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 2z20_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NXSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAX AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVX FGSNVTIAVQ DPSYPAYVDS SVIXGQTGQF DATA SEQUENCE NTDVQKYGNI EYXRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAXYXSDDN PRSIFEIPGA EEVAXETASF DATA SEQUENCE SKYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAXHKVIGFY 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 0.000 176.639 176.600 0.065 0.000 1.382 19 E CA 0.000 56.432 56.400 0.054 0.000 0.976 19 E CB 0.000 29.721 29.700 0.036 0.000 0.812 20 Y N 2.548 122.848 120.300 0.000 0.000 2.425 20 Y HA 0.414 4.967 4.550 0.004 0.000 0.331 20 Y C -0.661 175.240 175.900 0.000 0.000 1.157 20 Y CA 0.528 58.628 58.100 0.000 0.000 1.372 20 Y CB 0.967 39.428 38.460 0.001 0.000 1.253 20 Y HN 0.517 nan 8.280 nan 0.000 0.536 21 K N 3.287 123.251 120.400 -0.727 0.000 2.375 21 K HA 0.331 4.653 4.320 0.004 0.000 0.249 21 K C -0.384 175.789 176.600 -0.712 0.000 0.942 21 K CA -0.882 55.126 56.287 -0.464 0.000 0.806 21 K CB 1.728 34.072 32.500 -0.259 0.000 1.227 21 K HN 0.761 nan 8.250 nan 0.000 0.430 22 T N -1.194 113.217 114.554 -0.237 0.000 2.726 22 T HA 0.158 4.510 4.350 0.004 0.000 0.294 22 T C 0.558 175.190 174.700 -0.113 0.000 1.013 22 T CA -0.303 61.747 62.100 -0.083 0.000 0.996 22 T CB 0.519 69.426 68.868 0.064 0.000 1.016 22 T HN 0.487 nan 8.240 nan 0.000 0.529 23 K N 0.245 120.619 120.400 -0.043 0.000 2.500 23 K HA 0.334 4.657 4.320 0.004 0.000 0.206 23 K C 0.203 176.794 176.600 -0.016 0.000 1.034 23 K CA -0.307 55.958 56.287 -0.037 0.000 1.179 23 K CB 0.435 32.924 32.500 -0.018 0.000 0.884 23 K HN 0.493 nan 8.250 nan 0.000 0.493 24 V N 0.087 119.996 119.914 -0.008 0.000 2.481 24 V HA 0.270 4.393 4.120 0.004 0.000 0.286 24 V C -0.220 175.870 176.094 -0.007 0.000 1.042 24 V CA -0.451 61.849 62.300 -0.001 0.000 0.928 24 V CB 1.658 33.486 31.823 0.010 0.000 0.986 24 V HN 0.084 nan 8.190 nan 0.000 0.462 25 S N 6.233 121.930 115.700 -0.005 0.000 2.528 25 S HA 0.337 4.810 4.470 0.004 0.000 0.277 25 S C 0.218 174.817 174.600 -0.003 0.000 1.297 25 S CA -0.338 57.858 58.200 -0.006 0.000 1.052 25 S CB 0.363 63.561 63.200 -0.003 0.000 0.917 25 S HN 0.933 nan 8.310 nan 0.000 0.492 26 R N 2.494 122.992 120.500 -0.004 0.000 2.640 26 R HA -0.047 4.296 4.340 0.004 0.000 0.270 26 R C 0.235 176.536 176.300 0.001 0.000 1.024 26 R CA -0.238 55.861 56.100 -0.001 0.000 1.085 26 R CB 0.211 30.510 30.300 -0.003 0.000 0.963 26 R HN 0.565 nan 8.270 nan 0.000 0.426 27 N N 1.999 120.700 118.700 0.001 0.000 2.414 27 N HA -0.101 4.641 4.740 0.004 0.000 0.268 27 N C 0.709 176.222 175.510 0.005 0.000 1.286 27 N CA 0.771 53.822 53.050 0.002 0.000 0.896 27 N CB 0.874 39.361 38.487 -0.000 0.000 1.093 27 N HN 0.638 nan 8.380 nan 0.000 0.480 28 S N 2.478 118.184 115.700 0.009 0.000 2.440 28 S HA -0.134 4.339 4.470 0.004 0.000 0.238 28 S C 0.636 175.248 174.600 0.019 0.000 1.010 28 S CA 0.491 58.700 58.200 0.015 0.000 0.972 28 S CB -0.547 62.664 63.200 0.018 0.000 0.774 28 S HN 0.702 nan 8.310 nan 0.000 0.501 32 K N 1.009 121.448 120.400 0.065 0.000 2.211 32 K HA 0.114 4.437 4.320 0.004 0.000 0.203 32 K C 0.006 176.727 176.600 0.201 0.000 1.050 32 K CA 0.556 56.926 56.287 0.140 0.000 0.945 32 K CB -0.156 32.434 32.500 0.151 0.000 0.732 32 K HN 0.117 nan 8.250 nan 0.000 0.451 33 L N 2.199 123.486 121.223 0.107 0.000 2.525 33 L HA -0.090 4.253 4.340 0.004 0.000 0.278 33 L C 1.440 178.325 176.870 0.025 0.000 1.218 33 L CA 0.812 55.710 54.840 0.096 0.000 0.878 33 L CB 0.588 42.655 42.059 0.013 0.000 1.127 33 L HN 0.141 nan 8.230 nan 0.000 0.492 34 Q N 2.656 122.425 119.800 -0.052 0.000 2.049 34 Q HA 0.137 4.480 4.340 0.004 0.000 0.198 34 Q C 0.502 176.391 176.000 -0.184 0.000 0.971 34 Q CA 1.502 57.151 55.803 -0.257 0.000 0.833 34 Q CB 0.138 28.485 28.738 -0.651 0.000 0.896 34 Q HN 0.808 nan 8.270 nan 0.000 0.434 35 A N -1.088 121.646 122.820 -0.143 0.000 3.065 35 A HA 0.686 5.009 4.320 0.004 0.000 0.293 35 A C -0.042 177.501 177.584 -0.068 0.000 1.213 35 A CA -0.150 51.816 52.037 -0.117 0.000 0.667 35 A CB -0.021 18.882 19.000 -0.161 0.000 1.412 35 A HN 0.198 nan 8.150 nan 0.000 0.601 36 G N -1.454 107.311 108.800 -0.060 0.000 2.606 36 G HA2 0.429 4.392 3.960 0.004 0.000 0.252 36 G HA3 0.429 4.392 3.960 0.004 0.000 0.252 36 G C -0.306 174.599 174.900 0.009 0.000 1.206 36 G CA -0.102 44.992 45.100 -0.010 0.000 0.861 36 G HN 0.706 nan 8.290 nan 0.000 0.561 37 Y N 0.623 120.861 120.300 -0.104 0.000 2.805 37 Y HA -0.022 4.530 4.550 0.004 0.000 0.337 37 Y C 1.627 177.415 175.900 -0.187 0.000 1.252 37 Y CA -0.211 57.803 58.100 -0.144 0.000 1.515 37 Y CB 0.886 39.295 38.460 -0.086 0.000 1.305 37 Y HN 0.410 nan 8.280 nan 0.000 0.600 38 L N 4.993 125.773 121.223 -0.738 0.000 2.021 38 L HA -0.267 4.075 4.340 0.004 0.000 0.215 38 L C 1.645 178.154 176.870 -0.602 0.000 1.074 38 L CA 2.045 56.425 54.840 -0.767 0.000 0.760 38 L CB -0.846 40.436 42.059 -1.295 0.000 0.889 38 L HN 0.679 nan 8.230 nan 0.000 0.433 39 F N -0.362 119.324 119.950 -0.440 0.000 2.163 39 F HA 0.045 4.575 4.527 0.004 0.000 0.297 39 F C -0.144 175.620 175.800 -0.060 0.000 1.094 39 F CA 0.837 58.706 58.000 -0.218 0.000 1.290 39 F CB -2.409 36.483 39.000 -0.180 0.000 1.017 39 F HN 0.176 nan 8.300 nan 0.000 0.483 40 P HA -0.231 nan 4.420 nan 0.000 0.216 40 P C 1.480 178.811 177.300 0.053 0.000 1.153 40 P CA 1.819 64.984 63.100 0.108 0.000 0.858 40 P CB -0.007 31.763 31.700 0.117 0.000 0.789 41 E N -0.312 119.884 120.200 -0.007 0.000 2.110 41 E HA -0.166 4.186 4.350 0.004 0.000 0.193 41 E C 1.910 178.526 176.600 0.027 0.000 0.988 41 E CA 1.161 57.545 56.400 -0.027 0.000 0.804 41 E CB -0.984 28.656 29.700 -0.099 0.000 0.745 41 E HN 0.012 nan 8.360 nan 0.000 0.458 42 I N 1.194 121.786 120.570 0.036 0.000 2.163 42 I HA -0.251 3.922 4.170 0.004 0.000 0.243 42 I C 2.426 178.649 176.117 0.177 0.000 1.085 42 I CA 1.453 62.805 61.300 0.087 0.000 1.347 42 I CB -1.739 36.295 38.000 0.057 0.000 1.044 42 I HN 0.266 nan 8.210 nan 0.000 0.408 43 A N 0.703 123.611 122.820 0.147 0.000 1.917 43 A HA -0.279 4.043 4.320 0.004 0.000 0.219 43 A C 2.545 180.206 177.584 0.129 0.000 1.182 43 A CA 2.112 54.233 52.037 0.140 0.000 0.633 43 A CB -0.768 18.302 19.000 0.117 0.000 0.819 43 A HN 0.360 nan 8.150 nan 0.000 0.448 44 R N -0.653 119.909 120.500 0.104 0.000 2.080 44 R HA -0.157 4.186 4.340 0.004 0.000 0.236 44 R C 2.476 178.850 176.300 0.124 0.000 1.137 44 R CA 1.948 58.100 56.100 0.088 0.000 0.943 44 R CB -0.255 30.073 30.300 0.046 0.000 0.846 44 R HN 0.541 nan 8.270 nan 0.000 0.431 45 R N -0.441 120.160 120.500 0.168 0.000 2.096 45 R HA -0.163 4.180 4.340 0.004 0.000 0.235 45 R C 2.395 178.859 176.300 0.273 0.000 1.127 45 R CA 1.723 57.970 56.100 0.244 0.000 0.968 45 R CB -0.261 30.270 30.300 0.385 0.000 0.861 45 R HN 0.183 nan 8.270 nan 0.000 0.440 46 R N 0.558 121.217 120.500 0.265 0.000 2.075 46 R HA -0.017 4.325 4.340 0.004 0.000 0.232 46 R C 1.956 178.389 176.300 0.221 0.000 1.126 46 R CA 2.092 58.336 56.100 0.239 0.000 0.963 46 R CB -0.460 29.965 30.300 0.209 0.000 0.858 46 R HN -0.051 nan 8.270 nan 0.000 0.435 47 S N 0.452 116.252 115.700 0.167 0.000 2.356 47 S HA -0.114 4.359 4.470 0.004 0.000 0.223 47 S C 2.031 176.706 174.600 0.124 0.000 1.032 47 S CA 1.255 59.532 58.200 0.128 0.000 1.005 47 S CB -0.537 62.719 63.200 0.094 0.000 0.867 47 S HN 0.600 nan 8.310 nan 0.000 0.449 48 A N 0.922 123.820 122.820 0.130 0.000 1.940 48 A HA -0.217 4.106 4.320 0.004 0.000 0.219 48 A C 1.856 179.522 177.584 0.137 0.000 1.176 48 A CA 2.248 54.351 52.037 0.110 0.000 0.631 48 A CB -1.037 18.027 19.000 0.106 0.000 0.814 48 A HN 0.663 nan 8.150 nan 0.000 0.446 49 H N -0.498 118.647 119.070 0.124 0.000 2.387 49 H HA 0.020 4.579 4.556 0.004 0.000 0.299 49 H C 1.667 177.105 175.328 0.183 0.000 1.090 49 H CA 1.863 58.020 56.048 0.181 0.000 1.332 49 H CB -0.186 29.695 29.762 0.198 0.000 1.386 49 H HN 0.384 nan 8.280 nan 0.000 0.516 50 L N -0.675 120.640 121.223 0.153 0.000 2.240 50 L HA -0.084 4.259 4.340 0.004 0.000 0.211 50 L C 1.733 178.603 176.870 -0.000 0.000 1.106 50 L CA 0.124 55.008 54.840 0.073 0.000 0.793 50 L CB -0.056 42.069 42.059 0.109 0.000 0.927 50 L HN 0.271 nan 8.230 nan 0.000 0.446 51 L N -0.214 121.006 121.223 -0.005 0.000 2.141 51 L HA -0.192 4.150 4.340 0.004 0.000 0.209 51 L C 2.436 179.235 176.870 -0.118 0.000 1.094 51 L CA 1.631 56.446 54.840 -0.042 0.000 0.763 51 L CB -0.641 41.405 42.059 -0.022 0.000 0.908 51 L HN 0.159 nan 8.230 nan 0.000 0.437 52 K N -1.243 119.041 120.400 -0.194 0.000 2.076 52 K HA -0.071 4.252 4.320 0.004 0.000 0.204 52 K C -0.242 175.970 176.600 -0.646 0.000 1.051 52 K CA 0.834 56.866 56.287 -0.426 0.000 0.949 52 K CB 0.196 32.401 32.500 -0.491 0.000 0.726 52 K HN 0.174 nan 8.250 nan 0.000 0.443 53 Y N 0.167 120.336 120.300 -0.219 0.000 2.787 53 Y HA 0.282 4.835 4.550 0.005 0.000 0.352 53 Y C -2.180 173.622 175.900 -0.162 0.000 1.027 53 Y CA -2.498 55.479 58.100 -0.204 0.000 1.219 53 Y CB 1.545 39.834 38.460 -0.285 0.000 1.110 53 Y HN 0.123 nan 8.280 nan 0.000 0.614 54 P HA -0.089 nan 4.420 nan 0.000 0.222 54 P C 0.376 177.671 177.300 -0.008 0.000 1.147 54 P CA 1.447 64.540 63.100 -0.011 0.000 0.790 54 P CB 0.468 32.157 31.700 -0.019 0.000 0.780 55 D N -1.123 119.271 120.400 -0.011 0.000 2.388 55 D HA 0.193 4.836 4.640 0.004 0.000 0.221 55 D C 0.553 176.800 176.300 -0.087 0.000 1.133 55 D CA -0.066 53.917 54.000 -0.029 0.000 0.831 55 D CB -0.053 40.739 40.800 -0.014 0.000 0.962 55 D HN 0.060 nan 8.370 nan 0.000 0.502 56 A N 0.972 123.702 122.820 -0.150 0.000 2.440 56 A HA 0.149 4.472 4.320 0.004 0.000 0.251 56 A C 0.617 178.084 177.584 -0.194 0.000 1.089 56 A CA -0.244 51.564 52.037 -0.382 0.000 0.779 56 A CB 0.417 19.053 19.000 -0.607 0.000 1.022 56 A HN -0.048 nan 8.150 nan 0.000 0.492 57 Q N 2.407 122.102 119.800 -0.175 0.000 2.553 57 Q HA 0.215 4.558 4.340 0.004 0.000 0.221 57 Q C -0.588 175.410 176.000 -0.003 0.000 1.219 57 Q CA -0.170 55.602 55.803 -0.051 0.000 0.955 57 Q CB 0.553 29.276 28.738 -0.025 0.000 1.399 57 Q HN 0.480 nan 8.270 nan 0.000 0.551 58 V N 4.159 124.092 119.914 0.030 0.000 2.555 58 V HA 0.176 4.299 4.120 0.004 0.000 0.286 58 V C 0.494 176.621 176.094 0.056 0.000 1.044 58 V CA 0.074 62.419 62.300 0.075 0.000 1.026 58 V CB 0.605 32.492 31.823 0.107 0.000 0.981 58 V HN 0.540 nan 8.190 nan 0.000 0.480 59 I N 4.045 124.640 120.570 0.042 0.000 2.362 59 I HA 0.302 4.475 4.170 0.004 0.000 0.289 59 I C 0.121 176.271 176.117 0.054 0.000 0.994 59 I CA -0.048 61.274 61.300 0.036 0.000 1.158 59 I CB 1.739 39.739 38.000 0.000 0.000 1.315 59 I HN 0.513 nan 8.210 nan 0.000 0.451 60 S N 7.627 123.369 115.700 0.071 0.000 2.411 60 S HA 0.427 4.900 4.470 0.004 0.000 0.294 60 S C 0.385 175.054 174.600 0.115 0.000 1.115 60 S CA -0.509 57.749 58.200 0.097 0.000 1.071 60 S CB 0.443 63.698 63.200 0.092 0.000 0.967 60 S HN 0.471 nan 8.310 nan 0.000 0.488 61 L N 2.849 124.161 121.223 0.148 0.000 3.141 61 L HA 0.346 4.689 4.340 0.004 0.000 0.267 61 L C 1.373 178.356 176.870 0.190 0.000 1.281 61 L CA -0.458 54.486 54.840 0.174 0.000 1.037 61 L CB -0.215 41.974 42.059 0.216 0.000 1.407 61 L HN 0.789 nan 8.230 nan 0.000 0.566 62 G N 0.293 109.203 108.800 0.184 0.000 3.348 62 G HA2 0.170 4.132 3.960 0.004 0.000 0.180 62 G HA3 0.170 4.132 3.960 0.004 0.000 0.180 62 G C 0.392 175.385 174.900 0.155 0.000 1.915 62 G CA -0.562 44.667 45.100 0.216 0.000 0.937 62 G HN 0.108 nan 8.290 nan 0.000 0.564 63 I N 2.052 122.649 120.570 0.044 0.000 3.075 63 I HA 0.040 4.212 4.170 0.004 0.000 0.320 63 I C 1.325 177.388 176.117 -0.090 0.000 1.211 63 I CA 0.381 61.496 61.300 -0.309 0.000 1.463 63 I CB 0.551 38.225 38.000 -0.542 0.000 1.308 63 I HN 0.297 nan 8.210 nan 0.000 0.553 64 G N 6.393 115.155 108.800 -0.064 0.000 3.197 64 G HA2 -0.002 3.961 3.960 0.004 0.000 0.257 64 G HA3 -0.002 3.961 3.960 0.004 0.000 0.257 64 G C -0.244 174.615 174.900 -0.069 0.000 0.835 64 G CA -0.248 44.970 45.100 0.196 0.000 2.001 64 G HN 0.735 nan 8.290 nan 0.000 0.625 65 D N 1.284 121.612 120.400 -0.120 0.000 2.198 65 D HA 0.346 4.989 4.640 0.004 0.000 0.245 65 D C 1.062 177.111 176.300 -0.419 0.000 1.079 65 D CA -0.351 53.487 54.000 -0.270 0.000 0.854 65 D CB 1.140 41.861 40.800 -0.131 0.000 1.148 65 D HN 0.212 nan 8.370 nan 0.000 0.456 66 T N 0.275 114.470 114.554 -0.597 0.000 2.926 66 T HA 0.268 4.620 4.350 0.004 0.000 0.307 66 T C 1.208 175.883 174.700 -0.041 0.000 1.059 66 T CA -0.063 61.770 62.100 -0.446 0.000 1.122 66 T CB 1.019 69.722 68.868 -0.275 0.000 0.972 66 T HN 0.464 nan 8.240 nan 0.000 0.545 67 T N -2.373 112.288 114.554 0.178 0.000 2.958 67 T HA 0.213 4.566 4.350 0.004 0.000 0.256 67 T C 0.203 175.059 174.700 0.260 0.000 0.983 67 T CA -0.442 61.749 62.100 0.152 0.000 0.924 67 T CB 0.285 69.173 68.868 0.034 0.000 1.136 67 T HN 0.555 nan 8.240 nan 0.000 0.506 68 E N 2.929 123.350 120.200 0.368 0.000 2.283 68 E HA 0.495 4.848 4.350 0.004 0.000 0.271 68 E C -2.553 174.151 176.600 0.173 0.000 1.031 68 E CA -2.667 53.873 56.400 0.235 0.000 0.868 68 E CB 0.251 29.985 29.700 0.056 0.000 1.094 68 E HN 0.226 nan 8.360 nan 0.000 0.401 69 P HA 0.064 nan 4.420 nan 0.000 0.267 69 P C 0.015 177.382 177.300 0.110 0.000 1.200 69 P CA 0.121 63.277 63.100 0.094 0.000 0.772 69 P CB 0.363 32.094 31.700 0.052 0.000 0.855 70 I N 3.927 124.577 120.570 