0.428 22 T N -1.156 113.236 114.554 -0.271 0.000 2.726 22 T HA 0.172 4.526 4.350 0.006 0.000 0.294 22 T C 0.602 175.223 174.700 -0.132 0.000 1.013 22 T CA -0.354 61.682 62.100 -0.105 0.000 0.996 22 T CB 0.570 69.470 68.868 0.054 0.000 1.016 22 T HN 0.504 nan 8.240 nan 0.000 0.529 23 K N 0.214 120.579 120.400 -0.058 0.000 2.493 23 K HA 0.328 4.652 4.320 0.006 0.000 0.207 23 K C -0.484 176.102 176.600 -0.022 0.000 1.033 23 K CA -0.272 55.987 56.287 -0.047 0.000 1.161 23 K CB 0.423 32.907 32.500 -0.027 0.000 0.873 23 K HN 0.330 nan 8.250 nan 0.000 0.491 24 V N 1.885 121.790 119.914 -0.014 0.000 2.461 24 V HA 0.060 4.184 4.120 0.006 0.000 0.275 24 V C 0.358 176.445 176.094 -0.012 0.000 1.047 24 V CA -0.391 61.906 62.300 -0.005 0.000 0.955 24 V CB 1.328 33.154 31.823 0.006 0.000 0.988 24 V HN 0.184 nan 8.190 nan 0.000 0.471 25 S N 4.973 120.667 115.700 -0.010 0.000 2.549 25 S HA 0.255 4.729 4.470 0.006 0.000 0.279 25 S C 0.429 175.024 174.600 -0.008 0.000 1.321 25 S CA -0.392 57.801 58.200 -0.011 0.000 1.054 25 S CB 0.281 63.476 63.200 -0.008 0.000 0.899 25 S HN 0.719 nan 8.310 nan 0.000 0.497 26 R N 2.444 122.938 120.500 -0.009 0.000 2.585 26 R HA -0.032 4.312 4.340 0.006 0.000 0.275 26 R C 0.241 176.537 176.300 -0.006 0.000 1.018 26 R CA -0.284 55.812 56.100 -0.007 0.000 1.072 26 R CB 0.212 30.507 30.300 -0.009 0.000 0.953 26 R HN 0.559 nan 8.270 nan 0.000 0.419 27 N N 2.008 120.704 118.700 -0.006 0.000 2.414 27 N HA -0.103 4.641 4.740 0.006 0.000 0.268 27 N C 0.554 176.061 175.510 -0.005 0.000 1.286 27 N CA 0.723 53.769 53.050 -0.006 0.000 0.896 27 N CB 0.823 39.305 38.487 -0.009 0.000 1.093 27 N HN 0.631 nan 8.380 nan 0.000 0.480 28 S N 3.055 118.754 115.700 -0.001 0.000 2.469 28 S HA -0.097 4.376 4.470 0.006 0.000 0.238 28 S C 1.208 175.812 174.600 0.006 0.000 0.998 28 S CA 0.524 58.727 58.200 0.005 0.000 0.957 28 S CB -0.060 63.147 63.200 0.010 0.000 0.764 28 S HN 0.590 nan 8.310 nan 0.000 0.514 29 N N 1.346 120.044 118.700 -0.004 0.000 2.300 29 N HA 0.116 4.859 4.740 0.006 0.000 0.179 29 N C 1.557 177.049 175.510 -0.030 0.000 1.016 29 N CA 0.980 54.021 53.050 -0.015 0.000 0.876 29 N CB -0.360 38.112 38.487 -0.024 0.000 0.979 29 N HN 0.343 nan 8.380 nan 0.000 0.432 30 M N 0.960 120.543 119.600 -0.028 0.000 2.086 30 M HA -0.015 4.468 4.480 0.006 0.000 0.261 30 M C 1.995 178.280 176.300 -0.025 0.000 1.067 30 M CA 1.042 56.320 55.300 -0.037 0.000 1.116 30 M CB -1.380 31.201 32.600 -0.031 0.000 1.348 30 M HN -0.035 nan 8.290 nan 0.000 0.407 31 S N 0.362 116.057 115.700 -0.008 0.000 2.419 31 S HA -0.133 4.340 4.470 0.006 0.000 0.235 31 S C 1.861 176.477 174.600 0.026 0.000 1.019 31 S CA 1.095 59.298 58.200 0.004 0.000 0.982 31 S CB -0.270 62.935 63.200 0.009 0.000 0.789 31 S HN 0.461 nan 8.310 nan 0.000 0.490 32 K N 0.487 120.912 120.400 0.042 0.000 2.217 32 K HA 0.081 4.405 4.320 0.006 0.000 0.202 32 K C 0.227 176.932 176.600 0.175 0.000 1.051 32 K CA 0.332 56.687 56.287 0.113 0.000 0.952 32 K CB -0.198 32.365 32.500 0.105 0.000 0.736 32 K HN 0.338 nan 8.250 nan 0.000 0.453 33 L N 2.165 123.429 121.223 0.068 0.000 2.453 33 L HA -0.013 4.331 4.340 0.006 0.000 0.272 33 L C 0.457 177.324 176.870 -0.005 0.000 1.182 33 L CA -0.256 54.614 54.840 0.049 0.000 0.858 33 L CB 0.354 42.364 42.059 -0.083 0.000 1.120 33 L HN 0.130 nan 8.230 nan 0.000 0.474 34 Q N 2.728 122.476 119.800 -0.086 0.000 2.373 34 Q HA 0.391 4.734 4.340 0.006 0.000 0.255 34 Q C -0.220 175.663 176.000 -0.194 0.000 0.980 34 Q CA -0.172 55.444 55.803 -0.312 0.000 0.882 34 Q CB 1.375 29.573 28.738 -0.899 0.000 1.249 34 Q HN 0.661 nan 8.270 nan 0.000 0.438 35 A N 2.715 125.435 122.820 -0.168 0.000 2.498 35 A HA 0.465 4.788 4.320 0.006 0.000 0.239 35 A C 0.829 178.331 177.584 -0.137 0.000 1.068 35 A CA 0.436 52.401 52.037 -0.121 0.000 0.766 35 A CB -0.644 18.292 19.000 -0.107 0.000 1.003 35 A HN 1.611 nan 8.150 nan 0.000 0.497 36 G N 0.114 108.856 108.800 -0.096 0.000 2.303 36 G HA2 -0.176 3.787 3.960 0.006 0.000 0.260 36 G HA3 -0.176 3.787 3.960 0.006 0.000 0.260 36 G C -0.155 174.708 174.900 -0.062 0.000 1.106 36 G CA 0.127 45.149 45.100 -0.130 0.000 0.900 36 G HN 1.399 nan 8.290 nan 0.000 0.495 37 Y N -0.031 120.177 120.300 -0.153 0.000 2.578 37 Y HA 0.323 4.876 4.550 0.006 0.000 0.339 37 Y C 1.718 177.483 175.900 -0.225 0.000 1.231 37 Y CA -0.092 57.907 58.100 -0.169 0.000 1.461 37 Y CB 0.627 39.026 38.460 -0.102 0.000 1.323 37 Y HN 0.300 nan 8.280 nan 0.000 0.590 38 L N 4.741 125.401 121.223 -0.938 0.000 1.990 38 L HA -0.265 4.078 4.340 0.006 0.000 0.213 38 L C 1.788 178.227 176.870 -0.718 0.000 1.072 38 L CA 2.027 56.320 54.840 -0.912 0.000 0.755 38 L CB -1.058 40.131 42.059 -1.450 0.000 0.889 38 L HN 0.730 nan 8.230 nan 0.000 0.432 39 F N 0.278 119.953 119.950 -0.459 0.000 2.102 39 F HA -0.050 4.480 4.527 0.005 0.000 0.298 39 F C -0.062 175.682 175.800 -0.093 0.000 1.105 39 F CA 1.364 59.226 58.000 -0.229 0.000 1.239 39 F CB -2.823 36.057 39.000 -0.201 0.000 0.991 39 F HN 0.228 nan 8.300 nan 0.000 0.474 40 P HA -0.149 nan 4.420 nan 0.000 0.219 40 P C 1.315 178.626 177.300 0.018 0.000 1.150 40 P CA 1.524 64.670 63.100 0.076 0.000 0.814 40 P CB 0.048 31.805 31.700 0.093 0.000 0.787 41 E N 0.243 120.420 120.200 -0.039 0.000 2.072 41 E HA -0.123 4.230 4.350 0.006 0.000 0.191 41 E C 2.088 178.678 176.600 -0.017 0.000 0.985 41 E CA 0.965 57.315 56.400 -0.085 0.000 0.801 41 E CB -0.795 28.788 29.700 -0.195 0.000 0.750 41 E HN 0.007 nan 8.360 nan 0.000 0.452 42 I N 0.898 121.476 120.570 0.013 0.000 2.226 42 I HA -0.208 3.966 4.170 0.006 0.000 0.245 42 I C 2.373 178.567 176.117 0.128 0.000 1.100 42 I CA 1.322 62.656 61.300 0.057 0.000 1.374 42 I CB -1.531 36.467 38.000 -0.004 0.000 1.057 42 I HN 0.216 nan 8.210 nan 0.000 0.413 43 A N 0.860 123.739 122.820 0.099 0.000 1.908 43 A HA -0.231 4.093 4.320 0.006 0.000 0.218 43 A C 2.501 180.145 177.584 0.101 0.000 1.181 43 A CA 1.523 53.623 52.037 0.106 0.000 0.627 43 A CB -0.640 18.414 19.000 0.090 0.000 0.818 43 A HN 0.309 nan 8.150 nan 0.000 0.445 44 R N -0.900 119.644 120.500 0.073 0.000 2.080 44 R HA -0.132 4.212 4.340 0.006 0.000 0.236 44 R C 2.517 178.878 176.300 0.103 0.000 1.137 44 R CA 1.905 58.042 56.100 0.062 0.000 0.943 44 R CB -0.275 30.035 30.300 0.017 0.000 0.846 44 R HN 0.508 nan 8.270 nan 0.000 0.431 45 R N -0.316 120.269 120.500 0.141 0.000 2.115 45 R HA -0.080 4.263 4.340 0.006 0.000 0.226 45 R C 2.375 178.831 176.300 0.261 0.000 1.100 45 R CA 1.111 57.343 56.100 0.220 0.000 0.980 45 R CB -0.196 30.313 30.300 0.348 0.000 0.875 45 R HN 0.159 nan 8.270 nan 0.000 0.445 46 R N 0.248 120.898 120.500 0.250 0.000 2.075 46 R HA -0.051 4.293 4.340 0.006 0.000 0.232 46 R C 1.913 178.348 176.300 0.226 0.000 1.126 46 R CA 1.753 57.995 56.100 0.237 0.000 0.963 46 R CB -0.018 30.405 30.300 0.205 0.000 0.858 46 R HN 0.049 nan 8.270 nan 0.000 0.435 47 S N 0.390 116.190 115.700 0.167 0.000 2.371 47 S HA -0.042 4.432 4.470 0.006 0.000 0.224 47 S C 1.965 176.639 174.600 0.122 0.000 1.029 47 S CA 0.917 59.194 58.200 0.129 0.000 0.978 47 S CB -0.134 63.121 63.200 0.093 0.000 0.833 47 S HN 0.554 nan 8.310 nan 0.000 0.466 48 A N 1.224 124.119 122.820 0.124 0.000 1.917 48 A HA -0.265 4.058 4.320 0.006 0.000 0.219 48 A C 1.854 179.517 177.584 0.133 0.000 1.182 48 A CA 2.403 54.502 52.037 0.105 0.000 0.633 48 A CB -1.136 17.926 19.000 0.102 0.000 0.819 48 A HN 0.666 nan 8.150 nan 0.000 0.448 49 H N -1.201 117.941 119.070 0.121 0.000 2.387 49 H HA -0.029 4.531 4.556 0.006 0.000 0.299 49 H C 1.735 177.175 175.328 0.187 0.000 1.090 49 H CA 1.539 57.694 56.048 0.178 0.000 1.332 49 H CB -0.021 29.860 29.762 0.199 0.000 1.386 49 H HN 0.288 nan 8.280 nan 0.000 0.516 50 L N 0.150 121.472 121.223 0.164 0.000 2.179 50 L HA -0.061 4.283 4.340 0.006 0.000 0.208 50 L C 2.219 179.094 176.870 0.008 0.000 1.096 50 L CA 1.036 55.930 54.840 0.089 0.000 0.779 50 L CB -0.963 41.167 42.059 0.119 0.000 0.922 50 L HN 0.431 nan 8.230 nan 0.000 0.443 51 L N -0.440 120.785 121.223 0.002 0.000 2.079 51 L HA -0.277 4.067 4.340 0.006 0.000 0.210 51 L C 2.540 179.341 176.870 -0.115 0.000 1.081 51 L CA 1.385 56.202 54.840 -0.038 0.000 0.752 51 L CB -0.489 41.557 42.059 -0.021 0.000 0.896 51 L HN 0.260 nan 8.230 nan 0.000 0.433 52 K N -0.284 120.005 120.400 -0.185 0.000 2.103 52 K HA -0.133 4.191 4.320 0.006 0.000 0.204 52 K C -0.068 176.152 176.600 -0.633 0.000 1.052 52 K CA 1.118 57.152 56.287 -0.423 0.000 0.945 52 K CB 0.189 32.397 32.500 -0.486 0.000 0.722 52 K HN 0.167 nan 8.250 nan 0.000 0.443 53 Y N -0.115 120.057 120.300 -0.213 0.000 2.562 53 Y HA 0.281 4.834 4.550 0.006 0.000 0.363 53 Y C -2.179 173.633 175.900 -0.146 0.000 0.991 53 Y CA -2.430 55.557 58.100 -0.188 0.000 1.121 53 Y CB 1.372 39.684 38.460 -0.247 0.000 1.159 53 Y HN 0.129 nan 8.280 nan 0.000 0.651 54 P HA -0.151 nan 4.420 nan 0.000 0.220 54 P C 0.574 177.872 177.300 -0.003 0.000 1.144 54 P CA 1.642 64.738 63.100 -0.006 0.000 0.800 54 P CB 0.423 32.112 31.700 -0.017 0.000 0.772 55 D N -1.515 118.881 120.400 -0.007 0.000 2.363 55 D HA 0.176 4.819 4.640 0.006 0.000 0.214 55 D C 0.654 176.900 176.300 -0.089 0.000 1.093 55 D CA -0.022 53.960 54.000 -0.029 0.000 0.837 55 D CB -0.018 40.772 40.800 -0.017 0.000 0.948 55 D HN 0.066 nan 8.370 nan 0.000 0.507 56 A N 1.042 123.774 122.820 -0.146 0.000 2.477 56 A HA 0.106 4.430 4.320 0.006 0.000 0.246 56 A C 0.622 178.090 177.584 -0.194 0.000 1.078 56 A CA -0.120 51.688 52.037 -0.383 0.000 0.770 56 A CB 0.356 19.015 19.000 -0.569 0.000 1.011 56 A HN -0.045 nan 8.150 nan 0.000 0.494 57 Q N 2.380 122.070 119.800 -0.184 0.000 2.553 57 Q HA 0.226 4.569 4.340 0.006 0.000 0.221 57 Q C -0.539 175.460 176.000 -0.001 0.000 1.219 57 Q CA -0.168 55.602 55.803 -0.055 0.000 0.955 57 Q CB 0.473 29.192 28.738 -0.033 0.000 1.399 57 Q HN 0.482 nan 8.270 nan 0.000 0.551 58 V N 4.011 123.947 119.914 0.037 0.000 2.614 58 V HA 0.214 4.338 4.120 0.006 0.000 0.291 58 V C 0.529 176.658 176.094 0.058 0.000 1.049 58 V CA 0.030 62.381 62.300 0.085 0.000 1.038 58 V CB 0.711 32.603 31.823 0.115 0.000 0.980 58 V HN 0.548 nan 8.190 nan 0.000 0.481 59 I N 3.664 124.260 120.570 0.044 0.000 2.389 59 I HA 0.298 4.471 4.170 0.006 0.000 0.288 59 I C 0.107 176.256 176.117 0.053 0.000 0.999 59 I CA -0.077 61.244 61.300 0.034 0.000 1.129 59 I CB 1.884 39.883 38.000 -0.003 0.000 1.288 59 I HN 0.572 nan 8.210 nan 0.000 0.444 60 S N 7.119 122.862 115.700 0.072 0.000 2.422 60 S HA 0.520 4.994 4.470 0.006 0.000 0.298 60 S C 0.096 174.772 174.600 0.128 0.000 1.118 60 S CA -0.496 57.767 58.200 0.104 0.000 1.083 60 S CB 0.255 63.521 63.200 0.110 0.000 0.971 60 S HN 0.549 nan 8.310 nan 0.000 0.478 61 L N 5.037 126.353 121.223 0.154 0.000 3.209 61 L HA 0.395 4.739 4.340 0.006 0.000 0.279 61 L C 1.289 178.271 176.870 0.186 0.000 1.301 61 L CA -0.604 54.343 54.840 0.178 0.000 1.004 61 L CB -0.093 42.091 42.059 0.209 0.000 1.402 61 L HN 0.763 nan 8.230 nan 0.000 0.577 62 G N 0.384 109.297 108.800 0.189 0.000 3.086 62 G HA2 0.196 4.160 3.960 0.006 0.000 0.159 62 G HA3 0.196 4.160 3.960 0.006 0.000 0.159 62 G C 0.405 175.422 174.900 0.196 0.000 1.654 62 G CA -0.684 44.531 45.100 0.191 0.000 1.078 62 G HN 0.170 nan 8.290 nan 0.000 0.558 63 I N 1.277 121.966 120.570 0.199 0.000 3.384 63 I HA -0.132 4.041 4.170 0.006 0.000 0.361 63 I C 1.184 177.456 176.117 0.258 0.000 1.146 63 I CA 0.596 62.036 61.300 0.233 0.000 1.572 63 I CB 0.211 38.333 38.000 0.202 0.000 1.239 63 I HN 0.429 nan 8.210 nan 0.000 0.473 64 G N 7.067 116.045 108.800 0.297 0.000 2.764 64 G HA2 -0.061 3.902 3.960 0.006 0.000 0.278 64 G HA3 -0.061 3.902 3.960 0.006 0.000 0.278 64 G C -0.075 174.949 174.900 0.207 0.000 0.686 64 G CA -0.031 45.339 45.100 0.450 0.000 2.105 64 G HN 0.824 nan 8.290 nan 0.000 0.562 65 D N 1.854 122.341 120.400 0.146 0.000 2.461 65 D HA 0.250 4.893 4.640 0.006 0.000 0.240 65 D C 0.707 176.890 176.300 -0.195 0.000 1.094 65 D CA -0.388 53.583 54.000 -0.048 0.000 0.868 65 D CB 0.996 41.828 40.800 0.054 0.000 1.062 65 D HN 0.261 nan 8.370 nan 0.000 0.530 66 T N 0.475 114.744 114.554 -0.476 0.000 2.913 66 T HA 0.254 4.608 4.350 0.006 0.000 0.297 66 T C 1.188 175.887 174.700 -0.001 0.000 1.029 66 T CA -0.014 61.814 62.100 -0.453 0.000 1.104 66 T CB 1.268 69.781 68.868 -0.593 0.000 0.964 66 T HN 0.346 nan 8.240 nan 0.000 0.532 67 T N -1.085 113.591 114.554 0.203 0.000 2.975 67 T HA 0.277 4.630 4.350 0.006 0.000 0.261 67 T C 0.155 175.056 174.700 0.335 0.000 0.984 67 T CA -0.445 61.794 62.100 0.233 0.000 0.911 67 T CB 0.281 69.252 68.868 0.173 0.000 1.127 67 T HN 0.588 nan 8.240 nan 0.000 0.514 68 E N 2.865 123.290 120.200 0.376 0.000 2.242 68 E HA 0.505 4.859 4.350 0.006 0.000 0.275 68 E C -2.628 174.061 176.600 0.148 0.000 1.002 68 E CA -2.689 53.852 56.400 0.235 0.000 0.841 68 E CB 0.704 30.461 29.700 0.096 0.000 1.109 68 E HN 0.220 nan 8.360 nan 0.000 0.394 69 P HA 0.089 nan 4.420 nan 0.000 0.267 69 P C 0.038 177.301 177.300 -0.063 0.000 1.200 69 P CA 0.021 63.122 63.100 0.002 0.000 0.772 69 P CB 0.370 32.047 31.700 -0.037 0.000 0.855 70 I N 3.913 124.409 120.570 -0.124 0.000 2.775 70 I HA 0.001 4.174 4.170 0.006 0.000 0.290 70 I C -1.705 174.184 176.117 -0.379 0.000 1.203 70 I CA -1.495 59.566 61.300 -0.398 0.000 1.433 70 I CB -0.305 37.490 38.000 -0.341 0.000 1.354 70 I HN 0.229 nan 8.210 nan 0.000 0.579 71 P HA -0.018 nan 4.420 nan 0.000 0.265 71 P C 0.344 177.526 177.300 -0.198 0.000 1.187 71 P CA 0.036 62.974 63.100 -0.271 0.000 0.766 71 P CB 0.435 32.004 31.700 -0.219 0.000 0.820 72 E N 1.257 121.391 120.200 -0.110 0.000 2.204 72 E HA -0.145 4.209 4.350 0.006 0.000 0.195 72 E C 1.681 178.251 176.600 -0.050 0.000 0.990 72 E CA 0.839 57.197 56.400 -0.071 0.000 0.821 72 E CB -0.283 29.390 29.700 -0.044 0.000 0.750 72 E HN 0.257 nan 8.360 nan 0.000 0.477 73 V N 1.316 121.206 119.914 -0.039 0.000 2.407 73 V HA -0.238 3.886 4.120 0.006 0.000 0.248 73 V C 1.940 178.031 176.094 -0.004 0.000 1.055 73 V CA 1.555 63.851 62.300 -0.006 0.000 1.049 73 V CB -0.176 31.660 31.823 0.021 0.000 0.662 73 V HN 0.176 nan 8.190 nan 0.000 0.455 74 I N 0.674 121.224 120.570 -0.033 0.000 2.333 74 I HA -0.129 4.045 4.170 0.006 0.000 0.246 74 I C 2.717 178.816 176.117 -0.030 