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 1zt1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGPHSLRYFH TAVSRPGLGK PRFISVGYVD DTQFVRFDSD AENPRYEPRV DATA SEQUENCE RWMEQVEPEY WERNTQIAKG NEQIFRVNLR TALRYYNQSA GGSHTFQRMY DATA SEQUENCE GcEVGSDWRL LRGYEQYAYD GCDYIALNED LKTWTAADMA ALITKHKWEQ DATA SEQUENCE AGDAERDRAY LEGTcVEWLR RYLQLGNXXX XRTDSPKAHV TRHSRPEDKV DATA SEQUENCE TLRcWALGFY PADITLTWQL NGEELTQDME LVETRPAGDG TFQKWASVVV DATA SEQUENCE PLGKEQYYTc HVYHQGLPEP LTLRWEP 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.039 0.000 1.140 0 M CA 0.000 55.496 55.300 0.327 0.000 0.988 0 M CB 0.000 32.783 32.600 0.305 0.000 1.302 1 G N 1.744 110.444 108.800 -0.166 0.000 2.529 1 G HA2 0.143 4.102 3.960 -0.001 0.000 0.167 1 G HA3 0.143 4.102 3.960 -0.001 0.000 0.167 1 G C -2.237 172.367 174.900 -0.493 0.000 1.615 1 G CA 0.436 45.355 45.100 -0.302 0.000 0.885 1 G HN 0.586 nan 8.290 nan 0.000 0.394 2 P HA 0.209 nan 4.420 nan 0.000 0.271 2 P C -0.905 176.014 177.300 -0.636 0.000 1.233 2 P CA 0.627 63.474 63.100 -0.422 0.000 0.764 2 P CB 0.740 32.277 31.700 -0.272 0.000 0.825 3 H N 0.304 119.357 119.070 -0.029 0.000 2.985 3 H HA 0.557 5.113 4.556 -0.001 0.000 0.360 3 H C -0.125 175.243 175.328 0.067 0.000 1.221 3 H CA -0.471 55.596 56.048 0.032 0.000 1.121 3 H CB 2.343 32.147 29.762 0.070 0.000 1.854 3 H HN 0.491 nan 8.280 nan 0.000 0.551 4 S N 0.913 116.761 115.700 0.246 0.000 2.556 4 S HA 0.565 5.034 4.470 -0.001 0.000 0.271 4 S C -1.682 173.026 174.600 0.181 0.000 1.135 4 S CA -0.877 57.436 58.200 0.189 0.000 0.858 4 S CB 2.355 65.638 63.200 0.139 0.000 1.114 4 S HN 0.379 nan 8.310 nan 0.000 0.468 5 L N 1.574 122.901 121.223 0.173 0.000 2.404 5 L HA 0.715 5.054 4.340 -0.001 0.000 0.272 5 L C -0.936 175.968 176.870 0.056 0.000 0.980 5 L CA -0.251 54.672 54.840 0.138 0.000 0.836 5 L CB 1.385 43.592 42.059 0.248 0.000 1.238 5 L HN 0.902 nan 8.230 nan 0.000 0.408 6 R N 4.297 124.767 120.500 -0.051 0.000 2.686 6 R HA 0.568 4.908 4.340 -0.001 0.000 0.283 6 R C -1.733 174.373 176.300 -0.323 0.000 0.978 6 R CA -0.765 55.226 56.100 -0.182 0.000 0.897 6 R CB 2.234 32.459 30.300 -0.124 0.000 1.192 6 R HN 0.478 nan 8.270 nan 0.000 0.457 7 Y N 1.296 121.358 120.300 -0.396 0.000 2.429 7 Y HA 0.471 5.020 4.550 -0.001 0.000 0.342 7 Y C -0.524 175.153 175.900 -0.371 0.000 1.004 7 Y CA -0.702 57.252 58.100 -0.243 0.000 1.075 7 Y CB 1.607 39.778 38.460 -0.481 0.000 1.214 7 Y HN 0.399 nan 8.280 nan 0.000 0.455 8 F N 2.129 122.268 119.950 0.315 0.000 2.477 8 F HA 0.432 4.958 4.527 -0.001 0.000 0.335 8 F C -0.136 175.895 175.800 0.385 0.000 1.130 8 F CA -0.679 57.482 58.000 0.267 0.000 0.948 8 F CB 1.155 40.280 39.000 0.208 0.000 1.154 8 F HN 0.447 nan 8.300 nan 0.000 0.439 9 H N 1.705 120.931 119.070 0.259 0.000 2.489 9 H HA 0.568 5.123 4.556 -0.001 0.000 0.343 9 H C -0.879 174.576 175.328 0.213 0.000 1.086 9 H CA -0.854 55.243 56.048 0.081 0.000 1.198 9 H CB 2.200 32.050 29.762 0.146 0.000 1.490 9 H HN 0.496 nan 8.280 nan 0.000 0.504 10 T N 2.149 116.744 114.554 0.069 0.000 2.971 10 T HA 0.497 4.846 4.350 -0.001 0.000 0.304 10 T C -0.798 174.048 174.700 0.244 0.000 1.038 10 T CA -0.703 61.560 62.100 0.272 0.000 1.007 10 T CB 1.585 70.539 68.868 0.144 0.000 1.055 10 T HN 0.685 nan 8.240 nan 0.000 0.451 11 A N 2.514 125.708 122.820 0.625 0.000 2.342 11 A HA 0.856 5.176 4.320 -0.001 0.000 0.323 11 A C -0.797 177.009 177.584 0.370 0.000 1.125 11 A CA -0.676 51.691 52.037 0.549 0.000 0.785 11 A CB 1.142 20.636 19.000 0.823 0.000 1.221 11 A HN 0.675 nan 8.150 nan 0.000 0.463 12 V N 2.682 122.748 119.914 0.253 0.000 2.407 12 V HA 0.469 4.588 4.120 -0.001 0.000 0.291 12 V C 0.535 176.727 176.094 0.163 0.000 1.018 12 V CA -0.358 62.049 62.300 0.180 0.000 0.842 12 V CB 1.399 33.288 31.823 0.110 0.000 0.996 12 V HN 1.105 nan 8.190 nan 0.000 0.426 13 S N 4.825 120.625 115.700 0.167 0.000 2.632 13 S HA 0.721 5.191 4.470 -0.001 0.000 0.267 13 S C 0.022 174.678 174.600 0.092 0.000 1.276 13 S CA -0.753 57.532 58.200 0.142 0.000 0.998 13 S CB 0.928 64.232 63.200 0.173 0.000 0.953 13 S HN 0.913 nan 8.310 nan 0.000 0.547 14 R N -1.037 119.509 120.500 0.077 0.000 2.924 14 R HA 0.382 4.722 4.340 -0.001 0.000 0.233 14 R C -3.414 172.914 176.300 0.047 0.000 1.685 14 R CA -1.353 54.777 56.100 0.050 0.000 1.462 14 R CB -0.484 29.840 30.300 0.039 0.000 1.542 14 R HN 0.332 nan 8.270 nan 0.000 0.667 15 P HA 0.017 nan 4.420 nan 0.000 0.263 15 P C 1.043 178.363 177.300 0.032 0.000 1.175 15 P CA 1.933 65.061 63.100 0.046 0.000 0.761 15 P CB 0.921 32.654 31.700 0.055 0.000 0.794 16 G N 1.647 110.463 108.800 0.027 0.000 2.383 16 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.229 16 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.229 16 G C 0.690 175.600 174.900 0.018 0.000 1.089 16 G CA 0.326 45.438 45.100 0.020 0.000 0.640 16 G HN 0.462 nan 8.290 nan 0.000 0.510 17 L N 0.800 122.035 121.223 0.020 0.000 2.253 17 L HA 0.634 4.973 4.340 -0.001 0.000 0.205 17 L C 1.667 178.549 176.870 0.020 0.000 1.078 17 L CA 2.047 56.897 54.840 0.017 0.000 0.805 17 L CB 0.168 42.237 42.059 0.017 0.000 0.963 17 L HN 1.141 nan 8.230 nan 0.000 0.459 18 G N -1.053 107.762 108.800 0.026 0.000 2.333 18 G HA2 0.135 4.095 3.960 -0.001 0.000 0.288 18 G HA3 0.135 4.095 3.960 -0.001 0.000 0.288 18 G C -1.453 173.470 174.900 0.038 0.000 1.286 18 G CA -0.568 44.549 45.100 0.028 0.000 0.865 18 G HN 0.051 nan 8.290 nan 0.000 0.506 19 K N 0.130 120.555 120.400 0.041 0.000 2.219 19 K HA 0.532 4.852 4.320 -0.001 0.000 0.258 19 K C -2.462 174.184 176.600 0.076 0.000 1.008 19 K CA -0.897 55.422 56.287 0.055 0.000 0.928 19 K CB 0.508 33.038 32.500 0.050 0.000 0.983 19 K HN 0.186 nan 8.250 nan 0.000 0.484 20 P HA -0.065 nan 4.420 nan 0.000 0.269 20 P C -1.031 176.361 177.300 0.153 0.000 1.217 20 P CA -0.117 63.068 63.100 0.142 0.000 0.783 20 P CB 0.466 32.282 31.700 0.192 0.000 0.898 21 R