0.133 0.000 2.648 70 I HA 0.037 4.209 4.170 0.004 0.000 0.284 70 I C -1.704 174.486 176.117 0.122 0.000 1.153 70 I CA -1.645 59.758 61.300 0.171 0.000 1.426 70 I CB -0.127 38.004 38.000 0.219 0.000 1.381 70 I HN 0.227 nan 8.210 nan 0.000 0.571 71 P HA -0.028 nan 4.420 nan 0.000 0.265 71 P C 0.377 177.723 177.300 0.077 0.000 1.187 71 P CA 0.115 63.263 63.100 0.079 0.000 0.766 71 P CB 0.472 32.219 31.700 0.078 0.000 0.820 72 E N 1.264 121.496 120.200 0.054 0.000 2.118 72 E HA -0.176 4.177 4.350 0.004 0.000 0.195 72 E C 1.720 178.350 176.600 0.050 0.000 0.992 72 E CA 1.005 57.434 56.400 0.047 0.000 0.804 72 E CB -0.292 29.428 29.700 0.033 0.000 0.741 72 E HN 0.253 nan 8.360 nan 0.000 0.458 73 V N 1.372 121.315 119.914 0.048 0.000 2.392 73 V HA -0.231 3.892 4.120 0.004 0.000 0.249 73 V C 1.879 178.007 176.094 0.057 0.000 1.059 73 V CA 1.408 63.735 62.300 0.045 0.000 1.051 73 V CB -0.206 31.639 31.823 0.037 0.000 0.658 73 V HN 0.205 nan 8.190 nan 0.000 0.455 74 I N 1.012 121.630 120.570 0.080 0.000 2.235 74 I HA -0.103 4.069 4.170 0.004 0.000 0.241 74 I C 2.810 178.995 176.117 0.113 0.000 1.085 74 I CA 2.109 63.478 61.300 0.115 0.000 1.378 74 I CB -2.070 36.040 38.000 0.184 0.000 1.076 74 I HN 0.545 nan 8.210 nan 0.000 0.415 75 T N -1.659 112.955 114.554 0.100 0.000 2.867 75 T HA -0.082 4.271 4.350 0.004 0.000 0.268 75 T C 2.046 176.770 174.700 0.040 0.000 1.057 75 T CA 1.505 63.642 62.100 0.061 0.000 1.136 75 T CB -0.545 68.354 68.868 0.052 0.000 0.874 75 T HN 0.123 nan 8.240 nan 0.000 0.466 76 S N 1.904 117.632 115.700 0.046 0.000 2.368 76 S HA 0.260 4.732 4.470 0.004 0.000 0.225 76 S C 1.631 176.254 174.600 0.039 0.000 1.030 76 S CA 0.595 58.820 58.200 0.042 0.000 0.999 76 S CB -0.735 62.490 63.200 0.042 0.000 0.844 76 S HN 0.926 nan 8.310 nan 0.000 0.459 80 K N 0.616 121.035 120.400 0.032 0.000 2.057 80 K HA -0.198 4.125 4.320 0.004 0.000 0.207 80 K C 1.975 178.608 176.600 0.055 0.000 1.049 80 K CA 2.034 58.376 56.287 0.091 0.000 0.931 80 K CB -0.117 32.425 32.500 0.070 0.000 0.714 80 K HN 0.216 nan 8.250 nan 0.000 0.440 81 K N 0.777 121.184 120.400 0.011 0.000 2.057 81 K HA -0.062 4.260 4.320 0.004 0.000 0.207 81 K C 1.760 178.351 176.600 -0.015 0.000 1.049 81 K CA 1.604 57.891 56.287 -0.000 0.000 0.931 81 K CB -0.542 31.949 32.500 -0.014 0.000 0.714 81 K HN 0.269 nan 8.250 nan 0.000 0.440 82 A N 0.539 123.315 122.820 -0.073 0.000 1.865 82 A HA -0.209 4.114 4.320 0.004 0.000 0.217 82 A C 2.037 179.578 177.584 -0.072 0.000 1.191 82 A CA 1.857 53.827 52.037 -0.111 0.000 0.623 82 A CB -0.994 17.881 19.000 -0.210 0.000 0.826 82 A HN 0.481 nan 8.150 nan 0.000 0.444 83 H N -0.140 118.940 119.070 0.016 0.000 2.352 83 H HA -0.116 4.442 4.556 0.004 0.000 0.299 83 H C 2.024 177.368 175.328 0.027 0.000 1.097 83 H CA 1.728 57.786 56.048 0.018 0.000 1.311 83 H CB -0.434 29.335 29.762 0.013 0.000 1.377 83 H HN 0.688 nan 8.280 nan 0.000 0.504 84 E N 0.536 120.822 120.200 0.143 0.000 2.160 84 E HA -0.133 4.220 4.350 0.004 0.000 0.195 84 E C 2.223 178.887 176.600 0.107 0.000 0.991 84 E CA 0.457 56.915 56.400 0.097 0.000 0.810 84 E CB -0.123 29.614 29.700 0.062 0.000 0.742 84 E HN 0.377 nan 8.360 nan 0.000 0.466 85 L N 0.852 122.140 121.223 0.108 0.000 2.450 85 L HA -0.106 4.237 4.340 0.004 0.000 0.224 85 L C 2.129 179.122 176.870 0.205 0.000 1.149 85 L CA 0.877 55.831 54.840 0.191 0.000 0.816 85 L CB -0.287 41.863 42.059 0.151 0.000 0.932 85 L HN 0.145 nan 8.230 nan 0.000 0.449 86 S N -2.436 113.337 115.700 0.122 0.000 2.572 86 S HA 0.066 4.539 4.470 0.004 0.000 0.228 86 S C 0.724 175.354 174.600 0.050 0.000 0.963 86 S CA -0.245 57.996 58.200 0.068 0.000 0.939 86 S CB -0.375 62.863 63.200 0.064 0.000 0.804 86 S HN 0.373 nan 8.310 nan 0.000 0.480 87 T N -1.049 113.551 114.554 0.076 0.000 2.888 87 T HA 0.593 4.945 4.350 0.004 0.000 0.284 87 T C 1.196 175.939 174.700 0.073 0.000 1.017 87 T CA -0.966 61.168 62.100 0.056 0.000 1.022 87 T CB 0.827 69.728 68.868 0.054 0.000 1.013 87 T HN -0.064 nan 8.240 nan 0.000 0.465 88 I N 1.635 122.232 120.570 0.045 0.000 2.163 88 I HA -0.155 4.018 4.170 0.004 0.000 0.243 88 I C 2.729 178.893 176.117 0.077 0.000 1.085 88 I CA 1.678 63.009 61.300 0.051 0.000 1.347 88 I CB -1.017 36.998 38.000 0.024 0.000 1.044 88 I HN 0.844 nan 8.210 nan 0.000 0.408 89 E N 0.829 121.063 120.200 0.056 0.000 2.153 89 E HA -0.146 4.207 4.350 0.004 0.000 0.194 89 E C 2.065 178.697 176.600 0.053 0.000 0.988 89 E CA 1.572 58.000 56.400 0.047 0.000 0.811 89 E CB -0.656 29.062 29.700 0.031 0.000 0.746 89 E HN 0.501 nan 8.360 nan 0.000 0.466 90 G N 0.038 108.879 108.800 0.069 0.000 2.921 90 G HA2 -0.059 3.904 3.960 0.004 0.000 0.213 90 G HA3 -0.059 3.904 3.960 0.004 0.000 0.213 90 G C 0.135 175.077 174.900 0.071 0.000 1.143 90 G CA -0.470 44.665 45.100 0.058 0.000 0.764 90 G HN 0.213 nan 8.290 nan 0.000 0.542 91 Y N 3.240 123.538 120.300 -0.003 0.000 2.610 91 Y HA 0.371 4.924 4.550 0.004 0.000 0.332 91 Y C 0.328 176.218 175.900 -0.016 0.000 1.201 91 Y CA -0.574 57.518 58.100 -0.013 0.000 1.465 91 Y CB 0.776 39.225 38.460 -0.018 0.000 1.283 91 Y HN 0.101 nan 8.280 nan 0.000 0.563 92 S N 3.895 118.993 115.700 -1.004 0.000 2.547 92 S HA 0.778 5.251 4.470 0.004 0.000 0.281 92 S C -0.005 173.967 174.600 -1.047 0.000 1.118 92 S CA -0.439 57.274 58.200 -0.811 0.000 0.947 92 S CB 1.513 64.506 63.200 -0.345 0.000 1.053 92 S HN 1.016 nan 8.310 nan 0.000 0.482 93 G N 0.856 109.280 108.800 -0.626 0.000 3.229 93 G HA2 0.404 4.367 3.960 0.004 0.000 0.165 93 G HA3 0.404 4.367 3.960 0.004 0.000 0.165 93 G C -0.735 174.014 174.900 -0.253 0.000 1.753 93 G CA -0.660 44.202 45.100 -0.397 0.000 1.054 93 G HN 0.651 nan 8.290 nan 0.000 0.544 94 Y N 1.222 121.469 120.300 -0.087 0.000 2.712 94 Y HA 0.355 4.908 4.550 0.004 0.000 0.333 94 Y C 1.271 177.119 175.900 -0.086 0.000 1.225 94 Y CA 0.267 58.319 58.100 -0.080 0.000 1.499 94 Y CB 0.135 38.561 38.460 -0.056 0.000 1.288 94 Y HN 0.414 nan 8.280 nan 0.000 0.575 95 G N 1.130 109.985 108.800 0.090 0.000 2.502 95 G HA2 0.539 4.502 3.960 0.004 0.000 0.305 95 G HA3 0.539 4.502 3.960 0.004 0.000 0.305 95 G C -0.700 174.218 174.900 0.030 0.000 1.190 95 G CA -0.599 44.520 45.100 0.032 0.000 0.933 95 G HN 0.911 nan 8.290 nan 0.000 0.503 96 A N -0.205 122.624 122.820 0.016 0.000 2.567 96 A HA 0.236 4.559 4.320 0.004 0.000 0.240 96 A C 1.115 178.709 177.584 0.016 0.000 1.053 96 A CA 0.405 52.448 52.037 0.010 0.000 0.755 96 A CB 0.027 19.033 19.000 0.010 0.000 0.978 96 A HN 0.737 nan 8.150 nan 0.000 0.507 97 E N 1.183 121.387 120.200 0.007 0.000 2.268 97 E HA -0.156 4.197 4.350 0.004 0.000 0.195 97 E C 1.682 178.379 176.600 0.163 0.000 0.995 97 E CA 1.259 57.673 56.400 0.023 0.000 0.836 97 E CB 0.009 29.708 29.700 -0.001 0.000 0.763 97 E HN 0.830 nan 8.360 nan 0.000 0.491 98 Q N -0.285 119.601 119.800 0.143 0.000 2.436 98 Q HA 0.081 4.423 4.340 0.004 0.000 0.209 98 Q C 0.307 176.393 176.000 0.142 0.000 0.965 98 Q CA 0.537 56.438 55.803 0.164 0.000 0.910 98 Q CB 0.380 29.101 28.738 -0.028 0.000 0.980 98 Q HN 0.261 nan 8.270 nan 0.000 0.491 99 G N 0.057 108.926 108.800 0.116 0.000 2.587 99 G HA2 -0.017 3.946 3.960 0.004 0.000 0.686 99 G HA3 -0.017 3.946 3.960 0.004 0.000 0.686 99 G C -0.720 174.213 174.900 0.055 0.000 1.236 99 G CA -0.702 44.463 45.100 0.108 0.000 0.820 99 G HN 0.303 nan 8.290 nan 0.000 0.645 100 A N 0.868 123.719 122.820 0.051 0.000 2.567 100 A HA 0.488 4.810 4.320 0.004 0.000 0.240 100 A C 1.644 179.237 177.584 0.015 0.000 1.053 100 A CA 1.536 53.589 52.037 0.025 0.000 0.755 100 A CB 0.286 19.300 19.000 0.024 0.000 0.978 100 A HN 1.564 nan 8.150 nan 0.000 0.507 101 K N 2.482 122.882 120.400 -0.000 0.000 2.044 101 K HA -0.143 4.180 4.320 0.004 0.000 0.210 101 K C -1.004 175.590 176.600 -0.009 0.000 1.049 101 K CA 2.250 58.530 56.287 -0.011 0.000 0.927 101 K CB -0.787 31.703 32.500 -0.017 0.000 0.713 101 K HN 0.573 nan 8.250 nan 0.000 0.443 102 P HA -0.158 nan 4.420 nan 0.000 0.220 102 P C 1.211 178.512 177.300 0.001 0.000 1.148 102 P CA 0.952 64.049 63.100 -0.005 0.000 0.803 102 P CB 0.080 31.778 31.700 -0.003 0.000 0.782 103 L N -0.995 120.238 121.223 0.016 0.000 2.095 103 L HA -0.063 4.280 4.340 0.004 0.000 0.204 103 L C 2.427 179.311 176.870 0.023 0.000 1.080 103 L CA 1.355 56.216 54.840 0.036 0.000 0.759 103 L CB -0.184 41.918 42.059 0.071 0.000 0.914 103 L HN -0.117 nan 8.230 nan 0.000 0.439 104 R N -0.240 120.268 120.500 0.014 0.000 2.091 104 R HA -0.170 4.172 4.340 0.004 0.000 0.238 104 R C 2.293 178.577 176.300 -0.026 0.000 1.136 104 R CA 1.406 57.500 56.100 -0.011 0.000 0.959 104 R CB -0.492 29.789 30.300 -0.031 0.000 0.856 104 R HN 0.416 nan 8.270 nan 0.000 0.437 105 A N 1.370 124.176 122.820 -0.024 0.000 1.883 105 A HA -0.146 4.177 4.320 0.004 0.000 0.217 105 A C 2.406 179.971 177.584 -0.032 0.000 1.186 105 A CA 1.793 53.813 52.037 -0.027 0.000 0.624 105 A CB -0.704 18.280 19.000 -0.026 0.000 0.822 105 A HN 0.411 nan 8.150 nan 0.000 0.444 106 A N -0.165 122.635 122.820 -0.033 0.000 1.902 106 A HA -0.089 4.234 4.320 0.004 0.000 0.217 106 A C 2.139 179.672 177.584 -0.085 0.000 1.181 106 A CA 1.560 53.565 52.037 -0.054 0.000 0.623 106 A CB -0.627 18.356 19.000 -0.029 0.000 0.818 106 A HN 0.502 nan 8.150 nan 0.000 0.443 107 I N -0.233 120.297 120.570 -0.066 0.000 2.179 107 I HA -0.300 3.873 4.170 0.004 0.000 0.242 107 I C 3.010 179.158 176.117 0.051 0.000 1.088 107 I CA 1.126 62.368 61.300 -0.097 0.000 1.357 107 I CB -0.383 37.411 38.000 -0.343 0.000 1.051 107 I HN 0.360 nan 8.210 nan 0.000 0.409 108 A N 0.524 123.382 122.820 0.064 0.000 1.883 108 A HA -0.278 4.045 4.320 0.004 0.000 0.217 108 A C 2.273 179.928 177.584 0.117 0.000 1.186 108 A CA 2.063 54.194 52.037 0.157 0.000 0.624 108 A CB -0.487 18.539 19.000 0.043 0.000 0.822 108 A HN 0.251 nan 8.150 nan 0.000 0.444 109 K N -1.038 119.362 120.400 -0.001 0.000 2.001 109 K HA -0.040 4.283 4.320 0.004 0.000 0.208 109 K C 2.175 178.700 176.600 -0.126 0.000 1.048 109 K CA 1.963 58.221 56.287 -0.050 0.000 0.932 109 K CB -0.461 31.994 32.500 -0.075 0.000 0.715 109 K HN 0.479 nan 8.250 nan 0.000 0.437 110 T N -0.247 114.155 114.554 -0.254 0.000 2.812 110 T HA -0.027 4.325 4.350 0.004 0.000 0.264 110 T C 1.153 175.480 174.700 -0.622 0.000 1.042 110 T CA 1.210 63.005 62.100 -0.509 0.000 1.140 110 T CB -0.148 68.255 68.868 -0.774 0.000 0.870 110 T HN 0.047 nan 8.240 nan 0.000 0.445 111 F N -0.976 118.805 119.950 -0.282 0.000 2.717 111 F HA 0.331 4.861 4.527 0.004 0.000 0.295 111 F C 0.621 175.967 175.800 -0.758 0.000 1.117 111 F CA -0.454 57.209 58.000 -0.562 0.000 1.361 111 F CB 0.278 38.822 39.000 -0.760 0.000 1.112 111 F HN 0.142 nan 8.300 nan 0.000 0.594 112 Y N -0.756 119.647 120.300 0.173 0.000 2.779 112 Y HA 0.419 4.972 4.550 0.005 0.000 0.251 112 Y C 1.193 177.128 175.900 0.058 0.000 1.145 112 Y CA -1.266 56.922 58.100 0.147 0.000 1.201 112 Y CB -0.204 38.348 38.460 0.153 0.000 1.281 112 Y HN -0.115 nan 8.280 nan 0.000 0.563 113 G N 0.206 109.056 108.800 0.083 0.000 2.340 113 G HA2 0.374 4.337 3.960 0.004 0.000 0.245 113 G HA3 0.374 4.337 3.960 0.004 0.000 0.245 113 G C 1.083 176.013 174.900 0.049 0.000 1.294 113 G CA 0.591 45.716 45.100 0.042 0.000 0.896 113 G HN 0.755 nan 8.290 nan 0.000 0.522 114 G N 1.137 109.963 108.800 0.042 0.000 2.195 114 G HA2 -0.267 3.695 3.960 0.004 0.000 0.246 114 G HA3 -0.267 3.695 3.960 0.004 0.000 0.246 114 G C 0.918 175.851 174.900 0.056 0.000 0.984 114 G CA 0.441 45.563 45.100 0.038 0.000 0.633 114 G HN 0.837 nan 8.290 nan 0.000 0.525 115 L N 0.363 121.639 121.223 0.088 0.000 2.769 115 L HA 0.488 4.831 4.340 0.004 0.000 0.240 115 L C 1.887 178.775 176.870 0.030 0.000 1.163 115 L CA 0.418 55.322 54.840 0.107 0.000 0.962 115 L CB 0.216 42.416 42.059 0.235 0.000 1.258 115 L HN 0.946 nan 8.230 nan 0.000 0.513 116 G N 1.146 109.945 108.800 -0.001 0.000 2.160 116 G HA2 -0.229 3.734 3.960 0.004 0.000 0.244 116 G HA3 -0.229 3.734 3.960 0.004 0.000 0.244 116 G C 0.033 174.861 174.900 -0.119 0.000 1.022 116 G CA -0.277 44.791 45.100 -0.053 0.000 0.741 116 G HN 0.166 nan 8.290 nan 0.000 0.508 117 I N 1.274 121.776 120.570 -0.114 0.000 2.331 117 I HA 0.557 4.730 4.170 0.004 0.000 0.292 117 I C 1.156 177.215 176.117 -0.097 0.000 0.998 117 I CA -0.440 60.750 61.300 -0.183 0.000 1.267 117 I CB 0.801 38.659 38.000 -0.236 0.000 1.386 117 I HN 0.151 nan 8.210 nan 0.000 0.476 118 G N 3.967 112.701 108.800 -0.109 0.000 2.462 118 G HA2 0.306 4.269 3.960 0.004 0.000 0.319 118 G HA3 0.306 4.269 3.960 0.004 0.000 0.319 118 G C 0.414 175.266 174.900 -0.081 0.000 1.171 118 G CA -0.367 44.687 45.100 -0.077 0.000 0.920 118 G HN 0.594 nan 8.290 nan 0.000 0.499 119 D N 0.234 120.594 120.400 -0.067 0.000 2.182 119 D HA -0.125 4.517 4.640 0.004 0.000 0.201 119 D C 1.898 178.127 176.300 -0.117 0.000 0.986 119 D CA 1.417 55.373 54.000 -0.073 0.000 0.847 119 D CB 0.055 40.820 40.800 -0.058 0.000 0.942 119 D HN 0.599 nan 8.370 nan 0.000 0.467 120 D N 0.327 120.653 120.400 -0.123 0.000 2.363 120 D HA -0.113 4.530 4.640 0.004 0.000 0.220 120 D C 0.736 176.895 176.300 -0.235 0.000 0.994 120 D CA 0.420 54.316 54.000 -0.174 0.000 0.890 120 D CB -0.205 40.528 40.800 -0.113 0.000 0.906 120 D HN 0.067 nan 8.370 nan 0.000 0.530 121 D N 0.302 120.604 120.400 -0.163 0.000 2.349 121 D HA 0.034 4.677 4.640 0.004 0.000 0.215 121 D C 0.294 176.563 176.300 -0.052 0.000 1.016 121 D CA 0.126 54.072 54.000 -0.088 0.000 0.870 121 D CB 0.935 41.669 40.800 -0.111 0.000 0.917 121 D HN 0.122 nan 8.370 nan 0.000 0.524 122 V N 1.374 121.190 119.914 -0.162 0.000 2.427 122 V HA 0.277 4.400 4.120 0.004 0.000 0.286 122 V C -0.470 175.554 176.094 -0.117 0.000 1.034 122 V CA -0.569 61.733 62.300 0.003 0.000 0.893 122 V CB 1.123 32.945 31.823 -0.002 0.000 0.982 122 V HN -0.143 nan 8.190 nan 0.000 0.452 123 F N 3.303 123.420 119.950 0.278 0.000 2.445 123 F HA 0.509 5.039 4.527 0.004 0.000 0.348 123 F C 0.072 176.103 175.800 0.384 0.000 1.125 123 F CA -0.800 57.399 58.000 0.332 0.000 0.983 123 F CB 1.710 40.996 39.000 0.477 0.000 1.198 123 F HN 0.163 nan 8.300 nan 0.000 0.436 124 V N 3.458 123.650 119.914 0.464 0.000 2.530 124 V HA 0.503 4.626 4.120 0.004 0.000 0.282 124 V C 0.179 176.566 176.094 0.489 0.000 1.048 124 V CA -0.250 62.333 62.300 0.470 0.000 0.997 124 V CB 1.095 33.132 31.823 0.356 0.000 0.987 124 V HN 0.880 nan 8.190 nan 0.000 0.477 125 S N 2.270 118.233 115.700 0.437 0.000 2.806 125 S HA 0.444 4.917 4.470 0.004 0.000 0.315 125 S C 0.245 175.054 174.600 0.349 0.000 1.127 125 S CA -0.349 58.041 58.200 0.318 0.000 0.918 125 S CB 1.833 65.082 63.200 0.082 0.000 1.240 125 S HN 0.755 nan 8.310 nan 0.000 0.552 126 D N -0.601 119.969 120.400 0.283 0.000 2.336 126 D HA 0.379 5.022 4.640 0.004 0.000 0.228 126 D C 0.685 177.068 176.300 0.138 0.000 1.120 126 D CA 0.313 54.464 54.000 0.251 0.000 0.839 126 D CB -0.361 40.618 40.800 0.297 0.000 0.932 126 D HN 1.145 nan 8.370 nan 0.000 0.509 127 G N -1.234 107.623 108.800 0.095 0.000 2.312 127 G HA2 0.304 4.267 3.960 0.004 0.000 0.347 127 G HA3 0.304 4.267 3.960 0.004 0.000 0.347 127 G C 0.303 175.185 174.900 -0.030 0.000 1.564 127 G CA -0.258 44.860 45.100 0.031 0.000 0.981 127 G HN 0.214 nan 8.290 nan 0.000 0.678 128 A N 0.655 123.421 122.820 -0.091 0.000 1.968 128 A HA 0.115 4.438 4.320 0.004 0.000 0.217 128 A C 2.170 179.721 177.584 -0.054 0.000 1.169 128 A CA 2.272 54.242 52.037 -0.112 0.000 0.638 128 A CB -0.341 18.534 19.000 -0.207 0.000 0.812 128 A HN 0.900 nan 8.150 nan 0.000 0.446 129 K N -0.238 120.130 120.400 -0.054 0.000 2.032 129 K HA -0.210 4.112 4.320 0.004 0.000 0.209 129 K C 1.929 178.530 176.600 0.001 0.000 1.048 129 K CA 2.102 58.389 56.287 0.000 0.000 0.927 129 K CB -0.476 32.035 32.500 0.018 0.000 0.712 129 K HN 0.588 nan 8.250 nan 0.000 0.441 130 C N 1.002 120.286 119.300 -0.026 0.000 2.440 130 C HA -0.023 4.439 4.460 0.004 0.000 0.278 130 C C 2.155 177.110 174.990 -0.059 0.000 1.295 130 C CA 0.293 59.279 59.018 -0.054 0.000 1.738 130 C CB -0.845 26.844 27.740 -0.085 0.000 1.987 130 C HN 0.534 nan 8.230 nan 0.000 0.492 131 D N 1.225 121.602 120.400 -0.038 0.000 2.149 131 D HA -0.075 4.568 4.640 0.004 0.000 0.198 131 D C 1.918 178.257 176.300 0.065 0.000 0.990 131 D CA 1.034 55.050 54.000 0.027 0.000 0.839 131 D CB -0.358 40.466 40.800 0.040 0.000 0.948 131 D HN 0.465 nan 8.370 nan 0.000 0.460 132 I N 0.406 121.022 120.570 0.077 0.000 2.163 132 I HA -0.288 3.885 4.170 0.004 0.000 0.243 132 I C 2.359 178.545 176.117 0.114 0.000 1.085 132 I CA 0.979 62.367 61.300 0.146 0.000 1.347 132 I CB -0.128 37.979 38.000 0.179 0.000 1.044 132 I HN -0.094 nan 8.210 nan 0.000 0.408 133 S N -0.021 115.711 115.700 0.054 0.000 2.383 133 S HA -0.106 4.366 4.470 0.004 0.000 0.227 133 S C 2.049 176.665 174.600 0.026 0.000 1.026 133 S CA 1.002 59.220 58.200 0.030 0.000 0.981 133 S CB -0.193 63.001 63.200 -0.010 0.000 0.818 133 S HN 0.330 nan 8.310 nan 0.000 0.472 134 R N 0.736 121.245 120.500 0.016 0.000 2.081 134 R HA 0.031 4.373 4.340 0.004 0.000 0.235 134 R C 2.184 178.526 176.300 0.071 0.000 1.131 134 R CA 1.083 57.192 56.100 0.016 0.000 0.960 134 R CB -0.501 29.779 30.300 -0.033 0.000 0.856 134 R HN 0.334 nan 8.270 nan 0.000 0.436 135 L N 0.615 121.895 121.223 0.095 0.000 2.079 135 L HA -0.243 4.099 4.340 0.004 0.000 0.210 135 L C 2.611 179.326 176.870 -0.258 0.000 1.081 135 L CA 1.226 55.964 54.840 -0.170 0.000 0.752 135 L CB -0.370 41.569 42.059 -0.200 0.000 0.896 135 L HN 0.246 nan 8.230 nan 0.000 0.433 136 Q N -0.454 119.374 119.800 0.047 0.000 2.123 136 Q HA -0.033 4.310 4.340 0.004 0.000 0.199 136 Q C 1.203 177.262 176.000 0.099 0.000 0.966 136 Q CA 0.628 56.538 55.803 0.178 0.000 0.845 136 Q CB -0.257 28.596 28.738 0.191 0.000 0.907 136 Q HN 0.285 nan 8.270 nan 0.000 0.439 140 G N 1.051 109.986 108.800 0.224 0.000 2.685 140 G HA2 -0.048 3.915 3.960 0.004 0.000 0.387 140 G HA3 -0.048 3.915 3.960 0.004 0.000 0.387 140 G C 0.684 175.648 174.900 0.107 0.000 1.324 140 G CA 0.182 45.352 45.100 0.117 0.000 0.878 140 G HN 0.882 nan 8.290 nan 0.000 0.527 141 S N -1.071 114.666 115.700 0.062 0.000 2.489 141 S HA -0.012 4.461 4.470 0.004 0.000 0.228 141 S C 1.376 176.003 174.600 0.044 0.000 0.995 141 S CA 1.503 59.733 58.200 0.049 0.000 0.934 141 S CB -0.117 63.101 63.200 0.030 0.000 0.771 141 S HN 0.700 nan 8.310 nan 0.000 0.522 142 N N 1.274 119.998 118.700 0.040 0.000 2.280 142 N HA 0.195 4.938 4.740 0.004 0.000 0.192 142 N C 0.150 175.674 175.510 0.023 0.000 1.109 142 N CA 0.146 53.210 53.050 0.024 0.000 0.855 142 N CB 0.829 39.321 38.487 0.007 0.000 0.974 142 N HN 0.483 nan 8.380 nan 0.000 0.482 143 V N -0.953 118.984 119.914 0.038 0.000 2.904 143 V HA 0.525 4.648 4.120 0.004 0.000 0.305 143 V C 0.584 176.684 176.094 0.010 0.000 1.067 143 V CA -0.858 61.447 62.300 0.008 0.000 1.044 143 V CB 1.210 33.018 31.823 -0.025 0.000 1.050 143 V HN 0.116 nan 8.190 nan 0.000 0.475 144 T N 1.801 116.348 114.554 -0.011 0.000 2.895 144 T HA 0.787 5.140 4.350 0.004 0.000 0.283 144 T C -0.298 174.399 174.700 -0.005 0.000 1.014 144 T CA -0.488 61.615 62.100 0.006 0.000 1.037 144 T CB 1.557 70.430 68.868 0.009 0.000 1.006 144 T HN 1.279 nan 8.240 nan 0.000 0.468 145 I N -0.847 119.742 120.570 0.032 0.000 2.740 145 I HA 0.923 5.095 4.170 0.004 0.000 0.303 145 I C -0.696 175.451 176.117 0.051 0.000 1.044 145 I CA -1.646 59.691 61.300 0.062 0.000 1.064 145 I CB 1.864 39.995 38.000 0.219 0.000 1.249 145 I HN 0.897 nan 8.210 nan 0.000 0.433 146 A N 4.598 127.460 122.820 0.071 0.000 2.365 146 A HA 0.871 5.193 4.320 0.004 0.000 0.318 146 A C -0.578 177.068 177.584 0.104 0.000 1.091 146 A CA -0.495 51.577 52.037 0.059 0.000 0.763 146 A CB 1.637 20.688 19.000 0.084 0.000 1.248 146 A HN 1.252 nan 8.150 nan 0.000 0.442 147 V N -0.093 119.839 119.914 0.030 0.000 2.962 147 V HA 0.605 4.728 4.120 0.004 0.000 0.313 147 V C -0.434 175.685 176.094 0.041 0.000 1.099 147 V CA -1.031 61.311 62.300 0.070 0.000 0.971 147 V CB 1.172 33.016 31.823 0.035 0.000 1.028 147 V HN 0.955 nan 8.190 nan 0.000 0.430 148 Q N 1.219 121.036 119.800 0.029 0.000 2.395 148 Q HA 0.330 4.673 4.340 0.004 0.000 0.271 148 Q C -0.899 175.124 176.000 0.039 0.000 1.026 148 Q CA 0.570 56.356 55.803 -0.028 0.000 0.900 148 Q CB 0.529 29.168 28.738 -0.165 0.000 1.266 148 Q HN 0.874 nan 8.270 nan 0.000 0.430 149 D N 2.500 122.932 120.400 0.053 0.000 2.389 149 D HA 0.289 4.932 4.640 0.004 0.000 0.256 149 D C -2.623 173.716 176.300 0.065 0.000 1.239 149 D CA -1.986 52.095 54.000 0.136 0.000 0.925 149 D CB 1.132 42.081 40.800 0.249 0.000 1.145 149 D HN 0.143 nan 8.370 nan 0.000 0.542 150 P HA 0.382 nan 4.420 nan 0.000 0.278 150 P C -0.912 176.345 177.300 -0.072 0.000 1.258 150 P CA -0.457 62.649 63.100 0.010 0.000 0.811 150 P CB 1.446 33.095 31.700 -0.085 0.000 1.063 151 S N -0.297 115.421 115.700 0.029 0.000 2.565 151 S HA 0.292 4.765 4.470 0.004 0.000 0.269 151 S C -1.010 173.648 174.600 0.097 0.000 1.153 151 S CA -0.823 57.392 58.200 0.026 0.000 0.835 151 S CB 0.260 63.549 63.200 0.147 0.000 1.122 151 S HN 0.376 nan 8.310 nan 0.000 0.462 152 Y N 3.679 123.909 120.300 -0.116 0.000 2.916 152 Y HA 0.124 4.677 4.550 0.004 0.000 0.344 152 Y C -1.431 174.262 175.900 -0.345 0.000 1.282 152 Y CA -0.579 57.412 58.100 -0.181 0.000 1.604 152 Y CB 0.487 38.718 38.460 -0.382 0.000 1.207 152 Y HN 0.527 nan 8.280 nan 0.000 0.561 153 P HA -0.164 nan 4.420 nan 0.000 0.222 153 P C 1.069 178.199 177.300 -0.284 0.000 1.147 153 P CA 1.775 64.595 63.100 -0.466 0.000 0.790 153 P CB -0.067 31.267 31.700 -0.611 0.000 0.780 154 A N -0.599 122.021 122.820 -0.333 0.000 1.978 154 A HA -0.230 4.093 4.320 0.004 0.000 0.220 154 A C 2.003 179.524 177.584 -0.106 0.000 1.170 154 A CA 1.379 53.367 52.037 -0.081 0.000 0.636 154 A CB -1.677 17.403 19.000 0.133 0.000 0.810 154 A HN 0.083 nan 8.150 nan 0.000 0.448 155 Y N -0.270 119.936 120.300 -0.158 0.000 2.114 155 Y HA -0.155 4.398 4.550 0.004 0.000 0.284 155 Y C 2.645 178.331 175.900 -0.357 0.000 1.143 155 Y CA 0.700 58.514 58.100 -0.478 0.000 1.135 155 Y CB -1.441 36.638 38.460 -0.635 0.000 0.980 155 Y HN 0.071 nan 8.280 nan 0.000 0.499 156 V N 0.533 120.402 119.914 -0.075 0.000 2.261 156 V HA -0.281 3.841 4.120 0.004 0.000 0.246 156 V C 1.997 178.008 176.094 -0.138 0.000 1.047 156 V CA 2.298 64.549 62.300 -0.081 0.000 1.015 156 V CB -0.673 31.168 31.823 0.030 0.000 0.642 156 V HN 0.300 nan 8.190 nan 0.000 0.446 157 D N 0.285 120.619 120.400 -0.110 0.000 2.123 157 D HA -0.140 4.503 4.640 0.004 0.000 0.196 157 D C 2.429 178.648 176.300 -0.134 0.000 0.992 157 D CA 1.778 55.700 54.000 -0.130 0.000 0.833 157 D CB -0.370 40.397 40.800 -0.055 0.000 0.954 157 D HN 0.599 nan 8.370 nan 0.000 0.455 158 S N -0.493 115.143 115.700 -0.105 0.000 2.382 158 S HA -0.147 4.326 4.470 0.004 0.000 0.228 158 S C 2.098 176.669 174.600 -0.048 0.000 1.027 158 S CA 1.456 59.614 58.200 -0.069 0.000 0.991 158 S CB -0.357 62.820 63.200 -0.038 0.000 0.823 158 S HN 0.115 nan 8.310 nan 0.000 0.469 159 S N 0.887 116.548 115.700 -0.064 0.000 2.356 159 S HA -0.073 4.400 4.470 0.004 0.000 0.223 159 S C 1.856 176.413 174.600 -0.072 0.000 1.032 159 S CA 1.435 59.617 58.200 -0.030 0.000 1.005 159 S CB -0.713 62.465 63.200 -0.036 0.000 0.867 159 S HN 0.463 nan 8.310 nan 0.000 0.449 160 V N 2.225 122.033 119.914 -0.176 0.000 2.295 160 V HA -0.072 4.051 4.120 0.004 0.000 0.246 160 V C 1.690 177.717 176.094 -0.112 0.000 1.049 160 V CA 1.259 63.425 62.300 -0.223 0.000 1.024 160 V CB -0.716 30.820 31.823 -0.477 0.000 0.648 160 V HN 0.438 nan 8.190 nan 0.000 0.447 164 Q N 0.734 120.550 119.800 0.026 0.000 2.444 164 Q HA 0.146 4.489 4.340 0.004 0.000 0.206 164 Q C 1.322 177.347 176.000 0.041 0.000 0.948 164 Q CA 1.098 56.925 55.803 0.039 0.000 0.946 164 Q CB 0.517 29.288 28.738 0.055 0.000 1.027 164 Q HN 0.553 nan 8.270 nan 0.000 0.513 165 T N -4.044 110.533 114.554 0.039 0.000 2.910 165 T HA 0.689 5.042 4.350 0.004 0.000 0.287 165 T C 0.442 175.202 174.700 0.099 0.000 1.050 165 T CA -0.492 61.654 62.100 0.076 0.000 1.011 165 T CB 1.840 70.750 68.868 0.071 0.000 1.195 165 T HN 0.074 nan 8.240 nan 0.000 0.540 166 G N -0.137 108.747 108.800 0.141 0.000 2.543 166 G HA2 0.525 4.487 3.960 0.004 0.000 0.267 166 G HA3 0.525 4.487 3.960 0.004 0.000 0.267 166 G C -0.440 174.592 174.900 0.220 0.000 1.406 166 G CA -0.720 44.464 45.100 0.141 0.000 1.048 166 G HN 0.773 nan 8.290 nan 0.000 0.548 167 Q N -0.954 118.956 119.800 0.182 0.000 2.382 167 Q HA 0.196 4.539 4.340 0.004 0.000 0.229 167 Q C -0.895 175.248 176.000 0.238 0.000 1.006 167 Q CA -0.478 55.460 55.803 0.224 0.000 0.916 167 Q CB 1.425 30.244 28.738 0.135 0.000 1.235 167 Q HN 0.333 nan 8.270 nan 0.000 0.512 168 F N 2.345 122.305 119.950 0.017 0.000 2.495 168 F HA 0.044 4.573 4.527 0.004 0.000 0.365 168 F C 0.473 176.177 175.800 -0.160 0.000 1.090 168 F CA -0.233 57.591 58.000 -0.294 0.000 1.235 168 F CB 0.451 39.157 39.000 -0.490 0.000 1.119 168 F HN 0.331 nan 8.300 nan 0.000 0.562 169 N N 3.723 122.034 118.700 -0.647 0.000 2.437 169 N HA 0.068 4.810 4.740 0.004 0.000 0.259 169 N C 0.739 175.887 175.510 -0.603 0.000 0.983 169 N CA 0.186 52.975 53.050 -0.435 0.000 0.937 169 N CB 1.331 39.623 38.487 -0.324 0.000 1.122 169 N HN 0.777 nan 8.380 nan 0.000 0.499 170 T N -0.011 114.405 114.554 -0.230 0.000 3.055 170 T HA -0.021 4.332 4.350 0.004 0.000 0.265 170 T C 0.796 175.430 174.700 -0.110 0.000 1.111 170 T CA 0.736 62.789 62.100 -0.078 0.000 1.118 170 T CB 0.136 69.044 68.868 0.067 0.000 0.909 170 T HN 0.279 nan 8.240 nan 0.000 0.501 171 D N 1.677 121.995 120.400 -0.136 0.000 2.149 171 D HA -0.023 4.619 4.640 0.004 0.000 0.201 171 D C 2.169 178.389 176.300 -0.134 0.000 0.972 171 D CA 1.313 55.250 54.000 -0.105 0.000 0.835 171 D CB -0.010 40.738 40.800 -0.087 0.000 0.966 171 D HN 0.560 nan 8.370 nan 0.000 0.476 172 V N -2.917 116.867 119.914 -0.216 0.000 3.643 172 V HA 0.168 4.290 4.120 0.004 0.000 0.280 172 V C 0.246 176.145 176.094 -0.325 0.000 1.351 172 V CA -0.250 61.909 62.300 -0.235 0.000 1.073 172 V CB 0.108 31.793 31.823 -0.231 0.000 0.863 172 V HN -0.065 nan 8.190 nan 0.000 0.436 173 Q N 0.525 120.063 119.800 -0.436 0.000 2.468 173 Q HA -0.194 4.148 4.340 0.004 0.000 0.289 173 Q C -0.245 175.324 176.000 -0.718 0.000 1.299 173 Q CA 1.199 56.707 55.803 -0.492 0.000 0.838 173 Q CB -1.584 27.122 28.738 -0.053 0.000 1.195 173 Q HN 0.860 nan 8.270 nan 0.000 0.456 174 K N -0.186 119.589 120.400 -1.041 0.000 2.469 174 K HA 0.512 4.834 4.320 0.004 0.000 0.254 174 K C -0.825 175.448 176.600 -0.545 0.000 0.939 174 K CA -0.757 55.108 56.287 -0.703 0.000 0.812 174 K CB 1.258 33.346 32.500 -0.686 0.000 1.301 174 K HN -0.072 nan 8.250 nan 0.000 0.433 175 Y N 0.424 120.822 120.300 0.163 0.000 2.319 175 Y HA 0.200 4.752 4.550 0.004 0.000 0.328 175 Y C 1.339 177.341 175.900 0.170 0.000 1.133 175 Y CA 0.117 58.342 58.100 0.209 0.000 1.265 175 Y CB 0.895 39.533 38.460 0.297 0.000 1.218 