0.000 1.106 74 I CA 1.695 62.986 61.300 -0.015 0.000 1.411 74 I CB -0.739 37.237 38.000 -0.041 0.000 1.082 74 I HN 0.495 nan 8.210 nan 0.000 0.420 75 T N -1.940 112.575 114.554 -0.065 0.000 2.821 75 T HA -0.098 4.255 4.350 0.006 0.000 0.267 75 T C 1.999 176.687 174.700 -0.020 0.000 1.046 75 T CA 1.474 63.547 62.100 -0.044 0.000 1.139 75 T CB -0.560 68.274 68.868 -0.056 0.000 0.871 75 T HN 0.199 nan 8.240 nan 0.000 0.454 76 S N 2.236 117.928 115.700 -0.013 0.000 2.370 76 S HA 0.022 4.496 4.470 0.006 0.000 0.226 76 S C 2.618 177.228 174.600 0.016 0.000 1.033 76 S CA 1.086 59.291 58.200 0.008 0.000 1.011 76 S CB -0.890 62.316 63.200 0.011 0.000 0.852 76 S HN 0.797 nan 8.310 nan 0.000 0.457 77 A N 1.528 124.354 122.820 0.011 0.000 1.898 77 A HA -0.017 4.306 4.320 0.006 0.000 0.216 77 A C 2.173 179.761 177.584 0.007 0.000 1.181 77 A CA 1.369 53.415 52.037 0.015 0.000 0.620 77 A CB -0.584 18.427 19.000 0.017 0.000 0.819 77 A HN 0.455 nan 8.150 nan 0.000 0.442 78 M N -0.651 118.947 119.600 -0.003 0.000 2.099 78 M HA -0.136 4.348 4.480 0.006 0.000 0.262 78 M C 2.604 178.883 176.300 -0.036 0.000 1.067 78 M CA 1.457 56.747 55.300 -0.016 0.000 1.124 78 M CB -0.473 32.118 32.600 -0.015 0.000 1.353 78 M HN 0.481 nan 8.290 nan 0.000 0.410 79 A N 0.627 123.424 122.820 -0.039 0.000 1.908 79 A HA -0.240 4.084 4.320 0.006 0.000 0.218 79 A C 2.126 179.676 177.584 -0.057 0.000 1.181 79 A CA 2.206 54.190 52.037 -0.089 0.000 0.627 79 A CB -0.763 18.226 19.000 -0.020 0.000 0.818 79 A HN 0.491 nan 8.150 nan 0.000 0.445 80 K N -0.343 120.090 120.400 0.055 0.000 2.032 80 K HA -0.259 4.065 4.320 0.006 0.000 0.209 80 K C 2.132 178.773 176.600 0.068 0.000 1.048 80 K CA 2.012 58.365 56.287 0.110 0.000 0.927 80 K CB -0.178 32.368 32.500 0.076 0.000 0.712 80 K HN 0.241 nan 8.250 nan 0.000 0.441 81 K N 0.738 121.152 120.400 0.023 0.000 2.032 81 K HA -0.097 4.226 4.320 0.006 0.000 0.209 81 K C 1.813 178.412 176.600 -0.001 0.000 1.048 81 K CA 1.658 57.953 56.287 0.013 0.000 0.927 81 K CB -0.657 31.841 32.500 -0.003 0.000 0.712 81 K HN 0.310 nan 8.250 nan 0.000 0.441 82 A N 0.813 123.598 122.820 -0.059 0.000 1.869 82 A HA -0.261 4.063 4.320 0.006 0.000 0.218 82 A C 2.093 179.625 177.584 -0.086 0.000 1.203 82 A CA 2.108 54.079 52.037 -0.111 0.000 0.638 82 A CB -1.155 17.712 19.000 -0.222 0.000 0.831 82 A HN 0.531 nan 8.150 nan 0.000 0.450 83 H N -0.534 118.550 119.070 0.024 0.000 2.352 83 H HA -0.112 4.447 4.556 0.006 0.000 0.299 83 H C 2.061 177.410 175.328 0.034 0.000 1.097 83 H CA 1.766 57.828 56.048 0.023 0.000 1.311 83 H CB -0.362 29.409 29.762 0.015 0.000 1.377 83 H HN 0.700 nan 8.280 nan 0.000 0.504 84 E N 0.463 120.754 120.200 0.151 0.000 2.153 84 E HA -0.092 4.262 4.350 0.006 0.000 0.194 84 E C 2.135 178.814 176.600 0.131 0.000 0.988 84 E CA 0.274 56.742 56.400 0.114 0.000 0.811 84 E CB -0.044 29.704 29.700 0.080 0.000 0.746 84 E HN 0.338 nan 8.360 nan 0.000 0.466 85 L N 0.314 121.618 121.223 0.135 0.000 2.549 85 L HA -0.080 4.264 4.340 0.006 0.000 0.229 85 L C 1.662 178.650 176.870 0.196 0.000 1.158 85 L CA 0.403 55.386 54.840 0.239 0.000 0.842 85 L CB 0.093 42.270 42.059 0.197 0.000 0.952 85 L HN -0.025 nan 8.230 nan 0.000 0.452 86 S N -1.407 114.358 115.700 0.110 0.000 2.557 86 S HA 0.061 4.534 4.470 0.006 0.000 0.223 86 S C 0.729 175.350 174.600 0.035 0.000 0.969 86 S CA 0.011 58.238 58.200 0.046 0.000 0.927 86 S CB 0.034 63.267 63.200 0.056 0.000 0.806 86 S HN 0.547 nan 8.310 nan 0.000 0.489 87 T N -1.128 113.467 114.554 0.069 0.000 2.942 87 T HA 0.552 4.905 4.350 0.006 0.000 0.289 87 T C 1.222 175.966 174.700 0.074 0.000 1.044 87 T CA -0.869 61.263 62.100 0.054 0.000 1.023 87 T CB 0.735 69.638 68.868 0.057 0.000 1.123 87 T HN -0.159 nan 8.240 nan 0.000 0.512 88 I N 1.434 122.034 120.570 0.049 0.000 2.110 88 I HA -0.054 4.119 4.170 0.006 0.000 0.236 88 I C 2.812 178.990 176.117 0.101 0.000 1.068 88 I CA 1.461 62.797 61.300 0.059 0.000 1.333 88 I CB -1.622 36.395 38.000 0.030 0.000 1.054 88 I HN 0.927 nan 8.210 nan 0.000 0.402 89 E N 1.931 122.172 120.200 0.070 0.000 2.106 89 E HA -0.156 4.197 4.350 0.006 0.000 0.192 89 E C 2.102 178.744 176.600 0.069 0.000 0.984 89 E CA 1.699 58.136 56.400 0.061 0.000 0.806 89 E CB -1.079 28.644 29.700 0.038 0.000 0.750 89 E HN 0.446 nan 8.360 nan 0.000 0.458 90 G N -0.131 108.717 108.800 0.079 0.000 2.679 90 G HA2 -0.162 3.802 3.960 0.006 0.000 0.212 90 G HA3 -0.162 3.802 3.960 0.006 0.000 0.212 90 G C 0.302 175.263 174.900 0.101 0.000 1.137 90 G CA 0.216 45.362 45.100 0.076 0.000 0.787 90 G HN 0.343 nan 8.290 nan 0.000 0.534 91 Y N 2.026 122.330 120.300 0.007 0.000 2.335 91 Y HA 0.507 5.060 4.550 0.006 0.000 0.323 91 Y C -0.011 175.890 175.900 0.002 0.000 1.224 91 Y CA -1.220 56.881 58.100 0.001 0.000 1.241 91 Y CB 1.578 40.036 38.460 -0.004 0.000 1.235 91 Y HN 0.063 nan 8.280 nan 0.000 0.492 92 S N 2.546 117.541 115.700 -1.175 0.000 2.546 92 S HA 0.587 5.061 4.470 0.006 0.000 0.272 92 S C 0.127 174.075 174.600 -1.087 0.000 1.140 92 S CA -0.529 57.165 58.200 -0.842 0.000 0.920 92 S CB 1.261 64.249 63.200 -0.352 0.000 1.083 92 S HN 1.075 nan 8.310 nan 0.000 0.476 93 G N 1.394 109.901 108.800 -0.489 0.000 2.609 93 G HA2 0.184 4.148 3.960 0.006 0.000 0.167 93 G HA3 0.184 4.148 3.960 0.006 0.000 0.167 93 G C 0.181 174.988 174.900 -0.155 0.000 1.668 93 G CA 0.646 45.635 45.100 -0.186 0.000 0.886 93 G HN 0.608 nan 8.290 nan 0.000 0.378 94 Y N 0.304 120.583 120.300 -0.035 0.000 2.804 94 Y HA 0.483 5.036 4.550 0.006 0.000 0.480 94 Y C 1.266 177.148 175.900 -0.030 0.000 1.449 94 Y CA 0.167 58.256 58.100 -0.019 0.000 2.066 94 Y CB -0.255 38.209 38.460 0.006 0.000 1.795 94 Y HN 0.505 nan 8.280 nan 0.000 0.662 95 G N -1.486 107.464 108.800 0.250 0.000 2.660 95 G HA2 0.549 4.512 3.960 0.006 0.000 0.294 95 G HA3 0.549 4.512 3.960 0.006 0.000 0.294 95 G C -1.682 173.269 174.900 0.085 0.000 1.369 95 G CA -0.490 44.683 45.100 0.122 0.000 0.912 95 G HN 0.641 nan 8.290 nan 0.000 0.479 96 A N 0.276 123.131 122.820 0.059 0.000 2.545 96 A HA 0.305 4.628 4.320 0.006 0.000 0.253 96 A C 1.103 178.722 177.584 0.058 0.000 1.074 96 A CA 0.393 52.455 52.037 0.042 0.000 0.760 96 A CB 0.030 19.044 19.000 0.023 0.000 1.005 96 A HN 0.783 nan 8.150 nan 0.000 0.506 97 E N 1.235 121.465 120.200 0.050 0.000 2.204 97 E HA -0.218 4.135 4.350 0.006 0.000 0.195 97 E C 1.775 178.409 176.600 0.057 0.000 0.990 97 E CA 1.385 57.827 56.400 0.071 0.000 0.821 97 E CB 0.102 29.828 29.700 0.044 0.000 0.750 97 E HN 0.910 nan 8.360 nan 0.000 0.477 98 Q N 0.039 119.869 119.800 0.050 0.000 2.451 98 Q HA 0.050 4.393 4.340 0.006 0.000 0.206 98 Q C 0.011 176.028 176.000 0.028 0.000 0.947 98 Q CA 0.494 56.332 55.803 0.057 0.000 0.937 98 Q CB 0.409 29.133 28.738 -0.024 0.000 1.025 98 Q HN 0.199 nan 8.270 nan 0.000 0.511 99 G N -0.239 108.587 108.800 0.043 0.000 2.674 99 G HA2 0.022 3.985 3.960 0.006 0.000 0.686 99 G HA3 0.022 3.985 3.960 0.006 0.000 0.686 99 G C -0.737 174.176 174.900 0.020 0.000 1.195 99 G CA -0.610 44.521 45.100 0.052 0.000 0.776 99 G HN 0.402 nan 8.290 nan 0.000 0.654 100 A N 1.140 123.977 122.820 0.028 0.000 2.520 100 A HA 0.564 4.888 4.320 0.006 0.000 0.245 100 A C 1.649 179.226 177.584 -0.011 0.000 1.072 100 A CA 1.386 53.428 52.037 0.008 0.000 0.761 100 A CB 0.464 19.470 19.000 0.010 0.000 1.004 100 A HN 1.924 nan 8.150 nan 0.000 0.499 101 K N 3.308 123.695 120.400 -0.022 0.000 2.044 101 K HA -0.138 4.185 4.320 0.006 0.000 0.210 101 K C -0.892 175.687 176.600 -0.035 0.000 1.049 101 K CA 2.441 58.706 56.287 -0.038 0.000 0.927 101 K CB -0.733 31.745 32.500 -0.036 0.000 0.713 101 K HN 0.581 nan 8.250 nan 0.000 0.443 102 P HA -0.157 nan 4.420 nan 0.000 0.217 102 P C 1.402 178.688 177.300 -0.023 0.000 1.150 102 P CA 0.929 64.014 63.100 -0.024 0.000 0.832 102 P CB -0.019 31.672 31.700 -0.016 0.000 0.787 103 L N 0.171 121.385 121.223 -0.013 0.000 2.056 103 L HA -0.042 4.301 4.340 0.006 0.000 0.207 103 L C 2.647 179.501 176.870 -0.028 0.000 1.078 103 L CA 1.724 56.562 54.840 -0.004 0.000 0.749 103 L CB -1.020 41.051 42.059 0.020 0.000 0.901 103 L HN -0.234 nan 8.230 nan 0.000 0.433 104 R N -0.705 119.770 120.500 -0.042 0.000 2.096 104 R HA -0.124 4.219 4.340 0.006 0.000 0.235 104 R C 2.192 178.440 176.300 -0.087 0.000 1.127 104 R CA 1.236 57.289 56.100 -0.078 0.000 0.968 104 R CB -0.580 29.660 30.300 -0.101 0.000 0.861 104 R HN 0.521 nan 8.270 nan 0.000 0.440 105 A N 1.142 123.920 122.820 -0.069 0.000 1.898 105 A HA -0.073 4.251 4.320 0.006 0.000 0.216 105 A C 2.353 179.894 177.584 -0.071 0.000 1.181 105 A CA 1.586 53.584 52.037 -0.066 0.000 0.620 105 A CB -0.548 18.419 19.000 -0.054 0.000 0.819 105 A HN 0.383 nan 8.150 nan 0.000 0.442 106 A N -0.222 122.558 122.820 -0.068 0.000 1.930 106 A HA -0.020 4.303 4.320 0.006 0.000 0.217 106 A C 2.102 179.603 177.584 -0.138 0.000 1.175 106 A CA 1.417 53.403 52.037 -0.085 0.000 0.627 106 A CB -0.567 18.406 19.000 -0.046 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 I N -0.235 120.257 120.570 -0.130 0.000 2.179 107 I HA -0.265 3.909 4.170 0.006 0.000 0.242 107 I C 2.978 179.072 176.117 -0.038 0.000 1.088 107 I CA 1.044 62.231 61.300 -0.188 0.000 1.357 107 I CB -0.318 37.423 38.000 -0.432 0.000 1.051 107 I HN 0.344 nan 8.210 nan 0.000 0.409 108 A N 1.729 124.542 122.820 -0.011 0.000 1.908 108 A HA -0.262 4.061 4.320 0.006 0.000 0.218 108 A C 2.340 179.968 177.584 0.074 0.000 1.181 108 A CA 2.286 54.384 52.037 0.101 0.000 0.627 108 A CB -0.598 18.395 19.000 -0.011 0.000 0.818 108 A HN 0.565 nan 8.150 nan 0.000 0.445 109 K N -1.586 118.789 120.400 -0.043 0.000 2.116 109 K HA -0.029 4.294 4.320 0.006 0.000 0.203 109 K C 1.735 178.236 176.600 -0.165 0.000 1.052 109 K CA 1.702 57.944 56.287 -0.077 0.000 0.952 109 K CB -0.707 31.744 32.500 -0.080 0.000 0.729 109 K HN 0.236 nan 8.250 nan 0.000 0.446 110 T N 0.460 114.818 114.554 -0.326 0.000 2.812 110 T HA -0.005 4.348 4.350 0.006 0.000 0.264 110 T C 1.058 175.344 174.700 -0.690 0.000 1.042 110 T CA 1.183 62.923 62.100 -0.600 0.000 1.140 110 T CB -0.146 68.142 68.868 -0.968 0.000 0.870 110 T HN 0.197 nan 8.240 nan 0.000 0.445 111 F N -1.165 118.656 119.950 -0.216 0.000 2.717 111 F HA 0.355 4.885 4.527 0.005 0.000 0.297 111 F C 0.719 176.084 175.800 -0.725 0.000 1.113 111 F CA -0.623 57.100 58.000 -0.462 0.000 1.319 111 F CB 0.195 38.835 39.000 -0.600 0.000 1.097 111 F HN 0.136 nan 8.300 nan 0.000 0.595 112 Y N -0.496 119.904 120.300 0.167 0.000 2.675 112 Y HA 0.433 4.987 4.550 0.006 0.000 0.248 112 Y C 1.335 177.267 175.900 0.052 0.000 1.161 112 Y CA -1.222 56.963 58.100 0.142 0.000 1.203 112 Y CB -0.161 38.373 38.460 0.125 0.000 1.262 112 Y HN -0.102 nan 8.280 nan 0.000 0.544 113 G N 0.202 109.053 108.800 0.085 0.000 2.340 113 G HA2 0.352 4.316 3.960 0.006 0.000 0.245 113 G HA3 0.352 4.316 3.960 0.006 0.000 0.245 113 G C 1.117 176.047 174.900 0.049 0.000 1.294 113 G CA 0.539 45.663 45.100 0.041 0.000 0.896 113 G HN 0.733 nan 8.290 nan 0.000 0.522 114 G N 1.086 109.909 108.800 0.039 0.000 2.179 114 G HA2 -0.271 3.692 3.960 0.006 0.000 0.260 114 G HA3 -0.271 3.692 3.960 0.006 0.000 0.260 114 G C 0.865 175.799 174.900 0.058 0.000 0.977 114 G CA 0.532 45.655 45.100 0.037 0.000 0.641 114 G HN 0.829 nan 8.290 nan 0.000 0.533 115 L N 0.105 121.380 121.223 0.088 0.000 2.769 115 L HA 0.459 4.803 4.340 0.006 0.000 0.240 115 L C 1.920 178.812 176.870 0.037 0.000 1.163 115 L CA 0.372 55.282 54.840 0.116 0.000 0.962 115 L CB 0.136 42.347 42.059 0.254 0.000 1.258 115 L HN 0.867 nan 8.230 nan 0.000 0.513 116 G N 1.124 109.923 108.800 -0.002 0.000 2.176 116 G HA2 -0.242 3.721 3.960 0.006 0.000 0.252 116 G HA3 -0.242 3.721 3.960 0.006 0.000 0.252 116 G C 0.051 174.873 174.900 -0.130 0.000 1.024 116 G CA -0.198 44.868 45.100 -0.056 0.000 0.755 116 G HN 0.179 nan 8.290 nan 0.000 0.507 117 I N 1.340 121.835 120.570 -0.125 0.000 2.321 117 I HA 0.537 4.711 4.170 0.006 0.000 0.291 117 I C 1.175 177.214 176.117 -0.131 0.000 0.998 117 I CA -0.538 60.638 61.300 -0.206 0.000 1.227 117 I CB 0.747 38.591 38.000 -0.259 0.000 1.368 117 I HN 0.144 nan 8.210 nan 0.000 0.466 118 G N 4.000 112.711 108.800 -0.148 0.000 2.477 118 G HA2 0.267 4.230 3.960 0.006 0.000 0.304 118 G HA3 0.267 4.230 3.960 0.006 0.000 0.304 118 G C 0.451 175.270 174.900 -0.135 0.000 1.175 118 G CA -0.336 44.694 45.100 -0.117 0.000 0.907 118 G HN 0.584 nan 8.290 nan 0.000 0.509 119 D N 0.042 120.373 120.400 -0.116 0.000 2.182 119 D HA -0.127 4.516 4.640 0.006 0.000 0.201 119 D C 1.936 178.124 176.300 -0.187 0.000 0.986 119 D CA 1.504 55.426 54.000 -0.129 0.000 0.847 119 D CB 0.094 40.833 40.800 -0.102 0.000 0.942 119 D HN 0.595 nan 8.370 nan 0.000 0.467 120 D N -0.127 120.160 120.400 -0.188 0.000 2.349 120 D HA -0.090 4.554 4.640 0.006 0.000 0.224 120 D C 0.583 176.683 176.300 -0.333 0.000 1.029 120 D CA 0.316 54.166 54.000 -0.249 0.000 0.879 120 D CB -0.120 40.584 40.800 -0.161 0.000 0.906 120 D HN 0.045 nan 8.370 nan 0.000 0.528 121 D N 0.161 120.400 120.400 -0.269 0.000 2.350 121 D HA 0.050 4.693 4.640 0.006 0.000 0.213 121 D C 0.173 176.336 176.300 -0.229 0.000 1.031 121 D CA 0.099 53.973 54.000 -0.210 0.000 0.861 121 D CB 1.097 41.779 40.800 -0.197 0.000 0.926 121 D HN 0.102 nan 8.370 nan 0.000 0.520 122 V N 1.570 121.278 119.914 -0.343 0.000 2.394 122 V HA 0.276 4.399 4.120 0.006 0.000 0.282 122 V C -0.486 175.422 176.094 -0.310 0.000 1.031 122 V CA -0.586 61.609 62.300 -0.176 0.000 0.881 122 V CB 1.024 32.755 31.823 -0.153 0.000 0.982 122 V HN -0.136 nan 8.190 nan 0.000 0.451 123 F N 3.695 123.725 119.950 0.133 0.000 2.402 123 F HA 0.510 5.041 4.527 0.006 0.000 0.355 123 F C 0.152 176.072 175.800 0.200 0.000 1.123 123 F CA -0.724 57.383 58.000 0.178 0.000 1.021 123 F CB 1.723 40.936 39.000 0.355 0.000 1.160 123 F HN 0.170 nan 8.300 nan 0.000 0.451 124 V N 3.475 123.536 119.914 0.246 0.000 2.498 124 V HA 0.511 4.634 4.120 0.006 0.000 0.279 124 V C 0.066 176.230 176.094 0.117 0.000 1.048 124 V CA -0.305 62.136 62.300 0.235 0.000 0.967 124 V CB 1.395 33.327 31.823 0.180 0.000 0.988 124 V HN 0.868 nan 8.190 nan 0.000 0.473 125 S N 1.826 117.610 115.700 0.140 0.000 2.709 125 S HA 0.431 4.904 4.470 0.006 0.000 0.302 125 S C 0.497 175.273 174.600 