N 2.458 123.048 120.500 0.151 0.000 2.221 21 R HA 0.446 4.786 4.340 -0.001 0.000 0.327 21 R C -1.347 175.080 176.300 0.212 0.000 1.033 21 R CA -0.433 55.747 56.100 0.133 0.000 0.887 21 R CB -0.068 30.273 30.300 0.068 0.000 1.057 21 R HN 0.384 nan 8.270 nan 0.000 0.455 22 F N 6.106 126.095 119.950 0.065 0.000 2.482 22 F HA 0.567 5.094 4.527 -0.001 0.000 0.331 22 F C -1.250 174.570 175.800 0.033 0.000 1.115 22 F CA -0.818 57.230 58.000 0.080 0.000 0.955 22 F CB 1.090 40.147 39.000 0.094 0.000 1.136 22 F HN 0.375 nan 8.300 nan 0.000 0.452 23 I N 4.673 124.754 120.570 -0.815 0.000 2.533 23 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 23 I C -0.780 174.868 176.117 -0.783 0.000 1.056 23 I CA -0.728 60.233 61.300 -0.565 0.000 1.057 23 I CB 2.159 40.001 38.000 -0.263 0.000 1.240 23 I HN 0.554 nan 8.210 nan 0.000 0.423 24 S N 4.891 120.364 115.700 -0.378 0.000 2.501 24 S HA 0.800 5.269 4.470 -0.001 0.000 0.301 24 S C -0.996 173.625 174.600 0.035 0.000 1.096 24 S CA -0.441 57.683 58.200 -0.127 0.000 1.063 24 S CB 1.486 64.684 63.200 -0.003 0.000 1.042 24 S HN 0.324 nan 8.310 nan 0.000 0.494 25 V N 3.385 123.415 119.914 0.193 0.000 2.577 25 V HA 0.724 4.844 4.120 -0.001 0.000 0.303 25 V C 0.591 176.846 176.094 0.268 0.000 1.042 25 V CA -0.579 61.786 62.300 0.108 0.000 0.872 25 V CB 1.680 33.555 31.823 0.087 0.000 0.998 25 V HN 0.990 nan 8.190 nan 0.000 0.423 26 G N 2.719 111.532 108.800 0.022 0.000 2.400 26 G HA2 0.691 4.651 3.960 -0.001 0.000 0.333 26 G HA3 0.691 4.651 3.960 -0.001 0.000 0.333 26 G C -1.837 173.127 174.900 0.106 0.000 1.143 26 G CA -0.383 44.728 45.100 0.018 0.000 0.914 26 G HN 0.472 nan 8.290 nan 0.000 0.480 27 Y N 0.231 120.753 120.300 0.370 0.000 2.406 27 Y HA 0.440 4.989 4.550 -0.001 0.000 0.340 27 Y C -0.060 175.934 175.900 0.158 0.000 0.975 27 Y CA -0.770 57.554 58.100 0.373 0.000 1.056 27 Y CB 2.745 41.372 38.460 0.279 0.000 1.210 27 Y HN 0.355 nan 8.280 nan 0.000 0.448 28 V N 4.510 124.505 119.914 0.135 0.000 2.394 28 V HA 0.265 4.385 4.120 -0.001 0.000 0.282 28 V C -0.095 176.156 176.094 0.262 0.000 1.031 28 V CA -0.556 61.765 62.300 0.035 0.000 0.881 28 V CB 0.834 32.553 31.823 -0.173 0.000 0.982 28 V HN 0.967 nan 8.190 nan 0.000 0.451 29 D N 3.331 123.878 120.400 0.245 0.000 3.771 29 D HA -0.233 4.407 4.640 -0.001 0.000 0.145 29 D C 0.468 176.917 176.300 0.249 0.000 0.892 29 D CA 1.857 56.005 54.000 0.246 0.000 1.080 29 D CB -0.388 40.611 40.800 0.333 0.000 0.498 29 D HN 0.753 nan 8.370 nan 0.000 0.499 30 D N 0.557 121.135 120.400 0.297 0.000 2.643 30 D HA 0.220 4.859 4.640 -0.001 0.000 0.244 30 D C -0.461 176.251 176.300 0.686 0.000 1.257 30 D CA 0.261 54.454 54.000 0.323 0.000 0.831 30 D CB 0.453 41.234 40.800 -0.030 0.000 1.043 30 D HN 0.003 nan 8.370 nan 0.000 0.488 31 T N 0.820 115.789 114.554 0.692 0.000 2.840 31 T HA 0.161 4.511 4.350 -0.001 0.000 0.287 31 T C -0.129 174.813 174.700 0.402 0.000 0.991 31 T CA -0.512 61.925 62.100 0.561 0.000 0.964 31 T CB 2.591 71.770 68.868 0.518 0.000 0.954 31 T HN -0.033 nan 8.240 nan 0.000 0.438 32 Q N 2.565 122.428 119.800 0.104 0.000 2.311 32 Q HA 0.226 4.565 4.340 -0.001 0.000 0.272 32 Q C -0.044 175.925 176.000 -0.052 0.000 1.012 32 Q CA 0.152 55.764 55.803 -0.319 0.000 0.891 32 Q CB 0.260 28.743 28.738 -0.425 0.000 1.201 32 Q HN 0.802 nan 8.270 nan 0.000 0.391 33 F N 3.036 122.808 119.950 -0.297 0.000 2.819 33 F HA 0.300 4.827 4.527 -0.001 0.000 0.325 33 F C -0.582 175.102 175.800 -0.195 0.000 1.041 33 F CA -0.208 57.594 58.000 -0.329 0.000 1.184 33 F CB 0.211 39.001 39.000 -0.350 0.000 1.019 33 F HN 0.197 nan 8.300 nan 0.000 0.590 34 V N -0.326 119.143 119.914 -0.741 0.000 3.159 34 V HA 0.802 4.921 4.120 -0.001 0.000 0.308 34 V C -1.056 174.758 176.094 -0.467 0.000 1.190 34 V CA -1.198 60.764 62.300 -0.563 0.000 1.037 34 V CB 1.922 33.377 31.823 -0.613 0.000 1.060 34 V HN 0.513 nan 8.190 nan 0.000 0.437 35 R N 1.360 121.557 120.500 -0.505 0.000 2.579 35 R HA 0.651 4.991 4.340 -0.001 0.000 0.260 35 R C -2.657 173.431 176.300 -0.353 0.000 1.103 35 R CA -0.487 55.392 56.100 -0.368 0.000 0.942 35 R CB 2.144 32.290 30.300 -0.257 0.000 1.251 35 R HN 0.946 nan 8.270 nan 0.000 0.450 36 F N 3.128 122.873 119.950 -0.342 0.000 2.529 36 F HA 0.507 5.033 4.527 -0.001 0.000 0.320 36 F C -1.413 174.332 175.800 -0.092 0.000 1.118 36 F CA -0.612 57.298 58.000 -0.150 0.000 0.915 36 F CB 1.958 40.989 39.000 0.052 0.000 1.161 36 F HN 0.551 nan 8.300 nan 0.000 0.445 37 D N 2.650 122.566 120.400 -0.805 0.000 2.686 37 D HA 0.186 4.825 4.640 -0.001 0.000 0.249 37 D C 0.272 176.132 176.300 -0.733 0.000 1.260 37 D CA -0.129 53.532 54.000 -0.564 0.000 0.910 37 D CB 1.949 42.556 40.800 -0.321 0.000 1.323 37 D HN 0.472 nan 8.370 nan 0.000 0.561 38 S N 2.256 117.677 115.700 -0.465 0.000 2.515 38 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 38 S C 0.608 175.123 174.600 -0.141 0.000 0.987 38 S CA 0.187 58.228 58.200 -0.264 0.000 0.936 38 S CB -0.094 63.172 63.200 0.111 0.000 0.766 38 S HN 0.355 nan 8.310 nan 0.000 0.528 39 D N 2.356 122.675 120.400 -0.136 0.000 2.885 39 D HA 0.642 5.281 4.640 -0.001 0.000 0.234 39 D C 0.045 176.285 176.300 -0.100 0.000 1.129 39 D CA 0.324 54.273 54.000 -0.086 0.000 0.991 39 D CB 0.100 40.861 40.800 -0.065 0.000 1.137 39 D HN 0.581 nan 8.370 nan 0.000 0.459 40 A N 0.013 122.773 122.820 -0.100 0.000 2.569 40 A HA 0.449 4.769 4.320 -0.001 0.000 0.290 40 A C 0.842 178.399 177.584 -0.044 0.000 1.136 40 A CA -0.643 51.347 52.037 -0.078 0.000 0.710 40 A CB 1.145 20.084 19.000 -0.101 0.000 1.303 40 A HN 0.109 nan 8.150 nan 0.000 0.413 41 E N 0.278 120.460 120.200 -0.030 0.000 2.047 41 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 41 E C -0.239 176.361 176.600 0.000 0.000 0.987 41 E CA 1.226 57.618 56.400 -0.012 0.000 0.799 41 E CB 0.077 29.771 29.700 -0.011 0.000 0.752 41 E HN 0.541 nan 8.360 nan 0.000 0.449 42 N N 1.384 120.084 