175 Y HN 0.721 nan 8.280 nan 0.000 0.508 176 G N 1.924 110.863 108.800 0.231 0.000 2.559 176 G HA2 0.064 4.027 3.960 0.004 0.000 0.235 176 G HA3 0.064 4.027 3.960 0.004 0.000 0.235 176 G C 0.422 175.427 174.900 0.175 0.000 1.266 176 G CA 0.164 45.357 45.100 0.155 0.000 0.847 176 G HN 0.948 nan 8.290 nan 0.000 0.583 177 N N -1.765 117.015 118.700 0.133 0.000 2.936 177 N HA -0.196 4.547 4.740 0.004 0.000 0.236 177 N C 0.097 175.668 175.510 0.102 0.000 0.930 177 N CA 1.166 54.279 53.050 0.104 0.000 0.966 177 N CB -1.342 37.196 38.487 0.085 0.000 1.090 177 N HN 0.546 nan 8.380 nan 0.000 0.592 178 I N 0.874 121.529 120.570 0.141 0.000 2.385 178 I HA 0.176 4.349 4.170 0.004 0.000 0.294 178 I C 0.560 176.722 176.117 0.075 0.000 0.988 178 I CA -0.639 60.683 61.300 0.038 0.000 1.265 178 I CB 1.442 39.366 38.000 -0.127 0.000 1.388 178 I HN 0.065 nan 8.210 nan 0.000 0.480 179 E N 6.076 126.290 120.200 0.023 0.000 1.996 179 E HA 0.223 4.576 4.350 0.004 0.000 0.280 179 E C -1.317 175.309 176.600 0.044 0.000 1.092 179 E CA 0.009 56.459 56.400 0.083 0.000 0.862 179 E CB 0.229 29.975 29.700 0.078 0.000 1.066 179 E HN 0.216 nan 8.360 nan 0.000 0.396 183 C N 3.151 122.424 119.300 -0.044 0.000 2.316 183 C HA 0.686 5.148 4.460 0.004 0.000 0.324 183 C C 0.053 174.958 174.990 -0.142 0.000 1.226 183 C CA -0.392 58.589 59.018 -0.061 0.000 1.450 183 C CB 0.779 28.523 27.740 0.007 0.000 2.123 183 C HN 0.768 nan 8.230 nan 0.000 0.454 184 T N 0.582 114.882 114.554 -0.424 0.000 2.883 184 T HA 0.504 4.856 4.350 0.004 0.000 0.296 184 T C -2.418 171.552 174.700 -1.217 0.000 1.117 184 T CA -1.557 60.179 62.100 -0.608 0.000 1.006 184 T CB 1.893 70.600 68.868 -0.269 0.000 1.191 184 T HN 0.105 nan 8.240 nan 0.000 0.508 185 P HA -0.094 nan 4.420 nan 0.000 0.217 185 P C 0.981 178.014 177.300 -0.444 0.000 1.151 185 P CA 1.234 63.808 63.100 -0.876 0.000 0.849 185 P CB 0.036 31.494 31.700 -0.403 0.000 0.787 186 E N -0.976 119.046 120.200 -0.297 0.000 2.347 186 E HA -0.108 4.244 4.350 0.004 0.000 0.196 186 E C 0.952 177.469 176.600 -0.138 0.000 1.008 186 E CA 0.922 57.231 56.400 -0.152 0.000 0.852 186 E CB -0.687 28.958 29.700 -0.092 0.000 0.783 186 E HN 0.464 nan 8.360 nan 0.000 0.505 187 N N -1.199 117.380 118.700 -0.201 0.000 2.235 187 N HA 0.138 4.880 4.740 0.004 0.000 0.231 187 N C 0.693 176.156 175.510 -0.079 0.000 1.177 187 N CA 0.331 53.317 53.050 -0.108 0.000 0.874 187 N CB 0.651 39.091 38.487 -0.077 0.000 1.097 187 N HN 0.038 nan 8.380 nan 0.000 0.518 188 G N 0.219 108.913 108.800 -0.175 0.000 2.198 188 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 188 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 188 G C 0.107 175.077 174.900 0.116 0.000 1.025 188 G CA 0.052 45.138 45.100 -0.024 0.000 0.769 188 G HN 0.363 nan 8.290 nan 0.000 0.507 189 F N -3.433 116.504 119.950 -0.021 0.000 3.069 189 F HA -0.174 4.355 4.527 0.004 0.000 0.285 189 F C 0.612 176.451 175.800 0.064 0.000 0.827 189 F CA 1.362 59.329 58.000 -0.055 0.000 1.108 189 F CB -2.007 36.913 39.000 -0.133 0.000 1.252 189 F HN 0.612 nan 8.300 nan 0.000 0.483 190 F N 1.866 121.853 119.950 0.062 0.000 2.520 190 F HA 0.724 5.254 4.527 0.005 0.000 0.322 190 F C -2.510 173.312 175.800 0.037 0.000 1.103 190 F CA -3.167 54.893 58.000 0.100 0.000 0.926 190 F CB 1.467 40.531 39.000 0.106 0.000 1.154 190 F HN -0.359 nan 8.300 nan 0.000 0.453 191 P HA 0.027 nan 4.420 nan 0.000 0.269 191 P C -1.115 175.963 177.300 -0.370 0.000 1.215 191 P CA 0.044 62.874 63.100 -0.451 0.000 0.780 191 P CB 0.502 31.893 31.700 -0.516 0.000 0.898 192 D N 2.255 122.538 120.400 -0.195 0.000 2.422 192 D HA 0.056 4.698 4.640 0.004 0.000 0.227 192 D C 1.064 177.258 176.300 -0.177 0.000 1.190 192 D CA 0.067 53.996 54.000 -0.119 0.000 0.905 192 D CB -0.065 40.700 40.800 -0.057 0.000 1.034 192 D HN 0.229 nan 8.370 nan 0.000 0.507 193 L N 2.595 123.672 121.223 -0.244 0.000 2.265 193 L HA -0.182 4.161 4.340 0.004 0.000 0.215 193 L C 2.380 179.153 176.870 -0.162 0.000 1.117 193 L CA 1.082 55.673 54.840 -0.415 0.000 0.782 193 L CB -0.388 41.328 42.059 -0.571 0.000 0.914 193 L HN 0.387 nan 8.230 nan 0.000 0.441 194 S N -1.616 114.061 115.700 -0.038 0.000 2.474 194 S HA -0.129 4.343 4.470 0.004 0.000 0.235 194 S C 1.749 176.372 174.600 0.038 0.000 0.997 194 S CA 1.143 59.367 58.200 0.039 0.000 0.949 194 S CB -0.606 62.614 63.200 0.033 0.000 0.766 194 S HN 0.566 nan 8.310 nan 0.000 0.517 195 T N -1.173 113.381 114.554 -0.001 0.000 3.069 195 T HA 0.403 4.755 4.350 0.004 0.000 0.252 195 T C 0.170 174.884 174.700 0.022 0.000 1.053 195 T CA -0.368 61.738 62.100 0.010 0.000 0.964 195 T CB -0.065 68.796 68.868 -0.011 0.000 1.005 195 T HN 0.137 nan 8.240 nan 0.000 0.532 196 V N 2.068 122.000 119.914 0.030 0.000 2.394 196 V HA 0.693 4.815 4.120 0.004 0.000 0.282 196 V C 1.158 177.382 176.094 0.216 0.000 1.031 196 V CA -0.918 61.425 62.300 0.072 0.000 0.881 196 V CB 1.001 32.781 31.823 -0.072 0.000 0.982 196 V HN 0.562 nan 8.190 nan 0.000 0.451 197 G N 3.743 112.637 108.800 0.156 0.000 2.569 197 G HA2 0.283 4.246 3.960 0.004 0.000 0.249 197 G HA3 0.283 4.246 3.960 0.004 0.000 0.249 197 G C 0.005 174.988 174.900 0.138 0.000 1.216 197 G CA -0.453 44.724 45.100 0.127 0.000 0.845 197 G HN 0.631 nan 8.290 nan 0.000 0.568 198 R N -0.039 120.490 120.500 0.049 0.000 2.491 198 R HA 0.292 4.635 4.340 0.004 0.000 0.283 198 R C 0.172 176.469 176.300 -0.005 0.000 1.072 198 R CA 0.399 56.481 56.100 -0.029 0.000 1.048 198 R CB 0.302 30.549 30.300 -0.087 0.000 0.983 198 R HN 0.696 nan 8.270 nan 0.000 0.450 199 T N -0.926 113.616 114.554 -0.020 0.000 2.864 199 T HA 0.249 4.601 4.350 0.004 0.000 0.289 199 T C 0.423 175.079 174.700 -0.073 0.000 1.082 199 T CA -0.944 61.141 62.100 -0.025 0.000 1.009 199 T CB 1.568 70.437 68.868 0.003 0.000 1.234 199 T HN 0.436 nan 8.240 nan 0.000 0.526 200 D N -0.064 120.283 120.400 -0.089 0.000 2.137 200 D HA 0.096 4.738 4.640 0.004 0.000 0.202 200 D C 0.646 176.810 176.300 -0.226 0.000 0.970 200 D CA 1.110 55.027 54.000 -0.138 0.000 0.837 200 D CB 0.190 40.909 40.800 -0.134 0.000 0.981 200 D HN 0.408 nan 8.370 nan 0.000 0.475 201 I N 1.069 121.484 120.570 -0.258 0.000 2.530 201 I HA 0.365 4.537 4.170 0.004 0.000 0.297 201 I C -0.036 175.926 176.117 -0.259 0.000 1.011 201 I CA -0.776 60.281 61.300 -0.406 0.000 1.107 201 I CB 1.968 39.578 38.000 -0.650 0.000 1.285 201 I HN -0.205 nan 8.210 nan 0.000 0.436 202 I N 5.129 125.529 120.570 -0.283 0.000 2.420 202 I HA 0.303 4.476 4.170 0.004 0.000 0.282 202 I C -0.799 175.198 176.117 -0.200 0.000 1.019 202 I CA -0.370 60.865 61.300 -0.107 0.000 1.130 202 I CB 1.099 39.122 38.000 0.039 0.000 1.262 202 I HN 0.231 nan 8.210 nan 0.000 0.454 203 F N 6.365 126.261 119.950 -0.091 0.000 2.438 203 F HA 0.370 4.899 4.527 0.004 0.000 0.356 203 F C -0.189 175.544 175.800 -0.112 0.000 1.099 203 F CA -0.082 57.769 58.000 -0.247 0.000 1.185 203 F CB 0.610 39.241 39.000 -0.614 0.000 1.115 203 F HN 0.280 nan 8.300 nan 0.000 0.526 204 F N 4.370 124.281 119.950 -0.066 0.000 2.562 204 F HA 0.468 4.997 4.527 0.004 0.000 0.319 204 F C -1.098 174.629 175.800 -0.123 0.000 1.154 204 F CA -1.154 56.835 58.000 -0.018 0.000 0.931 204 F CB 0.946 39.992 39.000 0.076 0.000 1.198 204 F HN 0.486 nan 8.300 nan 0.000 0.444 205 C N 4.921 123.960 119.300 -0.436 0.000 2.322 205 C HA 0.858 5.321 4.460 0.004 0.000 0.324 205 C C -0.700 174.067 174.990 -0.372 0.000 1.284 205 C CA -0.106 58.728 59.018 -0.307 0.000 1.606 205 C CB 0.118 27.816 27.740 -0.070 0.000 2.251 205 C HN 0.828 nan 8.230 nan 0.000 0.502 206 S N 6.558 122.079 115.700 -0.298 0.000 2.649 206 S HA 0.586 5.058 4.470 0.004 0.000 0.274 206 S C -3.008 171.587 174.600 -0.007 0.000 1.176 206 S CA -0.643 57.514 58.200 -0.072 0.000 0.988 206 S CB 1.578 64.906 63.200 0.213 0.000 1.071 206 S HN 0.671 nan 8.310 nan 0.000 0.478 207 P HA 0.120 nan 4.420 nan 0.000 0.265 207 P C -0.614 176.656 177.300 -0.050 0.000 1.193 207 P CA 0.042 63.143 63.100 0.002 0.000 0.765 207 P CB 0.187 31.882 31.700 -0.009 0.000 0.823 208 N N 2.680 121.291 118.700 -0.148 0.000 2.518 208 N HA 0.051 4.794 4.740 0.004 0.000 0.266 208 N C -0.245 175.137 175.510 -0.213 0.000 1.196 208 N CA -0.210 52.706 53.050 -0.223 0.000 0.947 208 N CB 0.160 38.447 38.487 -0.333 0.000 1.098 208 N HN 0.224 nan 8.380 nan 0.000 0.450 209 N N 3.025 121.580 118.700 -0.241 0.000 2.444 209 N HA 0.375 5.117 4.740 0.004 0.000 0.262 209 N C -2.258 172.876 175.510 -0.627 0.000 0.974 209 N CA -2.233 50.526 53.050 -0.486 0.000 0.933 209 N CB 1.663 39.982 38.487 -0.280 0.000 1.137 209 N HN 0.453 nan 8.380 nan 0.000 0.498 210 P HA 0.099 nan 4.420 nan 0.000 0.264 210 P C 0.745 177.303 177.300 -1.237 0.000 1.259 210 P CA 0.372 62.603 63.100 -1.448 0.000 0.841 210 P CB 0.241 30.646 31.700 -2.158 0.000 1.232 211 T N -4.274 109.475 114.554 -1.340 0.000 3.035 211 T HA 0.159 4.511 4.350 0.004 0.000 0.268 211 T C 1.734 175.995 174.700 -0.731 0.000 1.109 211 T CA 1.210 62.412 62.100 -1.496 0.000 1.119 211 T CB -1.239 66.765 68.868 -1.440 0.000 0.900 211 T HN 0.191 nan 8.240 nan 0.000 0.503 212 G N 1.386 109.944 108.800 -0.403 0.000 2.184 212 G HA2 -0.125 3.837 3.960 0.004 0.000 0.264 212 G HA3 -0.125 3.837 3.960 0.004 0.000 0.264 212 G C 0.328 175.039 174.900 -0.314 0.000 0.975 212 G CA 0.060 44.929 45.100 -0.384 0.000 0.642 212 G HN 1.320 nan 8.290 nan 0.000 0.536 213 A N 0.178 122.800 122.820 -0.331 0.000 2.492 213 A HA 0.735 5.058 4.320 0.004 0.000 0.254 213 A C 0.746 178.295 177.584 -0.059 0.000 1.091 213 A CA 1.087 53.024 52.037 -0.166 0.000 0.768 213 A CB 0.452 19.388 19.000 -0.106 0.000 1.028 213 A HN 2.050 nan 8.150 nan 0.000 0.498 214 A N 2.863 125.684 122.820 0.002 0.000 2.260 214 A HA 0.668 4.990 4.320 0.004 0.000 0.314 214 A C 0.649 178.299 177.584 0.110 0.000 1.257 214 A CA 0.076 52.154 52.037 0.068 0.000 0.871 214 A CB 0.251 19.286 19.000 0.058 0.000 1.166 214 A HN 2.041 nan 8.150 nan 0.000 0.522 215 A N 2.731 125.669 122.820 0.196 0.000 2.498 215 A HA 0.517 4.840 4.320 0.004 0.000 0.239 215 A C 1.064 178.664 177.584 0.026 0.000 1.068 215 A CA 0.543 52.662 52.037 0.137 0.000 0.766 215 A CB -0.358 18.817 19.000 0.290 0.000 1.003 215 A HN 1.455 nan 8.150 nan 0.000 0.497 216 T N -0.207 114.296 114.554 -0.086 0.000 2.816 216 T HA 0.287 4.640 4.350 0.004 0.000 0.282 216 T C 1.237 175.880 174.700 -0.095 0.000 0.993 216 T CA -0.025 62.030 62.100 -0.075 0.000 0.994 216 T CB 0.674 69.483 68.868 -0.097 0.000 1.025 216 T HN 0.710 nan 8.240 nan 0.000 0.529 217 R N 0.178 120.640 120.500 -0.064 0.000 2.105 217 R HA -0.136 4.207 4.340 0.004 0.000 0.239 217 R C 1.993 178.235 176.300 -0.097 0.000 1.135 217 R CA 1.732 57.792 56.100 -0.066 0.000 0.967 217 R CB -0.318 29.958 30.300 -0.039 0.000 0.861 217 R HN 0.759 nan 8.270 nan 0.000 0.442 218 E N 0.467 120.603 120.200 -0.107 0.000 2.077 218 E HA -0.188 4.164 4.350 0.004 0.000 0.193 218 E C 2.059 178.544 176.600 -0.192 0.000 0.989 218 E CA 1.451 57.781 56.400 -0.116 0.000 0.800 218 E CB -0.109 29.532 29.700 -0.098 0.000 0.746 218 E HN 0.442 nan 8.360 nan 0.000 0.452 219 Q N -0.375 119.225 119.800 -0.334 0.000 2.084 219 Q HA -0.112 4.231 4.340 0.004 0.000 0.202 219 Q C 1.777 177.522 176.000 -0.425 0.000 0.978 219 Q CA 0.789 56.183 55.803 -0.681 0.000 0.844 219 Q CB -0.054 27.911 28.738 -1.289 0.000 0.898 219 Q HN 0.164 nan 8.270 nan 0.000 0.426 220 L N 0.095 121.156 121.223 -0.270 0.000 2.141 220 L HA -0.114 4.229 4.340 0.004 0.000 0.209 220 L C 2.184 178.972 176.870 -0.137 0.000 1.094 220 L CA 1.718 56.445 54.840 -0.189 0.000 0.763 220 L CB -1.153 40.812 42.059 -0.157 0.000 0.908 220 L HN 0.226 nan 8.230 nan 0.000 0.437 221 T N -0.890 113.598 114.554 -0.110 0.000 2.684 221 T HA -0.240 4.113 4.350 0.004 0.000 0.267 221 T C 1.854 176.536 174.700 -0.030 0.000 1.036 221 T CA 1.393 63.454 62.100 -0.065 0.000 1.148 221 T CB -0.115 68.721 68.868 -0.053 0.000 0.863 221 T HN 0.400 nan 8.240 nan 0.000 0.436 222 Q N 0.197 119.984 119.800 -0.021 0.000 2.096 222 Q HA -0.090 4.252 4.340 0.004 0.000 0.204 222 Q C 2.381 178.438 176.000 0.095 0.000 0.982 222 Q CA 1.133 56.966 55.803 0.050 0.000 0.850 222 Q CB -0.427 28.364 28.738 0.088 0.000 0.901 222 Q HN 0.310 nan 8.270 nan 0.000 0.422 223 L N 0.333 121.597 121.223 0.069 0.000 1.989 223 L HA -0.196 4.147 4.340 0.004 0.000 0.211 223 L C 2.188 179.090 176.870 0.053 0.000 1.071 223 L CA 1.559 56.414 54.840 0.026 0.000 0.749 223 L CB -0.574 41.386 42.059 -0.166 0.000 0.890 223 L HN 0.007 nan 8.230 nan 0.000 0.431 224 V N -0.324 119.580 119.914 -0.017 0.000 2.332 224 V HA -0.314 3.808 4.120 0.004 0.000 0.248 224 V C 2.513 178.621 176.094 0.024 0.000 1.055 224 V CA 2.119 64.408 62.300 -0.018 0.000 1.038 224 V CB -0.683 31.107 31.823 -0.055 0.000 0.651 224 V HN 0.518 nan 8.190 nan 0.000 0.450 225 E N -0.698 119.530 120.200 0.046 0.000 2.077 225 E HA -0.248 4.104 4.350 0.004 0.000 0.193 225 E C 2.042 178.695 176.600 0.089 0.000 0.989 225 E CA 1.627 58.059 56.400 0.054 0.000 0.800 225 E CB -0.261 29.473 29.700 0.056 0.000 0.746 225 E HN 0.612 nan 8.360 nan 0.000 0.452 226 F N 1.575 121.510 119.950 -0.025 0.000 2.069 226 F HA -0.259 4.271 4.527 0.005 0.000 0.298 226 F C 2.242 178.019 175.800 -0.039 0.000 1.113 226 F CA 1.694 59.678 58.000 -0.026 0.000 1.214 226 F CB -0.452 38.534 39.000 -0.024 0.000 0.978 226 F HN -0.043 nan 8.300 nan 0.000 0.474 227 A N -0.032 122.800 122.820 0.020 0.000 1.883 227 A HA -0.274 4.049 4.320 0.004 0.000 0.217 227 A C 2.282 