0.294 0.000 1.127 125 S CA -0.285 57.934 58.200 0.031 0.000 0.905 125 S CB 1.750 64.938 63.200 -0.021 0.000 1.151 125 S HN 0.739 nan 8.310 nan 0.000 0.510 126 D N -0.317 120.428 120.400 0.576 0.000 2.312 126 D HA 0.281 4.924 4.640 0.006 0.000 0.211 126 D C 0.781 177.211 176.300 0.217 0.000 0.964 126 D CA 0.866 55.088 54.000 0.369 0.000 0.877 126 D CB -0.464 40.508 40.800 0.286 0.000 0.924 126 D HN 0.901 nan 8.370 nan 0.000 0.515 127 G N -1.945 106.975 108.800 0.200 0.000 2.601 127 G HA2 0.496 4.459 3.960 0.006 0.000 0.291 127 G HA3 0.496 4.459 3.960 0.006 0.000 0.291 127 G C 0.107 175.050 174.900 0.072 0.000 1.456 127 G CA -0.299 44.867 45.100 0.110 0.000 0.804 127 G HN 0.125 nan 8.290 nan 0.000 0.499 128 A N 0.244 123.065 122.820 0.002 0.000 1.898 128 A HA 0.172 4.496 4.320 0.006 0.000 0.214 128 A C 2.043 179.629 177.584 0.002 0.000 1.183 128 A CA 1.958 53.972 52.037 -0.038 0.000 0.622 128 A CB -0.332 18.586 19.000 -0.137 0.000 0.824 128 A HN 0.570 nan 8.150 nan 0.000 0.444 129 K N -0.660 119.736 120.400 -0.006 0.000 2.147 129 K HA -0.134 4.190 4.320 0.006 0.000 0.205 129 K C 1.965 178.598 176.600 0.056 0.000 1.049 129 K CA 1.364 57.663 56.287 0.019 0.000 0.936 129 K CB -0.420 32.083 32.500 0.006 0.000 0.722 129 K HN 0.560 nan 8.250 nan 0.000 0.446 130 C N 1.926 121.268 119.300 0.070 0.000 2.413 130 C HA -0.146 4.318 4.460 0.006 0.000 0.276 130 C C 2.123 177.184 174.990 0.118 0.000 1.236 130 C CA 1.470 60.551 59.018 0.105 0.000 1.735 130 C CB -0.875 26.958 27.740 0.155 0.000 2.031 130 C HN 0.691 nan 8.230 nan 0.000 0.474 131 D N 0.700 121.172 120.400 0.121 0.000 2.269 131 D HA -0.072 4.571 4.640 0.006 0.000 0.208 131 D C 1.676 178.082 176.300 0.176 0.000 0.963 131 D CA 0.785 54.884 54.000 0.165 0.000 0.864 131 D CB -0.853 40.090 40.800 0.237 0.000 0.936 131 D HN 0.465 nan 8.370 nan 0.000 0.505 132 I N 0.588 121.255 120.570 0.161 0.000 2.194 132 I HA -0.299 3.875 4.170 0.006 0.000 0.246 132 I C 2.292 178.512 176.117 0.172 0.000 1.093 132 I CA 1.212 62.639 61.300 0.211 0.000 1.355 132 I CB -0.280 37.827 38.000 0.178 0.000 1.046 132 I HN -0.016 nan 8.210 nan 0.000 0.413 133 S N 0.208 115.979 115.700 0.119 0.000 2.345 133 S HA -0.150 4.324 4.470 0.006 0.000 0.220 133 S C 2.079 176.730 174.600 0.085 0.000 1.031 133 S CA 1.241 59.495 58.200 0.090 0.000 0.996 133 S CB -0.207 63.033 63.200 0.066 0.000 0.882 133 S HN 0.333 nan 8.310 nan 0.000 0.445 134 R N 0.623 121.176 120.500 0.088 0.000 2.091 134 R HA 0.021 4.364 4.340 0.006 0.000 0.238 134 R C 2.238 178.581 176.300 0.073 0.000 1.136 134 R CA 1.066 57.194 56.100 0.047 0.000 0.959 134 R CB -0.418 29.867 30.300 -0.025 0.000 0.856 134 R HN 0.342 nan 8.270 nan 0.000 0.437 135 L N 0.376 121.681 121.223 0.138 0.000 2.083 135 L HA -0.212 4.131 4.340 0.006 0.000 0.209 135 L C 2.532 179.287 176.870 -0.191 0.000 1.083 135 L CA 1.146 55.939 54.840 -0.078 0.000 0.752 135 L CB -0.314 41.717 42.059 -0.045 0.000 0.899 135 L HN 0.261 nan 8.230 nan 0.000 0.433 136 Q N -0.602 119.261 119.800 0.105 0.000 2.119 136 Q HA -0.137 4.207 4.340 0.006 0.000 0.201 136 Q C 2.383 178.466 176.000 0.138 0.000 0.972 136 Q CA 1.249 57.186 55.803 0.223 0.000 0.847 136 Q CB -0.308 28.559 28.738 0.215 0.000 0.903 136 Q HN 0.384 nan 8.270 nan 0.000 0.433 137 V N 1.442 121.395 119.914 0.066 0.000 2.295 137 V HA -0.286 3.838 4.120 0.006 0.000 0.246 137 V C 2.418 178.530 176.094 0.029 0.000 1.049 137 V CA 1.876 64.200 62.300 0.040 0.000 1.024 137 V CB -0.612 31.219 31.823 0.014 0.000 0.648 137 V HN 0.382 nan 8.190 nan 0.000 0.447 138 M N -0.805 118.782 119.600 -0.022 0.000 2.086 138 M HA -0.202 4.282 4.480 0.006 0.000 0.261 138 M C 2.145 178.488 176.300 0.071 0.000 1.067 138 M CA 2.249 57.534 55.300 -0.026 0.000 1.116 138 M CB -0.242 32.305 32.600 -0.088 0.000 1.348 138 M HN 0.320 nan 8.290 nan 0.000 0.407 139 F N 0.814 120.859 119.950 0.158 0.000 2.171 139 F HA 0.151 4.681 4.527 0.006 0.000 0.300 139 F C 1.878 177.724 175.800 0.077 0.000 1.090 139 F CA 1.064 59.153 58.000 0.148 0.000 1.293 139 F CB -1.391 37.702 39.000 0.154 0.000 1.013 139 F HN 0.419 nan 8.300 nan 0.000 0.486 140 G N -0.496 108.451 108.800 0.246 0.000 2.728 140 G HA2 -0.206 3.757 3.960 0.006 0.000 0.294 140 G HA3 -0.206 3.757 3.960 0.006 0.000 0.294 140 G C 0.776 175.745 174.900 0.116 0.000 1.342 140 G CA -0.000 45.177 45.100 0.130 0.000 0.866 140 G HN 0.515 nan 8.290 nan 0.000 0.534 141 S N -1.098 114.641 115.700 0.066 0.000 2.481 141 S HA -0.011 4.463 4.470 0.006 0.000 0.231 141 S C 1.304 175.931 174.600 0.045 0.000 0.996 141 S CA 1.530 59.760 58.200 0.051 0.000 0.942 141 S CB -0.099 63.119 63.200 0.029 0.000 0.768 141 S HN 0.708 nan 8.310 nan 0.000 0.520 142 N N 1.235 119.960 118.700 0.041 0.000 2.235 142 N HA 0.231 4.975 4.740 0.006 0.000 0.209 142 N C -0.039 175.484 175.510 0.023 0.000 1.122 142 N CA 0.019 53.083 53.050 0.024 0.000 0.845 142 N CB 1.172 39.663 38.487 0.007 0.000 1.004 142 N HN 0.478 nan 8.380 nan 0.000 0.499 143 V N -1.275 118.662 119.914 0.038 0.000 2.863 143 V HA 0.602 4.725 4.120 0.006 0.000 0.307 143 V C 0.563 176.666 176.094 0.015 0.000 1.061 143 V CA -0.800 61.506 62.300 0.011 0.000 1.024 143 V CB 1.278 33.090 31.823 -0.019 0.000 1.049 143 V HN 0.129 nan 8.190 nan 0.000 0.471 144 T N 1.796 116.346 114.554 -0.007 0.000 2.925 144 T HA 0.807 5.161 4.350 0.006 0.000 0.285 144 T C -0.326 174.374 174.700 0.000 0.000 1.021 144 T CA -0.485 61.621 62.100 0.009 0.000 1.042 144 T CB 1.581 70.454 68.868 0.009 0.000 1.037 144 T HN 1.356 nan 8.240 nan 0.000 0.481 145 I N -1.108 119.485 120.570 0.038 0.000 2.785 145 I HA 0.919 5.093 4.170 0.006 0.000 0.302 145 I C -0.768 175.380 176.117 0.051 0.000 1.069 145 I CA -1.678 59.668 61.300 0.076 0.000 1.045 145 I CB 1.916 40.067 38.000 0.252 0.000 1.236 145 I HN 0.908 nan 8.210 nan 0.000 0.429 146 A N 4.471 127.332 122.820 0.068 0.000 2.355 146 A HA 0.896 5.219 4.320 0.006 0.000 0.324 146 A C -0.557 177.073 177.584 0.077 0.000 1.117 146 A CA -0.476 51.588 52.037 0.045 0.000 0.785 146 A CB 1.655 20.699 19.000 0.074 0.000 1.254 146 A HN 1.374 nan 8.150 nan 0.000 0.453 147 V N -0.077 119.834 119.914 -0.005 0.000 3.007 147 V HA 0.617 4.740 4.120 0.006 0.000 0.311 147 V C -0.518 175.573 176.094 -0.005 0.000 1.120 147 V CA -1.031 61.274 62.300 0.008 0.000 0.980 147 V CB 1.152 32.961 31.823 -0.024 0.000 1.033 147 V HN 0.962 nan 8.190 nan 0.000 0.429 148 Q N 1.278 121.058 119.800 -0.034 0.000 2.432 148 Q HA 0.358 4.701 4.340 0.006 0.000 0.264 148 Q C -0.862 175.155 176.000 0.028 0.000 1.035 148 Q CA 0.602 56.365 55.803 -0.067 0.000 0.908 148 Q CB 0.483 29.091 28.738 -0.217 0.000 1.280 148 Q HN 0.873 nan 8.270 nan 0.000 0.455 149 D N 2.147 122.574 120.400 0.046 0.000 2.389 149 D HA 0.293 4.937 4.640 0.006 0.000 0.256 149 D C -2.637 173.694 176.300 0.052 0.000 1.239 149 D CA -1.980 52.100 54.000 0.132 0.000 0.925 149 D CB 1.153 42.096 40.800 0.239 0.000 1.145 149 D HN 0.151 nan 8.370 nan 0.000 0.542 150 P HA 0.418 nan 4.420 nan 0.000 0.281 150 P C -0.903 176.357 177.300 -0.066 0.000 1.264 150 P CA -0.448 62.657 63.100 0.008 0.000 0.824 150 P CB 1.496 33.148 31.700 -0.080 0.000 1.092 151 S N -0.980 114.762 115.700 0.070 0.000 2.611 151 S HA 0.272 4.746 4.470 0.006 0.000 0.268 151 S C -1.047 173.725 174.600 0.286 0.000 1.156 151 S CA -0.796 57.466 58.200 0.103 0.000 0.817 151 S CB 0.074 63.385 63.200 0.186 0.000 1.122 151 S HN 0.352 nan 8.310 nan 0.000 0.466 152 Y N 3.734 124.122 120.300 0.147 0.000 2.916 152 Y HA 0.122 4.675 4.550 0.006 0.000 0.344 152 Y C -1.353 174.522 175.900 -0.043 0.000 1.282 152 Y CA -0.554 57.593 58.100 0.079 0.000 1.604 152 Y CB 0.483 38.865 38.460 -0.129 0.000 1.207 152 Y HN 0.502 nan 8.280 nan 0.000 0.561 153 P HA -0.120 nan 4.420 nan 0.000 0.226 153 P C 1.056 178.283 177.300 -0.122 0.000 1.153 153 P CA 1.558 64.520 63.100 -0.229 0.000 0.777 153 P CB -0.033 31.479 31.700 -0.313 0.000 0.794 154 A N -0.321 122.325 122.820 -0.289 0.000 1.948 154 A HA -0.242 4.082 4.320 0.006 0.000 0.220 154 A C 2.030 179.504 177.584 -0.184 0.000 1.177 154 A CA 1.501 53.463 52.037 -0.125 0.000 0.636 154 A CB -1.737 17.257 19.000 -0.011 0.000 0.815 154 A HN 0.088 nan 8.150 nan 0.000 0.449 155 Y N -0.259 119.983 120.300 -0.096 0.000 2.070 155 Y HA -0.177 4.376 4.550 0.005 0.000 0.280 155 Y C 2.662 178.379 175.900 -0.305 0.000 1.148 155 Y CA 1.016 58.887 58.100 -0.382 0.000 1.125 155 Y CB -1.357 36.798 38.460 -0.508 0.000 0.975 155 Y HN 0.063 nan 8.280 nan 0.000 0.492 156 V N 0.440 120.347 119.914 -0.012 0.000 2.282 156 V HA -0.317 3.806 4.120 0.006 0.000 0.249 156 V C 1.929 177.949 176.094 -0.124 0.000 1.057 156 V CA 2.357 64.636 62.300 -0.036 0.000 1.032 156 V CB -0.700 31.189 31.823 0.110 0.000 0.645 156 V HN 0.319 nan 8.190 nan 0.000 0.447 157 D N 0.056 120.390 120.400 -0.109 0.000 2.117 157 D HA -0.136 4.508 4.640 0.006 0.000 0.197 157 D C 2.414 178.602 176.300 -0.186 0.000 0.987 157 D CA 1.667 55.541 54.000 -0.210 0.000 0.829 157 D CB -0.288 40.346 40.800 -0.275 0.000 0.961 157 D HN 0.579 nan 8.370 nan 0.000 0.460 158 S N -0.738 114.892 115.700 -0.117 0.000 2.399 158 S HA -0.175 4.298 4.470 0.006 0.000 0.231 158 S C 2.063 176.629 174.600 -0.057 0.000 1.022 158 S CA 1.513 59.671 58.200 -0.070 0.000 0.983 158 S CB -0.387 62.797 63.200 -0.027 0.000 0.803 158 S HN 0.122 nan 8.310 nan 0.000 0.480 159 S N 0.800 116.452 115.700 -0.081 0.000 2.355 159 S HA -0.045 4.429 4.470 0.006 0.000 0.222 159 S C 1.870 176.409 174.600 -0.102 0.000 1.031 159 S CA 1.271 59.442 58.200 -0.048 0.000 0.993 159 S CB -0.720 62.450 63.200 -0.051 0.000 0.859 159 S HN 0.457 nan 8.310 nan 0.000 0.453 160 V N 2.136 121.915 119.914 -0.225 0.000 2.287 160 V HA -0.184 3.940 4.120 0.006 0.000 0.248 160 V C 2.272 178.274 176.094 -0.153 0.000 1.053 160 V CA 2.070 64.200 62.300 -0.282 0.000 1.027 160 V CB -0.692 30.799 31.823 -0.555 0.000 0.646 160 V HN 0.508 nan 8.190 nan 0.000 0.447 161 I N -0.818 119.670 120.570 -0.137 0.000 2.361 161 I HA -0.222 3.951 4.170 0.006 0.000 0.251 161 I C 2.265 178.357 176.117 -0.042 0.000 1.133 161 I CA 1.249 62.498 61.300 -0.086 0.000 1.413 161 I CB -0.246 37.702 38.000 -0.087 0.000 1.073 161 I HN 0.266 nan 8.210 nan 0.000 0.424 162 M N -0.082 119.505 119.600 -0.023 0.000 2.618 162 M HA 0.134 4.617 4.480 0.006 0.000 0.240 162 M C 1.530 177.837 176.300 0.011 0.000 1.123 162 M CA 0.727 56.034 55.300 0.011 0.000 1.060 162 M CB -0.857 31.774 32.600 0.051 0.000 1.535 162 M HN 0.439 nan 8.290 nan 0.000 0.507 163 G N 0.477 109.273 108.800 -0.006 0.000 2.132 163 G HA2 -0.271 3.693 3.960 0.006 0.000 0.234 163 G HA3 -0.271 3.693 3.960 0.006 0.000 0.234 163 G C 0.706 175.615 174.900 0.015 0.000 0.989 163 G CA 0.315 45.417 45.100 0.004 0.000 0.676 163 G HN 0.503 nan 8.290 nan 0.000 0.522 164 Q N 0.056 119.866 119.800 0.016 0.000 2.444 164 Q HA 0.192 4.536 4.340 0.006 0.000 0.206 164 Q C 1.451 177.469 176.000 0.030 0.000 0.948 164 Q CA 1.158 56.980 55.803 0.032 0.000 0.946 164 Q CB 0.375 29.144 28.738 0.050 0.000 1.027 164 Q HN 0.771 nan 8.270 nan 0.000 0.513 165 T N -4.118 110.450 114.554 0.023 0.000 2.907 165 T HA 0.682 5.035 4.350 0.006 0.000 0.290 165 T C 0.423 175.174 174.700 0.085 0.000 1.066 165 T CA -0.502 61.632 62.100 0.056 0.000 1.012 165 T CB 1.881 70.769 68.868 0.034 0.000 1.184 165 T HN 0.073 nan 8.240 nan 0.000 0.522 166 G N 0.025 108.903 108.800 0.131 0.000 2.543 166 G HA2 0.519 4.482 3.960 0.006 0.000 0.267 166 G HA3 0.519 4.482 3.960 0.006 0.000 0.267 166 G C -0.485 174.551 174.900 0.226 0.000 1.406 166 G CA -0.660 44.523 45.100 0.139 0.000 1.048 166 G HN 0.754 nan 8.290 nan 0.000 0.548 167 Q N -0.893 119.022 119.800 0.192 0.000 2.312 167 Q HA 0.220 4.564 4.340 0.006 0.000 0.236 167 Q C -0.727 175.425 176.000 0.254 0.000 0.965 167 Q CA -0.595 55.349 55.803 0.235 0.000 0.894 167 Q CB 1.623 30.442 28.738 0.135 0.000 1.225 167 Q HN 0.337 nan 8.270 nan 0.000 0.478 168 F N 2.685 122.664 119.950 0.048 0.000 2.578 168 F HA -0.036 4.495 4.527 0.006 0.000 0.376 168 F C 0.576 176.285 175.800 -0.153 0.000 1.085 168 F CA 0.180 58.002 58.000 -0.295 0.000 1.260 168 F CB 0.381 39.097 39.000 -0.473 0.000 1.095 168 F HN 0.348 nan 8.300 nan 0.000 0.573 169 N N 3.579 121.852 118.700 -0.711 0.000 2.469 169 N HA 0.084 4.828 4.740 0.006 0.000 0.253 169 N C 0.550 175.682 175.510 -0.630 0.000 0.970 169 N CA 0.083 52.857 53.050 -0.460 0.000 0.940 169 N CB 1.332 39.631 38.487 -0.314 0.000 1.128 169 N HN 0.737 nan 8.380 nan 0.000 0.503 170 T N -0.085 114.315 114.554 -0.257 0.000 3.085 170 T HA 0.019 4.373 4.350 0.006 0.000 0.263 170 T C 0.676 175.308 174.700 -0.113 0.000 1.127 170 T CA 0.637 62.675 62.100 -0.103 0.000 1.103 170 T CB 0.132 69.052 68.868 0.088 0.000 0.921 170 T HN 0.249 nan 8.240 nan 0.000 0.510 171 D N 1.836 122.153 120.400 -0.139 0.000 2.123 171 D HA -0.027 4.617 4.640 0.006 0.000 0.200 171 D C 2.176 178.399 176.300 -0.128 0.000 0.976 171 D CA 1.405 55.343 54.000 -0.103 0.000 0.831 171 D CB -0.082 40.666 40.800 -0.086 0.000 0.974 171 D HN 0.536 nan 8.370 nan 0.000 0.469 172 V N -2.630 117.161 119.914 -0.205 0.000 3.621 172 V HA 0.150 4.274 4.120 0.006 0.000 0.285 172 V C 0.184 176.095 176.094 -0.305 0.000 1.346 172 V CA -0.206 61.961 62.300 -0.221 0.000 1.104 172 V CB -0.043 31.652 31.823 -0.214 0.000 0.913 172 V HN -0.021 nan 8.190 nan 0.000 0.432 173 Q N 0.515 120.078 119.800 -0.395 0.000 2.453 173 Q HA -0.210 4.133 4.340 0.006 0.000 0.294 173 Q C -0.174 175.421 176.000 -0.674 0.000 1.295 173 Q CA 1.278 56.806 55.803 -0.458 0.000 0.853 173 Q CB -1.532 27.181 28.738 -0.040 0.000 1.193 173 Q HN 0.855 nan 8.270 nan 0.000 0.461 174 K N -0.291 119.532 120.400 -0.962 0.000 2.435 174 K HA 0.521 4.844 4.320 0.006 0.000 0.251 174 K C -0.742 175.530 176.600 -0.547 0.000 0.954 174 K CA -0.773 55.118 56.287 -0.660 0.000 0.820 174 K CB 1.209 33.350 32.500 -0.598 0.000 1.292 174 K HN -0.076 nan 8.250 nan 0.000 0.436 175 Y N 0.267 120.672 120.300 0.175 0.000 2.319 175 Y HA 0.206 4.760 4.550 0.006 0.000 0.328 175 Y C 1.306 177.309 175.900 0.172 0.000 1.133 175 Y CA 0.077 58.303 58.100 0.210 0.000 1.265 175 Y CB 0.908 39.547 38.460 0.298 0.000 1.218 175 Y HN 0.700 nan 8.280 nan 0.000 0.508 176 G N 1.844 110.794 108.800 0.249 0.000 2.491 176 G HA2 0.129 