118.700 -0.001 0.000 2.841 42 N HA 0.188 4.928 4.740 -0.001 0.000 0.257 42 N C -2.648 172.878 175.510 0.027 0.000 1.396 42 N CA -0.966 52.097 53.050 0.022 0.000 0.823 42 N CB 1.184 39.684 38.487 0.021 0.000 1.162 42 N HN 0.068 nan 8.380 nan 0.000 0.503 43 P HA 0.245 nan 4.420 nan 0.000 0.271 43 P C -0.155 177.257 177.300 0.186 0.000 1.216 43 P CA -0.138 62.950 63.100 -0.019 0.000 0.771 43 P CB 1.361 32.934 31.700 -0.212 0.000 0.864 44 R N 1.798 122.392 120.500 0.156 0.000 2.807 44 R HA 0.321 4.660 4.340 -0.001 0.000 0.276 44 R C -0.512 176.034 176.300 0.410 0.000 0.979 44 R CA -1.019 55.261 56.100 0.299 0.000 0.928 44 R CB 0.931 31.316 30.300 0.141 0.000 1.191 44 R HN 0.488 nan 8.270 nan 0.000 0.471 45 Y N 1.312 121.846 120.300 0.389 0.000 2.620 45 Y HA -0.035 4.515 4.550 -0.001 0.000 0.330 45 Y C 0.264 176.303 175.900 0.231 0.000 1.186 45 Y CA 1.250 59.578 58.100 0.381 0.000 1.467 45 Y CB 0.648 39.319 38.460 0.352 0.000 1.262 45 Y HN 0.402 nan 8.280 nan 0.000 0.550 46 E N 7.058 127.233 120.200 -0.041 0.000 2.317 46 E HA 0.330 4.679 4.350 -0.001 0.000 0.270 46 E C -2.652 173.754 176.600 -0.324 0.000 0.885 46 E CA -2.436 53.749 56.400 -0.359 0.000 0.760 46 E CB 2.010 31.543 29.700 -0.277 0.000 1.227 46 E HN 0.331 nan 8.360 nan 0.000 0.434 47 P HA 0.184 nan 4.420 nan 0.000 0.278 47 P C -0.311 176.863 177.300 -0.211 0.000 1.238 47 P CA -0.381 62.625 63.100 -0.157 0.000 0.794 47 P CB 0.981 32.593 31.700 -0.146 0.000 0.955 48 R N 0.812 121.187 120.500 -0.209 0.000 2.549 48 R HA 0.279 4.619 4.340 -0.001 0.000 0.344 48 R C 0.137 176.298 176.300 -0.231 0.000 0.979 48 R CA -0.150 55.822 56.100 -0.214 0.000 1.140 48 R CB 0.007 30.176 30.300 -0.218 0.000 1.377 48 R HN 0.435 nan 8.270 nan 0.000 0.541 49 V N -2.863 116.861 119.914 -0.316 0.000 3.114 49 V HA 0.484 4.604 4.120 -0.001 0.000 0.308 49 V C 1.184 177.055 176.094 -0.373 0.000 1.168 49 V CA -1.226 60.822 62.300 -0.421 0.000 1.015 49 V CB 2.811 34.133 31.823 -0.835 0.000 1.050 49 V HN -0.182 nan 8.190 nan 0.000 0.433 50 R N 1.967 122.312 120.500 -0.258 0.000 2.083 50 R HA -0.058 4.281 4.340 -0.001 0.000 0.237 50 R C 1.853 178.149 176.300 -0.006 0.000 1.137 50 R CA 2.867 58.916 56.100 -0.084 0.000 0.951 50 R CB -0.320 29.990 30.300 0.017 0.000 0.851 50 R HN 0.935 nan 8.270 nan 0.000 0.434 51 W N -1.742 119.607 121.300 0.082 0.000 3.077 51 W HA 0.056 4.715 4.660 -0.001 0.000 0.245 51 W C 0.409 177.014 176.519 0.143 0.000 1.316 51 W CA -0.082 57.320 57.345 0.095 0.000 1.537 51 W CB -0.294 29.210 29.460 0.074 0.000 1.131 51 W HN 0.054 nan 8.180 nan 0.000 0.695 52 M N 0.935 120.568 119.600 0.056 0.000 2.414 52 M HA 0.064 4.544 4.480 -0.001 0.000 0.251 52 M C 1.537 178.026 176.300 0.315 0.000 1.116 52 M CA 0.593 56.025 55.300 0.219 0.000 1.056 52 M CB -0.522 32.161 32.600 0.138 0.000 1.388 52 M HN 0.078 nan 8.290 nan 0.000 0.487 53 E N 0.257 120.555 120.200 0.164 0.000 2.338 53 E HA -0.138 4.212 4.350 -0.001 0.000 0.197 53 E C 1.195 177.903 176.600 0.180 0.000 1.007 53 E CA 0.648 57.122 56.400 0.124 0.000 0.849 53 E CB 0.180 29.898 29.700 0.031 0.000 0.774 53 E HN 0.460 nan 8.360 nan 0.000 0.506 54 Q N 0.171 120.095 119.800 0.208 0.000 2.280 54 Q HA 0.102 4.441 4.340 -0.001 0.000 0.201 54 Q C 0.089 176.226 176.000 0.228 0.000 0.890 54 Q CA 0.077 55.993 55.803 0.187 0.000 0.947 54 Q CB 0.852 29.677 28.738 0.146 0.000 1.081 54 Q HN 0.081 nan 8.270 nan 0.000 0.502 55 V N 3.650 123.757 119.914 0.320 0.000 2.614 55 V HA -0.022 4.098 4.120 -0.001 0.000 0.291 55 V C 0.949 177.251 176.094 0.347 0.000 1.049 55 V CA -0.410 62.043 62.300 0.256 0.000 1.038 55 V CB 0.821 32.695 31.823 0.085 0.000 0.980 55 V HN 0.308 nan 8.190 nan 0.000 0.481 56 E N 6.740 127.067 120.200 0.212 0.000 2.436 56 E HA -0.008 4.342 4.350 -0.001 0.000 0.262 56 E C -2.015 174.782 176.600 0.328 0.000 1.063 56 E CA -1.092 55.445 56.400 0.228 0.000 0.944 56 E CB 0.385 30.179 29.700 0.156 0.000 0.950 56 E HN 0.362 nan 8.360 nan 0.000 0.444 57 P HA -0.199 nan 4.420 nan 0.000 0.217 57 P C 1.247 178.724 177.300 0.294 0.000 1.148 57 P CA 1.655 64.994 63.100 0.398 0.000 0.828 57 P CB 0.082 31.924 31.700 0.237 0.000 0.783 58 E N -1.428 118.882 120.200 0.184 0.000 2.110 58 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 58 E C 1.916 178.548 176.600 0.053 0.000 0.988 58 E CA 0.760 57.226 56.400 0.110 0.000 0.804 58 E CB -0.484 29.273 29.700 0.095 0.000 0.745 58 E HN 0.222 nan 8.360 nan 0.000 0.458 59 Y N -0.383 119.849 120.300 -0.113 0.000 2.181 59 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 59 Y C 1.562 177.230 175.900 -0.387 0.000 1.146 59 Y CA 2.149 60.062 58.100 -0.313 0.000 1.164 59 Y CB -0.458 37.735 38.460 -0.444 0.000 0.982 59 Y HN 0.120 nan 8.280 nan 0.000 0.515 60 W N 0.374 121.761 121.300 0.145 0.000 2.388 60 W HA -0.082 4.577 4.660 -0.001 0.000 0.294 60 W C 2.432 178.927 176.519 -0.041 0.000 1.212 60 W CA 1.099 58.492 57.345 0.081 0.000 1.271 60 W CB -0.386 29.188 29.460 0.190 0.000 1.126 60 W HN 0.143 nan 8.180 nan 0.000 0.535 61 E N 1.031 121.318 120.200 0.145 0.000 2.046 61 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 61 E C 2.086 178.637 176.600 -0.081 0.000 0.982 61 E CA 1.404 57.838 56.400 0.057 0.000 0.800 61 E CB -0.258 29.480 29.700 0.063 0.000 0.756 61 E HN 0.078 nan 8.360 nan 0.000 0.449 62 R N 0.041 120.445 120.500 -0.161 0.000 2.083 62 R HA -0.054 4.285 4.340 -0.001 0.000 0.237 62 R C 2.179 178.245 176.300 -0.389 0.000 1.137 62 R CA 1.555 57.507 56.100 -0.247 0.000 0.951 62 R CB -0.340 29.805 30.300 -0.259 0.000 0.851 62 R HN 0.285 nan 8.270 nan 0.000 0.434 63 N N -0.368 117.969 118.700 -0.605 0.000 2.396 63 N HA -0.083 4.657 4.740 -0.001 0.000 0.180 63 N C 1.440 176.546 175.510 -0.672 0.000 1.028 63 N CA 1.201 53.706 53.050 -0.908 0.000 0.893 63 N CB 0.015 37.464 38.487 -1.730 0.000 0.967 63 N HN 0.217 nan 8.380 nan 0.000 0.440 64 T N 1.472 115.839 114.554 -0.312 0.000 2.708 64 