179.785 177.584 -0.136 0.000 1.186 227 A CA 2.062 54.038 52.037 -0.101 0.000 0.624 227 A CB -0.940 18.048 19.000 -0.021 0.000 0.822 227 A HN 0.495 nan 8.150 nan 0.000 0.444 228 K N 0.223 120.575 120.400 -0.079 0.000 2.057 228 K HA -0.218 4.105 4.320 0.004 0.000 0.207 228 K C 2.138 178.682 176.600 -0.094 0.000 1.049 228 K CA 1.951 58.196 56.287 -0.070 0.000 0.931 228 K CB -0.176 32.301 32.500 -0.037 0.000 0.714 228 K HN 0.572 nan 8.250 nan 0.000 0.440 229 K N -0.268 120.062 120.400 -0.116 0.000 2.155 229 K HA -0.068 4.255 4.320 0.004 0.000 0.203 229 K C 1.287 177.777 176.600 -0.183 0.000 1.052 229 K CA 1.678 57.889 56.287 -0.126 0.000 0.948 229 K CB 0.008 32.447 32.500 -0.101 0.000 0.728 229 K HN 0.029 nan 8.250 nan 0.000 0.448 230 N N 0.448 118.969 118.700 -0.298 0.000 2.412 230 N HA 0.062 4.804 4.740 0.004 0.000 0.184 230 N C 0.276 175.668 175.510 -0.197 0.000 1.101 230 N CA 1.002 53.867 53.050 -0.308 0.000 0.881 230 N CB 0.611 38.777 38.487 -0.536 0.000 0.969 230 N HN 0.515 nan 8.380 nan 0.000 0.459 231 G N 0.376 109.083 108.800 -0.154 0.000 2.295 231 G HA2 -0.264 3.699 3.960 0.004 0.000 0.287 231 G HA3 -0.264 3.699 3.960 0.004 0.000 0.287 231 G C -0.204 174.629 174.900 -0.110 0.000 1.055 231 G CA 0.512 45.550 45.100 -0.102 0.000 0.922 231 G HN 0.296 nan 8.290 nan 0.000 0.503 232 S N -1.061 114.553 115.700 -0.143 0.000 2.687 232 S HA 0.744 5.217 4.470 0.004 0.000 0.283 232 S C 0.496 175.014 174.600 -0.136 0.000 1.170 232 S CA -0.576 57.538 58.200 -0.145 0.000 1.008 232 S CB 1.603 64.712 63.200 -0.153 0.000 1.026 232 S HN 0.376 nan 8.310 nan 0.000 0.541 233 I N 1.793 122.253 120.570 -0.184 0.000 2.336 233 I HA 0.366 4.539 4.170 0.004 0.000 0.292 233 I C -0.691 175.300 176.117 -0.210 0.000 0.991 233 I CA -0.388 60.798 61.300 -0.190 0.000 1.227 233 I CB 1.003 38.860 38.000 -0.240 0.000 1.366 233 I HN 0.428 nan 8.210 nan 0.000 0.466 234 I N 6.748 127.234 120.570 -0.141 0.000 2.342 234 I HA 0.206 4.379 4.170 0.004 0.000 0.291 234 I C -0.344 175.693 176.117 -0.132 0.000 1.010 234 I CA -0.568 60.660 61.300 -0.121 0.000 1.308 234 I CB 1.359 39.324 38.000 -0.059 0.000 1.400 234 I HN 0.189 nan 8.210 nan 0.000 0.488 235 V N 7.465 127.249 119.914 -0.217 0.000 2.311 235 V HA 0.154 4.277 4.120 0.004 0.000 0.275 235 V C -0.637 175.461 176.094 0.007 0.000 1.022 235 V CA -0.610 61.595 62.300 -0.158 0.000 0.830 235 V CB 0.592 32.186 31.823 -0.383 0.000 1.012 235 V HN 0.432 nan 8.190 nan 0.000 0.452 236 Y N 3.949 124.209 120.300 -0.066 0.000 2.367 236 Y HA 0.456 5.009 4.550 0.004 0.000 0.342 236 Y C 0.133 176.041 175.900 0.013 0.000 0.979 236 Y CA -0.778 57.325 58.100 0.004 0.000 1.161 236 Y CB 1.088 39.504 38.460 -0.073 0.000 1.155 236 Y HN 0.650 nan 8.280 nan 0.000 0.503 237 D N 3.524 123.763 120.400 -0.268 0.000 2.412 237 D HA 0.135 4.777 4.640 0.004 0.000 0.224 237 D C -0.157 175.953 176.300 -0.317 0.000 1.093 237 D CA -0.168 53.719 54.000 -0.188 0.000 0.850 237 D CB 0.912 41.694 40.800 -0.031 0.000 1.046 237 D HN 0.551 nan 8.370 nan 0.000 0.507 238 S N 2.102 117.679 115.700 -0.204 0.000 2.574 238 S HA 0.307 4.780 4.470 0.004 0.000 0.242 238 S C 1.668 176.214 174.600 -0.091 0.000 0.982 238 S CA -0.002 58.139 58.200 -0.098 0.000 0.977 238 S CB 0.621 63.901 63.200 0.133 0.000 0.814 238 S HN 0.378 nan 8.310 nan 0.000 0.464 239 A N 1.083 123.763 122.820 -0.234 0.000 1.997 239 A HA -0.084 4.238 4.320 0.004 0.000 0.221 239 A C 1.275 178.557 177.584 -0.503 0.000 1.172 239 A CA 1.325 53.075 52.037 -0.478 0.000 0.645 239 A CB -0.837 17.804 19.000 -0.599 0.000 0.813 239 A HN 0.704 nan 8.150 nan 0.000 0.454 240 Y N -0.881 119.439 120.300 0.034 0.000 2.607 240 Y HA 0.557 5.109 4.550 0.004 0.000 0.266 240 Y C 1.399 177.521 175.900 0.369 0.000 1.178 240 Y CA -0.517 57.730 58.100 0.246 0.000 1.226 240 Y CB -0.452 38.064 38.460 0.094 0.000 1.144 240 Y HN 0.374 nan 8.280 nan 0.000 0.528 246 D N 2.899 123.317 120.400 0.030 0.000 2.390 246 D HA 0.179 4.822 4.640 0.004 0.000 0.236 246 D C -0.170 176.149 176.300 0.032 0.000 1.189 246 D CA 0.434 54.451 54.000 0.028 0.000 0.887 246 D CB 0.290 41.105 40.800 0.026 0.000 1.198 246 D HN 0.150 nan 8.370 nan 0.000 0.444 247 D N 1.073 121.488 120.400 0.026 0.000 2.608 247 D HA 0.056 4.699 4.640 0.004 0.000 0.224 247 D C -0.830 175.485 176.300 0.026 0.000 1.123 247 D CA -0.168 53.847 54.000 0.025 0.000 1.030 247 D CB -0.871 39.940 40.800 0.018 0.000 1.093 247 D HN 0.226 nan 8.370 nan 0.000 0.497 248 N N 1.432 120.154 118.700 0.037 0.000 2.335 248 N HA 0.473 5.216 4.740 0.004 0.000 0.304 248 N C -2.541 173.004 175.510 0.059 0.000 1.135 248 N CA -1.804 51.271 53.050 0.042 0.000 0.817 248 N CB 1.501 40.021 38.487 0.055 0.000 1.294 248 N HN 0.050 nan 8.380 nan 0.000 0.497 249 P HA 0.078 nan 4.420 nan 0.000 0.265 249 P C -0.167 177.207 177.300 0.123 0.000 1.193 249 P CA 0.141 63.281 63.100 0.066 0.000 0.765 249 P CB 0.788 32.504 31.700 0.026 0.000 0.823 250 R N 0.325 120.904 120.500 0.131 0.000 2.254 250 R HA 0.161 4.503 4.340 0.004 0.000 0.195 250 R C 0.679 177.132 176.300 0.255 0.000 0.957 250 R CA 0.416 56.627 56.100 0.185 0.000 1.024 250 R CB 0.299 30.684 30.300 0.142 0.000 0.952 250 R HN 0.393 nan 8.270 nan 0.000 0.484 251 S N -0.166 115.642 115.700 0.180 0.000 2.526 251 S HA 0.206 4.679 4.470 0.004 0.000 0.293 251 S C 0.513 174.989 174.600 -0.207 0.000 1.092 251 S CA -0.718 57.572 58.200 0.150 0.000 0.980 251 S CB 1.583 65.001 63.200 0.362 0.000 1.048 251 S HN 0.093 nan 8.310 nan 0.000 0.483 252 I N 4.084 124.190 120.570 -0.773 0.000 2.423 252 I HA 0.024 4.197 4.170 0.004 0.000 0.254 252 I C 0.906 176.691 176.117 -0.553 0.000 1.151 252 I CA 1.549 62.252 61.300 -0.995 0.000 1.421 252 I CB -0.417 36.734 38.000 -1.415 0.000 1.079 252 I HN 0.735 nan 8.210 nan 0.000 0.431 253 F N 0.745 120.649 119.950 -0.076 0.000 2.699 253 F HA 0.007 4.537 4.527 0.004 0.000 0.298 253 F C 2.193 177.996 175.800 0.004 0.000 1.154 253 F CA 0.523 58.515 58.000 -0.014 0.000 1.457 253 F CB -0.989 38.039 39.000 0.048 0.000 1.106 253 F HN 0.192 nan 8.300 nan 0.000 0.585 254 E N 0.170 120.431 120.200 0.103 0.000 2.338 254 E HA -0.100 4.253 4.350 0.004 0.000 0.197 254 E C 0.343 176.953 176.600 0.016 0.000 1.007 254 E CA 0.427 56.864 56.400 0.063 0.000 0.849 254 E CB 0.082 29.806 29.700 0.040 0.000 0.774 254 E HN 0.184 nan 8.360 nan 0.000 0.506 255 I N 2.516 123.072 120.570 -0.023 0.000 2.312 255 I HA 0.183 4.356 4.170 0.004 0.000 0.291 255 I C -2.316 173.800 176.117 -0.002 0.000 1.031 255 I CA -3.233 58.045 61.300 -0.037 0.000 1.293 255 I CB 0.192 38.136 38.000 -0.092 0.000 1.403 255 I HN -0.322 nan 8.210 nan 0.000 0.484 256 P HA 0.194 nan 4.420 nan 0.000 0.264 256 P C 0.943 178.248 177.300 0.008 0.000 1.193 256 P CA 0.686 63.794 63.100 0.014 0.000 0.763 256 P CB 0.697 32.401 31.700 0.007 0.000 0.810 257 G N 2.800 111.611 108.800 0.018 0.000 2.232 257 G HA2 -0.305 3.658 3.960 0.004 0.000 0.226 257 G HA3 -0.305 3.658 3.960 0.004 0.000 0.226 257 G C 1.197 176.108 174.900 0.018 0.000 0.996 257 G CA 0.343 45.450 45.100 0.011 0.000 0.626 257 G HN 0.644 nan 8.290 nan 0.000 0.509 258 A N 1.152 123.992 122.820 0.032 0.000 2.019 258 A HA 0.105 4.427 4.320 0.004 0.000 0.219 258 A C 2.071 179.743 177.584 0.146 0.000 1.164 258 A CA 2.249 54.305 52.037 0.033 0.000 0.644 258 A CB -0.387 18.593 19.000 -0.033 0.000 0.805 258 A HN 0.955 nan 8.150 nan 0.000 0.449 259 E N 0.510 120.815 120.200 0.175 0.000 2.418 259 E HA -0.172 4.180 4.350 0.004 0.000 0.197 259 E C 1.040 177.674 176.600 0.057 0.000 1.026 259 E CA 1.329 57.813 56.400 0.139 0.000 0.862 259 E CB -0.321 29.398 29.700 0.032 0.000 0.799 259 E HN 0.758 nan 8.360 nan 0.000 0.518 260 E N 0.259 120.479 120.200 0.033 0.000 2.452 260 E HA 0.010 4.363 4.350 0.004 0.000 0.197 260 E C 1.469 178.062 176.600 -0.011 0.000 1.022 260 E CA 0.706 57.107 56.400 0.001 0.000 0.890 260 E CB 0.881 30.576 29.700 -0.007 0.000 0.918 260 E HN 0.298 nan 8.360 nan 0.000 0.496 261 V N -4.341 115.572 119.914 -0.003 0.000 3.392 261 V HA 0.560 4.682 4.120 0.004 0.000 0.294 261 V C 0.289 176.361 176.094 -0.037 0.000 1.561 261 V CA -0.083 62.197 62.300 -0.034 0.000 1.056 261 V CB 0.513 32.309 31.823 -0.046 0.000 0.882 261 V HN 0.055 nan 8.190 nan 0.000 0.440 265 T N 1.688 116.255 114.554 0.021 0.000 2.887 265 T HA 0.951 5.304 4.350 0.004 0.000 0.288 265 T C -1.249 173.272 174.700 -0.298 0.000 1.021 265 T CA 0.344 62.372 62.100 -0.120 0.000 1.000 265 T CB 1.424 70.245 68.868 -0.078 0.000 1.034 265 T HN 0.691 nan 8.240 nan 0.000 0.467 266 A N 2.138 124.574 122.820 -0.641 0.000 2.557 266 A HA 0.888 5.211 4.320 0.004 0.000 0.292 266 A C -0.807 176.141 177.584 -1.061 0.000 1.139 266 A CA -0.592 50.883 52.037 -0.936 0.000 0.665 266 A CB 1.424 19.645 19.000 -1.298 0.000 1.285 266 A HN 1.109 nan 8.150 nan 0.000 0.433 267 S N -1.576 113.521 115.700 -1.005 0.000 2.550 267 S HA 0.634 5.107 4.470 0.004 0.000 0.270 267 S C -0.905 173.367 174.600 -0.546 0.000 1.145 267 S CA -0.403 57.433 58.200 -0.607 0.000 0.852 267 S CB 0.664 63.623 63.200 -0.402 0.000 1.119 267 S HN 0.785 nan 8.310 nan 0.000 0.465 268 F N 2.000 121.908 119.950 -0.070 0.000 2.811 268 F HA 0.173 4.703 4.527 0.004 0.000 0.301 268 F C 2.426 178.161 175.800 -0.108 0.000 1.151 268 F CA 0.325 58.313 58.000 -0.019 0.000 1.412 268 F CB 0.048 39.003 39.000 -0.075 0.000 1.113 268 F HN 0.550 nan 8.300 nan 0.000 0.579 269 S N 0.052 115.752 115.700 0.000 0.000 2.365 269 S HA -0.184 4.288 4.470 0.004 0.000 0.225 269 S C 1.943 176.504 174.600 -0.064 0.000 1.039 269 S CA 1.367 59.574 58.200 0.011 0.000 1.033 269 S CB -0.110 63.023 63.200 -0.111 0.000 0.887 269 S HN 0.237 nan 8.310 nan 0.000 0.447 270 K N -0.328 119.926 120.400 -0.243 0.000 2.374 270 K HA 0.209 4.532 4.320 0.004 0.000 0.196 270 K C 0.798 177.601 176.600 0.339 0.000 1.023 270 K CA 0.282 56.533 56.287 -0.061 0.000 1.103 270 K CB 0.052 32.482 32.500 -0.117 0.000 0.848 270 K HN 0.417 nan 8.250 nan 0.000 0.528 271 Y N 0.091 120.509 120.300 0.196 0.000 2.353 271 Y HA 0.223 4.776 4.550 0.005 0.000 0.294 271 Y C 1.978 177.988 175.900 0.184 0.000 1.135 271 Y CA 0.118 58.323 58.100 0.176 0.000 1.176 271 Y CB -0.301 38.218 38.460 0.098 0.000 1.124 271 Y HN -0.043 nan 8.280 nan 0.000 0.537 272 A N -1.092 121.903 122.820 0.291 0.000 2.431 272 A HA 0.524 4.846 4.320 0.004 0.000 0.239 272 A C 1.641 179.402 177.584 0.294 0.000 1.230 272 A CA 0.501 52.632 52.037 0.157 0.000 0.928 272 A CB -0.528 18.281 19.000 -0.318 0.000 1.006 272 A HN 0.532 nan 8.150 nan 0.000 0.520 273 G N -1.225 107.758 108.800 0.305 0.000 2.160 273 G HA2 -0.253 3.710 3.960 0.004 0.000 0.244 273 G HA3 -0.253 3.710 3.960 0.004 0.000 0.244 273 G C 0.204 175.320 174.900 0.360 0.000 1.022 273 G CA 0.298 45.564 45.100 0.276 0.000 0.741 273 G HN 0.320 nan 8.290 nan 0.000 0.508 274 F N 1.832 121.831 119.950 0.082 0.000 2.795 274 F HA 0.099 4.629 4.527 0.005 0.000 0.303 274 F C 2.685 178.498 175.800 0.021 0.000 1.186 274 F CA 1.028 59.071 58.000 0.071 0.000 1.415 274 F CB -0.595 38.487 39.000 0.137 0.000 1.106 274 F HN 0.348 nan 8.300 nan 0.000 0.558 275 T N -3.255 111.371 114.554 0.119 0.000 2.737 275 T HA -0.173 4.180 4.350 0.004 0.000 0.269 275 T C 2.290 176.993 174.700 0.005 0.000 1.040 275 T CA 1.506 63.614 62.100 0.013 0.000 1.142 275 T CB -0.689 68.140 68.868 -0.066 0.000 0.861 275 T HN 0.326 nan 8.240 nan 0.000 0.456 276 G N -0.196 108.601 108.800 -0.004 0.000 2.887 276 G HA2 0.283 4.245 3.960 0.004 0.000 0.211 276 G HA3 0.283 4.245 3.960 0.004 0.000 0.211 276 G C 1.406 176.265 174.900 -0.070 0.000 1.152 276 G CA 0.248 45.332 45.100 -0.027 0.000 0.769 276 G HN 0.473 nan 8.290 nan 0.000 0.541 277 V N 0.042 119.871 119.914 -0.141 0.000 2.446 277 V HA 0.176 4.298 4.120 0.004 0.000 0.244 277 V C 0.940 176.929 176.094 -0.175 0.000 1.039 277 V CA 0.410 62.527 62.300 -0.305 0.000 1.045 277 V CB -0.436 30.864 31.823 -0.872 0.000 0.681 277 V HN 0.416 nan 8.190 nan 0.000 0.459 278 R N -0.326 120.155 120.500 -0.031 0.000 2.154 278 R HA -0.047 4.296 4.340 0.004 0.000 0.366 278 R C -1.178 175.236 176.300 0.189 0.000 1.051 278 R CA 0.252 56.404 56.100 0.087 0.000 0.678 278 R CB -1.778 28.561 30.300 0.065 0.000 2.221 278 R HN 0.444 nan 8.270 nan 0.000 0.470 279 L N 0.383 121.804 121.223 0.331 0.000 2.588 279 L HA 0.762 5.105 4.340 0.004 0.000 0.263 279 L C 0.078 177.233 176.870 0.475 0.000 0.935 279 L CA -0.098 55.003 54.840 0.434 0.000 0.891 279 L CB 2.118 44.493 42.059 0.527 0.000 1.318 279 L HN 0.606 nan 8.230 nan 0.000 0.409 280 G N 2.082 111.114 108.800 0.387 0.000 3.086 280 G HA2 0.747 4.709 3.960 0.004 0.000 0.282 280 G HA3 0.747 4.709 3.960 0.004 0.000 0.282 280 G C -2.319 172.864 174.900 0.471 0.000 1.343 280 G CA -0.282 44.964 45.100 0.244 0.000 0.895 280 G HN 0.849 nan 8.290 nan 0.000 0.557 281 W N -1.818 119.591 121.300 0.181 0.000 3.146 281 W HA 0.739 5.401 4.660 0.004 0.000 0.319 281 W C -1.241 175.388 176.519 0.184 0.000 1.258 281 W CA -1.109 56.371 57.345 0.226 0.000 1.189 281 W CB 0.909 30.525 29.460 0.260 0.000 1.412 281 W HN 0.580 nan 8.180 nan 0.000 0.567 282 T N 1.944 116.761 114.554 0.438 0.000 2.863 282 T HA 0.617 4.970 4.350 0.004 0.000 0.285 282 T C -1.282 173.674 174.700 0.428 0.000 1.009 282 T CA -0.623 61.634 62.100 0.261 0.000 0.989 282 T CB 1.818 70.685 68.868 -0.001 0.000 1.004 282 T HN 0.426 nan 8.240 nan 0.000 0.455 283 V N 4.179 124.280 119.914 0.312 0.000 2.448 283 V HA 0.568 4.691 4.120 0.004 0.000 0.295 283 V C -0.490 175.710 176.094 0.178 0.000 