4.092 3.960 0.006 0.000 0.238 176 G HA3 0.129 4.092 3.960 0.006 0.000 0.238 176 G C 0.374 175.378 174.900 0.175 0.000 1.277 176 G CA 0.147 45.343 45.100 0.161 0.000 0.851 176 G HN 0.943 nan 8.290 nan 0.000 0.573 177 N N -1.408 117.374 118.700 0.136 0.000 2.984 177 N HA -0.196 4.547 4.740 0.006 0.000 0.227 177 N C 0.020 175.588 175.510 0.096 0.000 0.903 177 N CA 1.059 54.171 53.050 0.103 0.000 0.995 177 N CB -1.429 37.109 38.487 0.085 0.000 1.065 177 N HN 0.543 nan 8.380 nan 0.000 0.585 178 I N 1.090 121.737 120.570 0.128 0.000 2.353 178 I HA 0.183 4.356 4.170 0.006 0.000 0.293 178 I C 0.549 176.694 176.117 0.046 0.000 0.992 178 I CA -0.637 60.672 61.300 0.016 0.000 1.268 178 I CB 1.457 39.366 38.000 -0.152 0.000 1.387 178 I HN 0.103 nan 8.210 nan 0.000 0.478 179 E N 6.128 126.331 120.200 0.004 0.000 2.052 179 E HA 0.163 4.516 4.350 0.006 0.000 0.283 179 E C -1.556 175.059 176.600 0.025 0.000 1.071 179 E CA -0.191 56.251 56.400 0.069 0.000 0.851 179 E CB 0.231 29.975 29.700 0.073 0.000 1.066 179 E HN 0.235 nan 8.360 nan 0.000 0.396 180 Y N 4.639 124.974 120.300 0.057 0.000 2.452 180 Y HA 0.220 4.773 4.550 0.006 0.000 0.348 180 Y C 0.239 176.148 175.900 0.016 0.000 0.985 180 Y CA -0.385 57.745 58.100 0.050 0.000 1.214 180 Y CB 0.765 39.256 38.460 0.051 0.000 1.136 180 Y HN 0.393 nan 8.280 nan 0.000 0.523 181 M N 4.812 124.476 119.600 0.106 0.000 2.069 181 M HA 0.309 4.793 4.480 0.006 0.000 0.349 181 M C 0.020 176.319 176.300 -0.003 0.000 1.194 181 M CA -0.195 55.112 55.300 0.011 0.000 1.081 181 M CB 0.741 33.303 32.600 -0.062 0.000 1.500 181 M HN 0.525 nan 8.290 nan 0.000 0.438 182 R N 2.065 122.564 120.500 -0.002 0.000 2.401 182 R HA 0.280 4.623 4.340 0.006 0.000 0.299 182 R C -1.344 174.924 176.300 -0.055 0.000 1.064 182 R CA 0.072 56.168 56.100 -0.006 0.000 1.000 182 R CB 0.460 30.760 30.300 -0.001 0.000 0.973 182 R HN 0.761 nan 8.270 nan 0.000 0.438 183 C N 4.040 123.313 119.300 -0.044 0.000 2.316 183 C HA 0.481 4.945 4.460 0.006 0.000 0.324 183 C C -0.007 174.925 174.990 -0.095 0.000 1.226 183 C CA -0.567 58.421 59.018 -0.050 0.000 1.450 183 C CB 0.618 28.359 27.740 0.001 0.000 2.123 183 C HN 0.907 nan 8.230 nan 0.000 0.454 184 T N 0.605 114.941 114.554 -0.363 0.000 2.887 184 T HA 0.518 4.872 4.350 0.006 0.000 0.292 184 T C -2.446 171.502 174.700 -1.253 0.000 1.087 184 T CA -1.562 60.202 62.100 -0.560 0.000 1.009 184 T CB 1.864 70.570 68.868 -0.269 0.000 1.203 184 T HN 0.108 nan 8.240 nan 0.000 0.518 185 P HA -0.048 nan 4.420 nan 0.000 0.216 185 P C 0.993 177.996 177.300 -0.495 0.000 1.150 185 P CA 1.106 63.603 63.100 -1.004 0.000 0.837 185 P CB 0.026 31.422 31.700 -0.507 0.000 0.786 186 E N -0.660 119.351 120.200 -0.316 0.000 2.338 186 E HA -0.120 4.234 4.350 0.006 0.000 0.197 186 E C 0.964 177.474 176.600 -0.150 0.000 1.007 186 E CA 0.957 57.259 56.400 -0.164 0.000 0.849 186 E CB -0.796 28.844 29.700 -0.099 0.000 0.774 186 E HN 0.462 nan 8.360 nan 0.000 0.506 187 N N -1.086 117.485 118.700 -0.214 0.000 2.234 187 N HA 0.134 4.877 4.740 0.006 0.000 0.227 187 N C 0.693 176.145 175.510 -0.097 0.000 1.151 187 N CA 0.340 53.321 53.050 -0.115 0.000 0.865 187 N CB 0.530 38.971 38.487 -0.076 0.000 1.066 187 N HN 0.040 nan 8.380 nan 0.000 0.515 188 G N 0.305 108.977 108.800 -0.212 0.000 2.249 188 G HA2 -0.335 3.628 3.960 0.006 0.000 0.273 188 G HA3 -0.335 3.628 3.960 0.006 0.000 0.273 188 G C 0.086 175.027 174.900 0.069 0.000 1.036 188 G CA 0.137 45.187 45.100 -0.084 0.000 0.824 188 G HN 0.375 nan 8.290 nan 0.000 0.504 189 F N -3.635 116.303 119.950 -0.020 0.000 3.034 189 F HA -0.178 4.353 4.527 0.006 0.000 0.286 189 F C 0.633 176.467 175.800 0.057 0.000 0.804 189 F CA 1.311 59.277 58.000 -0.056 0.000 1.161 189 F CB -2.025 36.898 39.000 -0.128 0.000 1.317 189 F HN 0.562 nan 8.300 nan 0.000 0.453 190 F N 2.778 122.770 119.950 0.070 0.000 2.507 190 F HA 0.679 5.210 4.527 0.006 0.000 0.325 190 F C -2.387 173.433 175.800 0.033 0.000 1.116 190 F CA -3.010 55.049 58.000 0.099 0.000 0.930 190 F CB 1.396 40.457 39.000 0.101 0.000 1.146 190 F HN -0.344 nan 8.300 nan 0.000 0.447 191 P HA 0.022 nan 4.420 nan 0.000 0.269 191 P C -0.971 176.147 177.300 -0.304 0.000 1.215 191 P CA -0.027 62.823 63.100 -0.418 0.000 0.780 191 P CB 0.609 32.024 31.700 -0.475 0.000 0.898 192 D N 1.944 122.250 120.400 -0.156 0.000 2.435 192 D HA 0.059 4.702 4.640 0.006 0.000 0.230 192 D C 1.183 177.393 176.300 -0.150 0.000 1.215 192 D CA 0.002 53.950 54.000 -0.086 0.000 0.947 192 D CB -0.240 40.535 40.800 -0.041 0.000 1.048 192 D HN 0.203 nan 8.370 nan 0.000 0.512 193 L N 2.540 123.637 121.223 -0.209 0.000 2.187 193 L HA -0.193 4.150 4.340 0.006 0.000 0.213 193 L C 2.409 179.195 176.870 -0.140 0.000 1.100 193 L CA 1.166 55.767 54.840 -0.397 0.000 0.765 193 L CB -0.416 41.308 42.059 -0.558 0.000 0.904 193 L HN 0.384 nan 8.230 nan 0.000 0.437 194 S N -1.544 114.141 115.700 -0.025 0.000 2.474 194 S HA -0.133 4.340 4.470 0.006 0.000 0.235 194 S C 1.796 176.421 174.600 0.043 0.000 0.997 194 S CA 1.158 59.386 58.200 0.047 0.000 0.949 194 S CB -0.586 62.637 63.200 0.038 0.000 0.766 194 S HN 0.568 nan 8.310 nan 0.000 0.517 195 T N -1.090 113.466 114.554 0.004 0.000 3.069 195 T HA 0.382 4.735 4.350 0.006 0.000 0.252 195 T C 0.229 174.946 174.700 0.029 0.000 1.053 195 T CA -0.326 61.783 62.100 0.015 0.000 0.964 195 T CB -0.113 68.752 68.868 -0.004 0.000 1.005 195 T HN 0.139 nan 8.240 nan 0.000 0.532 196 V N 2.221 122.155 119.914 0.033 0.000 2.432 196 V HA 0.658 4.781 4.120 0.006 0.000 0.275 196 V C 1.237 177.463 176.094 0.220 0.000 1.043 196 V CA -0.914 61.433 62.300 0.078 0.000 0.925 196 V CB 0.881 32.667 31.823 -0.061 0.000 0.985 196 V HN 0.567 nan 8.190 nan 0.000 0.466 197 G N 3.941 112.834 108.800 0.155 0.000 2.544 197 G HA2 0.236 4.200 3.960 0.006 0.000 0.242 197 G HA3 0.236 4.200 3.960 0.006 0.000 0.242 197 G C 0.110 175.094 174.900 0.140 0.000 1.247 197 G CA -0.404 44.772 45.100 0.128 0.000 0.840 197 G HN 0.699 nan 8.290 nan 0.000 0.578 198 R N 0.134 120.664 120.500 0.049 0.000 2.537 198 R HA 0.260 4.603 4.340 0.006 0.000 0.280 198 R C 0.216 176.512 176.300 -0.006 0.000 1.058 198 R CA 0.635 56.714 56.100 -0.035 0.000 1.057 198 R CB 0.189 30.433 30.300 -0.092 0.000 0.973 198 R HN 0.679 nan 8.270 nan 0.000 0.438 199 T N -0.888 113.653 114.554 -0.022 0.000 2.838 199 T HA 0.230 4.584 4.350 0.006 0.000 0.292 199 T C 0.366 175.022 174.700 -0.073 0.000 1.113 199 T CA -0.975 61.110 62.100 -0.024 0.000 1.008 199 T CB 1.578 70.449 68.868 0.005 0.000 1.259 199 T HN 0.457 nan 8.240 nan 0.000 0.520 200 D N -0.081 120.267 120.400 -0.088 0.000 2.120 200 D HA 0.096 4.739 4.640 0.006 0.000 0.202 200 D C 0.655 176.821 176.300 -0.223 0.000 0.972 200 D CA 1.132 55.050 54.000 -0.137 0.000 0.837 200 D CB 0.201 40.921 40.800 -0.133 0.000 0.989 200 D HN 0.410 nan 8.370 nan 0.000 0.469 201 I N 1.098 121.513 120.570 -0.258 0.000 2.530 201 I HA 0.359 4.532 4.170 0.006 0.000 0.297 201 I C -0.032 175.923 176.117 -0.271 0.000 1.011 201 I CA -0.716 60.338 61.300 -0.409 0.000 1.107 201 I CB 2.029 39.641 38.000 -0.646 0.000 1.285 201 I HN -0.201 nan 8.210 nan 0.000 0.436 202 I N 5.169 125.558 120.570 -0.301 0.000 2.420 202 I HA 0.289 4.463 4.170 0.006 0.000 0.282 202 I C -0.805 175.167 176.117 -0.242 0.000 1.019 202 I CA -0.377 60.844 61.300 -0.132 0.000 1.130 202 I CB 0.969 38.987 38.000 0.030 0.000 1.262 202 I HN 0.236 nan 8.210 nan 0.000 0.454 203 F N 6.384 126.272 119.950 -0.103 0.000 2.445 203 F HA 0.339 4.869 4.527 0.005 0.000 0.359 203 F C -0.168 175.526 175.800 -0.176 0.000 1.101 203 F CA -0.087 57.749 58.000 -0.272 0.000 1.177 203 F CB 0.516 39.132 39.000 -0.640 0.000 1.110 203 F HN 0.279 nan 8.300 nan 0.000 0.522 204 F N 4.517 124.405 119.950 -0.103 0.000 2.579 204 F HA 0.466 4.997 4.527 0.005 0.000 0.325 204 F C -1.057 174.655 175.800 -0.147 0.000 1.162 204 F CA -1.184 56.782 58.000 -0.056 0.000 0.946 204 F CB 0.975 40.014 39.000 0.064 0.000 1.211 204 F HN 0.480 nan 8.300 nan 0.000 0.447 205 C N 5.220 124.216 119.300 -0.508 0.000 2.298 205 C HA 0.838 5.302 4.460 0.006 0.000 0.323 205 C C -0.742 174.010 174.990 -0.397 0.000 1.284 205 C CA -0.127 58.691 59.018 -0.334 0.000 1.577 205 C CB -0.073 27.610 27.740 -0.095 0.000 2.249 205 C HN 0.816 nan 8.230 nan 0.000 0.497 206 S N 6.914 122.430 115.700 -0.306 0.000 2.677 206 S HA 0.653 5.126 4.470 0.006 0.000 0.283 206 S C -2.946 171.638 174.600 -0.028 0.000 1.159 206 S CA -0.759 57.397 58.200 -0.073 0.000 1.001 206 S CB 1.606 64.964 63.200 0.263 0.000 1.032 206 S HN 0.698 nan 8.310 nan 0.000 0.487 207 P HA 0.088 nan 4.420 nan 0.000 0.265 207 P C -0.564 176.706 177.300 -0.050 0.000 1.193 207 P CA -0.132 62.955 63.100 -0.020 0.000 0.765 207 P CB 0.297 31.966 31.700 -0.053 0.000 0.823 208 N N 3.260 121.869 118.700 -0.152 0.000 2.530 208 N HA 0.009 4.752 4.740 0.006 0.000 0.273 208 N C -0.554 174.823 175.510 -0.222 0.000 1.173 208 N CA -0.105 52.809 53.050 -0.227 0.000 0.967 208 N CB 0.247 38.523 38.487 -0.353 0.000 1.109 208 N HN 0.244 nan 8.380 nan 0.000 0.453 209 N N 3.674 122.219 118.700 -0.257 0.000 2.444 209 N HA 0.337 5.080 4.740 0.006 0.000 0.262 209 N C -2.133 172.991 175.510 -0.644 0.000 0.974 209 N CA -2.129 50.575 53.050 -0.577 0.000 0.933 209 N CB 1.573 39.840 38.487 -0.367 0.000 1.137 209 N HN 0.411 nan 8.380 nan 0.000 0.498 210 P HA 0.116 nan 4.420 nan 0.000 0.272 210 P C 0.748 177.269 177.300 -1.299 0.000 1.276 210 P CA 0.344 62.494 63.100 -1.583 0.000 0.871 210 P CB 0.267 30.567 31.700 -2.333 0.000 1.313 211 T N -4.361 109.425 114.554 -1.281 0.000 3.055 211 T HA 0.182 4.535 4.350 0.006 0.000 0.265 211 T C 1.721 176.007 174.700 -0.690 0.000 1.111 211 T CA 1.128 62.380 62.100 -1.414 0.000 1.118 211 T CB -1.259 66.742 68.868 -1.445 0.000 0.909 211 T HN 0.180 nan 8.240 nan 0.000 0.501 212 G N 1.390 109.994 108.800 -0.327 0.000 2.189 212 G HA2 -0.117 3.846 3.960 0.006 0.000 0.267 212 G HA3 -0.117 3.846 3.960 0.006 0.000 0.267 212 G C 0.298 175.015 174.900 -0.306 0.000 0.975 212 G CA 0.097 45.006 45.100 -0.318 0.000 0.644 212 G HN 1.282 nan 8.290 nan 0.000 0.537 213 A N -0.075 122.540 122.820 -0.341 0.000 2.401 213 A HA 0.826 5.150 4.320 0.006 0.000 0.259 213 A C 0.612 178.156 177.584 -0.066 0.000 1.103 213 A CA 0.947 52.869 52.037 -0.192 0.000 0.789 213 A CB 0.792 19.693 19.000 -0.165 0.000 1.035 213 A HN 2.053 nan 8.150 nan 0.000 0.491 214 A N 2.109 124.934 122.820 0.009 0.000 2.318 214 A HA 0.708 5.031 4.320 0.006 0.000 0.317 214 A C 0.424 178.087 177.584 0.132 0.000 1.159 214 A CA 0.023 52.104 52.037 0.074 0.000 0.799 214 A CB 0.633 19.664 19.000 0.051 0.000 1.194 214 A HN 2.094 nan 8.150 nan 0.000 0.479 215 A N 2.358 125.319 122.820 0.235 0.000 2.477 215 A HA 0.538 4.862 4.320 0.006 0.000 0.246 215 A C 1.027 178.645 177.584 0.057 0.000 1.078 215 A CA 0.538 52.695 52.037 0.200 0.000 0.770 215 A CB -0.375 18.861 19.000 0.393 0.000 1.011 215 A HN 1.519 nan 8.150 nan 0.000 0.494 216 T N -0.088 114.428 114.554 -0.062 0.000 2.788 216 T HA 0.276 4.629 4.350 0.006 0.000 0.280 216 T C 1.269 175.912 174.700 -0.094 0.000 0.984 216 T CA 0.017 62.078 62.100 -0.066 0.000 0.972 216 T CB 0.637 69.452 68.868 -0.089 0.000 1.039 216 T HN 0.717 nan 8.240 nan 0.000 0.530 217 R N 0.214 120.674 120.500 -0.067 0.000 2.091 217 R HA -0.140 4.203 4.340 0.006 0.000 0.238 217 R C 2.024 178.257 176.300 -0.111 0.000 1.136 217 R CA 1.813 57.870 56.100 -0.073 0.000 0.959 217 R CB -0.358 29.916 30.300 -0.043 0.000 0.856 217 R HN 0.752 nan 8.270 nan 0.000 0.437 218 E N 0.497 120.624 120.200 -0.122 0.000 2.077 218 E HA -0.182 4.171 4.350 0.006 0.000 0.193 218 E C 2.067 178.531 176.600 -0.226 0.000 0.989 218 E CA 1.395 57.713 56.400 -0.136 0.000 0.800 218 E CB -0.118 29.513 29.700 -0.116 0.000 0.746 218 E HN 0.455 nan 8.360 nan 0.000 0.452 219 Q N -0.009 119.567 119.800 -0.375 0.000 2.050 219 Q HA -0.077 4.266 4.340 0.006 0.000 0.202 219 Q C 2.245 177.955 176.000 -0.483 0.000 0.980 219 Q CA 1.081 56.424 55.803 -0.766 0.000 0.840 219 Q CB -0.177 27.767 28.738 -1.324 0.000 0.898 219 Q HN 0.277 nan 8.270 nan 0.000 0.424 220 L N 0.013 121.057 121.223 -0.297 0.000 2.131 220 L HA -0.176 4.167 4.340 0.006 0.000 0.210 220 L C 2.347 179.122 176.870 -0.158 0.000 1.092 220 L CA 1.076 55.790 54.840 -0.211 0.000 0.759 220 L CB -0.636 41.316 42.059 -0.179 0.000 0.903 220 L HN 0.300 nan 8.230 nan 0.000 0.435 221 T N -0.750 113.725 114.554 -0.133 0.000 2.708 221 T HA -0.231 4.123 4.350 0.006 0.000 0.266 221 T C 1.887 176.558 174.700 -0.049 0.000 1.037 221 T CA 1.343 63.394 62.100 -0.082 0.000 1.146 221 T CB -0.189 68.638 68.868 -0.069 0.000 0.865 221 T HN 0.402 nan 8.240 nan 0.000 0.435 222 Q N 0.256 120.025 119.800 -0.052 0.000 2.096 222 Q HA -0.095 4.248 4.340 0.006 0.000 0.204 222 Q C 2.371 178.421 176.000 0.083 0.000 0.982 222 Q CA 1.170 56.988 55.803 0.026 0.000 0.850 222 Q CB -0.425 28.345 28.738 0.054 0.000 0.901 222 Q HN 0.325 nan 8.270 nan 0.000 0.422 223 L N 0.260 121.515 121.223 0.054 0.000 2.012 223 L HA -0.174 4.169 4.340 0.006 0.000 0.210 223 L C 2.180 179.080 176.870 0.051 0.000 1.073 223 L CA 1.438 56.294 54.840 0.027 0.000 0.748 223 L CB -0.449 41.513 42.059 -0.161 0.000 0.891 223 L HN -0.002 nan 8.230 nan 0.000 0.431 224 V N -0.248 119.654 119.914 -0.021 0.000 2.343 224 V HA -0.301 3.822 4.120 0.006 0.000 0.247 224 V C 2.491 178.598 176.094 0.021 0.000 1.051 224 V CA 2.106 64.393 62.300 -0.022 0.000 1.036 224 V CB -0.657 31.130 31.823 -0.059 0.000 0.654 224 V HN 0.520 nan 8.190 nan 0.000 0.451 225 E N -0.710 119.516 120.200 0.043 0.000 2.077 225 E HA -0.235 4.119 4.350 0.006 0.000 0.193 225 E C 2.044 178.697 176.600 0.089 0.000 0.989 225 E CA 1.509 57.940 56.400 0.051 0.000 0.800 225 E CB -0.239 29.496 29.700 0.058 0.000 0.746 225 E HN 0.632 nan 8.360 nan 0.000 0.452 226 F N 1.636 121.571 119.950 -0.025 0.000 2.102 226 F HA -0.207 4.324 4.527 0.006 0.000 0.298 226 F C 2.234 178.013 175.800 -0.036 0.000 1.105 226 F CA 1.594 59.580 58.000 -0.023 0.000 1.239 226 F CB -0.331 38.658 39.000 -0.018 0.000 0.991 226 F HN -0.058 nan 8.300 nan 0.000 0.474 227 A N 0.042 122.872 122.820 0.017 0.000 1.902 227 A HA -0.213 4.110 4.320 0.006 0.000 0.217 227 A C 2.293 179.795 177.584 -0.136 0.000 1.181 227 A