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 64 T C 1.830 176.357 174.700 -0.288 0.000 1.037 64 T CA 0.989 62.991 62.100 -0.163 0.000 1.146 64 T CB -0.027 68.874 68.868 0.055 0.000 0.865 64 T HN 0.165 nan 8.240 nan 0.000 0.435 65 Q N 0.523 120.186 119.800 -0.227 0.000 2.119 65 Q HA 0.100 4.440 4.340 -0.001 0.000 0.201 65 Q C 2.361 178.202 176.000 -0.264 0.000 0.972 65 Q CA 1.024 56.703 55.803 -0.207 0.000 0.847 65 Q CB -0.559 28.090 28.738 -0.149 0.000 0.903 65 Q HN 0.554 nan 8.270 nan 0.000 0.433 66 I N 0.384 120.765 120.570 -0.315 0.000 2.315 66 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 66 I C 2.221 178.130 176.117 -0.347 0.000 1.117 66 I CA 0.961 62.077 61.300 -0.308 0.000 1.404 66 I CB -0.334 37.466 38.000 -0.333 0.000 1.071 66 I HN 0.048 nan 8.210 nan 0.000 0.419 67 A N 0.788 123.331 122.820 -0.462 0.000 1.930 67 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 67 A C 2.299 179.454 177.584 -0.715 0.000 1.175 67 A CA 1.448 53.124 52.037 -0.602 0.000 0.627 67 A CB -0.380 18.035 19.000 -0.977 0.000 0.815 67 A HN 0.302 nan 8.150 nan 0.000 0.443 68 K N -0.712 119.331 120.400 -0.596 0.000 2.148 68 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 68 K C 2.064 178.479 176.600 -0.308 0.000 1.050 68 K CA 0.945 57.020 56.287 -0.354 0.000 0.942 68 K CB -0.350 32.038 32.500 -0.186 0.000 0.724 68 K HN 0.472 nan 8.250 nan 0.000 0.446 69 G N 1.579 110.207 108.800 -0.287 0.000 2.408 69 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 69 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 69 G C 1.350 176.099 174.900 -0.253 0.000 1.150 69 G CA 0.533 45.500 45.100 -0.222 0.000 0.776 69 G HN 0.201 nan 8.290 nan 0.000 0.542 70 N N 0.425 118.907 118.700 -0.364 0.000 2.270 70 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 70 N C 2.033 177.064 175.510 -0.797 0.000 1.016 70 N CA 0.988 53.790 53.050 -0.413 0.000 0.870 70 N CB -0.216 38.087 38.487 -0.308 0.000 0.979 70 N HN 0.585 nan 8.380 nan 0.000 0.431 71 E N 1.212 120.733 120.200 -1.132 0.000 2.058 71 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 71 E C 1.607 178.030 176.600 -0.295 0.000 0.997 71 E CA 1.220 57.064 56.400 -0.928 0.000 0.801 71 E CB 0.098 29.507 29.700 -0.485 0.000 0.746 71 E HN 0.394 nan 8.360 nan 0.000 0.450 72 Q N -0.035 119.635 119.800 -0.216 0.000 2.119 72 Q HA -0.107 4.233 4.340 -0.001 0.000 0.201 72 Q C 2.296 178.266 176.000 -0.050 0.000 0.972 72 Q CA 1.246 56.990 55.803 -0.099 0.000 0.847 72 Q CB 0.011 28.690 28.738 -0.097 0.000 0.903 72 Q HN 0.404 nan 8.270 nan 0.000 0.433 73 I N -0.372 120.183 120.570 -0.026 0.000 2.252 73 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 73 I C 1.658 177.839 176.117 0.106 0.000 1.102 73 I CA 0.936 62.265 61.300 0.048 0.000 1.385 73 I CB -0.108 37.966 38.000 0.123 0.000 1.064 73 I HN 0.137 nan 8.210 nan 0.000 0.414 74 F N 1.146 121.056 119.950 -0.067 0.000 2.216 74 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 74 F C 2.619 178.360 175.800 -0.098 0.000 1.085 74 F CA 1.277 59.269 58.000 -0.014 0.000 1.326 74 F CB -0.646 38.538 39.000 0.307 0.000 1.027 74 F HN -0.070 nan 8.300 nan 0.000 0.497 75 R N -0.594 119.965 120.500 0.098 0.000 2.075 75 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 75 R C 2.187 178.438 176.300 -0.081 0.000 1.126 75 R CA 1.380 57.495 56.100 0.024 0.000 0.963 75 R CB -0.652 29.661 30.300 0.021 0.000 0.858 75 R HN 0.139 nan 8.270 nan 0.000 0.435 76 V N 1.662 121.506 119.914 -0.117 0.000 2.379 76 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 76 V C 1.633 177.547 176.094 -0.299 0.000 1.044 76 V CA 1.632 63.831 62.300 -0.169 0.000 1.036 76 V CB -0.489 31.253 31.823 -0.135 0.000 0.664 76 V HN 0.323 nan 8.190 nan 0.000 0.453 77 N N 0.373 118.809 118.700 -0.439 0.000 2.166 77 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 77 N C 1.750 176.812 175.510 -0.746 0.000 1.019 77 N CA 1.265 53.861 53.050 -0.757 0.000 0.856 77 N CB -0.464 37.198 38.487 -1.374 0.000 0.993 77 N HN 0.389 nan 8.380 nan 0.000 0.426 78 L N 0.373 121.287 121.223 -0.515 0.000 2.083 78 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 78 L C 2.535 179.254 176.870 -0.251 0.000 1.083 78 L CA 0.976 55.656 54.840 -0.267 0.000 0.752 78 L CB -0.220 41.825 42.059 -0.023 0.000 0.899 78 L HN 0.095 nan 8.230 nan 0.000 0.433 79 R N -0.080 120.283 120.500 -0.229 0.000 2.066 79 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 79 R C 2.176 178.303 176.300 -0.288 0.000 1.131 79 R CA 2.175 58.159 56.100 -0.194 0.000 0.955 79 R CB -0.891 29.325 30.300 -0.141 0.000 0.851 79 R HN 0.136 nan 8.270 nan 0.000 0.432 80 T N 0.475 114.783 114.554 -0.409 0.000 2.720 80 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 80 T C 1.776 176.021 174.700 -0.759 0.000 1.037 80 T CA 1.539 63.281 62.100 -0.596 0.000 1.144 80 T CB -0.519 67.917 68.868 -0.719 0.000 0.864 80 T HN 0.466 nan 8.240 nan 0.000 0.444 81 A N 1.066 123.452 122.820 -0.723 0.000 1.933 81 A HA 0.043 4.362 4.320 -0.001 0.000 0.218 81 A C 2.294 179.663 177.584 -0.358 0.000 1.175 81 A CA 1.035 52.648 52.037 -0.708 0.000 0.628 81 A CB -0.788 17.406 19.000 -1.343 0.000 0.814 81 A HN 0.478 nan 8.150 nan 0.000 0.444 82 L N -1.078 119.972 121.223 -0.288 0.000 2.042 82 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 82 L C 2.850 179.703 176.870 -0.029 0.000 1.076 82 L CA 1.859 56.631 54.840 -0.112 0.000 0.749 82 L CB -0.476 41.526 42.059 -0.096 0.000 0.893 82 L HN 0.457 nan 8.230 nan 0.000 0.432 83 R N -0.825 119.632 120.500 -0.073 0.000 2.066 83 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 83 R C 2.478 178.839 176.300 0.101 0.000 1.131 83 R CA 1.576 57.680 56.100 0.006 0.000 0.955 83 R CB -0.265 30.030 30.300 -0.008 0.000 0.851 83 R HN 0.216 nan 8.270 nan 0.000 0.432 84 Y N -0.634 119.586 120.300 -0.132 0.000 2.274 84 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 84 Y C 1.405 177.128 175.900 -0.294 0.000 