1.025 283 V CA -0.729 61.714 62.300 0.239 0.000 0.859 283 V CB 1.330 33.194 31.823 0.067 0.000 0.988 283 V HN 0.765 nan 8.190 nan 0.000 0.431 284 I N 7.205 127.871 120.570 0.160 0.000 2.439 284 I HA 0.411 4.583 4.170 0.004 0.000 0.285 284 I C -2.400 173.729 176.117 0.020 0.000 1.021 284 I CA -1.880 59.467 61.300 0.078 0.000 1.091 284 I CB 2.690 40.692 38.000 0.003 0.000 1.242 284 I HN 0.436 nan 8.210 nan 0.000 0.439 285 P HA 0.211 nan 4.420 nan 0.000 0.274 285 P C -0.046 177.211 177.300 -0.072 0.000 1.246 285 P CA -0.438 62.569 63.100 -0.154 0.000 0.795 285 P CB 1.279 32.854 31.700 -0.210 0.000 1.006 286 K N 0.449 120.800 120.400 -0.082 0.000 2.217 286 K HA -0.060 4.263 4.320 0.004 0.000 0.202 286 K C 1.542 178.107 176.600 -0.057 0.000 1.051 286 K CA 1.272 57.524 56.287 -0.059 0.000 0.952 286 K CB -0.071 32.392 32.500 -0.061 0.000 0.736 286 K HN 0.406 nan 8.250 nan 0.000 0.453 287 K N 0.615 120.983 120.400 -0.054 0.000 2.444 287 K HA 0.029 4.352 4.320 0.004 0.000 0.193 287 K C -0.091 176.486 176.600 -0.039 0.000 1.024 287 K CA -0.104 56.158 56.287 -0.041 0.000 1.077 287 K CB 0.196 32.676 32.500 -0.032 0.000 0.833 287 K HN -0.036 nan 8.250 nan 0.000 0.517 288 L N 2.221 123.416 121.223 -0.046 0.000 2.325 288 L HA 0.240 4.583 4.340 0.004 0.000 0.284 288 L C -0.937 175.872 176.870 -0.100 0.000 1.089 288 L CA 0.195 54.998 54.840 -0.063 0.000 0.836 288 L CB 0.113 42.137 42.059 -0.058 0.000 1.184 288 L HN -0.038 nan 8.230 nan 0.000 0.444 289 L N 4.897 126.068 121.223 -0.088 0.000 2.370 289 L HA 0.456 4.799 4.340 0.004 0.000 0.266 289 L C -0.665 176.187 176.870 -0.031 0.000 1.002 289 L CA -1.015 53.794 54.840 -0.051 0.000 0.818 289 L CB 1.628 43.692 42.059 0.009 0.000 1.325 289 L HN 0.352 nan 8.230 nan 0.000 0.418 290 Y N 0.084 120.450 120.300 0.111 0.000 2.258 290 Y HA -0.064 4.489 4.550 0.005 0.000 0.345 290 Y C 1.839 177.781 175.900 0.070 0.000 1.303 290 Y CA 0.462 58.623 58.100 0.102 0.000 1.537 290 Y CB 0.697 39.248 38.460 0.152 0.000 1.383 290 Y HN 0.715 nan 8.280 nan 0.000 0.606 291 S N -0.716 115.132 115.700 0.247 0.000 2.469 291 S HA -0.181 4.292 4.470 0.004 0.000 0.238 291 S C 0.876 175.542 174.600 0.111 0.000 0.998 291 S CA 1.354 59.629 58.200 0.126 0.000 0.957 291 S CB -0.491 62.757 63.200 0.079 0.000 0.764 291 S HN 0.784 nan 8.310 nan 0.000 0.514 292 D N -0.183 120.305 120.400 0.148 0.000 2.340 292 D HA 0.291 4.934 4.640 0.004 0.000 0.217 292 D C 1.373 177.767 176.300 0.157 0.000 1.081 292 D CA 0.462 54.538 54.000 0.126 0.000 0.842 292 D CB -0.460 40.401 40.800 0.103 0.000 0.934 292 D HN 0.544 nan 8.370 nan 0.000 0.511 293 G N -0.030 108.872 108.800 0.170 0.000 2.199 293 G HA2 -0.290 3.673 3.960 0.004 0.000 0.254 293 G HA3 -0.290 3.673 3.960 0.004 0.000 0.254 293 G C -0.047 174.950 174.900 0.161 0.000 0.982 293 G CA -0.042 45.137 45.100 0.132 0.000 0.632 293 G HN 0.395 nan 8.290 nan 0.000 0.529 294 F N 3.473 123.506 119.950 0.139 0.000 2.504 294 F HA 0.521 5.050 4.527 0.004 0.000 0.369 294 F C -1.637 174.261 175.800 0.163 0.000 1.082 294 F CA -1.892 56.206 58.000 0.163 0.000 1.216 294 F CB 0.957 40.082 39.000 0.208 0.000 1.108 294 F HN -0.052 nan 8.300 nan 0.000 0.554 295 P HA 0.034 nan 4.420 nan 0.000 0.276 295 P C 0.685 177.968 177.300 -0.028 0.000 1.235 295 P CA -0.035 62.947 63.100 -0.197 0.000 0.772 295 P CB 1.097 32.644 31.700 -0.256 0.000 0.871 296 V N 3.479 123.338 119.914 -0.091 0.000 2.392 296 V HA -0.295 3.828 4.120 0.004 0.000 0.249 296 V C 2.393 178.519 176.094 0.052 0.000 1.059 296 V CA 2.665 64.894 62.300 -0.118 0.000 1.051 296 V CB -1.576 30.044 31.823 -0.338 0.000 0.658 296 V HN 0.637 nan 8.190 nan 0.000 0.455 297 A N -0.558 122.282 122.820 0.033 0.000 2.024 297 A HA -0.241 4.082 4.320 0.004 0.000 0.220 297 A C 2.318 180.031 177.584 0.214 0.000 1.164 297 A CA 1.858 53.971 52.037 0.127 0.000 0.643 297 A CB -0.415 18.715 19.000 0.216 0.000 0.806 297 A HN 0.548 nan 8.150 nan 0.000 0.451 298 K N -0.622 119.878 120.400 0.167 0.000 2.097 298 K HA -0.122 4.201 4.320 0.004 0.000 0.205 298 K C 1.291 178.097 176.600 0.343 0.000 1.050 298 K CA 1.313 57.731 56.287 0.219 0.000 0.938 298 K CB -0.166 32.365 32.500 0.053 0.000 0.718 298 K HN 0.366 nan 8.250 nan 0.000 0.442 299 D N 0.286 120.952 120.400 0.443 0.000 2.144 299 D HA -0.131 4.511 4.640 0.004 0.000 0.200 299 D C 1.570 177.981 176.300 0.185 0.000 0.978 299 D CA 0.750 54.943 54.000 0.322 0.000 0.833 299 D CB -0.138 40.880 40.800 0.363 0.000 0.961 299 D HN 0.028 nan 8.370 nan 0.000 0.470 300 F N 1.611 121.536 119.950 -0.042 0.000 2.134 300 F HA -0.153 4.377 4.527 0.004 0.000 0.299 300 F C 2.043 177.753 175.800 -0.150 0.000 1.097 300 F CA 1.176 59.039 58.000 -0.227 0.000 1.264 300 F CB -0.459 38.212 39.000 -0.547 0.000 1.001 300 F HN -0.114 nan 8.300 nan 0.000 0.479 301 N N 0.020 118.749 118.700 0.049 0.000 2.084 301 N HA -0.246 4.496 4.740 0.004 0.000 0.190 301 N C 2.047 177.585 175.510 0.047 0.000 1.030 301 N CA 1.340 54.495 53.050 0.175 0.000 0.849 301 N CB -0.208 38.483 38.487 0.341 0.000 1.012 301 N HN 0.023 nan 8.380 nan 0.000 0.423 302 R N 0.644 121.180 120.500 0.059 0.000 2.096 302 R HA -0.031 4.312 4.340 0.004 0.000 0.240 302 R C 1.888 178.164 176.300 -0.040 0.000 1.139 302 R CA 1.308 57.425 56.100 0.027 0.000 0.952 302 R CB -0.861 29.473 30.300 0.056 0.000 0.854 302 R HN 0.318 nan 8.270 nan 0.000 0.436 303 I N 0.316 120.821 120.570 -0.107 0.000 2.208 303 I HA -0.248 3.924 4.170 0.004 0.000 0.245 303 I C 2.085 178.087 176.117 -0.192 0.000 1.097 303 I CA 1.203 62.405 61.300 -0.164 0.000 1.363 303 I CB -0.844 37.012 38.000 -0.239 0.000 1.051 303 I HN 0.155 nan 8.210 nan 0.000 0.413 304 I N 0.434 120.823 120.570 -0.302 0.000 2.394 304 I HA -0.240 3.932 4.170 0.004 0.000 0.251 304 I C 2.599 178.739 176.117 0.038 0.000 1.136 304 I CA 1.175 62.385 61.300 -0.151 0.000 1.425 304 I CB -0.604 37.271 38.000 -0.208 0.000 1.079 304 I HN 0.228 nan 8.210 nan 0.000 0.425 305 C N -1.000 118.299 119.300 -0.001 0.000 2.485 305 C HA -0.018 4.444 4.460 0.004 0.000 0.277 305 C C 2.797 177.776 174.990 -0.020 0.000 1.376 305 C CA 1.250 60.266 59.018 -0.003 0.000 1.759 305 C CB -1.086 26.657 27.740 0.004 0.000 1.970 305 C HN 0.615 nan 8.230 nan 0.000 0.509 306 T N -2.783 111.762 114.554 -0.015 0.000 3.023 306 T HA 0.013 4.366 4.350 0.004 0.000 0.249 306 T C 1.117 175.819 174.700 0.003 0.000 1.050 306 T CA 1.071 63.162 62.100 -0.015 0.000 1.088 306 T CB -0.184 68.675 68.868 -0.016 0.000 0.946 306 T HN 0.514 nan 8.240 nan 0.000 0.480 307 C N 1.159 120.473 119.300 0.024 0.000 3.183 307 C HA 0.638 5.100 4.460 0.004 0.000 0.285 307 C C -0.362 174.722 174.990 0.158 0.000 1.313 307 C CA -1.046 58.003 59.018 0.051 0.000 1.711 307 C CB -1.595 26.151 27.740 0.010 0.000 2.135 307 C HN 0.575 nan 8.230 nan 0.000 0.651 308 F N 0.926 120.844 119.950 -0.054 0.000 2.654 308 F HA 0.475 5.005 4.527 0.004 0.000 0.308 308 F C -0.377 175.406 175.800 -0.029 0.000 1.108 308 F CA -0.854 57.127 58.000 -0.033 0.000 0.957 308 F CB 1.146 40.119 39.000 -0.044 0.000 1.309 308 F HN -0.238 nan 8.300 nan 0.000 0.446 309 N N 1.769 120.094 118.700 -0.624 0.000 2.241 309 N HA 0.410 5.152 4.740 0.004 0.000 0.238 309 N C -0.277 174.832 175.510 -0.669 0.000 1.244 309 N CA 0.757 53.516 53.050 -0.486 0.000 0.880 309 N CB 1.078 39.442 38.487 -0.204 0.000 1.179 309 N HN 1.069 nan 8.380 nan 0.000 0.513 310 G N 0.199 108.116 108.800 -1.472 0.000 2.662 310 G HA2 0.092 4.054 3.960 0.004 0.000 0.686 310 G HA3 0.092 4.054 3.960 0.004 0.000 0.686 310 G C -0.373 174.233 174.900 -0.491 0.000 1.271 310 G CA -0.535 44.091 45.100 -0.790 0.000 0.816 310 G HN 0.347 nan 8.290 nan 0.000 0.608 311 A N 0.550 123.418 122.820 0.079 0.000 2.466 311 A HA 0.722 5.044 4.320 0.004 0.000 0.238 311 A C 1.363 178.983 177.584 0.060 0.000 1.074 311 A CA 1.293 53.445 52.037 0.191 0.000 0.774 311 A CB 0.435 19.597 19.000 0.270 0.000 1.015 311 A HN 2.466 nan 8.150 nan 0.000 0.498 312 S N 0.622 116.357 115.700 0.059 0.000 2.558 312 S HA -0.026 4.447 4.470 0.004 0.000 0.293 312 S C 1.490 176.096 174.600 0.010 0.000 1.292 312 S CA 0.072 58.280 58.200 0.013 0.000 1.063 312 S CB -0.134 63.067 63.200 0.002 0.000 0.831 312 S HN 0.868 nan 8.310 nan 0.000 0.499 313 N N 6.090 124.780 118.700 -0.017 0.000 2.137 313 N HA -0.190 4.552 4.740 0.004 0.000 0.190 313 N C 1.474 176.973 175.510 -0.019 0.000 1.017 313 N CA 2.101 55.136 53.050 -0.024 0.000 0.859 313 N CB -0.696 37.754 38.487 -0.061 0.000 1.002 313 N HN 0.721 nan 8.380 nan 0.000 0.428 314 I N 0.153 120.705 120.570 -0.030 0.000 2.252 314 I HA -0.158 4.014 4.170 0.004 0.000 0.245 314 I C 1.957 178.050 176.117 -0.040 0.000 1.102 314 I CA 0.900 62.176 61.300 -0.040 0.000 1.385 314 I CB -0.302 37.663 38.000 -0.059 0.000 1.064 314 I HN 0.099 nan 8.210 nan 0.000 0.414 315 S N 0.197 115.872 115.700 -0.042 0.000 2.382 315 S HA -0.218 4.255 4.470 0.004 0.000 0.228 315 S C 1.968 176.609 174.600 0.069 0.000 1.027 315 S CA 1.263 59.440 58.200 -0.039 0.000 0.991 315 S CB -0.244 62.949 63.200 -0.011 0.000 0.823 315 S HN 0.464 nan 8.310 nan 0.000 0.469 316 Q N 0.513 120.355 119.800 0.069 0.000 2.119 316 Q HA -0.016 4.326 4.340 0.004 0.000 0.201 316 Q C 2.499 178.529 176.000 0.049 0.000 0.972 316 Q CA 1.297 57.150 55.803 0.083 0.000 0.847 316 Q CB -0.318 28.465 28.738 0.075 0.000 0.903 316 Q HN 0.601 nan 8.270 nan 0.000 0.433 317 A N 0.782 123.619 122.820 0.030 0.000 1.930 317 A HA -0.081 4.242 4.320 0.004 0.000 0.217 317 A C 2.232 179.836 177.584 0.034 0.000 1.175 317 A CA 1.520 53.569 52.037 0.021 0.000 0.627 317 A CB -0.965 18.039 19.000 0.008 0.000 0.815 317 A HN 0.472 nan 8.150 nan 0.000 0.443 318 G N -0.407 108.432 108.800 0.066 0.000 2.421 318 G HA2 0.016 3.978 3.960 0.004 0.000 0.216 318 G HA3 0.016 3.978 3.960 0.004 0.000 0.216 318 G C 1.746 176.690 174.900 0.074 0.000 1.171 318 G CA 1.357 46.552 45.100 0.159 0.000 0.775 318 G HN 0.764 nan 8.290 nan 0.000 0.543 319 A N 0.455 123.258 122.820 -0.029 0.000 1.933 319 A HA 0.096 4.418 4.320 0.004 0.000 0.218 319 A C 2.319 179.777 177.584 -0.210 0.000 1.175 319 A CA 1.263 53.016 52.037 -0.474 0.000 0.628 319 A CB -0.413 18.366 19.000 -0.370 0.000 0.814 319 A HN 0.335 nan 8.150 nan 0.000 0.444 320 L N -0.455 120.737 121.223 -0.053 0.000 2.046 320 L HA -0.162 4.181 4.340 0.004 0.000 0.208 320 L C 2.753 179.616 176.870 -0.010 0.000 1.077 320 L CA 2.098 56.933 54.840 -0.009 0.000 0.747 320 L CB -1.085 40.979 42.059 0.007 0.000 0.896 320 L HN 0.436 nan 8.230 nan 0.000 0.432 321 A N -1.172 121.643 122.820 -0.009 0.000 2.019 321 A HA -0.219 4.103 4.320 0.004 0.000 0.219 321 A C 2.413 179.997 177.584 0.000 0.000 1.164 321 A CA 1.547 53.587 52.037 0.004 0.000 0.644 321 A CB -1.050 17.965 19.000 0.024 0.000 0.805 321 A HN 0.612 nan 8.150 nan 0.000 0.449 322 C N -0.721 118.561 119.300 -0.031 0.000 2.422 322 C HA 0.038 4.501 4.460 0.004 0.000 0.279 322 C C 1.468 176.500 174.990 0.070 0.000 1.305 322 C CA 0.244 59.273 59.018 0.018 0.000 1.757 322 C CB -1.281 26.460 27.740 0.001 0.000 1.962 322 C HN 0.522 nan 8.230 nan 0.000 0.499 323 L N 2.218 123.473 121.223 0.053 0.000 2.648 323 L HA 0.232 4.575 4.340 0.004 0.000 0.238 323 L C 0.458 177.307 176.870 -0.035 0.000 1.316 323 L CA 0.215 55.059 54.840 0.006 0.000 1.241 323 L CB -1.155 40.908 42.059 0.007 0.000 1.499 323 L HN 0.484 nan 8.230 nan 0.000 0.411 324 T N -4.705 109.833 114.554 -0.027 0.000 2.843 324 T HA 0.416 4.769 4.350 0.004 0.000 0.302 324 T C -2.401 172.281 174.700 -0.031 0.000 1.232 324 T CA -1.606 60.477 62.100 -0.029 0.000 1.009 324 T CB 2.314 71.174 68.868 -0.013 0.000 1.254 324 T HN -0.228 nan 8.240 nan 0.000 0.504 325 P HA -0.112 nan 4.420 nan 0.000 0.215 325 P C 1.369 178.657 177.300 -0.019 0.000 1.157 325 P CA 1.226 64.305 63.100 -0.034 0.000 0.874 325 P CB 0.185 31.866 31.700 -0.031 0.000 0.790 326 E N -0.804 119.392 120.200 -0.008 0.000 2.072 326 E HA -0.116 4.236 4.350 0.004 0.000 0.191 326 E C 2.202 178.811 176.600 0.016 0.000 0.985 326 E CA 1.230 57.632 56.400 0.004 0.000 0.801 326 E CB -0.837 28.868 29.700 0.008 0.000 0.750 326 E HN 0.142 nan 8.360 nan 0.000 0.452 327 G N 1.074 109.884 108.800 0.017 0.000 2.421 327 G HA2 -0.231 3.732 3.960 0.004 0.000 0.216 327 G HA3 -0.231 3.732 3.960 0.004 0.000 0.216 327 G C 1.438 176.363 174.900 0.043 0.000 1.171 327 G CA 0.487 45.606 45.100 0.033 0.000 0.775 327 G HN 0.168 nan 8.290 nan 0.000 0.543 328 L N 0.827 122.062 121.223 0.020 0.000 2.093 328 L HA 0.037 4.380 4.340 0.004 0.000 0.208 328 L C 2.592 179.481 176.870 0.033 0.000 1.085 328 L CA 1.740 56.589 54.840 0.015 0.000 0.755 328 L CB -0.889 41.148 42.059 -0.038 0.000 0.904 328 L HN 0.485 nan 8.230 nan 0.000 0.435 329 E N -0.203 120.008 120.200 0.020 0.000 2.072 329 E HA -0.093 4.260 4.350 0.004 0.000 0.191 329 E C 1.263 177.912 176.600 0.081 0.000 0.985 329 E CA 0.688 57.109 56.400 0.035 0.000 0.801 329 E CB 0.102 29.808 29.700 0.010 0.000 0.750 329 E HN 0.405 nan 8.360 nan 0.000 0.452 333 K N 1.274 121.716 120.400 0.070 0.000 2.057 333 K HA 0.012 4.335 4.320 0.004 0.000 0.206 333 K C 1.978 178.582 176.600 0.006 0.000 1.050 333 K CA 1.712 58.019 56.287 0.033 0.000 0.935 333 K CB 0.104 32.642 32.500 0.064 0.000 0.715 333 K HN 0.075 nan 8.250 nan 0.000 0.439 334 V N 1.093 121.022 119.914 0.025 0.000 2.261 334 V HA -0.253 3.869 4.120 0.004 0.000 0.246 334 V C 2.176 178.318 176.094 0.080 0.000 1.047 334 V CA 1.849 64.165 62.300 0.027 0.000 1.015 334 V CB -0.349 31.543 31.823 0.115 0.000 0.642 334 V