CA 1.815 53.786 52.037 -0.110 0.000 0.623 227 A CB -0.856 18.134 19.000 -0.017 0.000 0.818 227 A HN 0.480 nan 8.150 nan 0.000 0.443 228 K N 0.421 120.774 120.400 -0.078 0.000 2.032 228 K HA -0.241 4.082 4.320 0.006 0.000 0.209 228 K C 2.178 178.721 176.600 -0.095 0.000 1.048 228 K CA 2.005 58.251 56.287 -0.069 0.000 0.927 228 K CB -0.218 32.260 32.500 -0.037 0.000 0.712 228 K HN 0.583 nan 8.250 nan 0.000 0.441 229 K N -0.121 120.212 120.400 -0.112 0.000 2.057 229 K HA -0.124 4.199 4.320 0.006 0.000 0.207 229 K C 1.394 177.885 176.600 -0.182 0.000 1.049 229 K CA 1.931 58.143 56.287 -0.125 0.000 0.931 229 K CB -0.136 32.300 32.500 -0.107 0.000 0.714 229 K HN 0.040 nan 8.250 nan 0.000 0.440 230 N N 0.372 118.892 118.700 -0.300 0.000 2.412 230 N HA 0.059 4.802 4.740 0.006 0.000 0.184 230 N C 0.298 175.689 175.510 -0.199 0.000 1.101 230 N CA 1.014 53.876 53.050 -0.313 0.000 0.881 230 N CB 0.593 38.750 38.487 -0.550 0.000 0.969 230 N HN 0.549 nan 8.380 nan 0.000 0.459 231 G N 0.404 109.111 108.800 -0.155 0.000 2.295 231 G HA2 -0.263 3.700 3.960 0.006 0.000 0.287 231 G HA3 -0.263 3.700 3.960 0.006 0.000 0.287 231 G C -0.210 174.624 174.900 -0.110 0.000 1.055 231 G CA 0.523 45.561 45.100 -0.103 0.000 0.922 231 G HN 0.298 nan 8.290 nan 0.000 0.503 232 S N -1.064 114.551 115.700 -0.142 0.000 2.687 232 S HA 0.758 5.231 4.470 0.006 0.000 0.283 232 S C 0.455 174.977 174.600 -0.131 0.000 1.170 232 S CA -0.591 57.524 58.200 -0.142 0.000 1.008 232 S CB 1.658 64.766 63.200 -0.152 0.000 1.026 232 S HN 0.381 nan 8.310 nan 0.000 0.541 233 I N 1.717 122.181 120.570 -0.176 0.000 2.354 233 I HA 0.375 4.549 4.170 0.006 0.000 0.292 233 I C -0.748 175.249 176.117 -0.200 0.000 0.989 233 I CA -0.399 60.794 61.300 -0.178 0.000 1.188 233 I CB 1.025 38.890 38.000 -0.225 0.000 1.342 233 I HN 0.422 nan 8.210 nan 0.000 0.457 234 I N 6.694 127.187 120.570 -0.128 0.000 2.365 234 I HA 0.217 4.391 4.170 0.006 0.000 0.291 234 I C -0.304 175.749 176.117 -0.106 0.000 1.004 234 I CA -0.578 60.657 61.300 -0.109 0.000 1.311 234 I CB 1.439 39.410 38.000 -0.048 0.000 1.401 234 I HN 0.196 nan 8.210 nan 0.000 0.491 235 V N 7.410 127.218 119.914 -0.177 0.000 2.311 235 V HA 0.156 4.279 4.120 0.006 0.000 0.275 235 V C -0.699 175.432 176.094 0.061 0.000 1.022 235 V CA -0.598 61.645 62.300 -0.094 0.000 0.830 235 V CB 0.620 32.287 31.823 -0.260 0.000 1.012 235 V HN 0.440 nan 8.190 nan 0.000 0.452 236 Y N 3.984 124.269 120.300 -0.024 0.000 2.367 236 Y HA 0.446 5.000 4.550 0.005 0.000 0.342 236 Y C 0.173 176.113 175.900 0.067 0.000 0.979 236 Y CA -0.823 57.303 58.100 0.043 0.000 1.161 236 Y CB 1.099 39.535 38.460 -0.040 0.000 1.155 236 Y HN 0.634 nan 8.280 nan 0.000 0.503 237 D N 3.783 124.061 120.400 -0.202 0.000 2.428 237 D HA 0.088 4.731 4.640 0.006 0.000 0.221 237 D C 0.086 176.210 176.300 -0.294 0.000 1.123 237 D CA -0.058 53.860 54.000 -0.137 0.000 0.869 237 D CB 0.820 41.637 40.800 0.029 0.000 1.032 237 D HN 0.591 nan 8.370 nan 0.000 0.506 238 S N 2.198 117.813 115.700 -0.141 0.000 2.622 238 S HA 0.258 4.731 4.470 0.006 0.000 0.236 238 S C 1.751 176.392 174.600 0.067 0.000 0.956 238 S CA 0.004 58.196 58.200 -0.014 0.000 0.971 238 S CB 0.480 63.844 63.200 0.273 0.000 0.782 238 S HN 0.392 nan 8.310 nan 0.000 0.468 239 A N 1.415 124.190 122.820 -0.075 0.000 1.927 239 A HA -0.139 4.185 4.320 0.006 0.000 0.220 239 A C 1.418 178.826 177.584 -0.293 0.000 1.185 239 A CA 1.499 53.405 52.037 -0.219 0.000 0.639 239 A CB -0.997 17.679 19.000 -0.539 0.000 0.820 239 A HN 0.704 nan 8.150 nan 0.000 0.451 240 Y N -0.781 119.524 120.300 0.009 0.000 2.532 240 Y HA 0.443 4.996 4.550 0.005 0.000 0.283 240 Y C 2.215 178.115 175.900 0.000 0.000 1.181 240 Y CA -0.235 57.896 58.100 0.051 0.000 1.256 240 Y CB -0.473 37.974 38.460 -0.022 0.000 1.112 240 Y HN 0.326 nan 8.280 nan 0.000 0.521 241 A N 0.158 122.928 122.820 -0.084 0.000 2.024 241 A HA -0.178 4.145 4.320 0.006 0.000 0.220 241 A C 2.067 179.536 177.584 -0.191 0.000 1.164 241 A CA 1.360 53.331 52.037 -0.111 0.000 0.643 241 A CB -0.358 18.579 19.000 -0.105 0.000 0.806 241 A HN 0.284 nan 8.150 nan 0.000 0.451 242 M N -1.496 117.855 119.600 -0.416 0.000 2.549 242 M HA -0.049 4.435 4.480 0.006 0.000 0.260 242 M C 0.902 177.028 176.300 -0.290 0.000 1.076 242 M CA 0.884 55.960 55.300 -0.373 0.000 1.090 242 M CB -1.235 31.061 32.600 -0.505 0.000 1.418 242 M HN 0.574 nan 8.290 nan 0.000 0.486 243 Y N -0.781 119.465 120.300 -0.090 0.000 2.490 243 Y HA 0.170 4.724 4.550 0.005 0.000 0.281 243 Y C 0.993 176.852 175.900 -0.067 0.000 1.174 243 Y CA -0.552 57.510 58.100 -0.063 0.000 1.295 243 Y CB -0.360 38.055 38.460 -0.075 0.000 1.062 243 Y HN 0.108 nan 8.280 nan 0.000 0.522 244 M N -0.148 119.489 119.600 0.062 0.000 2.284 244 M HA -0.041 4.442 4.480 0.006 0.000 0.351 244 M C 0.945 177.263 176.300 0.031 0.000 1.443 244 M CA 0.775 56.100 55.300 0.041 0.000 1.031 244 M CB 0.569 33.191 32.600 0.036 0.000 1.893 244 M HN 0.035 nan 8.290 nan 0.000 0.456 245 S N 1.614 117.329 115.700 0.025 0.000 2.691 245 S HA 0.160 4.634 4.470 0.006 0.000 0.241 245 S C -0.044 174.570 174.600 0.023 0.000 1.077 245 S CA -0.258 57.956 58.200 0.023 0.000 0.900 245 S CB 0.193 63.402 63.200 0.014 0.000 0.805 245 S HN 0.739 nan 8.310 nan 0.000 0.529 246 D N 2.511 122.923 120.400 0.020 0.000 2.378 246 D HA 0.076 4.720 4.640 0.006 0.000 0.238 246 D C -0.329 175.987 176.300 0.026 0.000 1.180 246 D CA 0.345 54.357 54.000 0.021 0.000 0.895 246 D CB 0.268 41.080 40.800 0.021 0.000 1.192 246 D HN 0.053 nan 8.370 nan 0.000 0.438 247 D N 1.052 121.465 120.400 0.023 0.000 2.558 247 D HA 0.103 4.746 4.640 0.006 0.000 0.221 247 D C -0.885 175.429 176.300 0.023 0.000 1.143 247 D CA -0.157 53.857 54.000 0.023 0.000 1.010 247 D CB -0.830 39.980 40.800 0.018 0.000 1.068 247 D HN 0.221 nan 8.370 nan 0.000 0.511 248 N N 1.855 120.574 118.700 0.032 0.000 2.292 248 N HA 0.455 5.199 4.740 0.006 0.000 0.303 248 N C -2.602 172.939 175.510 0.052 0.000 1.140 248 N CA -1.817 51.256 53.050 0.037 0.000 0.788 248 N CB 1.833 40.350 38.487 0.050 0.000 1.361 248 N HN 0.051 nan 8.380 nan 0.000 0.489 249 P HA 0.068 nan 4.420 nan 0.000 0.265 249 P C -0.125 177.245 177.300 0.117 0.000 1.193 249 P CA 0.135 63.272 63.100 0.062 0.000 0.765 249 P CB 0.816 32.529 31.700 0.022 0.000 0.823 250 R N 0.426 121.001 120.500 0.124 0.000 2.223 250 R HA 0.143 4.486 4.340 0.006 0.000 0.198 250 R C 0.727 177.190 176.300 0.272 0.000 0.984 250 R CA 0.500 56.703 56.100 0.171 0.000 1.018 250 R CB 0.266 30.633 30.300 0.113 0.000 0.945 250 R HN 0.408 nan 8.270 nan 0.000 0.479 251 S N -0.184 115.634 115.700 0.197 0.000 2.526 251 S HA 0.208 4.681 4.470 0.006 0.000 0.293 251 S C 0.551 175.044 174.600 -0.179 0.000 1.092 251 S CA -0.708 57.603 58.200 0.185 0.000 0.980 251 S CB 1.635 65.057 63.200 0.370 0.000 1.048 251 S HN 0.096 nan 8.310 nan 0.000 0.483 252 I N 3.995 124.133 120.570 -0.720 0.000 2.454 252 I HA 0.042 4.216 4.170 0.006 0.000 0.254 252 I C 0.908 176.696 176.117 -0.548 0.000 1.156 252 I CA 1.534 62.253 61.300 -0.968 0.000 1.433 252 I CB -0.363 36.837 38.000 -1.334 0.000 1.082 252 I HN 0.739 nan 8.210 nan 0.000 0.432 253 F N 0.786 120.705 119.950 -0.051 0.000 2.699 253 F HA 0.000 4.531 4.527 0.006 0.000 0.298 253 F C 2.171 177.981 175.800 0.016 0.000 1.154 253 F CA 0.532 58.535 58.000 0.005 0.000 1.457 253 F CB -1.007 38.037 39.000 0.074 0.000 1.106 253 F HN 0.187 nan 8.300 nan 0.000 0.585 254 E N 0.172 120.438 120.200 0.109 0.000 2.409 254 E HA -0.098 4.256 4.350 0.006 0.000 0.198 254 E C 0.297 176.909 176.600 0.018 0.000 1.024 254 E CA 0.418 56.858 56.400 0.067 0.000 0.861 254 E CB 0.075 29.800 29.700 0.043 0.000 0.788 254 E HN 0.184 nan 8.360 nan 0.000 0.521 255 I N 2.562 123.119 120.570 -0.022 0.000 2.297 255 I HA 0.189 4.362 4.170 0.006 0.000 0.291 255 I C -2.319 173.798 176.117 0.001 0.000 1.033 255 I CA -3.423 57.854 61.300 -0.038 0.000 1.253 255 I CB 0.168 38.109 38.000 -0.098 0.000 1.396 255 I HN -0.309 nan 8.210 nan 0.000 0.476 256 P HA 0.176 nan 4.420 nan 0.000 0.264 256 P C 0.982 178.288 177.300 0.011 0.000 1.183 256 P CA 0.709 63.820 63.100 0.018 0.000 0.763 256 P CB 0.666 32.371 31.700 0.009 0.000 0.807 257 G N 2.546 111.360 108.800 0.022 0.000 2.234 257 G HA2 -0.322 3.642 3.960 0.006 0.000 0.235 257 G HA3 -0.322 3.642 3.960 0.006 0.000 0.235 257 G C 1.214 176.129 174.900 0.025 0.000 0.997 257 G CA 0.419 45.527 45.100 0.014 0.000 0.623 257 G HN 0.665 nan 8.290 nan 0.000 0.514 258 A N 1.190 124.035 122.820 0.041 0.000 1.972 258 A HA 0.077 4.401 4.320 0.006 0.000 0.219 258 A C 2.092 179.775 177.584 0.165 0.000 1.169 258 A CA 2.295 54.358 52.037 0.042 0.000 0.635 258 A CB -0.416 18.566 19.000 -0.030 0.000 0.810 258 A HN 1.006 nan 8.150 nan 0.000 0.446 259 E N 0.749 121.070 120.200 0.200 0.000 2.333 259 E HA -0.207 4.146 4.350 0.006 0.000 0.198 259 E C 1.069 177.705 176.600 0.060 0.000 1.007 259 E CA 1.438 57.926 56.400 0.146 0.000 0.845 259 E CB -0.415 29.305 29.700 0.033 0.000 0.766 259 E HN 0.778 nan 8.360 nan 0.000 0.507 260 E N 0.387 120.610 120.200 0.037 0.000 2.442 260 E HA 0.000 4.354 4.350 0.006 0.000 0.195 260 E C 1.607 178.203 176.600 -0.007 0.000 1.030 260 E CA 0.889 57.292 56.400 0.004 0.000 0.869 260 E CB 0.740 30.437 29.700 -0.005 0.000 0.857 260 E HN 0.333 nan 8.360 nan 0.000 0.505 261 V N -4.284 115.631 119.914 0.003 0.000 3.432 261 V HA 0.532 4.655 4.120 0.006 0.000 0.290 261 V C 0.169 176.247 176.094 -0.027 0.000 1.591 261 V CA -0.173 62.111 62.300 -0.027 0.000 1.069 261 V CB 0.596 32.395 31.823 -0.041 0.000 0.892 261 V HN 0.038 nan 8.190 nan 0.000 0.436 262 A N 2.165 124.998 122.820 0.021 0.000 2.413 262 A HA 0.992 5.315 4.320 0.006 0.000 0.307 262 A C -0.568 177.089 177.584 0.122 0.000 1.087 262 A CA -0.557 51.478 52.037 -0.003 0.000 0.750 262 A CB 1.975 20.875 19.000 -0.167 0.000 1.296 262 A HN 0.762 nan 8.150 nan 0.000 0.423 263 M N 0.067 119.709 119.600 0.069 0.000 2.761 263 M HA 0.876 5.360 4.480 0.006 0.000 0.305 263 M C -0.670 175.687 176.300 0.095 0.000 1.235 263 M CA -0.506 54.895 55.300 0.169 0.000 0.850 263 M CB 2.004 34.632 32.600 0.046 0.000 1.744 263 M HN 0.678 nan 8.290 nan 0.000 0.480 264 E N 0.247 120.558 120.200 0.184 0.000 2.314 264 E HA 0.523 4.876 4.350 0.006 0.000 0.272 264 E C -1.853 174.836 176.600 0.148 0.000 0.884 264 E CA -0.539 55.977 56.400 0.193 0.000 0.753 264 E CB 2.651 32.520 29.700 0.282 0.000 1.213 264 E HN 0.818 nan 8.360 nan 0.000 0.432 265 T N 1.634 116.230 114.554 0.069 0.000 2.893 265 T HA 0.854 5.207 4.350 0.006 0.000 0.291 265 T C -1.586 172.956 174.700 -0.264 0.000 1.028 265 T CA -0.128 61.923 62.100 -0.081 0.000 0.995 265 T CB 1.376 70.234 68.868 -0.016 0.000 1.051 265 T HN 0.592 nan 8.240 nan 0.000 0.470 266 A N 2.070 124.486 122.820 -0.674 0.000 2.606 266 A HA 0.789 5.112 4.320 0.006 0.000 0.293 266 A C -0.719 176.252 177.584 -1.022 0.000 1.082 266 A CA -0.704 50.784 52.037 -0.915 0.000 0.685 266 A CB 1.701 19.861 19.000 -1.399 0.000 1.284 266 A HN 0.890 nan 8.150 nan 0.000 0.408 267 S N 0.204 115.462 115.700 -0.738 0.000 2.449 267 S HA 0.543 5.016 4.470 0.006 0.000 0.310 267 S C 0.368 174.730 174.600 -0.397 0.000 1.096 267 S CA -0.459 57.475 58.200 -0.444 0.000 1.095 267 S CB 0.281 63.315 63.200 -0.277 0.000 1.007 267 S HN 0.786 nan 8.310 nan 0.000 0.474 268 F N 4.068 123.862 119.950 -0.261 0.000 2.126 268 F HA -0.074 4.456 4.527 0.006 0.000 0.299 268 F C 2.560 178.317 175.800 -0.073 0.000 1.096 268 F CA 2.145 60.123 58.000 -0.036 0.000 1.255 268 F CB -0.428 38.658 39.000 0.143 0.000 0.997 268 F HN 0.663 nan 8.300 nan 0.000 0.479 269 S N -0.140 115.636 115.700 0.126 0.000 2.368 269 S HA -0.180 4.293 4.470 0.006 0.000 0.225 269 S C 1.965 176.516 174.600 -0.081 0.000 1.030 269 S CA 1.121 59.326 58.200 0.008 0.000 0.999 269 S CB -0.251 62.957 63.200 0.013 0.000 0.844 269 S HN 0.254 nan 8.310 nan 0.000 0.459 270 K N 0.381 120.717 120.400 -0.106 0.000 2.148 270 K HA 0.003 4.327 4.320 0.006 0.000 0.204 270 K C 1.720 178.317 176.600 -0.004 0.000 1.050 270 K CA 1.067 57.279 56.287 -0.124 0.000 0.942 270 K CB -0.471 31.780 32.500 -0.416 0.000 0.724 270 K HN 0.415 nan 8.250 nan 0.000 0.446 271 Y N 0.878 121.010 120.300 -0.279 0.000 2.263 271 Y HA -0.059 4.495 4.550 0.006 0.000 0.292 271 Y C 2.320 178.064 175.900 -0.259 0.000 1.130 271 Y CA 1.040 58.958 58.100 -0.304 0.000 1.179 271 Y CB -0.320 37.843 38.460 -0.495 0.000 0.998 271 Y HN 0.043 nan 8.280 nan 0.000 0.532 272 A N -1.139 121.581 122.820 -0.166 0.000 2.072 272 A HA 0.318 4.641 4.320 0.006 0.000 0.216 272 A C 1.976 179.318 177.584 -0.402 0.000 1.156 272 A CA 0.950 52.751 52.037 -0.394 0.000 0.701 272 A CB -0.945 17.534 19.000 -0.868 0.000 0.816 272 A HN 0.599 nan 8.150 nan 0.000 0.458 273 G N -1.505 107.197 108.800 -0.164 0.000 2.147 273 G HA2 -0.193 3.771 3.960 0.006 0.000 0.244 273 G HA3 -0.193 3.771 3.960 0.006 0.000 0.244 273 G C -0.033 175.033 174.900 0.277 0.000 1.005 273 G CA 0.534 45.754 45.100 0.201 0.000 0.713 273 G HN 1.566 nan 8.290 nan 0.000 0.515 274 F N -1.721 118.351 119.950 0.203 0.000 2.678 274 F HA 0.770 5.300 4.527 0.005 0.000 0.308 274 F C 0.161 176.025 175.800 0.107 0.000 1.118 274 F CA -0.943 57.145 58.000 0.148 0.000 0.959 274 F CB 0.250 39.352 39.000 0.169 0.000 1.305 274 F HN 0.422 nan 8.300 nan 0.000 0.443 275 T N -1.702 113.045 114.554 0.321 0.000 2.793 275 T HA 0.603 4.956 4.350 0.006 0.000 0.299 275 T C 1.068 175.943 174.700 0.292 0.000 1.038 275 T CA 0.208 62.434 62.100 0.210 0.000 0.948 275 T CB 0.675 69.608 68.868 0.108 0.000 1.231 275 T HN 2.368 nan 8.240 nan 0.000 0.538 276 G N -0.890 108.016 108.800 0.176 0.000 2.358 276 G HA2 -0.237 3.727 3.960 0.006 0.000 0.224 276 G HA3 -0.237 3.727 3.960 0.006 0.000 0.224 276 G C 0.173 175.151 174.900 0.130 0.000 1.073 276 G CA -0.009 45.179 45.100 0.146 0.000 0.635 276 G HN 1.151 nan 8.290 nan 0.000 0.509 277 V N 2.415 122.435 119.914 0.176 0.000 2.322 277 V HA 0.471 4.594 4.120 0.006 0.000 0.258 277 V C 0.857 176.997 176.094 0.076 0.000 1.074 277 V CA -0.224 62.121 62.300 0.074 0.000 0.909 277 V CB 0.982 32.791 31.823 -0.024 0.000 1.090 277 V HN 0.370 nan 8.190 nan 0.000 0.486 278 R N 5.330 125.868 120.500 0.064 0.000 2.391 278 R HA 0.549 4.892 4.340 0.006 