1.145 84 Y CA 0.875 58.838 58.100 -0.228 0.000 1.203 84 Y CB -0.474 37.807 38.460 -0.299 0.000 0.984 84 Y HN 0.151 nan 8.280 nan 0.000 0.533 85 Y N -0.476 119.896 120.300 0.120 0.000 2.485 85 Y HA 0.153 4.703 4.550 -0.001 0.000 0.260 85 Y C 0.901 176.850 175.900 0.082 0.000 1.173 85 Y CA -0.421 57.747 58.100 0.113 0.000 1.252 85 Y CB -0.266 38.297 38.460 0.171 0.000 1.123 85 Y HN 0.033 nan 8.280 nan 0.000 0.524 86 N N 1.629 120.419 118.700 0.151 0.000 2.725 86 N HA -0.247 4.492 4.740 -0.001 0.000 0.251 86 N C -0.790 174.790 175.510 0.117 0.000 1.031 86 N CA 0.608 53.720 53.050 0.104 0.000 0.720 86 N CB -0.881 37.653 38.487 0.078 0.000 0.930 86 N HN 0.493 nan 8.380 nan 0.000 0.543 87 Q N -0.144 119.730 119.800 0.124 0.000 2.222 87 Q HA 0.469 4.809 4.340 -0.001 0.000 0.252 87 Q C 0.124 176.184 176.000 0.101 0.000 0.926 87 Q CA -0.628 55.251 55.803 0.126 0.000 0.899 87 Q CB 1.082 29.898 28.738 0.130 0.000 1.250 87 Q HN 0.316 nan 8.270 nan 0.000 0.441 88 S N 0.805 116.572 115.700 0.111 0.000 2.589 88 S HA 0.321 4.790 4.470 -0.001 0.000 0.265 88 S C -0.081 174.586 174.600 0.112 0.000 1.342 88 S CA -0.585 57.671 58.200 0.093 0.000 1.005 88 S CB 0.762 64.011 63.200 0.082 0.000 0.909 88 S HN 0.691 nan 8.310 nan 0.000 0.555 89 A N 0.491 123.361 122.820 0.084 0.000 2.259 89 A HA 0.664 4.983 4.320 -0.001 0.000 0.278 89 A C 1.479 179.118 177.584 0.091 0.000 1.107 89 A CA 0.050 52.139 52.037 0.088 0.000 0.828 89 A CB -0.728 18.305 19.000 0.056 0.000 1.111 89 A HN 1.726 nan 8.150 nan 0.000 0.498 90 G N -1.405 107.448 108.800 0.088 0.000 2.268 90 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.240 90 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.240 90 G C 0.987 175.918 174.900 0.051 0.000 1.010 90 G CA 0.564 45.701 45.100 0.062 0.000 0.618 90 G HN 1.930 nan 8.290 nan 0.000 0.516 91 G N -0.070 108.770 108.800 0.066 0.000 2.616 91 G HA2 0.527 4.487 3.960 -0.001 0.000 0.268 91 G HA3 0.527 4.487 3.960 -0.001 0.000 0.268 91 G C 0.186 175.034 174.900 -0.086 0.000 1.213 91 G CA 1.002 46.078 45.100 -0.041 0.000 0.926 91 G HN 1.207 nan 8.290 nan 0.000 0.523 92 S N -0.748 114.819 115.700 -0.221 0.000 2.489 92 S HA 0.579 5.048 4.470 -0.001 0.000 0.291 92 S C -0.644 173.706 174.600 -0.416 0.000 1.151 92 S CA -0.758 57.338 58.200 -0.174 0.000 1.082 92 S CB 0.371 63.517 63.200 -0.089 0.000 1.019 92 S HN 0.568 nan 8.310 nan 0.000 0.492 93 H N 1.173 120.265 119.070 0.036 0.000 2.928 93 H HA 0.507 5.063 4.556 -0.001 0.000 0.371 93 H C -0.293 175.069 175.328 0.055 0.000 1.186 93 H CA -0.552 55.496 56.048 -0.000 0.000 1.134 93 H CB 1.827 31.637 29.762 0.079 0.000 1.824 93 H HN 0.744 nan 8.280 nan 0.000 0.554 94 T N -1.231 113.402 114.554 0.132 0.000 2.908 94 T HA 0.616 4.966 4.350 -0.001 0.000 0.290 94 T C -0.965 173.924 174.700 0.316 0.000 1.034 94 T CA -0.765 61.452 62.100 0.195 0.000 1.010 94 T CB 1.842 70.775 68.868 0.109 0.000 1.068 94 T HN 0.306 nan 8.240 nan 0.000 0.481 95 F N 0.776 120.846 119.950 0.199 0.000 2.556 95 F HA 0.619 5.145 4.527 -0.001 0.000 0.314 95 F C -0.581 175.348 175.800 0.214 0.000 1.106 95 F CA -0.592 57.474 58.000 0.111 0.000 0.911 95 F CB 2.339 41.247 39.000 -0.153 0.000 1.190 95 F HN 0.741 nan 8.300 nan 0.000 0.448 96 Q N 4.785 124.439 119.800 -0.244 0.000 2.397 96 Q HA 0.537 4.877 4.340 -0.001 0.000 0.275 96 Q C -1.342 174.713 176.000 0.091 0.000 1.090 96 Q CA -1.157 54.735 55.803 0.148 0.000 0.809 96 Q CB 3.227 32.036 28.738 0.117 0.000 1.362 96 Q HN 0.661 nan 8.270 nan 0.000 0.431 97 R N 2.391 123.135 120.500 0.406 0.000 2.621 97 R HA 0.551 4.890 4.340 -0.001 0.000 0.284 97 R C -1.642 174.702 176.300 0.073 0.000 0.998 97 R CA -0.591 55.574 56.100 0.109 0.000 0.895 97 R CB 1.640 32.054 30.300 0.191 0.000 1.195 97 R HN 0.569 nan 8.270 nan 0.000 0.450 98 M N 5.764 125.327 119.600 -0.062 0.000 2.259 98 M HA 0.329 4.808 4.480 -0.001 0.000 0.304 98 M C -1.922 174.360 176.300 -0.030 0.000 1.019 98 M CA -0.645 54.544 55.300 -0.185 0.000 0.922 98 M CB 1.495 33.924 32.600 -0.284 0.000 1.600 98 M HN 0.766 nan 8.290 nan 0.000 0.433 99 Y N 2.105 122.301 120.300 -0.173 0.000 2.669 99 Y HA 0.962 5.512 4.550 -0.000 0.000 0.335 99 Y C -0.311 175.666 175.900 0.128 0.000 1.116 99 Y CA -0.440 57.674 58.100 0.023 0.000 1.081 99 Y CB 1.369 39.853 38.460 0.041 0.000 1.297 99 Y HN 0.913 nan 8.280 nan 0.000 0.484 100 G N -0.758 108.241 108.800 0.333 0.000 2.369 100 G HA2 0.404 4.364 3.960 -0.001 0.000 0.293 100 G HA3 0.404 4.364 3.960 -0.001 0.000 0.293 100 G C -1.646 173.478 174.900 0.374 0.000 1.301 100 G CA -0.547 44.725 45.100 0.286 0.000 0.913 100 G HN 1.638 nan 8.290 nan 0.000 0.540 101 c N -1.386 117.391 118.600 0.295 0.000 2.898 101 c HA 0.950 5.520 4.570 -0.001 0.000 0.304 101 c C -0.546 173.674 174.090 0.217 0.000 1.237 101 c CA -1.115 55.356 56.329 0.238 0.000 1.529 101 c CB 1.335 43.955 42.510 0.183 0.000 2.021 101 c HN 0.969 nan 8.230 nan 0.000 0.474 102 E N 0.769 121.070 120.200 0.168 0.000 2.238 102 E HA 0.676 5.026 4.350 -0.001 0.000 0.267 102 E C -0.703 175.952 176.600 0.092 0.000 0.887 102 E CA -0.726 55.754 56.400 0.134 0.000 0.769 102 E CB 2.414 32.184 29.700 0.117 0.000 1.187 102 E HN 0.856 nan 8.360 nan 0.000 0.416 103 V N -0.911 119.057 119.914 0.090 0.000 2.914 103 V HA 0.887 5.006 4.120 -0.001 0.000 0.314 103 V C 0.239 176.301 176.094 -0.054 0.000 1.084 103 V CA -0.575 61.754 62.300 0.049 0.000 0.963 103 V CB 1.550 33.457 31.823 0.140 0.000 1.025 103 V HN 0.730 nan 8.190 nan 0.000 0.432 104 G N 1.502 110.235 108.800 -0.112 0.000 2.574 104 G HA2 0.429 4.389 3.960 -0.001 0.000 0.248 104 G HA3 0.429 4.389 3.960 -0.001 0.000 0.248 104 G C 0.840 175.533 174.900 -0.345 0.000 1.422 104 G CA 0.123 45.108 45.100 -0.193 0.000 1.051 104 G HN 1.208 nan 8.290 nan 0.000 0.560 105 S N 0.283 115.780 115.700 -0.338 0.000 2.453 105 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 105 S C 1.560 175.828 174.600 -0.555 0.000 1.005 105 S CA 1.465 59.390 58.200 -0.457 0.000 0.949 105 S CB -0.174 62.863 63.200 -0.272 0.000 0.774 105 S HN 0.701 nan 8.310 nan 0.000 0.510 106 D N -0.374 119.827 120.400 -0.332 0.000 2.363 106 D HA -0.100 4.539 4.640 -0.001 0.000 0.220 106 D C 0.384 176.661 176.300 -0.038 0.000 0.994 106 D CA -0.026 53.871 54.000 -0.172 0.000 0.890 106 D CB -0.859 39.903 40.800 -0.063 0.000 0.906 106 D HN 0.633 nan 8.370 nan 0.000 0.530 107 W N -0.116 121.185 121.300 0.002 0.000 2.062 107 W HA -0.265 4.395 4.660 -0.001 0.000 0.257 107 W C 0.275 176.790 176.519 -0.006 0.000 1.024 107 W CA -0.026 57.319 57.345 -0.001 0.000 0.471 107 W CB -1.661 27.788 29.460 -0.018 0.000 2.039 107 W HN -0.049 nan 8.180 nan 0.000 1.321 108 R N 1.032 121.618 120.500 0.144 0.000 2.615 108 R HA 0.425 4.765 4.340 -0.001 0.000 0.270 108 R C 0.221 176.560 176.300 0.065 0.000 1.081 108 R CA -1.018 55.135 56.100 0.088 0.000 1.154 108 R CB 0.487 30.814 30.300 0.044 0.000 1.063 108 R HN -0.056 nan 8.270 nan 0.000 0.519 109 L N 2.749 124.002 121.223 0.051 0.000 2.534 109 L HA -0.019 4.321 4.340 -0.001 0.000 0.271 109 L C 0.700 177.573 176.870 0.005 0.000 1.178 109 L CA 0.703 55.564 54.840 0.036 0.000 0.907 109 L CB 0.267 42.341 42.059 0.025 0.000 1.164 109 L HN 0.639 nan 8.230 nan 0.000 0.482 110 L N 3.711 124.933 121.223 -0.002 0.000 2.168 110 L HA 0.180 4.519 4.340 -0.001 0.000 0.203 110 L C 0.686 177.525 176.870 -0.051 0.000 1.078 110 L CA 0.363 55.187 54.840 -0.027 0.000 0.780 110 L CB -0.061 41.980 42.059 -0.029 0.000 0.939 110 L HN 0.720 nan 8.230 nan 0.000 0.451 111 R N -0.236 120.228 120.500 -0.060 0.000 2.515 111 R HA 0.509 4.849 4.340 -0.001 0.000 0.278 111 R C -0.973 175.210 176.300 -0.195 0.000 1.107 111 R CA -0.192 55.815 56.100 -0.156 0.000 0.945 111 R CB 1.364 31.559 30.300 -0.175 0.000 1.219 111 R HN -0.016 nan 8.270 nan 0.000 0.434 112 G N 2.337 110.986 108.800 -0.252 0.000 2.454 112 G HA2 0.625 4.584 3.960 -0.001 0.000 0.329 112 G HA3 0.625 4.584 3.960 -0.001 0.000 0.329 112 G C -1.655 173.022 174.900 -0.372 0.000 1.177 112 G CA -0.512 44.486 45.100 -0.171 0.000 0.951 112 G HN 0.406 nan 8.290 nan 0.000 0.485 113 Y N -0.629 119.733 120.300 0.103 0.000 2.457 113 Y HA 0.579 5.129 4.550 -0.001 0.000 0.343 113 Y C -0.231 175.763 175.900 0.156 0.000 0.994 113 Y CA -0.847 57.312 58.100 0.098 0.000 1.031 113 Y CB 3.129 41.627 38.460 0.063 0.000 1.246 113 Y HN 0.565 nan 8.280 nan 0.000 0.449 114 E N 3.288 123.671 120.200 0.306 0.000 2.466 114 E HA 0.322 4.671 4.350 -0.001 0.000 0.308 114 E C -1.823 174.979 176.600 0.338 0.000 0.933 114 E CA -0.538 56.037 56.400 0.292 0.000 0.800 114 E CB 0.832 30.704 29.700 0.287 0.000 1.434 114 E HN 0.609 nan 8.360 nan 0.000 0.389 115 Q N 2.424 122.337 119.800 0.189 0.000 2.391 115 Q HA 0.523 4.863 4.340 -0.001 0.000 0.279 115 Q C -1.237 174.779 176.000 0.027 0.000 1.028 115 Q CA -1.034 54.921 55.803 0.253 0.000 0.836 115 Q CB 1.574 30.456 28.738 0.239 0.000 1.414 115 Q HN 0.353 nan 8.270 nan 0.000 0.397 116 Y N -0.068 120.385 120.300 0.255 0.000 2.524 116 Y HA 0.864 5.414 4.550 -0.000 0.000 0.344 116 Y C -0.442 175.480 175.900 0.037 0.000 1.012 116 Y CA -0.724 57.429 58.100 0.088 0.000 1.068 116 Y CB 2.766 41.309 38.460 0.138 0.000 1.249 116 Y HN 0.900 nan 8.280 nan 0.000 0.468 117 A N 1.396 124.194 122.820 -0.036 0.000 2.515 117 A HA 0.669 4.988 4.320 -0.001 0.000 0.298 117 A C -2.501 175.008 177.584 -0.126 0.000 1.059 117 A CA -0.675 51.373 52.037 0.018 0.000 0.698 117 A CB 1.210 20.237 19.000 0.045 0.000 1.289 117 A HN 0.632 nan 8.150 nan 0.000 0.404 118 Y N 1.267 121.521 120.300 -0.077 0.000 2.341 118 Y HA 0.459 5.009 4.550 -0.001 0.000 0.338 118 Y C 0.021 175.902 175.900 -0.030 0.000 0.965 118 Y CA -0.754 57.315 58.100 -0.053 0.000 1.108 118 Y CB 1.192 39.629 38.460 -0.038 0.000 1.180 118 Y HN 0.891 nan 8.280 nan 0.000 0.458 119 D N 4.331 124.405 120.400 -0.542 0.000 2.811 119 D HA -0.194 4.446 4.640 -0.001 0.000 0.231 119 D C 1.077 177.270 176.300 -0.179 0.000 1.157 119 D CA 2.053 55.802 54.000 -0.419 0.000 0.716 119 D CB -1.178 39.264 40.800 -0.597 0.000 1.077 119 D HN 1.277 nan 8.370 nan 0.000 0.428 120 G N -2.058 106.689 108.800 -0.087 0.000 2.141 120 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.231 120 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.231 120 G C 0.365 175.265 174.900 0.001 0.000 0.984 120 G CA 0.203 45.287 45.100 -0.026 0.000 0.660 120 G HN 0.585 nan 8.290 nan 0.000 0.525 121 C N 0.828 120.135 119.300 0.011 0.000 2.563 121 C HA 0.596 5.055 4.460 -0.001 0.000 0.314 121 C C 0.170 175.234 174.990 0.123 0.000 1.199 121 C CA -1.114 57.937 59.018 0.056 0.000 1.564 121 C CB 1.433 29.199 27.740 0.042 0.000 2.173 121 C HN 0.477 nan 8.230 nan 0.000 0.485 122 D N 0.918 121.396 120.400 0.130 0.000 2.648 122 D HA -0.027 4.612 4.640 -0.001 0.000 0.229 122 D C -0.057 176.396 176.300 0.254 0.000 1.119 122 D CA 0.854 54.955 54.000 0.169 0.000 0.850 122 D CB 0.350 41.228 40.800 0.130 0.000 1.169 122 D HN 0.697 nan 8.370 nan 0.000 0.489 123 Y N 2.586 122.977 120.300 0.151 0.000 2.740 123 Y HA 0.403 4.952 4.550 -0.001 0.000 0.257 123 Y C 0.083 176.065 175.900 0.137 0.000 1.064 123 Y CA -0.036 58.168 58.100 0.173 0.000 1.351 123 Y CB 0.622 39.195 38.460 0.189 0.000 1.439 123 Y HN 0.430 nan 8.280 nan 0.000 0.488 124 I N 0.781 121.467 120.570 0.193 0.000 2.752 124 I HA 0.672 4.842 4.170 -0.001 0.000 0.295 124 I C -1.863 174.520 176.117 0.442 0.000 1.219 124 I CA -0.954 60.432 61.300 0.143 0.000 1.030 124 I CB 2.049 39.966 38.000 -0.137 0.000 1.259 124 I HN 0.191 nan 8.210 nan 0.000 0.423 125 A N 6.183 129.288 122.820 0.476 0.000 2.486 125 A HA 0.683 5.002 4.320 -0.001 0.000 0.300 125 A C -1.749 176.143 177.584 0.513 0.000 1.048 125 A CA -0.538 51.799 52.037 0.500 0.000 0.696 125 A CB 1.659 20.837 19.000 0.298 0.000 1.278 125 A HN 0.643 nan 8.150 nan 0.000 0.405 126 L N 2.130 123.556 