HN 0.312 nan 8.190 nan 0.000 0.446 335 I N 0.731 121.355 120.570 0.090 0.000 2.208 335 I HA -0.223 3.950 4.170 0.004 0.000 0.245 335 I C 2.563 178.707 176.117 0.044 0.000 1.097 335 I CA 1.824 63.150 61.300 0.045 0.000 1.363 335 I CB -0.845 36.960 38.000 -0.325 0.000 1.051 335 I HN 0.422 nan 8.210 nan 0.000 0.413 336 G N 0.344 109.084 108.800 -0.100 0.000 2.442 336 G HA2 -0.326 3.637 3.960 0.004 0.000 0.219 336 G HA3 -0.326 3.637 3.960 0.004 0.000 0.219 336 G C 1.589 176.506 174.900 0.027 0.000 1.141 336 G CA 0.640 45.682 45.100 -0.096 0.000 0.763 336 G HN 0.375 nan 8.290 nan 0.000 0.554 337 F N 0.662 120.552 119.950 -0.100 0.000 2.102 337 F HA -0.066 4.463 4.527 0.003 0.000 0.298 337 F C 2.390 178.182 175.800 -0.014 0.000 1.105 337 F CA 1.134 59.068 58.000 -0.111 0.000 1.239 337 F CB -0.236 38.617 39.000 -0.245 0.000 0.991 337 F HN 0.169 nan 8.300 nan 0.000 0.474 338 Y N 0.768 121.113 120.300 0.076 0.000 2.293 338 Y HA -0.068 4.485 4.550 0.005 0.000 0.291 338 Y C 2.335 178.186 175.900 -0.081 0.000 1.137 338 Y CA 1.106 59.188 58.100 -0.029 0.000 1.202 338 Y CB -0.949 37.682 38.460 0.285 0.000 0.990 338 Y HN 0.072 nan 8.280 nan 0.000 0.537 339 K N -0.135 120.362 120.400 0.162 0.000 2.097 339 K HA -0.217 4.106 4.320 0.004 0.000 0.206 339 K C 1.978 178.561 176.600 -0.028 0.000 1.049 339 K CA 1.600 57.928 56.287 0.069 0.000 0.933 339 K CB -0.029 32.520 32.500 0.081 0.000 0.717 339 K HN 0.160 nan 8.250 nan 0.000 0.442 340 E N 1.175 121.329 120.200 -0.078 0.000 2.158 340 E HA -0.120 4.233 4.350 0.004 0.000 0.191 340 E C 1.471 177.991 176.600 -0.133 0.000 0.982 340 E CA 1.151 57.494 56.400 -0.095 0.000 0.823 340 E CB -0.024 29.623 29.700 -0.089 0.000 0.766 340 E HN 0.144 nan 8.360 nan 0.000 0.468 341 N N -0.101 118.460 118.700 -0.232 0.000 2.061 341 N HA -0.192 4.550 4.740 0.004 0.000 0.193 341 N C 1.813 177.275 175.510 -0.080 0.000 1.030 341 N CA 2.041 54.986 53.050 -0.175 0.000 0.856 341 N CB -1.106 37.267 38.487 -0.191 0.000 1.023 341 N HN 0.431 nan 8.380 nan 0.000 0.424 342 T N 0.512 115.015 114.554 -0.086 0.000 2.788 342 T HA -0.087 4.265 4.350 0.004 0.000 0.268 342 T C 1.573 176.252 174.700 -0.034 0.000 1.044 342 T CA 1.217 63.273 62.100 -0.073 0.000 1.139 342 T CB -0.152 68.625 68.868 -0.152 0.000 0.867 342 T HN 0.085 nan 8.240 nan 0.000 0.454 343 N N 1.432 120.110 118.700 -0.035 0.000 2.104 343 N HA -0.026 4.717 4.740 0.004 0.000 0.190 343 N C 1.954 177.463 175.510 -0.001 0.000 1.024 343 N CA 1.587 54.627 53.050 -0.017 0.000 0.853 343 N CB -0.538 37.937 38.487 -0.020 0.000 1.008 343 N HN 0.518 nan 8.380 nan 0.000 0.424 344 I N 0.917 121.484 120.570 -0.006 0.000 2.163 344 I HA -0.245 3.928 4.170 0.004 0.000 0.243 344 I C 2.013 178.154 176.117 0.040 0.000 1.085 344 I CA 1.003 62.308 61.300 0.008 0.000 1.347 344 I CB -0.248 37.751 38.000 -0.002 0.000 1.044 344 I HN 0.043 nan 8.210 nan 0.000 0.408 345 I N 0.521 121.134 120.570 0.072 0.000 2.202 345 I HA -0.281 3.892 4.170 0.004 0.000 0.242 345 I C 2.475 178.710 176.117 0.196 0.000 1.091 345 I CA 1.522 62.921 61.300 0.165 0.000 1.368 345 I CB -0.295 37.833 38.000 0.213 0.000 1.058 345 I HN 0.125 nan 8.210 nan 0.000 0.410 346 I N 0.878 121.516 120.570 0.113 0.000 2.118 346 I HA -0.354 3.819 4.170 0.004 0.000 0.241 346 I C 2.123 178.286 176.117 0.077 0.000 1.070 346 I CA 1.629 62.981 61.300 0.086 0.000 1.327 346 I CB -0.542 37.470 38.000 0.019 0.000 1.034 346 I HN 0.246 nan 8.210 nan 0.000 0.405 347 D N 0.306 120.730 120.400 0.041 0.000 2.144 347 D HA -0.144 4.499 4.640 0.004 0.000 0.199 347 D C 2.213 178.520 176.300 0.012 0.000 0.984 347 D CA 1.561 55.572 54.000 0.020 0.000 0.834 347 D CB -0.492 40.313 40.800 0.008 0.000 0.955 347 D HN 0.298 nan 8.370 nan 0.000 0.465 348 T N 0.337 114.890 114.554 -0.002 0.000 2.622 348 T HA -0.163 4.189 4.350 0.004 0.000 0.266 348 T C 1.805 176.421 174.700 -0.140 0.000 1.047 348 T CA 1.012 63.058 62.100 -0.091 0.000 1.159 348 T CB -0.540 68.241 68.868 -0.146 0.000 0.863 348 T HN 0.091 nan 8.240 nan 0.000 0.422 349 F N 1.688 121.635 119.950 -0.005 0.000 2.186 349 F HA -0.069 4.461 4.527 0.004 0.000 0.299 349 F C 2.938 178.733 175.800 -0.008 0.000 1.090 349 F CA 1.318 59.288 58.000 -0.051 0.000 1.307 349 F CB -1.167 37.729 39.000 -0.173 0.000 1.019 349 F HN 0.262 nan 8.300 nan 0.000 0.489 350 T N -2.606 112.021 114.554 0.122 0.000 2.777 350 T HA -0.212 4.141 4.350 0.004 0.000 0.266 350 T C 2.275 176.979 174.700 0.007 0.000 1.040 350 T CA 1.343 63.460 62.100 0.028 0.000 1.141 350 T CB -1.058 67.807 68.868 -0.006 0.000 0.868 350 T HN 0.313 nan 8.240 nan 0.000 0.444 351 S N 2.077 117.787 115.700 0.016 0.000 2.383 351 S HA -0.015 4.458 4.470 0.004 0.000 0.229 351 S C 1.959 176.580 174.600 0.035 0.000 1.030 351 S CA 1.038 59.245 58.200 0.011 0.000 1.002 351 S CB -0.994 62.209 63.200 0.004 0.000 0.829 351 S HN 0.584 nan 8.310 nan 0.000 0.467 352 L N 0.963 122.235 121.223 0.082 0.000 2.599 352 L HA 0.301 4.644 4.340 0.004 0.000 0.230 352 L C 1.915 178.869 176.870 0.141 0.000 1.141 352 L CA 0.371 55.319 54.840 0.179 0.000 0.877 352 L CB -0.605 41.625 42.059 0.284 0.000 1.009 352 L HN 0.646 nan 8.230 nan 0.000 0.447 353 G N -1.423 107.343 108.800 -0.057 0.000 2.157 353 G HA2 -0.311 3.652 3.960 0.004 0.000 0.248 353 G HA3 -0.311 3.652 3.960 0.004 0.000 0.248 353 G C 0.004 174.471 174.900 -0.721 0.000 0.979 353 G CA -0.396 44.450 45.100 -0.423 0.000 0.650 353 G HN 0.239 nan 8.290 nan 0.000 0.529 354 Y N 1.259 121.353 120.300 -0.342 0.000 2.301 354 Y HA 0.456 5.009 4.550 0.004 0.000 0.328 354 Y C 0.693 176.401 175.900 -0.321 0.000 1.242 354 Y CA -0.494 57.380 58.100 -0.376 0.000 1.323 354 Y CB 0.646 38.884 38.460 -0.371 0.000 1.266 354 Y HN 0.032 nan 8.280 nan 0.000 0.527 355 D N 1.854 122.145 120.400 -0.181 0.000 2.317 355 D HA 0.237 4.879 4.640 0.004 0.000 0.252 355 D C -0.785 175.326 176.300 -0.315 0.000 1.174 355 D CA 0.027 53.875 54.000 -0.252 0.000 0.866 355 D CB 1.327 42.047 40.800 -0.133 0.000 1.127 355 D HN 0.293 nan 8.370 nan 0.000 0.467 356 V N 3.637 123.307 119.914 -0.407 0.000 2.487 356 V HA 0.506 4.628 4.120 0.004 0.000 0.298 356 V C -1.506 174.348 176.094 -0.399 0.000 1.028 356 V CA -0.464 61.660 62.300 -0.293 0.000 0.860 356 V CB 0.673 32.413 31.823 -0.138 0.000 0.991 356 V HN 0.334 nan 8.190 nan 0.000 0.427 357 Y N 4.596 124.935 120.300 0.065 0.000 2.568 357 Y HA 0.898 5.451 4.550 0.005 0.000 0.327 357 Y C 1.182 177.048 175.900 -0.056 0.000 1.163 357 Y CA 0.518 58.637 58.100 0.032 0.000 1.219 357 Y CB 1.681 40.176 38.460 0.058 0.000 1.308 357 Y HN 1.255 nan 8.280 nan 0.000 0.503 358 G N 0.294 109.097 108.800 0.004 0.000 2.569 358 G HA2 0.139 4.102 3.960 0.004 0.000 0.259 358 G HA3 0.139 4.102 3.960 0.004 0.000 0.259 358 G C 0.927 175.747 174.900 -0.133 0.000 1.263 358 G CA 0.343 45.358 45.100 -0.142 0.000 0.928 358 G HN 1.909 nan 8.290 nan 0.000 0.572 359 G N -1.506 107.154 108.800 -0.233 0.000 2.377 359 G HA2 -0.245 3.718 3.960 0.004 0.000 0.250 359 G HA3 -0.245 3.718 3.960 0.004 0.000 0.250 359 G C 1.387 176.193 174.900 -0.157 0.000 1.039 359 G CA 1.896 46.876 45.100 -0.201 0.000 0.625 359 G HN 1.805 nan 8.290 nan 0.000 0.526 360 K N 0.825 121.153 120.400 -0.121 0.000 2.076 360 K HA 0.133 4.456 4.320 0.004 0.000 0.204 360 K C 1.557 178.121 176.600 -0.060 0.000 1.051 360 K CA 1.703 57.950 56.287 -0.068 0.000 0.949 360 K CB -0.153 32.325 32.500 -0.037 0.000 0.726 360 K HN 0.370 nan 8.250 nan 0.000 0.443 361 N N -0.058 118.582 118.700 -0.099 0.000 2.235 361 N HA 0.270 5.012 4.740 0.004 0.000 0.231 361 N C -1.252 174.195 175.510 -0.105 0.000 1.177 361 N CA 0.402 53.421 53.050 -0.052 0.000 0.874 361 N CB 1.496 39.963 38.487 -0.032 0.000 1.097 361 N HN 0.208 nan 8.380 nan 0.000 0.518 362 A N 0.758 123.399 122.820 -0.299 0.000 2.594 362 A HA 0.469 4.792 4.320 0.004 0.000 0.296 362 A C -2.793 174.242 177.584 -0.915 0.000 1.056 362 A CA -0.857 50.755 52.037 -0.708 0.000 0.693 362 A CB 1.561 19.868 19.000 -1.156 0.000 1.278 362 A HN -0.162 nan 8.150 nan 0.000 0.408 363 P HA 0.359 nan 4.420 nan 0.000 0.220 363 P C -1.267 175.591 177.300 -0.737 0.000 1.793 363 P CA 0.384 62.933 63.100 -0.918 0.000 0.917 363 P CB -1.162 29.781 31.700 -1.263 0.000 1.755 364 Y N -2.179 117.842 120.300 -0.464 0.000 2.641 364 Y HA 0.600 5.154 4.550 0.005 0.000 0.333 364 Y C -0.949 174.822 175.900 -0.214 0.000 1.174 364 Y CA -2.038 55.870 58.100 -0.321 0.000 1.057 364 Y CB 0.661 38.923 38.460 -0.330 0.000 1.322 364 Y HN -0.117 nan 8.280 nan 0.000 0.457 365 V N -1.741 118.217 119.914 0.074 0.000 2.864 365 V HA 0.574 4.697 4.120 0.004 0.000 0.314 365 V C -1.376 174.829 176.094 0.185 0.000 1.073 365 V CA -1.012 61.321 62.300 0.054 0.000 0.956 365 V CB 2.631 34.453 31.823 -0.002 0.000 1.023 365 V HN 1.087 nan 8.190 nan 0.000 0.435 366 W N 3.866 125.113 121.300 -0.088 0.000 2.413 366 W HA 0.685 5.347 4.660 0.004 0.000 0.308 366 W C -1.705 174.880 176.519 0.111 0.000 0.997 366 W CA -0.703 56.615 57.345 -0.045 0.000 1.447 366 W CB 1.804 31.152 29.460 -0.186 0.000 1.263 366 W HN 0.599 nan 8.180 nan 0.000 0.416 367 V N 5.420 125.261 119.914 -0.122 0.000 2.439 367 V HA 0.077 4.199 4.120 0.004 0.000 0.282 367 V C 0.121 176.115 176.094 -0.166 0.000 1.039 367 V CA -0.425 61.713 62.300 -0.271 0.000 0.913 367 V CB 1.161 32.540 31.823 -0.739 0.000 0.983 367 V HN 0.332 nan 8.190 nan 0.000 0.460 368 H N 4.257 123.153 119.070 -0.290 0.000 2.668 368 H HA 0.415 4.974 4.556 0.004 0.000 0.303 368 H C -1.064 173.942 175.328 -0.537 0.000 1.074 368 H CA -1.098 54.638 56.048 -0.520 0.000 1.406 368 H CB 0.528 30.147 29.762 -0.239 0.000 1.442 368 H HN 0.470 nan 8.280 nan 0.000 0.482 369 F N 7.355 127.072 119.950 -0.388 0.000 2.449 369 F HA 0.265 4.794 4.527 0.004 0.000 0.329 369 F C -1.999 173.571 175.800 -0.384 0.000 1.245 369 F CA -1.937 55.896 58.000 -0.279 0.000 1.193 369 F CB 0.808 39.689 39.000 -0.198 0.000 1.425 369 F HN 0.462 nan 8.300 nan 0.000 0.544 370 P HA -0.045 nan 4.420 nan 0.000 0.272 370 P C 0.389 177.598 177.300 -0.152 0.000 1.230 370 P CA 0.271 63.104 63.100 -0.446 0.000 0.788 370 P CB 0.759 32.087 31.700 -0.620 0.000 0.949 371 N N -0.582 118.068 118.700 -0.083 0.000 2.782 371 N HA -0.194 4.549 4.740 0.004 0.000 0.251 371 N C -0.788 174.727 175.510 0.008 0.000 1.101 371 N CA 0.668 53.702 53.050 -0.028 0.000 0.764 371 N CB -0.466 38.002 38.487 -0.032 0.000 1.122 371 N HN 0.603 nan 8.380 nan 0.000 0.561 372 Q N 0.098 119.909 119.800 0.018 0.000 2.416 372 Q HA 0.328 4.671 4.340 0.004 0.000 0.281 372 Q C -0.574 175.448 176.000 0.036 0.000 1.067 372 Q CA -0.632 55.196 55.803 0.042 0.000 0.809 372 Q CB 1.985 30.764 28.738 0.068 0.000 1.418 372 Q HN 0.284 nan 8.270 nan 0.000 0.411 373 S N -0.046 115.685 115.700 0.053 0.000 2.545 373 S HA 0.100 4.573 4.470 0.004 0.000 0.275 373 S C 0.987 175.617 174.600 0.049 0.000 1.299 373 S CA 0.100 58.344 58.200 0.073 0.000 1.048 373 S CB 1.067 64.334 63.200 0.113 0.000 0.938 373 S HN 0.723 nan 8.310 nan 0.000 0.496 374 S N 3.045 118.753 115.700 0.013 0.000 2.400 374 S HA -0.154 4.318 4.470 0.004 0.000 0.232 374 S C 1.240 175.786 174.600 -0.090 0.000 1.025 374 S CA 0.920 59.063 58.200 -0.095 0.000 0.993 374 S CB -0.943 62.167 63.200 -0.150 0.000 0.808 374 S HN 0.910 nan 8.310 nan 0.000 0.478 375 W N 2.232 123.541 121.300 0.015 0.000 2.402 375 W HA 0.024 4.687 4.660 0.005 0.000 0.286 375 W C 1.959 178.537 176.519 0.100 0.000 1.221 375 W CA 0.641 58.011 57.345 0.042 0.000 1.257 375 W CB -0.194 29.261 29.460 -0.007 0.000 1.120 375 W HN 0.260 nan 8.180 nan 0.000 0.551 376 D N -0.414 120.137 120.400 0.253 0.000 2.117 376 D HA -0.145 4.498 4.640 0.004 0.000 0.198 376 D C 2.273 178.616 176.300 0.072 0.000 0.982 376 D CA 1.324 55.417 54.000 0.156 0.000 0.828 376 D CB -0.662 40.202 40.800 0.106 0.000 0.967 376 D HN -0.007 nan 8.370 nan 0.000 0.464 377 V N 1.042 120.939 119.914 -0.028 0.000 2.358 377 V HA -0.207 3.915 4.120 0.004 0.000 0.246 377 V C 2.170 178.170 176.094 -0.157 0.000 1.047 377 V CA 1.176 63.349 62.300 -0.211 0.000 1.035 377 V CB -0.642 30.822 31.823 -0.598 0.000 0.658 377 V HN 0.089 nan 8.190 nan 0.000 0.452 378 F N 1.975 121.808 119.950 -0.194 0.000 2.065 378 F HA -0.275 4.255 4.527 0.004 0.000 0.298 378 F C 2.304 178.090 175.800 -0.024 0.000 1.112 378 F CA 1.956 59.881 58.000 -0.125 0.000 1.212 378 F CB -0.633 38.279 39.000 -0.147 0.000 0.975 378 F HN 0.072 nan 8.300 nan 0.000 0.476 379 A N -0.283 122.591 122.820 0.090 0.000 1.933 379 A HA -0.244 4.079 4.320 0.004 0.000 0.218 379 A C 2.214 179.734 177.584 -0.106 0.000 1.175 379 A CA 1.830 53.872 52.037 0.008 0.000 0.628 379 A CB -1.045 18.078 19.000 0.205 0.000 0.814 379 A HN 0.669 nan 8.150 nan 0.000 0.444 380 E N -0.107 120.047 120.200 -0.076 0.000 2.072 380 E HA -0.129 4.224 4.350 0.004 0.000 0.190 380 E C 1.857 178.368 176.600 -0.150 0.000 0.982 380 E CA 1.111 57.468 56.400 -0.073 0.000 0.803 380 E CB -0.254 29.436 29.700 -0.016 0.000 0.755 380 E HN 0.635 nan 8.360 nan 0.000 0.453 381 I N 0.755 121.214 120.570 -0.186 0.000 2.179 381 I HA -0.248 3.925 4.170 0.004 0.000 0.242 381 I C 2.533 178.485 176.117 -0.275 0.000 1.088 381 I CA 0.568 61.763 61.300 -0.176 0.000 1.357 381 I CB -0.296 37.653 38.000 -0.086 0.000 1.051 381 I HN 0.271 nan 8.210 nan 0.000 0.409 382 L N 1.306 122.265 121.223 -0.439 0.000 1.994 382 L HA -0.244 4.099 4.340 0.004 0.000 0.208 382 L C 2.488 179.072 176.870 -0.477 0.000 1.071 382 L CA 2.160 56.668 54.840 -0.553 0.000 0.745 382 L CB -0.782 40.831 42.059 -0.743 0.000 0.892 382 L HN 0.224 nan 8.230 nan 0.000 0.431 383 E N -0.156 119.900 120.200 -0.239 0.000 2.049 383 E HA -0.281 4.072 4.350 0.004 0.000 0.198 383 E C 2.132 178.591 176.600 -0.236 0.000 1.007 383 E CA 1.972 58.359 56.400 -0.022 0.000 0.809 383 E CB -0.126 29.600 29.700 0.044 0.000 0.749 383 E HN 0.355 nan 8.360 nan 0.000 0.450 384 K N -1.230 118.998 120.400 -0.286 0.000 2.186 384 K HA 0.077 4.400 4.320 0.004 0.000 0.202 384 K C 1.859 178.173 176.600 -0.478 0.000 1.052 384 K CA 1.490 57.576 56.287 -0.335 0.000 0.965 384 K CB 0.240 32.598 32.500 -0.236 0.000 0.746 384 K HN 0.392 nan 8.250 nan 0.000 0.457 385 T N -3.446 110.827 114.554 -0.468 0.000 3.003 385 T HA 0.078 4.430 4.350 0.004 0.000 0.261 385 T C -0.179 174.309 174.700 -0.353 0.000 1.003 385 T CA -0.355 61.508 62.100 -0.395 0.000 0.917 385 T CB 0.010 68.731 68.868 -0.246 0.000 1.084 385 T HN 0.187 nan 8.240 nan 0.000 0.522 386 H N -0.038 118.922 119.070 -0.184 0.000 2.862 386 H HA -0.102 4.457 4.556 0.004 0.000 0.290 386 H C -0.545 174.686 175.328 -0.161 0.000 1.211 386 H CA 0.580 56.530 56.048 -0.163 0.000 1.140 386 H CB -2.550 27.196 29.762 -0.026 0.000 1.341 386 H HN 0.403 nan 8.280 nan 0.000 0.392 387 V N 0.969 120.810 119.914 -0.122 0.000 2.417 387 V HA 0.330 4.453 4.120 0.004 0.000 0.291 387 V C 0.656 176.714 176.094 -0.061 0.000 1.024 387 V CA -0.706 61.561 62.300 -0.054 0.000 0.861 387 V CB 2.187 33.993 31.823 -0.030 0.000 0.985 387 V HN 0.212 nan 8.190 nan 0.000 0.436 388 V N 5.679 125.601 119.914 0.013 0.000 2.498 388 V HA 0.757 4.880 4.120 0.004 0.000 0.279 388 V C 0.396 176.607 176.094 0.195 0.000 1.048 388 V CA 0.575 62.919 62.300 0.074 0.000 0.967 388 V CB 1.365 33.292 31.823 0.174 0.000 0.988 388 V HN 1.115 nan 8.190 nan 0.000 0.473 389 T N 2.846 117.562 114.554 0.269 0.000 2.762 389 T HA 0.627 4.979 4.350 0.004 0.000 0.272 389 T C -0.166 174.759 174.700 0.373 0.000 0.982 389 T CA -0.650 61.623 62.100 0.289 0.000 1.013 389 T CB 1.720 70.700 68.868 0.186 0.000 1.309 389 T HN 0.691 nan 8.240 nan 0.000 0.572 390 T N 3.256 117.953 114.554 0.238 0.000 2.809 390 T HA 0.536 4.889 4.350 0.004 0.000 0.284 390 T C -2.758 171.932 174.700 -0.017 0.000 0.992 390 T CA -1.154 61.008 62.100 0.104 0.000 0.957 390 T CB 1.405 70.445 68.868 0.287 0.000 0.942 390 T HN 0.542 nan 8.240 nan 0.000 0.439 391 P HA 0.141 nan 4.420 nan 0.000 0.271 391 P C 1.078 178.261 177.300 -0.195 0.000 1.216 391 P CA -0.106 62.699 63.100 -0.491 0.000 0.771 391 P CB 0.910 31.834 31.700 -1.293 0.000 0.864 392 G N 2.848 111.660 108.800 0.020 0.000 2.432 392 G HA2 -0.264 3.698 3.960 0.004 0.000 0.219 392 G HA3 -0.264 3.698 3.960 0.004 0.000 0.219 392 G C 1.555 176.654 174.900 0.331 0.000 1.135 392 G CA 0.966 46.298 45.100 0.387 0.000 0.767 392 G HN 0.610 nan 8.290 nan 0.000 0.550 393 S N 0.461 116.193 115.700 0.053 0.000 2.474 393 S HA 0.084 4.556 4.470 0.004 0.000 0.235 393 S C 2.348 176.956 174.600 0.014 0.000 0.997 393 S CA 1.170 59.419 58.200 0.082 0.000 0.949 393 S CB -0.434 62.830 63.200 0.107 0.000 0.766 393 S HN 0.398 nan 8.310 nan 0.000 0.517 394 G N 0.353 109.019 108.800 -0.223 0.000 2.498 394 G HA2 -0.015 3.948 3.960 0.004 0.000 0.219 394 G HA3 -0.015 3.948 3.960 0.004 0.000 0.219 394 G C 0.610 175.154 174.900 -0.592 0.000 1.119 394 G CA 0.279 45.101 45.100 -0.463 0.000 0.766 394 G HN 0.628 nan 8.290 nan 0.000 0.552 395 F N 0.958 120.828 119.950 -0.133 0.000 2.668 395 F HA 0.474 5.004 4.527 0.005 0.000 0.297 395 F C 1.319 177.118 175.800 -0.001 0.000 1.124 395 F CA 0.205 58.132 58.000 -0.122 0.000 1.353 395 F CB 0.446 39.362 39.000 -0.141 0.000 0.992 395 F HN 0.309 nan 8.300 nan 0.000 0.524 396 G N 1.016 109.924 108.800 0.179 0.000 2.555 396 G HA2 -0.122 3.840 3.960 0.004 0.000 0.686 396 G HA3 -0.122 3.840 3.960 0.004 0.000 0.686 396 G C -2.200 172.813 174.900 0.189 0.000 1.275 396 G CA -0.758 44.479 45.100 0.228 0.000 0.871 396 G HN -0.098 nan 8.290 nan 0.000 0.603 397 P HA -0.053 nan 4.420 nan 0.000 0.219 397 P C 1.758 179.126 177.300 0.114 0.000 1.146 397 P CA 2.063 65.200 63.100 0.061 0.000 0.808 397 P CB -0.135 31.509 31.700 -0.093 0.000 0.779 398 G N -1.370 107.514 108.800 0.139 0.000 2.712 398 G HA2 0.211 4.173 3.960 0.004 0.000 0.212 398 G HA3 0.211 4.173 3.960 0.004 0.000 0.212 398 G C 1.232 176.303 174.900 0.284 0.000 1.142 398 G CA 0.681 45.886 45.100 0.175 0.000 0.789 398 G HN 0.478 nan 8.290 nan 0.000 0.535 399 G N 0.426 109.461 108.800 0.392 0.000 3.181 399 G HA2 -0.372 3.591 3.960 0.004 0.000 0.322 399 G HA3 -0.372 3.591 3.960 0.004 0.000 0.322 399 G C 0.406 175.546 174.900 0.401 0.000 1.246 399 G CA 0.636 45.979 45.100 0.406 0.000 0.989 399 G HN 0.782 nan 8.290 nan 0.000 0.607 400 E N 2.193 122.562 120.200 0.282 0.000 2.383 400 E HA 0.516 4.868 4.350 0.004 0.000 0.264 400 E C 0.648 177.390 176.600 0.237 0.000 1.050 400 E CA 0.629 57.150 56.400 0.202 0.000 0.896 400 E CB 0.746 30.534 29.700 0.146 0.000 0.982 400 E HN 1.031 nan 8.360 nan 0.000 0.424 401 G N 3.563 112.412 108.800 0.082 0.000 2.504 401 G HA2 0.485 4.448 3.960 0.004 0.000 0.326 401 G HA3 0.485 4.448 3.960 0.004 0.000 0.326 401 G C -1.137 173.650 174.900 -0.188 0.000 1.073 401 G CA -0.369 44.731 45.100 0.000 0.000 1.030 401 G HN 0.290 nan 8.290 nan 0.000 0.448 402 F N 1.064 120.864 119.950 -0.251 0.000 2.598 402 F HA 0.667 5.196 4.527 0.004 0.000 0.327 402 F C 0.024 175.520 175.800 -0.507 0.000 1.057 402 F CA -1.008 56.635 58.000 -0.595 0.000 0.957 402 F CB 2.621 40.550 39.000 -1.785 0.000 1.278 402 F HN 0.182 nan 8.300 nan 0.000 0.484 403 V N 1.853 121.633 119.914 -0.224 0.000 2.540 403 V HA 0.469 4.591 4.120 0.004 0.000 0.302 403 V C -0.470 175.611 176.094 -0.021 0.000 1.035 403 V CA -0.980 61.244 62.300 -0.126 0.000 0.873 403 V CB 1.913 33.623 31.823 -0.189 0.000 0.992 403 V HN 0.639 nan 8.190 nan 0.000 0.428 404 R N 3.134 123.753 120.500 0.199 0.000 2.297 404 R HA 0.679 5.022 4.340 0.004 0.000 0.308 404 R C -1.456 174.934 176.300 0.150 0.000 1.029 404 R CA -0.291 55.973 56.100 0.273 0.000 0.929 404 R CB 1.493 31.928 30.300 0.225 0.000 1.046 404 R HN 0.537 nan 8.270 nan 0.000 0.461 405 V N 3.343 123.325 119.914 0.114 0.000 2.409 405 V HA 0.190 4.312 4.120 0.004 0.000 0.291 405 V C 0.196 176.372 176.094 0.138 0.000 1.020 405 V CA -0.663 61.716 62.300 0.131 0.000 0.848 405 V CB 1.505 33.399 31.823 0.118 0.000 0.990 405 V HN 0.834 nan 8.190 nan 0.000 0.430 406 S N 3.552 119.334 115.700 0.137 0.000 2.565 406 S HA 0.507 4.980 4.470 0.004 0.000 0.276 406 S C 1.099 175.701 174.600 0.002 0.000 1.326 406 S CA 0.186 58.428 58.200 0.070 0.000 1.045 406 S CB 1.447 64.726 63.200 0.132 0.000 0.918 406 S HN 1.028 nan 8.310 nan 0.000 0.505 407 A N 4.316 127.009 122.820 -0.211 0.000 2.275 407 A HA 0.353 4.676 4.320 0.004 0.000 0.212 407 A C 0.022 177.508 177.584 -0.164 0.000 1.201 407 A CA -0.256 51.665 52.037 -0.193 0.000 0.843 407 A CB -0.290 18.561 19.000 -0.250 0.000 0.873 407 A HN 0.689 nan 8.150 nan 0.000 0.492 408 F N 0.679 120.595 119.950 -0.056 0.000 2.472 408 F HA 0.516 5.045 4.527 0.004 0.000 0.364 408 F C 1.056 176.896 175.800 0.066 0.000 1.090 408 F CA 0.374 58.302 58.000 -0.120 0.000 1.188 408 F CB 0.697 39.532 39.000 -0.275 0.000 1.105 408 F HN 0.215 nan 8.300 nan 0.000 0.536 409 G N 1.878 110.922 108.800 0.406 0.000 2.338 409 G HA2 0.188 4.151 3.960 0.004 0.000 0.295 409 G HA3 0.188 4.151 3.960 0.004 0.000 0.295 409 G C -1.668 173.450 174.900 0.363 0.000 1.461 409 G CA -1.122 44.110 45.100 0.220 0.000 0.817 409 G HN 0.459 nan 8.290 nan 0.000 0.556 410 H N 0.143 119.425 119.070 0.352 0.000 2.852 410 H HA 0.189 4.748 4.556 0.004 0.000 0.362 410 H C 1.717 177.252 175.328 0.345 0.000 1.122 410 H CA 0.184 56.446 56.048 0.356 0.000 1.419 410 H CB 1.254 31.136 29.762 0.200 0.000 1.401 410 H HN 0.620 nan 8.280 nan 0.000 0.609 411 R N 1.390 122.224 120.500 0.556 0.000 2.103 411 R HA -0.146 4.197 4.340 0.004 0.000 0.242 411 R C 1.505 177.926 176.300 0.201 0.000 1.142 411 R CA 1.551 57.852 56.100 0.335 0.000 0.960 411 R CB -0.111 30.399 30.300 0.351 0.000 0.858 411 R HN 0.575 nan 8.270 nan 0.000 0.439 412 E N 0.137 120.455 120.200 0.197 0.000 2.150 412 E HA -0.089 4.264 4.350 0.004 0.000 0.193 412 E C 1.575 178.239 176.600 0.105 0.000 0.985 412 E CA 0.806 57.279 56.400 0.122 0.000 0.814 412 E CB -0.320 29.440 29.700 0.101 0.000 0.752 412 E HN 0.360 nan 8.360 nan 0.000 0.466 413 N N 0.625 119.416 118.700 0.153 0.000 2.188 413 N HA -0.087 4.656 4.740 0.004 0.000 0.184 413 N C 1.723 177.265 175.510 0.054 0.000 1.018 413 N CA 0.550 53.661 53.050 0.102 0.000 0.858 413 N CB -0.096 38.468 38.487 0.128 0.000 0.989 413 N HN 0.136 nan 8.380 nan 0.000 0.426 414 I N 1.126 121.745 120.570 0.082 0.000 2.202 414 I HA -0.140 4.033 4.170 0.004 0.000 0.242 414 I C 2.207 178.329 176.117 0.008 0.000 1.091 414 I CA 0.700 62.029 61.300 0.049 0.000 1.368 414 I CB -1.194 36.838 38.000 0.054 0.000 1.058 414 I HN 0.097 nan 8.210 nan 0.000 0.410 415 L N 0.289 121.523 121.223 0.019 0.000 2.042 415 L HA -0.243 4.099 4.340 0.004 0.000 0.210 415 L C 2.588 179.431 176.870 -0.045 0.000 1.076 415 L CA 1.601 56.438 54.840 -0.004 0.000 0.749 415 L CB -0.569 41.499 42.059 0.016 0.000 0.893 415 L HN 0.230 nan 8.230 nan 0.000 0.432 416 E N 0.520 120.694 120.200 -0.044 0.000 2.072 416 E HA -0.187 4.166 4.350 0.004 0.000 0.191 416 E C 2.103 178.594 176.600 -0.182 0.000 0.985 416 E CA 1.454 57.805 56.400 -0.081 0.000 0.801 416 E CB -0.137 29.537 29.700 -0.044 0.000 0.750 416 E HN 0.341 nan 8.360 nan 0.000 0.452 417 A N 0.132 122.817 122.820 -0.225 0.000 1.892 417 A HA -0.252 4.071 4.320 0.004 0.000 0.218 417 A C 2.603 179.740 177.584 -0.745 0.000 1.188 417 A CA 1.744 53.480 52.037 -0.502 0.000 0.631 417 A CB -1.190 17.573 19.000 -0.395 0.000 0.822 417 A HN 0.527 nan 8.150 nan 0.000 0.447 418 C N -0.660 118.432 119.300 -0.346 0.000 2.440 418 C HA -0.045 4.418 4.460 0.004 0.000 0.278 418 C C 2.887 177.780 174.990 -0.161 0.000 1.295 418 C CA 1.132 60.048 59.018 -0.170 0.000 1.738 418 C CB -1.323 26.397 27.740 -0.034 0.000 1.987 418 C HN 0.838 nan 8.230 nan 0.000 0.492 419 R N 1.222 121.628 120.500 -0.157 0.000 2.115 419 R HA -0.042 4.301 4.340 0.004 0.000 0.230 419 R C 1.995 178.206 176.300 -0.149 0.000 1.111 419 R CA 1.433 57.462 56.100 -0.118 0.000 0.976 419 R CB -0.485 29.767 30.300 -0.081 0.000 0.870 419 R HN 0.375 nan 8.270 nan 0.000 0.445 420 R N -0.158 120.198 120.500 -0.239 0.000 2.075 420 R HA 0.001 4.343 4.340 0.004 0.000 0.232 420 R C 1.838 178.011 176.300 -0.211 0.000 1.126 420 R CA 1.581 57.527 56.100 -0.256 0.000 0.963 420 R CB -0.371 29.734 30.300 -0.324 0.000 0.858 420 R HN 0.178 nan 8.270 nan 0.000 0.435 421 F N 1.263 121.104 119.950 -0.180 0.000 2.126 421 F HA -0.182 4.347 4.527 0.004 0.000 0.299 421 F C 2.015 177.696 175.800 -0.198 0.000 1.096 421 F CA 1.212 59.081 58.000 -0.217 0.000 1.255 421 F CB -0.588 38.221 39.000 -0.318 0.000 0.997 421 F HN -0.062 nan 8.300 nan 0.000 0.479 422 K N -0.375 120.031 120.400 0.010 0.000 2.057 422 K HA -0.191 4.131 4.320 0.004 0.000 0.207 422 K C 2.160 178.729 176.600 -0.053 0.000 1.049 422 K CA 1.252 57.530 56.287 -0.014 0.000 0.931 422 K CB -0.226 32.254 32.500 -0.032 0.000 0.714 422 K HN 0.186 nan 8.250 nan 0.000 0.440 423 Q N 0.802 120.546 119.800 -0.094 0.000 2.050 423 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 423 Q C 2.208 178.093 176.000 -0.192 0.000 0.980 423 Q CA 1.191 56.916 55.803 -0.129 0.000 0.840 423 Q CB -0.394 28.274 28.738 -0.117 0.000 0.898 423 Q HN 0.369 nan 8.270 nan 0.000 0.424 424 L N -0.709 120.361 121.223 -0.255 0.000 2.046 424 L HA -0.203 4.140 4.340 0.004 0.000 0.208 424 L C 1.227 177.837 176.870 -0.434 0.000 1.077 424 L CA 1.425 56.006 54.840 -0.431 0.000 0.747 424 L CB -0.043 41.573 42.059 -0.738 0.000 0.896 424 L HN 0.241 nan 8.230 nan 0.000 0.432 425 Y N -0.656 119.569 120.300 -0.125 0.000 2.507 425 Y HA 0.042 4.594 4.550 0.004 0.000 0.254 425 Y C 1.971 177.854 175.900 -0.029 0.000 1.171 425 Y CA -0.409 57.588 58.100 -0.172 0.000 1.238 425 Y CB -0.257 38.164 38.460 -0.065 0.000 1.148 425 Y HN 0.190 nan 8.280 nan 0.000 0.525 426 K N -0.798 119.604 120.400 0.004 0.000 2.113 426 K HA -0.202 4.121 4.320 0.004 0.000 0.208 426 K C 0.585 177.249 176.600 0.106 0.000 1.047 426 K CA 2.078 58.355 56.287 -0.016 0.000 0.928 426 K CB -0.429 31.981 32.500 -0.150 0.000 0.716 426 K HN 0.267 nan 8.250 nan 0.000 0.446 427 H N -0.102 119.107 119.070 0.231 0.000 2.526 427 H HA 0.139 4.697 4.556 0.004 0.000 0.274 427 H C 1.089 176.518 175.328 0.168 0.000 0.999 427 H CA 0.249 56.405 56.048 0.180 0.000 1.157 427 H CB -0.207 29.633 29.762 0.131 0.000 1.407 427 H HN 0.450 nan 8.280 nan 0.000 0.568 428 H N -0.307 118.820 119.070 0.096 0.000 2.482 428 H HA 0.067 4.625 4.556 0.004 0.000 0.286 428 H C 0.040 175.064 175.328 -0.506 0.000 1.017 428 H CA 0.608 56.555 56.048 -0.167 0.000 1.322 428 H CB 0.846 30.540 29.762 -0.115 0.000 1.426 428 H HN 0.331 nan 8.280 nan 0.000 0.546 429 H N -1.518 117.660 119.070 0.181 0.000 3.008 429 H HA 0.124 4.682 4.556 0.004 0.000 0.354 429 H C -0.165 175.240 175.328 0.128 0.000 1.252 429 H CA -0.480 55.649 56.048 0.135 0.000 1.117 429 H CB 1.744 31.446 29.762 -0.100 0.000 1.857 429 H HN 0.330 nan 8.280 nan 0.000 0.547 430 H N 0.000 119.146 119.070 0.126 0.000 2.539 430 H HA 0.000 4.559 4.556 0.005 0.000 0.296 430 H CA 0.000 56.115 56.048 0.112 0.000 1.023 430 H CB 0.000 29.813 29.762 0.084 0.000 1.292 430 H HN 0.000 nan 8.280 nan 0.000 0.496