0.000 0.310 278 R C -1.213 175.148 176.300 0.102 0.000 1.174 278 R CA -0.232 55.915 56.100 0.079 0.000 1.118 278 R CB 0.305 30.642 30.300 0.062 0.000 1.134 278 R HN 0.460 nan 8.270 nan 0.000 0.524 279 L N 1.934 123.238 121.223 0.134 0.000 2.735 279 L HA 0.507 4.850 4.340 0.006 0.000 0.258 279 L C -1.250 175.765 176.870 0.242 0.000 0.920 279 L CA -0.208 54.745 54.840 0.187 0.000 0.958 279 L CB 1.854 43.988 42.059 0.126 0.000 1.499 279 L HN 0.682 nan 8.230 nan 0.000 0.441 280 G N 2.255 111.194 108.800 0.231 0.000 2.798 280 G HA2 0.800 4.764 3.960 0.006 0.000 0.286 280 G HA3 0.800 4.764 3.960 0.006 0.000 0.286 280 G C -2.148 172.933 174.900 0.301 0.000 1.389 280 G CA -0.355 44.815 45.100 0.117 0.000 0.894 280 G HN 0.761 nan 8.290 nan 0.000 0.488 281 W N -1.390 119.957 121.300 0.079 0.000 3.075 281 W HA 0.792 5.455 4.660 0.005 0.000 0.334 281 W C -1.173 175.403 176.519 0.094 0.000 1.243 281 W CA -1.298 56.114 57.345 0.111 0.000 1.170 281 W CB 1.124 30.657 29.460 0.121 0.000 1.452 281 W HN 0.585 nan 8.180 nan 0.000 0.572 282 T N 1.893 116.673 114.554 0.377 0.000 2.921 282 T HA 0.523 4.876 4.350 0.006 0.000 0.297 282 T C -1.442 173.439 174.700 0.301 0.000 1.013 282 T CA -0.600 61.609 62.100 0.181 0.000 0.990 282 T CB 1.677 70.466 68.868 -0.132 0.000 1.023 282 T HN 0.425 nan 8.240 nan 0.000 0.447 283 V N 4.772 124.824 119.914 0.230 0.000 2.370 283 V HA 0.551 4.675 4.120 0.006 0.000 0.283 283 V C -0.359 175.807 176.094 0.121 0.000 1.023 283 V CA -0.689 61.694 62.300 0.139 0.000 0.857 283 V CB 1.074 32.877 31.823 -0.034 0.000 0.985 283 V HN 0.774 nan 8.190 nan 0.000 0.443 284 I N 7.614 128.249 120.570 0.108 0.000 2.439 284 I HA 0.418 4.591 4.170 0.006 0.000 0.285 284 I C -2.399 173.711 176.117 -0.011 0.000 1.021 284 I CA -1.922 59.404 61.300 0.044 0.000 1.091 284 I CB 2.618 40.593 38.000 -0.042 0.000 1.242 284 I HN 0.430 nan 8.210 nan 0.000 0.439 285 P HA 0.237 nan 4.420 nan 0.000 0.276 285 P C -0.025 177.223 177.300 -0.088 0.000 1.244 285 P CA -0.528 62.470 63.100 -0.171 0.000 0.801 285 P CB 1.219 32.783 31.700 -0.227 0.000 1.006 286 K N 0.545 120.889 120.400 -0.094 0.000 2.209 286 K HA -0.111 4.212 4.320 0.006 0.000 0.204 286 K C 1.475 178.035 176.600 -0.067 0.000 1.048 286 K CA 1.430 57.674 56.287 -0.072 0.000 0.940 286 K CB -0.146 32.310 32.500 -0.073 0.000 0.729 286 K HN 0.412 nan 8.250 nan 0.000 0.451 287 K N 0.583 120.946 120.400 -0.062 0.000 2.444 287 K HA 0.045 4.368 4.320 0.006 0.000 0.193 287 K C -0.260 176.315 176.600 -0.042 0.000 1.024 287 K CA -0.154 56.105 56.287 -0.046 0.000 1.077 287 K CB 0.238 32.717 32.500 -0.035 0.000 0.833 287 K HN -0.036 nan 8.250 nan 0.000 0.517 288 L N 2.044 123.235 121.223 -0.053 0.000 2.261 288 L HA 0.302 4.645 4.340 0.006 0.000 0.289 288 L C -1.069 175.737 176.870 -0.107 0.000 1.059 288 L CA -0.014 54.786 54.840 -0.067 0.000 0.816 288 L CB 0.283 42.304 42.059 -0.063 0.000 1.191 288 L HN -0.052 nan 8.230 nan 0.000 0.431 289 L N 4.909 126.079 121.223 -0.089 0.000 2.370 289 L HA 0.464 4.807 4.340 0.006 0.000 0.266 289 L C -0.694 176.162 176.870 -0.022 0.000 1.002 289 L CA -0.987 53.821 54.840 -0.054 0.000 0.818 289 L CB 1.629 43.692 42.059 0.006 0.000 1.325 289 L HN 0.359 nan 8.230 nan 0.000 0.418 290 Y N 0.189 120.554 120.300 0.108 0.000 2.258 290 Y HA -0.071 4.483 4.550 0.006 0.000 0.345 290 Y C 1.845 177.788 175.900 0.070 0.000 1.303 290 Y CA 0.469 58.631 58.100 0.102 0.000 1.537 290 Y CB 0.702 39.256 38.460 0.157 0.000 1.383 290 Y HN 0.721 nan 8.280 nan 0.000 0.606 291 S N -0.703 115.145 115.700 0.247 0.000 2.469 291 S HA -0.177 4.296 4.470 0.006 0.000 0.238 291 S C 0.837 175.503 174.600 0.110 0.000 0.998 291 S CA 1.336 59.612 58.200 0.126 0.000 0.957 291 S CB -0.501 62.745 63.200 0.078 0.000 0.764 291 S HN 0.773 nan 8.310 nan 0.000 0.514 292 D N -0.273 120.215 120.400 0.147 0.000 2.340 292 D HA 0.303 4.946 4.640 0.006 0.000 0.217 292 D C 1.365 177.759 176.300 0.156 0.000 1.081 292 D CA 0.437 54.511 54.000 0.123 0.000 0.842 292 D CB -0.430 40.429 40.800 0.099 0.000 0.934 292 D HN 0.538 nan 8.370 nan 0.000 0.511 293 G N -0.051 108.851 108.800 0.169 0.000 2.195 293 G HA2 -0.284 3.679 3.960 0.006 0.000 0.246 293 G HA3 -0.284 3.679 3.960 0.006 0.000 0.246 293 G C -0.059 174.943 174.900 0.171 0.000 0.984 293 G CA -0.047 45.133 45.100 0.134 0.000 0.633 293 G HN 0.393 nan 8.290 nan 0.000 0.525 294 F N 3.611 123.644 119.950 0.139 0.000 2.495 294 F HA 0.547 5.078 4.527 0.006 0.000 0.365 294 F C -1.737 174.161 175.800 0.163 0.000 1.090 294 F CA -2.058 56.039 58.000 0.162 0.000 1.235 294 F CB 1.072 40.197 39.000 0.208 0.000 1.119 294 F HN -0.059 nan 8.300 nan 0.000 0.562 295 P HA 0.051 nan 4.420 nan 0.000 0.276 295 P C 0.683 177.927 177.300 -0.093 0.000 1.243 295 P CA -0.041 62.924 63.100 -0.225 0.000 0.768 295 P CB 1.162 32.696 31.700 -0.277 0.000 0.856 296 V N 3.648 123.469 119.914 -0.155 0.000 2.332 296 V HA -0.308 3.815 4.120 0.006 0.000 0.248 296 V C 2.447 178.529 176.094 -0.020 0.000 1.055 296 V CA 2.711 64.892 62.300 -0.199 0.000 1.038 296 V CB -1.610 29.972 31.823 -0.402 0.000 0.651 296 V HN 0.628 nan 8.190 nan 0.000 0.450 297 A N -0.582 122.213 122.820 -0.040 0.000 1.986 297 A HA -0.280 4.044 4.320 0.006 0.000 0.220 297 A C 2.330 179.967 177.584 0.089 0.000 1.171 297 A CA 2.085 54.132 52.037 0.016 0.000 0.640 297 A CB -0.469 18.629 19.000 0.164 0.000 0.811 297 A HN 0.542 nan 8.150 nan 0.000 0.451 298 K N -0.778 119.669 120.400 0.079 0.000 2.097 298 K HA -0.142 4.181 4.320 0.006 0.000 0.205 298 K C 1.379 178.135 176.600 0.260 0.000 1.050 298 K CA 1.396 57.763 56.287 0.133 0.000 0.938 298 K CB -0.189 32.278 32.500 -0.054 0.000 0.718 298 K HN 0.391 nan 8.250 nan 0.000 0.442 299 D N 0.141 120.763 120.400 0.371 0.000 2.144 299 D HA -0.126 4.517 4.640 0.006 0.000 0.200 299 D C 1.575 177.951 176.300 0.126 0.000 0.978 299 D CA 0.716 54.891 54.000 0.291 0.000 0.833 299 D CB -0.135 40.895 40.800 0.385 0.000 0.961 299 D HN 0.039 nan 8.370 nan 0.000 0.470 300 F N 1.618 121.488 119.950 -0.134 0.000 2.134 300 F HA -0.170 4.361 4.527 0.006 0.000 0.299 300 F C 2.037 177.648 175.800 -0.315 0.000 1.097 300 F CA 1.194 58.997 58.000 -0.328 0.000 1.264 300 F CB -0.354 38.276 39.000 -0.616 0.000 1.001 300 F HN -0.127 nan 8.300 nan 0.000 0.479 301 N N 0.137 118.746 118.700 -0.151 0.000 2.149 301 N HA -0.234 4.510 4.740 0.006 0.000 0.188 301 N C 1.953 177.439 175.510 -0.040 0.000 1.019 301 N CA 1.202 54.257 53.050 0.007 0.000 0.857 301 N CB -0.196 38.457 38.487 0.276 0.000 0.997 301 N HN 0.077 nan 8.380 nan 0.000 0.426 302 R N 0.427 120.917 120.500 -0.016 0.000 2.090 302 R HA 0.155 4.499 4.340 0.006 0.000 0.228 302 R C 1.893 178.151 176.300 -0.071 0.000 1.110 302 R CA 0.906 57.003 56.100 -0.006 0.000 0.973 302 R CB -0.622 29.706 30.300 0.048 0.000 0.869 302 R HN 0.284 nan 8.270 nan 0.000 0.440 303 I N 1.503 121.985 120.570 -0.146 0.000 2.315 303 I HA -0.234 3.939 4.170 0.006 0.000 0.248 303 I C 2.152 178.125 176.117 -0.239 0.000 1.117 303 I CA 1.383 62.566 61.300 -0.195 0.000 1.404 303 I CB -0.689 37.153 38.000 -0.264 0.000 1.071 303 I HN 0.298 nan 8.210 nan 0.000 0.419 304 I N -1.342 119.015 120.570 -0.355 0.000 2.454 304 I HA -0.225 3.948 4.170 0.006 0.000 0.254 304 I C 2.249 178.320 176.117 -0.078 0.000 1.156 304 I CA 1.279 62.408 61.300 -0.286 0.000 1.433 304 I CB -0.920 36.850 38.000 -0.383 0.000 1.082 304 I HN 0.049 nan 8.210 nan 0.000 0.432 305 C N 1.358 120.621 119.300 -0.061 0.000 2.546 305 C HA 0.122 4.585 4.460 0.006 0.000 0.275 305 C C 2.192 177.171 174.990 -0.018 0.000 1.393 305 C CA 1.003 60.009 59.018 -0.020 0.000 1.703 305 C CB -1.732 26.002 27.740 -0.009 0.000 1.710 305 C HN 0.639 nan 8.230 nan 0.000 0.581 306 T N -2.134 112.408 114.554 -0.021 0.000 3.028 306 T HA 0.022 4.375 4.350 0.006 0.000 0.250 306 T C 1.277 175.979 174.700 0.003 0.000 0.979 306 T CA 0.389 62.480 62.100 -0.015 0.000 1.004 306 T CB -0.025 68.829 68.868 -0.022 0.000 1.120 306 T HN 0.487 nan 8.240 nan 0.000 0.482 307 C N 1.411 120.729 119.300 0.029 0.000 2.697 307 C HA 0.590 5.053 4.460 0.006 0.000 0.267 307 C C 0.120 175.213 174.990 0.172 0.000 1.278 307 C CA -0.716 58.351 59.018 0.082 0.000 1.708 307 C CB -1.557 26.238 27.740 0.092 0.000 1.860 307 C HN 0.395 nan 8.230 nan 0.000 0.589 308 F N 0.290 120.186 119.950 -0.089 0.000 2.741 308 F HA 0.371 4.901 4.527 0.006 0.000 0.313 308 F C 0.261 175.978 175.800 -0.138 0.000 1.153 308 F CA -0.600 57.347 58.000 -0.089 0.000 0.931 308 F CB 1.182 40.133 39.000 -0.081 0.000 1.335 308 F HN -0.186 nan 8.300 nan 0.000 0.460 309 N N 0.102 118.763 118.700 -0.064 0.000 2.372 309 N HA 0.414 5.158 4.740 0.006 0.000 0.242 309 N C -0.090 175.429 175.510 0.015 0.000 1.124 309 N CA 0.574 53.493 53.050 -0.218 0.000 0.824 309 N CB 1.971 40.073 38.487 -0.643 0.000 1.468 309 N HN 0.742 nan 8.380 nan 0.000 0.470 310 G N 0.277 109.200 108.800 0.206 0.000 2.358 310 G HA2 0.474 4.438 3.960 0.006 0.000 0.301 310 G HA3 0.474 4.438 3.960 0.006 0.000 0.301 310 G C -1.475 173.635 174.900 0.350 0.000 1.539 310 G CA -0.333 44.968 45.100 0.336 0.000 0.893 310 G HN 0.278 nan 8.290 nan 0.000 0.636 311 A N 0.483 123.550 122.820 0.411 0.000 2.520 311 A HA 0.592 4.915 4.320 0.006 0.000 0.235 311 A C 1.301 178.972 177.584 0.146 0.000 1.065 311 A CA 0.945 53.155 52.037 0.289 0.000 0.764 311 A CB 0.157 19.297 19.000 0.233 0.000 1.002 311 A HN 2.358 nan 8.150 nan 0.000 0.502 312 S N 1.382 117.140 115.700 0.096 0.000 2.549 312 S HA 0.082 4.556 4.470 0.006 0.000 0.283 312 S C 0.971 175.595 174.600 0.040 0.000 1.320 312 S CA -0.031 58.202 58.200 0.054 0.000 1.058 312 S CB 0.208 63.428 63.200 0.033 0.000 0.882 312 S HN 0.797 nan 8.310 nan 0.000 0.498 313 N N 4.626 123.340 118.700 0.023 0.000 2.381 313 N HA -0.072 4.671 4.740 0.006 0.000 0.182 313 N C 1.239 176.746 175.510 -0.005 0.000 1.025 313 N CA 1.218 54.270 53.050 0.004 0.000 0.888 313 N CB -0.681 37.792 38.487 -0.023 0.000 0.965 313 N HN 0.680 nan 8.380 nan 0.000 0.438 314 I N 0.141 120.710 120.570 -0.003 0.000 2.286 314 I HA -0.151 4.023 4.170 0.006 0.000 0.245 314 I C 2.043 178.154 176.117 -0.010 0.000 1.104 314 I CA 0.780 62.075 61.300 -0.009 0.000 1.397 314 I CB -0.209 37.784 38.000 -0.012 0.000 1.072 314 I HN 0.065 nan 8.210 nan 0.000 0.417 315 S N 0.034 115.732 115.700 -0.003 0.000 2.370 315 S HA -0.236 4.237 4.470 0.006 0.000 0.226 315 S C 1.975 176.542 174.600 -0.054 0.000 1.033 315 S CA 1.290 59.481 58.200 -0.016 0.000 1.011 315 S CB -0.244 62.962 63.200 0.010 0.000 0.852 315 S HN 0.439 nan 8.310 nan 0.000 0.457 316 Q N 0.414 120.198 119.800 -0.026 0.000 2.084 316 Q HA -0.095 4.248 4.340 0.006 0.000 0.202 316 Q C 2.539 178.514 176.000 -0.042 0.000 0.978 316 Q CA 1.413 57.196 55.803 -0.032 0.000 0.844 316 Q CB -0.367 28.373 28.738 0.003 0.000 0.898 316 Q HN 0.605 nan 8.270 nan 0.000 0.426 317 A N 0.846 123.651 122.820 -0.026 0.000 1.933 317 A HA -0.127 4.197 4.320 0.006 0.000 0.218 317 A C 2.257 179.829 177.584 -0.019 0.000 1.175 317 A CA 1.746 53.773 52.037 -0.016 0.000 0.628 317 A CB -1.028 17.966 19.000 -0.009 0.000 0.814 317 A HN 0.488 nan 8.150 nan 0.000 0.444 318 G N -0.726 108.054 108.800 -0.033 0.000 2.402 318 G HA2 0.071 4.034 3.960 0.006 0.000 0.216 318 G HA3 0.071 4.034 3.960 0.006 0.000 0.216 318 G C 1.744 176.605 174.900 -0.066 0.000 1.162 318 G CA 1.296 46.385 45.100 -0.019 0.000 0.777 318 G HN 0.768 nan 8.290 nan 0.000 0.539 319 A N 0.515 123.195 122.820 -0.233 0.000 1.902 319 A HA 0.064 4.387 4.320 0.006 0.000 0.217 319 A C 2.342 179.880 177.584 -0.076 0.000 1.181 319 A CA 1.340 53.080 52.037 -0.496 0.000 0.623 319 A CB -0.449 18.132 19.000 -0.699 0.000 0.818 319 A HN 0.289 nan 8.150 nan 0.000 0.443 320 L N -0.327 120.880 121.223 -0.027 0.000 2.042 320 L HA -0.141 4.202 4.340 0.006 0.000 0.210 320 L C 2.948 179.854 176.870 0.061 0.000 1.076 320 L CA 1.950 56.809 54.840 0.030 0.000 0.749 320 L CB -1.404 40.661 42.059 0.010 0.000 0.893 320 L HN 0.430 nan 8.230 nan 0.000 0.432 321 A N -1.823 121.031 122.820 0.055 0.000 1.972 321 A HA -0.243 4.080 4.320 0.006 0.000 0.219 321 A C 2.507 180.175 177.584 0.140 0.000 1.169 321 A CA 1.737 53.822 52.037 0.079 0.000 0.635 321 A CB -1.179 17.858 19.000 0.063 0.000 0.810 321 A HN 0.545 nan 8.150 nan 0.000 0.446 322 C N -0.823 118.606 119.300 0.214 0.000 2.425 322 C HA 0.025 4.489 4.460 0.006 0.000 0.277 322 C C 1.554 176.716 174.990 0.287 0.000 1.280 322 C CA 0.372 59.603 59.018 0.354 0.000 1.744 322 C CB -1.221 26.900 27.740 0.634 0.000 1.989 322 C HN 0.530 nan 8.230 nan 0.000 0.491 323 L N 1.989 123.348 121.223 0.225 0.000 2.796 323 L HA 0.210 4.553 4.340 0.006 0.000 0.235 323 L C 0.507 177.402 176.870 0.043 0.000 1.344 323 L CA 0.155 55.062 54.840 0.112 0.000 1.245 323 L CB -1.146 40.959 42.059 0.077 0.000 1.556 323 L HN 0.502 nan 8.230 nan 0.000 0.423 324 T N -5.067 109.524 114.554 0.061 0.000 2.864 324 T HA 0.424 4.778 4.350 0.006 0.000 0.299 324 T C -2.371 172.352 174.700 0.037 0.000 1.166 324 T CA -1.667 60.454 62.100 0.035 0.000 1.007 324 T CB 2.270 71.164 68.868 0.043 0.000 1.219 324 T HN -0.248 nan 8.240 nan 0.000 0.506 325 P HA -0.104 nan 4.420 nan 0.000 0.215 325 P C 1.387 178.710 177.300 0.039 0.000 1.157 325 P CA 1.235 64.347 63.100 0.019 0.000 0.874 325 P CB 0.169 31.873 31.700 0.007 0.000 0.790 326 E N -0.712 119.514 120.200 0.044 0.000 2.106 326 E HA -0.123 4.231 4.350 0.006 0.000 0.192 326 E C 2.160 178.812 176.600 0.087 0.000 0.984 326 E CA 1.353 57.785 56.400 0.054 0.000 0.806 326 E CB -0.868 28.858 29.700 0.042 0.000 0.750 326 E HN 0.141 nan 8.360 nan 0.000 0.458 327 G N 1.096 109.962 108.800 0.109 0.000 2.404 327 G HA2 -0.220 3.744 3.960 0.006 0.000 0.215 327 G HA3 -0.220 3.744 3.960 0.006 0.000 0.215 327 G C 1.566 176.590 174.900 0.207 0.000 1.174 327 G CA 0.587 45.793 45.100 0.176 0.000 0.780 327 G HN 0.196 nan 8.290 nan 0.000 0.537 328 L N 0.236 121.554 121.223 0.158 0.000 2.079 328 L HA -0.081 4.263 4.340 0.006 0.000 0.210 328 L C 2.754 179.717 176.870 0.155 0.000 1.081 328 L CA 1.580 56.513 54.840 0.154 0.000 0.752 328 L CB -0.349 41.761 42.059 0.085 0.000 0.896 328 L HN 0.378 nan 8.230 nan 0.000 0.433 329 E N 0.466 120.736 120.200 0.116 0.000 2.047 329 E HA -0.236 4.117 4.350 0.006 0.000 0.191 329 E C 2.245 178.943 