121.223 0.338 0.000 2.367 126 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 126 L C 0.168 176.994 176.870 -0.072 0.000 1.129 126 L CA 0.004 54.737 54.840 -0.177 0.000 0.839 126 L CB 0.100 41.974 42.059 -0.309 0.000 1.133 126 L HN 0.727 nan 8.230 nan 0.000 0.453 127 N N 3.205 121.824 118.700 -0.136 0.000 2.354 127 N HA 0.043 4.783 4.740 -0.001 0.000 0.246 127 N C 0.802 176.252 175.510 -0.100 0.000 1.285 127 N CA -0.264 52.743 53.050 -0.071 0.000 0.925 127 N CB 0.386 38.837 38.487 -0.060 0.000 1.174 127 N HN 0.604 nan 8.380 nan 0.000 0.478 128 E N 0.118 120.270 120.200 -0.079 0.000 2.160 128 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 128 E C 0.513 177.052 176.600 -0.102 0.000 0.991 128 E CA 1.246 57.584 56.400 -0.103 0.000 0.810 128 E CB -0.097 29.553 29.700 -0.082 0.000 0.742 128 E HN 0.582 nan 8.360 nan 0.000 0.466 129 D N 0.471 120.817 120.400 -0.089 0.000 2.350 129 D HA -0.157 4.483 4.640 -0.001 0.000 0.216 129 D C 0.991 177.231 176.300 -0.100 0.000 0.968 129 D CA 0.354 54.305 54.000 -0.082 0.000 0.894 129 D CB -0.462 40.297 40.800 -0.068 0.000 0.909 129 D HN 0.182 nan 8.370 nan 0.000 0.520 130 L N -1.862 119.278 121.223 -0.138 0.000 4.001 130 L HA -0.315 4.025 4.340 -0.001 0.000 0.413 130 L C 1.122 177.881 176.870 -0.185 0.000 1.185 130 L CA 0.853 55.595 54.840 -0.164 0.000 0.963 130 L CB -1.725 40.277 42.059 -0.096 0.000 1.976 130 L HN 0.163 nan 8.230 nan 0.000 0.939 131 K N -0.913 119.369 120.400 -0.198 0.000 2.462 131 K HA 0.174 4.493 4.320 -0.001 0.000 0.201 131 K C 0.827 177.302 176.600 -0.209 0.000 1.268 131 K CA 1.065 57.259 56.287 -0.155 0.000 0.933 131 K CB 0.991 33.443 32.500 -0.080 0.000 1.162 131 K HN 0.505 nan 8.250 nan 0.000 0.527 132 T N -2.005 112.384 114.554 -0.275 0.000 2.906 132 T HA 0.529 4.878 4.350 -0.001 0.000 0.295 132 T C -1.178 173.311 174.700 -0.352 0.000 1.075 132 T CA -0.905 61.066 62.100 -0.214 0.000 1.005 132 T CB 1.229 70.071 68.868 -0.044 0.000 1.136 132 T HN 0.057 nan 8.240 nan 0.000 0.498 133 W N 0.237 121.597 121.300 0.100 0.000 2.578 133 W HA 0.604 5.264 4.660 -0.001 0.000 0.346 133 W C -0.185 176.368 176.519 0.057 0.000 1.075 133 W CA -0.724 56.687 57.345 0.109 0.000 1.233 133 W CB 1.753 31.292 29.460 0.133 0.000 1.358 133 W HN 0.580 nan 8.180 nan 0.000 0.574 134 T N 2.332 117.071 114.554 0.309 0.000 2.809 134 T HA 0.583 4.933 4.350 -0.001 0.000 0.296 134 T C -0.158 174.615 174.700 0.123 0.000 1.015 134 T CA -0.497 61.703 62.100 0.167 0.000 0.954 134 T CB 0.638 69.581 68.868 0.124 0.000 0.950 134 T HN 0.510 nan 8.240 nan 0.000 0.450 135 A N 2.291 125.127 122.820 0.026 0.000 2.363 135 A HA 0.703 5.022 4.320 -0.001 0.000 0.270 135 A C 1.389 178.935 177.584 -0.063 0.000 1.121 135 A CA -0.349 51.626 52.037 -0.103 0.000 0.800 135 A CB 0.287 19.181 19.000 -0.177 0.000 1.052 135 A HN 0.974 nan 8.150 nan 0.000 0.493 136 A N 1.814 124.585 122.820 -0.081 0.000 2.072 136 A HA 0.346 4.665 4.320 -0.001 0.000 0.216 136 A C 0.593 178.182 177.584 0.009 0.000 1.156 136 A CA 1.522 53.559 52.037 0.001 0.000 0.701 136 A CB -0.282 18.750 19.000 0.053 0.000 0.816 136 A HN 0.946 nan 8.150 nan 0.000 0.458 137 D N -4.255 116.125 120.400 -0.033 0.000 2.759 137 D HA 0.271 4.911 4.640 -0.001 0.000 0.321 137 D C 0.567 176.816 176.300 -0.085 0.000 1.267 137 D CA -0.681 53.313 54.000 -0.010 0.000 0.933 137 D CB -0.205 40.651 40.800 0.093 0.000 1.431 137 D HN -0.187 nan 8.370 nan 0.000 0.504 138 M N 0.033 119.586 119.600 -0.079 0.000 2.159 138 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 138 M C 2.035 178.199 176.300 -0.226 0.000 1.063 138 M CA 1.928 57.146 55.300 -0.136 0.000 1.110 138 M CB -1.396 31.139 32.600 -0.108 0.000 1.374 138 M HN 0.700 nan 8.290 nan 0.000 0.411 139 A N 0.139 122.801 122.820 -0.263 0.000 1.908 139 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 139 A C 2.317 179.689 177.584 -0.353 0.000 1.181 139 A CA 2.109 53.895 52.037 -0.417 0.000 0.627 139 A CB -0.791 17.730 19.000 -0.798 0.000 0.818 139 A HN 0.502 nan 8.150 nan 0.000 0.445 140 A N -1.241 121.363 122.820 -0.360 0.000 2.119 140 A HA 0.219 4.539 4.320 -0.001 0.000 0.216 140 A C 1.900 179.200 177.584 -0.473 0.000 1.152 140 A CA 1.086 52.723 52.037 -0.667 0.000 0.708 140 A CB -0.417 17.900 19.000 -1.139 0.000 0.805 140 A HN 0.501 nan 8.150 nan 0.000 0.460 141 L N -0.211 120.809 121.223 -0.339 0.000 2.187 141 L HA -0.093 4.247 4.340 -0.001 0.000 0.213 141 L C 2.050 178.770 176.870 -0.250 0.000 1.100 141 L CA 1.482 56.170 54.840 -0.253 0.000 0.765 141 L CB -0.304 41.636 42.059 -0.197 0.000 0.904 141 L HN 0.518 nan 8.230 nan 0.000 0.437 142 I N -1.638 118.740 120.570 -0.319 0.000 2.353 142 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 142 I C 2.016 177.985 176.117 -0.246 0.000 1.119 142 I CA 1.451 62.584 61.300 -0.277 0.000 1.417 142 I CB -0.102 37.643 38.000 -0.425 0.000 1.078 142 I HN 0.267 nan 8.210 nan 0.000 0.421 143 T N 0.775 115.115 114.554 -0.356 0.000 2.746 143 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 143 T C 1.851 176.076 174.700 -0.792 0.000 1.039 143 T CA 1.703 63.427 62.100 -0.626 0.000 1.142 143 T CB -0.234 68.192 68.868 -0.736 0.000 0.866 143 T HN 0.331 nan 8.240 nan 0.000 0.444 144 K N 0.288 120.353 120.400 -0.559 0.000 2.074 144 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 144 K C 2.278 178.806 176.600 -0.120 0.000 1.048 144 K CA 1.555 57.640 56.287 -0.338 0.000 0.926 144 K CB -0.263 32.155 32.500 -0.136 0.000 0.713 144 K HN 0.508 nan 8.250 nan 0.000 0.444 145 H N 0.416 119.382 119.070 -0.174 0.000 2.357 145 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 145 H C 1.728 177.036 175.328 -0.033 0.000 1.082 145 H CA 1.741 57.743 56.048 -0.077 0.000 1.342 145 H CB 0.320 30.029 29.762 -0.088 0.000 1.389 145 H HN 0.190 nan 8.280 nan 0.000 0.511 146 K N -0.208 120.149 120.400 -0.071 0.000 2.057 146 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 146 K