176.600 0.163 0.000 0.987 329 E CA 1.170 57.637 56.400 0.112 0.000 0.799 329 E CB 0.006 29.747 29.700 0.068 0.000 0.752 329 E HN 0.442 nan 8.360 nan 0.000 0.449 330 A N 0.880 123.796 122.820 0.159 0.000 1.902 330 A HA -0.191 4.132 4.320 0.006 0.000 0.217 330 A C 2.204 179.942 177.584 0.256 0.000 1.181 330 A CA 1.699 53.839 52.037 0.172 0.000 0.623 330 A CB -0.525 18.561 19.000 0.143 0.000 0.818 330 A HN 0.314 nan 8.150 nan 0.000 0.443 331 M N -1.735 118.053 119.600 0.313 0.000 2.086 331 M HA -0.169 4.314 4.480 0.006 0.000 0.261 331 M C 2.301 178.721 176.300 0.199 0.000 1.067 331 M CA 1.826 57.310 55.300 0.307 0.000 1.116 331 M CB -0.562 32.197 32.600 0.264 0.000 1.348 331 M HN 0.634 nan 8.290 nan 0.000 0.407 332 H N 0.586 119.716 119.070 0.100 0.000 2.387 332 H HA -0.179 4.380 4.556 0.005 0.000 0.299 332 H C 2.060 177.428 175.328 0.066 0.000 1.099 332 H CA 1.913 57.993 56.048 0.054 0.000 1.315 332 H CB 0.039 29.830 29.762 0.047 0.000 1.380 332 H HN 0.335 nan 8.280 nan 0.000 0.513 333 K N 0.261 120.755 120.400 0.156 0.000 2.025 333 K HA -0.080 4.243 4.320 0.006 0.000 0.207 333 K C 2.262 178.909 176.600 0.078 0.000 1.049 333 K CA 1.288 57.640 56.287 0.108 0.000 0.933 333 K CB 0.029 32.599 32.500 0.116 0.000 0.714 333 K HN 0.061 nan 8.250 nan 0.000 0.438 334 V N 1.651 121.636 119.914 0.117 0.000 2.295 334 V HA -0.268 3.855 4.120 0.006 0.000 0.246 334 V C 2.317 178.505 176.094 0.157 0.000 1.049 334 V CA 1.858 64.243 62.300 0.141 0.000 1.024 334 V CB -0.349 31.664 31.823 0.316 0.000 0.648 334 V HN 0.321 nan 8.190 nan 0.000 0.447 335 I N 0.746 121.378 120.570 0.104 0.000 2.163 335 I HA -0.218 3.955 4.170 0.006 0.000 0.243 335 I C 2.597 178.728 176.117 0.022 0.000 1.085 335 I CA 1.852 63.152 61.300 0.000 0.000 1.347 335 I CB -0.909 36.876 38.000 -0.359 0.000 1.044 335 I HN 0.405 nan 8.210 nan 0.000 0.408 336 G N 0.368 109.116 108.800 -0.086 0.000 2.442 336 G HA2 -0.335 3.628 3.960 0.006 0.000 0.219 336 G HA3 -0.335 3.628 3.960 0.006 0.000 0.219 336 G C 1.616 176.540 174.900 0.040 0.000 1.141 336 G CA 0.791 45.855 45.100 -0.060 0.000 0.763 336 G HN 0.398 nan 8.290 nan 0.000 0.554 337 F N 0.471 120.365 119.950 -0.093 0.000 2.102 337 F HA -0.037 4.493 4.527 0.004 0.000 0.298 337 F C 2.406 178.154 175.800 -0.086 0.000 1.105 337 F CA 1.115 59.034 58.000 -0.134 0.000 1.239 337 F CB -0.173 38.675 39.000 -0.253 0.000 0.991 337 F HN 0.158 nan 8.300 nan 0.000 0.474 338 Y N 0.911 121.280 120.300 0.115 0.000 2.293 338 Y HA -0.084 4.470 4.550 0.007 0.000 0.291 338 Y C 2.324 178.184 175.900 -0.066 0.000 1.137 338 Y CA 1.237 59.346 58.100 0.015 0.000 1.202 338 Y CB -0.887 37.769 38.460 0.326 0.000 0.990 338 Y HN 0.070 nan 8.280 nan 0.000 0.537 339 K N -0.291 120.195 120.400 0.144 0.000 2.148 339 K HA -0.191 4.132 4.320 0.006 0.000 0.204 339 K C 1.958 178.538 176.600 -0.034 0.000 1.050 339 K CA 1.399 57.717 56.287 0.052 0.000 0.942 339 K CB -0.019 32.517 32.500 0.060 0.000 0.724 339 K HN 0.105 nan 8.250 nan 0.000 0.446 340 E N 1.475 121.627 120.200 -0.081 0.000 2.107 340 E HA -0.138 4.215 4.350 0.006 0.000 0.191 340 E C 1.475 177.995 176.600 -0.134 0.000 0.982 340 E CA 1.282 57.623 56.400 -0.098 0.000 0.809 340 E CB -0.107 29.536 29.700 -0.095 0.000 0.756 340 E HN 0.146 nan 8.360 nan 0.000 0.459 341 N N -0.221 118.340 118.700 -0.232 0.000 2.061 341 N HA -0.142 4.601 4.740 0.006 0.000 0.193 341 N C 1.708 177.175 175.510 -0.072 0.000 1.030 341 N CA 2.098 55.048 53.050 -0.167 0.000 0.856 341 N CB -0.932 37.450 38.487 -0.175 0.000 1.023 341 N HN 0.234 nan 8.380 nan 0.000 0.424 342 T N 1.527 116.035 114.554 -0.077 0.000 2.720 342 T HA -0.083 4.271 4.350 0.006 0.000 0.268 342 T C 1.526 176.206 174.700 -0.033 0.000 1.037 342 T CA 1.083 63.139 62.100 -0.072 0.000 1.144 342 T CB -0.273 68.515 68.868 -0.134 0.000 0.864 342 T HN 0.265 nan 8.240 nan 0.000 0.444 343 N N 1.162 119.842 118.700 -0.034 0.000 2.120 343 N HA 0.011 4.754 4.740 0.006 0.000 0.188 343 N C 1.878 177.391 175.510 0.005 0.000 1.024 343 N CA 0.901 53.942 53.050 -0.014 0.000 0.852 343 N CB -0.461 38.016 38.487 -0.017 0.000 1.003 343 N HN 0.398 nan 8.380 nan 0.000 0.424 344 I N 0.987 121.557 120.570 0.000 0.000 2.163 344 I HA -0.236 3.937 4.170 0.006 0.000 0.243 344 I C 1.991 178.138 176.117 0.051 0.000 1.085 344 I CA 0.974 62.283 61.300 0.016 0.000 1.347 344 I CB -0.192 37.812 38.000 0.005 0.000 1.044 344 I HN 0.039 nan 8.210 nan 0.000 0.408 345 I N 0.359 120.979 120.570 0.083 0.000 2.252 345 I HA -0.276 3.897 4.170 0.006 0.000 0.245 345 I C 2.418 178.658 176.117 0.206 0.000 1.102 345 I CA 1.499 62.906 61.300 0.178 0.000 1.385 345 I CB -0.293 37.836 38.000 0.216 0.000 1.064 345 I HN 0.129 nan 8.210 nan 0.000 0.414 346 I N 0.827 121.467 120.570 0.117 0.000 2.127 346 I HA -0.326 3.847 4.170 0.006 0.000 0.241 346 I C 2.081 178.253 176.117 0.091 0.000 1.075 346 I CA 1.544 62.901 61.300 0.096 0.000 1.334 346 I CB -0.525 37.491 38.000 0.027 0.000 1.040 346 I HN 0.223 nan 8.210 nan 0.000 0.405 347 D N 0.271 120.704 120.400 0.054 0.000 2.144 347 D HA -0.137 4.507 4.640 0.006 0.000 0.199 347 D C 2.233 178.550 176.300 0.027 0.000 0.984 347 D CA 1.492 55.512 54.000 0.034 0.000 0.834 347 D CB -0.459 40.352 40.800 0.019 0.000 0.955 347 D HN 0.301 nan 8.370 nan 0.000 0.465 348 T N 0.404 114.967 114.554 0.014 0.000 2.643 348 T HA -0.142 4.211 4.350 0.006 0.000 0.264 348 T C 1.805 176.425 174.700 -0.133 0.000 1.045 348 T CA 0.922 62.976 62.100 -0.076 0.000 1.155 348 T CB -0.515 68.279 68.868 -0.122 0.000 0.863 348 T HN 0.082 nan 8.240 nan 0.000 0.420 349 F N 1.544 121.499 119.950 0.007 0.000 2.234 349 F HA -0.059 4.471 4.527 0.006 0.000 0.299 349 F C 2.832 178.656 175.800 0.040 0.000 1.087 349 F CA 0.873 58.853 58.000 -0.033 0.000 1.340 349 F CB -1.117 37.771 39.000 -0.187 0.000 1.031 349 F HN 0.114 nan 8.300 nan 0.000 0.500 350 T N -0.820 113.827 114.554 0.155 0.000 2.708 350 T HA -0.195 4.159 4.350 0.006 0.000 0.266 350 T C 2.296 177.025 174.700 0.048 0.000 1.037 350 T CA 1.726 63.867 62.100 0.069 0.000 1.146 350 T CB -0.604 68.281 68.868 0.027 0.000 0.865 350 T HN 0.390 nan 8.240 nan 0.000 0.435 351 S N 1.588 117.315 115.700 0.046 0.000 2.423 351 S HA 0.040 4.513 4.470 0.006 0.000 0.231 351 S C 1.897 176.532 174.600 0.059 0.000 1.014 351 S CA 0.677 58.898 58.200 0.036 0.000 0.965 351 S CB -0.739 62.475 63.200 0.024 0.000 0.785 351 S HN 0.454 nan 8.310 nan 0.000 0.495 352 L N 0.996 122.281 121.223 0.105 0.000 2.610 352 L HA 0.265 4.608 4.340 0.006 0.000 0.232 352 L C 1.886 178.834 176.870 0.129 0.000 1.149 352 L CA 0.459 55.407 54.840 0.179 0.000 0.872 352 L CB -0.581 41.653 42.059 0.292 0.000 0.992 352 L HN 0.648 nan 8.230 nan 0.000 0.447 353 G N -1.609 107.186 108.800 -0.009 0.000 2.157 353 G HA2 -0.293 3.670 3.960 0.006 0.000 0.239 353 G HA3 -0.293 3.670 3.960 0.006 0.000 0.239 353 G C -0.061 174.479 174.900 -0.599 0.000 0.982 353 G CA -0.522 44.391 45.100 -0.311 0.000 0.650 353 G HN 0.220 nan 8.290 nan 0.000 0.527 354 Y N 1.255 121.422 120.300 -0.221 0.000 2.301 354 Y HA 0.477 5.030 4.550 0.005 0.000 0.325 354 Y C 0.630 176.377 175.900 -0.256 0.000 1.203 354 Y CA -0.670 57.256 58.100 -0.290 0.000 1.255 354 Y CB 0.746 39.017 38.460 -0.315 0.000 1.232 354 Y HN 0.018 nan 8.280 nan 0.000 0.501 355 D N 2.098 122.428 120.400 -0.117 0.000 2.339 355 D HA 0.227 4.870 4.640 0.006 0.000 0.256 355 D C -0.874 175.255 176.300 -0.285 0.000 1.214 355 D CA 0.243 54.124 54.000 -0.199 0.000 0.877 355 D CB 0.988 41.760 40.800 -0.046 0.000 1.111 355 D HN 0.122 nan 8.370 nan 0.000 0.478 356 V N 3.967 123.631 119.914 -0.418 0.000 2.448 356 V HA 0.340 4.463 4.120 0.006 0.000 0.295 356 V C -0.580 175.244 176.094 -0.450 0.000 1.025 356 V CA -0.776 61.347 62.300 -0.295 0.000 0.859 356 V CB 0.710 32.462 31.823 -0.117 0.000 0.988 356 V HN 0.350 nan 8.190 nan 0.000 0.431 357 Y N 1.878 122.237 120.300 0.098 0.000 2.621 357 Y HA 0.841 5.395 4.550 0.006 0.000 0.334 357 Y C 1.025 176.904 175.900 -0.034 0.000 1.074 357 Y CA 0.281 58.422 58.100 0.069 0.000 1.149 357 Y CB 1.569 40.107 38.460 0.129 0.000 1.302 357 Y HN 0.961 nan 8.280 nan 0.000 0.501 358 G N 0.231 109.050 108.800 0.032 0.000 2.601 358 G HA2 0.169 4.132 3.960 0.006 0.000 0.252 358 G HA3 0.169 4.132 3.960 0.006 0.000 0.252 358 G C 0.913 175.739 174.900 -0.122 0.000 1.294 358 G CA 0.414 45.438 45.100 -0.127 0.000 0.912 358 G HN 1.940 nan 8.290 nan 0.000 0.574 359 G N -1.516 107.145 108.800 -0.232 0.000 2.396 359 G HA2 -0.266 3.697 3.960 0.006 0.000 0.242 359 G HA3 -0.266 3.697 3.960 0.006 0.000 0.242 359 G C 1.399 176.196 174.900 -0.172 0.000 1.069 359 G CA 1.810 46.783 45.100 -0.211 0.000 0.633 359 G HN 1.713 nan 8.290 nan 0.000 0.517 360 K N 0.840 121.164 120.400 -0.127 0.000 2.031 360 K HA 0.103 4.426 4.320 0.006 0.000 0.205 360 K C 1.637 178.189 176.600 -0.081 0.000 1.049 360 K CA 1.813 58.054 56.287 -0.077 0.000 0.939 360 K CB -0.171 32.305 32.500 -0.039 0.000 0.717 360 K HN 0.411 nan 8.250 nan 0.000 0.438 361 N N -0.346 118.278 118.700 -0.126 0.000 2.234 361 N HA 0.256 5.000 4.740 0.006 0.000 0.227 361 N C -1.152 174.249 175.510 -0.180 0.000 1.151 361 N CA 0.391 53.386 53.050 -0.093 0.000 0.865 361 N CB 1.503 39.953 38.487 -0.062 0.000 1.066 361 N HN 0.183 nan 8.380 nan 0.000 0.515 362 A N 0.727 123.303 122.820 -0.406 0.000 2.608 362 A HA 0.506 4.829 4.320 0.006 0.000 0.292 362 A C -2.736 174.186 177.584 -1.103 0.000 1.066 362 A CA -0.861 50.647 52.037 -0.882 0.000 0.676 362 A CB 1.538 19.783 19.000 -1.259 0.000 1.277 362 A HN -0.165 nan 8.150 nan 0.000 0.413 363 P HA 0.324 nan 4.420 nan 0.000 0.236 363 P C -1.229 175.534 177.300 -0.894 0.000 1.749 363 P CA 0.404 62.849 63.100 -1.090 0.000 0.994 363 P CB -0.982 29.908 31.700 -1.349 0.000 1.599 364 Y N -2.179 117.803 120.300 -0.531 0.000 2.638 364 Y HA 0.639 5.193 4.550 0.007 0.000 0.335 364 Y C -0.796 174.953 175.900 -0.253 0.000 1.155 364 Y CA -2.141 55.738 58.100 -0.368 0.000 1.046 364 Y CB 0.792 39.026 38.460 -0.376 0.000 1.303 364 Y HN -0.136 nan 8.280 nan 0.000 0.460 365 V N -1.450 118.502 119.914 0.065 0.000 2.769 365 V HA 0.582 4.706 4.120 0.006 0.000 0.312 365 V C -1.553 174.638 176.094 0.161 0.000 1.061 365 V CA -0.977 61.351 62.300 0.046 0.000 0.931 365 V CB 2.498 34.316 31.823 -0.008 0.000 1.010 365 V HN 1.087 nan 8.190 nan 0.000 0.433 366 W N 4.946 126.192 121.300 -0.089 0.000 2.391 366 W HA 0.701 5.364 4.660 0.005 0.000 0.312 366 W C -1.830 174.757 176.519 0.113 0.000 1.003 366 W CA -0.730 56.581 57.345 -0.056 0.000 1.375 366 W CB 1.872 31.220 29.460 -0.188 0.000 1.253 366 W HN 0.630 nan 8.180 nan 0.000 0.416 367 V N 5.466 125.310 119.914 -0.117 0.000 2.427 367 V HA 0.168 4.291 4.120 0.006 0.000 0.286 367 V C 0.182 176.203 176.094 -0.122 0.000 1.034 367 V CA -0.600 61.555 62.300 -0.243 0.000 0.893 367 V CB 1.434 32.838 31.823 -0.698 0.000 0.982 367 V HN 0.454 nan 8.190 nan 0.000 0.452 368 H N 4.275 123.197 119.070 -0.247 0.000 2.668 368 H HA 0.369 4.929 4.556 0.005 0.000 0.303 368 H C -1.282 173.765 175.328 -0.469 0.000 1.074 368 H CA -0.584 55.160 56.048 -0.507 0.000 1.406 368 H CB 0.572 30.170 29.762 -0.273 0.000 1.442 368 H HN 0.574 nan 8.280 nan 0.000 0.482 369 F N 7.332 127.028 119.950 -0.422 0.000 2.449 369 F HA 0.228 4.758 4.527 0.006 0.000 0.329 369 F C -2.041 173.522 175.800 -0.395 0.000 1.245 369 F CA -2.012 55.805 58.000 -0.303 0.000 1.193 369 F CB 0.771 39.634 39.000 -0.227 0.000 1.425 369 F HN 0.492 nan 8.300 nan 0.000 0.544 370 P HA 0.036 nan 4.420 nan 0.000 0.272 370 P C 0.166 177.379 177.300 -0.144 0.000 1.223 370 P CA 0.210 63.044 63.100 -0.444 0.000 0.784 370 P CB 0.851 32.196 31.700 -0.592 0.000 0.923 371 N N -0.964 117.695 118.700 -0.069 0.000 2.800 371 N HA -0.190 4.553 4.740 0.006 0.000 0.250 371 N C -0.869 174.652 175.510 0.018 0.000 1.078 371 N CA 1.327 54.367 53.050 -0.016 0.000 0.804 371 N CB -1.042 37.434 38.487 -0.019 0.000 1.135 371 N HN 0.577 nan 8.380 nan 0.000 0.565 372 Q N -0.742 119.076 119.800 0.029 0.000 2.423 372 Q HA 0.493 4.836 4.340 0.006 0.000 0.278 372 Q C -0.320 175.700 176.000 0.034 0.000 1.097 372 Q CA -0.679 55.151 55.803 0.045 0.000 0.809 372 Q CB 1.720 30.497 28.738 0.066 0.000 1.391 372 Q HN 0.310 nan 8.270 nan 0.000 0.428 373 S N 0.033 115.763 115.700 0.049 0.000 2.562 373 S HA 0.023 4.497 4.470 0.006 0.000 0.281 373 S C 1.047 175.666 174.600 0.032 0.000 1.333 373 S CA 0.101 58.340 58.200 0.066 0.000 1.052 373 S CB 0.957 64.225 63.200 0.113 0.000 0.884 373 S HN 0.748 nan 8.310 nan 0.000 0.506 374 S N 2.417 118.114 115.700 -0.004 0.000 2.399 374 S HA -0.143 4.331 4.470 0.006 0.000 0.231 374 S C 1.275 175.806 174.600 -0.116 0.000 1.022 374 S CA 0.760 58.888 58.200 -0.119 0.000 0.983 374 S CB -0.987 62.114 63.200 -0.165 0.000 0.803 374 S HN 0.898 nan 8.310 nan 0.000 0.480 375 W N 2.377 123.682 121.300 0.008 0.000 2.363 375 W HA -0.029 4.635 4.660 0.006 0.000 0.296 375 W C 2.080 178.652 176.519 0.088 0.000 1.212 375 W CA 0.860 58.226 57.345 0.035 0.000 1.260 375 W CB -0.293 29.162 29.460 -0.009 0.000 1.131 375 W HN 0.261 nan 8.180 nan 0.000 0.530 376 D N -0.231 120.313 120.400 0.240 0.000 2.097 376 D HA -0.174 4.470 4.640 0.006 0.000 0.195 376 D C 2.252 178.587 176.300 0.058 0.000 0.989 376 D CA 1.623 55.709 54.000 0.143 0.000 0.827 376 D CB -0.864 39.993 40.800 0.096 0.000 0.966 376 D HN -0.004 nan 8.370 nan 0.000 0.456 377 V N 1.061 120.944 119.914 -0.051 0.000 2.295 377 V HA -0.243 3.881 4.120 0.006 0.000 0.246 377 V C 2.206 178.193 176.094 -0.179 0.000 1.049 377 V CA 1.459 63.614 62.300 -0.243 0.000 1.024 377 V CB -0.694 30.738 31.823 -0.652 0.000 0.648 377 V HN 0.103 nan 8.190 nan 0.000 0.447 378 F N 1.745 121.568 119.950 -0.212 0.000 2.095 378 F HA -0.222 4.308 4.527 0.006 0.000 0.298 378 F C 2.284 178.061 175.800 -0.039 0.000 1.104 378 F CA 1.793 59.704 58.000 -0.148 0.000 1.232 378 F CB -0.571 38.326 39.000 -0.171 0.000 0.987 378 F HN 0.066 nan 8.300 nan 0.000 0.475 379 A N -0.085 122.799 122.820 0.108 0.000 1.902 379 A HA -0.229 4.095 4.320 0.006 0.000 0.217 379 A C 2.217 179.740 177.584 -0.102 0.000 1.181 379 A CA 1.743 53.801 52.037 0.035 0.000 0.623 379 A CB -1.065 18.064 19.000 0.215 0.000 0.818 379 A HN 0.646 nan 8.150 nan 0.000 0.443 380 E N -0.050 120.104 120.200 -0.076 0.000 2.047 380 E HA -0.163 4.191 4.350 0.006 0.000 0.191 380 E C 1.859 178.357 176.600 -0.170 0.000 0.987 380 E CA 1.303 57.651 56.400 -0.086 0.000 0.799 380 E CB -0.280 29.401 29.700 -0.031 0.000 0.752 380 E HN 0.629 nan 8.360 nan 0.000 0.449 381 I N 0.672 121.118 120.570 -0.208 0.000 2.163 381 I HA -0.249 3.925 4.170 0.006 0.000 0.243 381 I C 2.542 178.479 176.117 -0.301 0.000 1.085 381 I CA 0.617 61.797 61.300 -0.201 0.000 1.347 381 I CB -0.258 37.672 38.000 -0.116 0.000 1.044 381 I HN 0.283 nan 8.210 nan 0.000 0.408 382 L N 1.187 122.133 121.223 -0.461 0.000 2.017 382 L HA -0.222 4.121 4.340 0.006 0.000 0.208 382 L C 2.441 179.011 176.870 -0.499 0.000 1.073 382 L CA 2.060 56.557 54.840 -0.571 0.000 0.745 382 L CB -0.736 40.870 42.059 -0.755 0.000 0.894 382 L HN 0.203 nan 8.230 nan 0.000 0.432 383 E N 0.011 120.056 120.200 -0.258 0.000 2.038 383 E HA -0.274 4.079 4.350 0.006 0.000 0.195 383 E C 2.130 178.566 176.600 -0.274 0.000 1.000 383 E CA 1.957 58.329 56.400 -0.046 0.000 0.803 383 E CB -0.134 29.590 29.700 0.040 0.000 0.750 383 E HN 0.369 nan 8.360 nan 0.000 0.448 384 K N -1.167 119.051 120.400 -0.304 0.000 2.186 384 K HA 0.066 4.389 4.320 0.006 0.000 0.202 384 K C 1.840 178.155 176.600 -0.476 0.000 1.052 384 K CA 1.497 57.574 56.287 -0.349 0.000 0.965 384 K CB 0.211 32.563 32.500 -0.246 0.000 0.746 384 K HN 0.391 nan 8.250 nan 0.000 0.457 385 T N -3.393 110.877 114.554 -0.474 0.000 3.003 385 T HA 0.077 4.431 4.350 0.006 0.000 0.261 385 T C -0.123 174.369 174.700 -0.345 0.000 1.003 385 T CA -0.378 61.492 62.100 -0.384 0.000 0.917 385 T CB -0.011 68.713 68.868 -0.241 0.000 1.084 385 T HN 0.210 nan 8.240 nan 0.000 0.522 386 H N -0.281 118.685 119.070 -0.174 0.000 2.899 386 H HA -0.107 4.453 4.556 0.005 0.000 0.282 386 H C -0.422 174.813 175.328 -0.156 0.000 1.198 386 H CA 0.627 56.584 56.048 -0.151 0.000 1.140 386 H CB -2.500 27.252 29.762 -0.017 0.000 1.317 386 H HN 0.395 nan 8.280 nan 0.000 0.375 387 V N 1.445 121.282 119.914 -0.129 0.000 2.427 387 V HA 0.307 4.430 4.120 0.006 0.000 0.286 387 V C 0.895 176.939 176.094 -0.085 0.000 1.034 387 V CA -0.768 61.495 62.300 -0.061 0.000 0.893 387 V CB 2.280 34.082 31.823 -0.036 0.000 0.982 387 V HN 0.076 nan 8.190 nan 0.000 0.452 388 V N 5.101 125.013 119.914 -0.004 0.000 2.432 388 V HA 0.546 4.669 4.120 0.006 0.000 0.275 388 V C 0.637 176.827 176.094 0.159 0.000 1.043 388 V CA -0.043 62.284 62.300 0.045 0.000 0.925 388 V CB 1.233 33.144 31.823 0.146 0.000 0.985 388 V HN 1.100 nan 8.190 nan 0.000 0.466 389 T N 1.103 115.790 114.554 0.221 0.000 2.762 389 T HA 0.619 4.972 4.350 0.006 0.000 0.272 389 T C -0.294 174.609 174.700 0.337 0.000 0.982 389 T CA -0.742 61.504 62.100 0.244 0.000 1.013 389 T CB 2.035 70.981 68.868 0.130 0.000 1.309 389 T HN 0.481 nan 8.240 nan 0.000 0.572 390 T N 3.136 117.798 114.554 0.179 0.000 2.840 390 T HA 0.561 4.914 4.350 0.006 0.000 0.287 390 T C -2.845 171.813 174.700 -0.071 0.000 0.991 390 T CA -1.139 60.972 62.100 0.018 0.000 0.964 390 T CB 1.528 70.477 68.868 0.135 0.000 0.954 390 T HN 0.555 nan 8.240 nan 0.000 0.438 391 P HA 0.157 nan 4.420 nan 0.000 0.271 391 P C 1.123 178.304 177.300 -0.199 0.000 1.216 391 P CA -0.113 62.681 63.100 -0.509 0.000 0.771 391 P CB 0.862 31.769 31.700 -1.322 0.000 0.864 392 G N 2.879 111.687 108.800 0.013 0.000 2.440 392 G HA2 -0.291 3.673 3.960 0.006 0.000 0.218 392 G HA3 -0.291 3.673 3.960 0.006 0.000 0.218 392 G C 1.569 176.676 174.900 0.346 0.000 1.154 392 G CA 1.105 46.435 45.100 0.382 0.000 0.767 392 G HN 0.609 nan 8.290 nan 0.000 0.552 393 S N 0.577 116.318 115.700 0.067 0.000 2.469 393 S HA 0.044 4.518 4.470 0.006 0.000 0.238 393 S C 2.351 176.962 174.600 0.019 0.000 0.998 393 S CA 1.270 59.520 58.200 0.083 0.000 0.957 393 S CB -0.584 62.674 63.200 0.096 0.000 0.764 393 S HN 0.456 nan 8.310 nan 0.000 0.514 394 G N 0.299 108.973 108.800 -0.211 0.000 2.498 394 G HA2 -0.020 3.944 3.960 0.006 0.000 0.219 394 G HA3 -0.020 3.944 3.960 0.006 0.000 0.219 394 G C 0.599 175.179 174.900 -0.533 0.000 1.119 394 G CA 0.282 45.120 45.100 -0.435 0.000 0.766 394 G HN 0.631 nan 8.290 nan 0.000 0.552 395 F N 0.995 120.896 119.950 -0.082 0.000 2.668 395 F HA 0.474 5.005 4.527 0.006 0.000 0.297 395 F C 1.330 177.157 175.800 0.045 0.000 1.124 395 F CA 0.170 58.132 58.000 -0.064 0.000 1.353 395 F CB 0.414 39.348 39.000 -0.109 0.000 0.992 395 F HN 0.313 nan 8.300 nan 0.000 0.524 396 G N 1.165 110.092 108.800 0.212 0.000 2.603 396 G HA2 -0.145 3.818 3.960 0.006 0.000 0.686 396 G HA3 -0.145 3.818 3.960 0.006 0.000 0.686 396 G C -2.162 172.848 174.900 0.184 0.000 1.286 396 G CA -0.696 44.547 45.100 0.240 0.000 0.871 396 G HN -0.055 nan 8.290 nan 0.000 0.568 397 P HA -0.043 nan 4.420 nan 0.000 0.218 397 P C 1.911 179.275 177.300 0.107 0.000 1.149 397 P CA 2.095 65.228 63.100 0.054 0.000 0.817 397 P CB -0.254 31.391 31.700 -0.092 0.000 0.785 398 G N -0.103 108.771 108.800 0.123 0.000 2.559 398 G HA2 -0.124 3.840 3.960 0.006 0.000 0.216 398 G HA3 -0.124 3.840 3.960 0.006 0.000 0.216 398 G C 1.645 176.706 174.900 0.267 0.000 1.126 398 G CA 0.678 45.873 45.100 0.157 0.000 0.778 398 G HN 0.422 nan 8.290 nan 0.000 0.543 399 G N -0.246 108.749 108.800 0.324 0.000 2.712 399 G HA2 0.120 4.084 3.960 0.006 0.000 0.212 399 G HA3 0.120 4.084 3.960 0.006 0.000 0.212 399 G C 0.602 175.769 174.900 0.445 0.000 1.142 399 G CA 0.019 45.443 45.100 0.539 0.000 0.789 399 G HN 0.417 nan 8.290 nan 0.000 0.535 400 E N 0.402 120.784 120.200 0.303 0.000 2.465 400 E HA 0.376 4.729 4.350 0.006 0.000 0.260 400 E C 1.288 178.024 176.600 0.227 0.000 0.980 400 E CA 0.963 57.487 56.400 0.207 0.000 0.927 400 E CB 0.226 30.015 29.700 0.148 0.000 0.934 400 E HN 0.390 nan 8.360 nan 0.000 0.459 401 G N 2.817 111.671 108.800 0.090 0.000 2.195 401 G HA2 -0.220 3.744 3.960 0.006 0.000 0.224 401 G HA3 -0.220 3.744 3.960 0.006 0.000 0.224 401 G C -0.122 174.591 174.900 -0.310 0.000 0.990 401 G CA -0.045 45.014 45.100 -0.067 0.000 0.639 401 G HN 0.370 nan 8.290 nan 0.000 0.514 402 F N -0.522 119.302 119.950 -0.209 0.000 2.611 402 F HA 0.796 5.326 4.527 0.005 0.000 0.324 402 F C 0.123 175.612 175.800 -0.519 0.000 1.061 402 F CA -1.189 56.469 58.000 -0.569 0.000 0.954 402 F CB 2.396 40.383 39.000 -1.689 0.000 1.301 402 F HN 0.021 nan 8.300 nan 0.000 0.482 403 V N 1.714 121.466 119.914 -0.270 0.000 2.656 403 V HA 0.495 4.618 4.120 0.006 0.000 0.307 403 V C -0.564 175.478 176.094 -0.087 0.000 1.051 403 V CA -0.989 61.196 62.300 -0.192 0.000 0.893 403 V CB 2.045 33.700 31.823 -0.280 0.000 0.999 403 V HN 0.673 nan 8.190 nan 0.000 0.426 404 R N 2.757 123.332 120.500 0.124 0.000 2.368 404 R HA 0.741 5.085 4.340 0.006 0.000 0.302 404 R C -1.541 174.812 176.300 0.088 0.000 1.002 404 R CA -0.298 55.919 56.100 0.195 0.000 0.929 404 R CB 1.608 32.003 30.300 0.160 0.000 1.073 404 R HN 0.544 nan 8.270 nan 0.000 0.464 405 V N 3.074 123.025 119.914 0.062 0.000 2.487 405 V HA 0.223 4.347 4.120 0.006 0.000 0.298 405 V C 0.011 176.164 176.094 0.098 0.000 1.028 405 V CA -0.709 61.644 62.300 0.088 0.000 0.860 405 V CB 1.608 33.473 31.823 0.070 0.000 0.991 405 V HN 0.842 nan 8.190 nan 0.000 0.427 406 S N 3.430 119.192 115.700 0.104 0.000 2.586 406 S HA 0.581 5.054 4.470 0.006 0.000 0.274 406 S C 1.031 175.617 174.600 -0.023 0.000 1.281 406 S CA 0.192 58.408 58.200 0.028 0.000 1.035 406 S CB 1.590 64.854 63.200 0.107 0.000 0.962 406 S HN 1.048 nan 8.310 nan 0.000 0.512 407 A N 4.072 126.751 122.820 -0.235 0.000 2.275 407 A HA 0.358 4.681 4.320 0.006 0.000 0.212 407 A C -0.051 177.496 177.584 -0.062 0.000 1.201 407 A CA -0.248 51.692 52.037 -0.162 0.000 0.843 407 A CB -0.305 18.562 19.000 -0.221 0.000 0.873 407 A HN 0.679 nan 8.150 nan 0.000 0.492 408 F N 0.903 120.863 119.950 0.017 0.000 2.462 408 F HA 0.524 5.054 4.527 0.006 0.000 0.360 408 F C 1.029 176.919 175.800 0.149 0.000 1.134 408 F CA -0.052 57.951 58.000 0.004 0.000 1.148 408 F CB 0.427 39.354 39.000 -0.122 0.000 1.147 408 F HN 0.202 nan 8.300 nan 0.000 0.550 409 G N 1.890 110.976 108.800 0.476 0.000 2.368 409 G HA2 0.224 4.188 3.960 0.006 0.000 0.293 409 G HA3 0.224 4.188 3.960 0.006 0.000 0.293 409 G C -1.602 173.540 174.900 0.403 0.000 1.467 409 G CA -1.080 44.170 45.100 0.249 0.000 0.804 409 G HN 0.367 nan 8.290 nan 0.000 0.535 410 H N 0.173 119.458 119.070 0.358 0.000 2.929 410 H HA 0.166 4.725 4.556 0.005 0.000 0.358 410 H C 1.708 177.232 175.328 0.328 0.000 1.111 410 H CA 0.124 56.383 56.048 0.351 0.000 1.409 410 H CB 1.127 31.009 29.762 0.200 0.000 1.373 410 H HN 0.628 nan 8.280 nan 0.000 0.610 411 R N 1.569 122.382 120.500 0.520 0.000 2.091 411 R HA -0.173 4.170 4.340 0.006 0.000 0.238 411 R C 1.820 178.232 176.300 0.187 0.000 1.136 411 R CA 1.778 58.061 56.100 0.304 0.000 0.959 411 R CB -0.251 30.243 30.300 0.324 0.000 0.856 411 R HN 0.627 nan 8.270 nan 0.000 0.437 412 E N 0.283 120.599 120.200 0.194 0.000 2.077 412 E HA -0.126 4.228 4.350 0.006 0.000 0.193 412 E C 1.392 178.053 176.600 0.102 0.000 0.989 412 E CA 1.588 58.063 56.400 0.124 0.000 0.800 412 E CB -0.383 29.387 29.700 0.115 0.000 0.746 412 E HN 0.375 nan 8.360 nan 0.000 0.452 413 N N 0.170 118.955 118.700 0.143 0.000 2.188 413 N HA -0.104 4.639 4.740 0.006 0.000 0.184 413 N C 1.662 177.199 175.510 0.045 0.000 1.018 413 N CA 0.986 54.089 53.050 0.088 0.000 0.858 413 N CB -0.191 38.352 38.487 0.095 0.000 0.989 413 N HN 0.225 nan 8.380 nan 0.000 0.426 414 I N 1.070 121.685 120.570 0.075 0.000 2.179 414 I HA -0.176 3.997 4.170 0.006 0.000 0.242 414 I C 2.160 178.279 176.117 0.004 0.000 1.088 414 I CA 0.810 62.139 61.300 0.048 0.000 1.357 414 I CB -1.046 36.988 38.000 0.058 0.000 1.051 414 I HN 0.103 nan 8.210 nan 0.000 0.409 415 L N 0.287 121.518 121.223 0.013 0.000 2.046 415 L HA -0.219 4.125 4.340 0.006 0.000 0.208 415 L C 2.598 179.438 176.870 -0.051 0.000 1.077 415 L CA 1.330 56.165 54.840 -0.009 0.000 0.747 415 L CB -0.549 41.517 42.059 0.012 0.000 0.896 415 L HN 0.201 nan 8.230 nan 0.000 0.432 416 E N 0.653 120.822 120.200 -0.050 0.000 2.077 416 E HA -0.200 4.154 4.350 0.006 0.000 0.193 416 E C 2.109 178.596 176.600 -0.190 0.000 0.989 416 E CA 1.549 57.897 56.400 -0.087 0.000 0.800 416 E CB -0.133 29.539 29.700 -0.048 0.000 0.746 416 E HN 0.349 nan 8.360 nan 0.000 0.452 417 A N -0.105 122.572 122.820 -0.239 0.000 1.902 417 A HA -0.197 4.127 4.320 0.006 0.000 0.217 417 A C 2.575 179.656 177.584 -0.839 0.000 1.181 417 A CA 1.550 53.268 52.037 -0.532 0.000 0.623 417 A CB -1.025 17.720 19.000 -0.426 0.000 0.818 417 A HN 0.508 nan 8.150 nan 0.000 0.443 418 C N -0.498 118.558 119.300 -0.407 0.000 2.440 418 C HA -0.042 4.422 4.460 0.006 0.000 0.278 418 C C 2.866 177.751 174.990 -0.175 0.000 1.295 418 C CA 1.058 59.952 59.018 -0.206 0.000 1.738 418 C CB -1.282 26.443 27.740 -0.025 0.000 1.987 418 C HN 0.830 nan 8.230 nan 0.000 0.492 419 R N 1.401 121.803 120.500 -0.163 0.000 2.115 419 R HA -0.031 4.312 4.340 0.006 0.000 0.230 419 R C 2.027 178.238 176.300 -0.148 0.000 1.111 419 R CA 1.278 57.307 56.100 -0.117 0.000 0.976 419 R CB -0.497 29.755 30.300 -0.080 0.000 0.870 419 R HN 0.460 nan 8.270 nan 0.000 0.445 420 R N -0.026 120.331 120.500 -0.239 0.000 2.075 420 R HA -0.026 4.318 4.340 0.006 0.000 0.232 420 R C 1.899 178.084 176.300 -0.192 0.000 1.126 420 R CA 1.471 57.427 56.100 -0.241 0.000 0.963 420 R CB -0.420 29.704 30.300 -0.292 0.000 0.858 420 R HN 0.181 nan 8.270 nan 0.000 0.435 421 F N 1.659 121.515 119.950 -0.157 0.000 2.126 421 F HA -0.176 4.354 4.527 0.005 0.000 0.299 421 F C 2.193 177.897 175.800 -0.160 0.000 1.096 421 F CA 1.114 59.008 58.000 -0.176 0.000 1.255 421 F CB -0.601 38.226 39.000 -0.288 0.000 0.997 421 F HN -0.086 nan 8.300 nan 0.000 0.479 422 K N -0.272 120.145 120.400 0.028 0.000 2.057 422 K HA -0.184 4.139 4.320 0.006 0.000 0.207 422 K C 2.163 178.739 176.600 -0.040 0.000 1.049 422 K CA 1.200 57.486 56.287 -0.002 0.000 0.931 422 K CB -0.262 32.224 32.500 -0.023 0.000 0.714 422 K HN 0.274 nan 8.250 nan 0.000 0.440 423 Q N 0.684 120.434 119.800 -0.083 0.000 2.030 423 Q HA -0.185 4.158 4.340 0.006 0.000 0.204 423 Q C 2.266 178.152 176.000 -0.190 0.000 0.986 423 Q CA 1.175 56.905 55.803 -0.121 0.000 0.843 423 Q CB -0.429 28.239 28.738 -0.118 0.000 0.904 423 Q HN 0.225 nan 8.270 nan 0.000 0.420 424 L N -0.488 120.587 121.223 -0.248 0.000 2.083 424 L HA -0.179 4.165 4.340 0.006 0.000 0.209 424 L C 1.359 177.951 176.870 -0.463 0.000 1.083 424 L CA 1.844 56.425 54.840 -0.431 0.000 0.752 424 L CB -0.367 41.292 42.059 -0.667 0.000 0.899 424 L HN 0.145 nan 8.230 nan 0.000 0.433 425 Y N -0.785 119.445 120.300 -0.116 0.000 2.481 425 Y HA 0.136 4.689 4.550 0.005 0.000 0.247 425 Y C 1.960 177.843 175.900 -0.028 0.000 1.151 425 Y CA -0.011 58.008 58.100 -0.134 0.000 1.238 425 Y CB -0.427 38.013 38.460 -0.033 0.000 1.179 425 Y HN 0.241 nan 8.280 nan 0.000 0.524 426 K N -0.463 119.952 120.400 0.024 0.000 2.127 426 K HA -0.260 4.063 4.320 0.006 0.000 0.212 426 K C 0.557 177.230 176.600 0.121 0.000 1.050 426 K CA 2.338 58.632 56.287 0.012 0.000 0.929 426 K CB -0.603 31.844 32.500 -0.089 0.000 0.715 426 K HN 0.305 nan 8.250 nan 0.000 0.457 427 H N -0.274 118.885 119.070 0.148 0.000 2.526 427 H HA 0.149 4.709 4.556 0.006 0.000 0.274 427 H C 1.256 176.587 175.328 0.004 0.000 0.999 427 H CA 0.207 56.297 56.048 0.069 0.000 1.157 427 H CB -0.254 29.532 29.762 0.040 0.000 1.407 427 H HN 0.443 nan 8.280 nan 0.000 0.568 428 H N -0.230 118.804 119.070 -0.060 0.000 2.448 428 H HA 0.040 4.600 4.556 0.006 0.000 0.292 428 H C 0.034 174.895 175.328 -0.778 0.000 1.035 428 H CA 0.699 56.531 56.048 -0.360 0.000 1.349 428 H CB 0.790 30.355 29.762 -0.328 0.000 1.425 428 H HN 0.319 nan 8.280 nan 0.000 0.539 429 H N -0.933 118.031 119.070 -0.176 0.000 2.928 429 H HA 0.235 4.794 4.556 0.006 0.000 0.371 429 H C -0.023 175.143 175.328 -0.271 0.000 1.186 429 H CA -0.621 55.123 56.048 -0.506 0.000 1.134 429 H CB 1.571 31.106 29.762 -0.377 0.000 1.824 429 H HN 0.345 nan 8.280 nan 0.000 0.554 430 H N 0.000 119.151 119.070 0.136 0.000 2.539 430 H HA 0.000 4.559 4.556 0.005 0.000 0.296 430 H CA 0.000 56.086 56.048 0.063 0.000 1.023 430 H CB 0.000 29.785 29.762 0.039 0.000 1.292 430 H HN 0.000 nan 8.280 nan 0.000 0.496