C 2.060 178.735 176.600 0.124 0.000 1.049 146 K CA 1.460 57.742 56.287 -0.008 0.000 0.931 146 K CB -0.059 32.469 32.500 0.047 0.000 0.714 146 K HN 0.322 nan 8.250 nan 0.000 0.440 147 W N 1.665 122.854 121.300 -0.185 0.000 2.467 147 W HA -0.002 4.657 4.660 -0.001 0.000 0.275 147 W C 1.658 178.169 176.519 -0.012 0.000 1.239 147 W CA 0.356 57.590 57.345 -0.184 0.000 1.266 147 W CB -0.515 28.626 29.460 -0.532 0.000 1.112 147 W HN 0.195 nan 8.180 nan 0.000 0.576 148 E N -0.272 120.049 120.200 0.202 0.000 2.072 148 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 148 E C 2.143 178.779 176.600 0.060 0.000 0.982 148 E CA 0.970 57.479 56.400 0.181 0.000 0.803 148 E CB -0.132 29.647 29.700 0.131 0.000 0.755 148 E HN 0.106 nan 8.360 nan 0.000 0.453 149 Q N -0.113 119.653 119.800 -0.057 0.000 2.167 149 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 149 Q C 1.901 177.897 176.000 -0.006 0.000 0.970 149 Q CA 1.236 56.991 55.803 -0.080 0.000 0.855 149 Q CB -0.106 28.525 28.738 -0.177 0.000 0.911 149 Q HN 0.217 nan 8.270 nan 0.000 0.438 150 A N -0.335 122.503 122.820 0.030 0.000 2.218 150 A HA 0.329 4.649 4.320 -0.001 0.000 0.209 150 A C 1.367 178.977 177.584 0.045 0.000 1.168 150 A CA 0.822 52.878 52.037 0.032 0.000 0.804 150 A CB -0.200 18.819 19.000 0.031 0.000 0.834 150 A HN 0.381 nan 8.150 nan 0.000 0.482 151 G N 0.069 108.919 108.800 0.083 0.000 2.246 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.273 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.273 151 G C 0.292 175.261 174.900 0.115 0.000 1.055 151 G CA 0.524 45.684 45.100 0.099 0.000 0.851 151 G HN 0.425 nan 8.290 nan 0.000 0.500 152 D N -0.007 120.488 120.400 0.158 0.000 2.224 152 D HA 0.053 4.693 4.640 -0.001 0.000 0.205 152 D C 2.585 179.036 176.300 0.253 0.000 0.965 152 D CA 1.222 55.292 54.000 0.117 0.000 0.852 152 D CB -0.282 40.468 40.800 -0.083 0.000 0.947 152 D HN 0.674 nan 8.370 nan 0.000 0.494 153 A N 1.119 124.162 122.820 0.373 0.000 1.933 153 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 153 A C 2.066 179.687 177.584 0.062 0.000 1.175 153 A CA 1.326 53.459 52.037 0.159 0.000 0.628 153 A CB -0.435 18.541 19.000 -0.040 0.000 0.814 153 A HN 0.186 nan 8.150 nan 0.000 0.444 154 E N -0.580 119.663 120.200 0.073 0.000 2.077 154 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 154 E C 2.354 178.985 176.600 0.053 0.000 0.989 154 E CA 1.182 57.610 56.400 0.047 0.000 0.800 154 E CB -0.139 29.587 29.700 0.044 0.000 0.746 154 E HN 0.543 nan 8.360 nan 0.000 0.452 155 R N 0.586 121.121 120.500 0.057 0.000 2.073 155 R HA -0.098 4.241 4.340 -0.001 0.000 0.229 155 R C 1.782 178.132 176.300 0.083 0.000 1.120 155 R CA 1.265 57.397 56.100 0.054 0.000 0.967 155 R CB -0.045 30.266 30.300 0.018 0.000 0.862 155 R HN 0.164 nan 8.270 nan 0.000 0.436 156 D N 0.156 120.607 120.400 0.085 0.000 2.144 156 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 156 D C 1.829 178.217 176.300 0.148 0.000 0.978 156 D CA 0.842 54.912 54.000 0.117 0.000 0.833 156 D CB -0.162 40.718 40.800 0.133 0.000 0.961 156 D HN 0.152 nan 8.370 nan 0.000 0.470 157 R N 0.765 121.314 120.500 0.082 0.000 2.073 157 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 157 R C 2.127 178.474 176.300 0.080 0.000 1.134 157 R CA 1.449 57.583 56.100 0.057 0.000 0.952 157 R CB -0.124 30.184 30.300 0.014 0.000 0.850 157 R HN 0.098 nan 8.270 nan 0.000 0.433 158 A N 0.029 122.902 122.820 0.087 0.000 1.902 158 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 158 A C 1.993 179.640 177.584 0.105 0.000 1.181 158 A CA 1.334 53.419 52.037 0.080 0.000 0.623 158 A CB -0.883 18.161 19.000 0.073 0.000 0.818 158 A HN 0.614 nan 8.150 nan 0.000 0.443 159 Y N 0.701 121.033 120.300 0.054 0.000 2.097 159 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 159 Y C 1.905 177.881 175.900 0.127 0.000 1.152 159 Y CA 2.159 60.307 58.100 0.082 0.000 1.136 159 Y CB -0.391 38.103 38.460 0.058 0.000 0.975 159 Y HN 0.211 nan 8.280 nan 0.000 0.498 160 L N -0.076 121.186 121.223 0.065 0.000 2.141 160 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 160 L C 2.166 179.025 176.870 -0.018 0.000 1.094 160 L CA 1.536 56.393 54.840 0.029 0.000 0.763 160 L CB -0.457 41.707 42.059 0.175 0.000 0.908 160 L HN 0.254 nan 8.230 nan 0.000 0.437 161 E N -0.531 119.668 120.200 -0.000 0.000 2.435 161 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 161 E C 1.556 178.152 176.600 -0.007 0.000 1.029 161 E CA 0.518 56.921 56.400 0.005 0.000 0.865 161 E CB 0.268 29.977 29.700 0.014 0.000 0.833 161 E HN 0.544 nan 8.360 nan 0.000 0.510 162 G N -0.127 108.648 108.800 -0.040 0.000 2.477 162 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.197 162 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.197 162 G C 1.262 176.138 174.900 -0.041 0.000 1.860 162 G CA 0.295 45.380 45.100 -0.026 0.000 0.714 162 G HN 0.015 nan 8.290 nan 0.000 0.782 163 T N 0.759 115.279 114.554 -0.057 0.000 2.597 163 T HA -0.290 4.059 4.350 -0.001 0.000 0.267 163 T C 2.300 177.007 174.700 0.011 0.000 1.053 163 T CA 1.962 64.087 62.100 0.041 0.000 1.165 163 T CB -0.761 68.125 68.868 0.031 0.000 0.863 163 T HN 0.400 nan 8.240 nan 0.000 0.427 164 c N 0.958 119.325 118.600 -0.389 0.000 2.413 164 c HA -0.062 4.507 4.570 -0.001 0.000 0.277 164 c C 2.810 176.962 174.090 0.104 0.000 1.228 164 c CA 0.820 57.080 56.329 -0.115 0.000 1.731 164 c CB -1.257 41.141 42.510 -0.187 0.000 2.042 164 c HN 0.416 nan 8.230 nan 0.000 0.468 165 V N 0.526 120.468 119.914 0.047 0.000 2.515 165 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 165 V C 2.422 178.549 176.094 0.055 0.000 1.058 165 V CA 2.310 64.669 62.300 0.099 0.000 1.064 165 V CB -0.678 31.196 31.823 0.086 0.000 0.675 165 V HN 0.620 nan 8.190 nan 0.000 0.461 166 E N -1.554 118.642 120.200 -0.008 0.000 2.112 166 E HA -0.189 4.161 4.350 -0.001 0.000 0.190 166 E C 2.034 178.455 176.600 -0.298 0.000 0.979 166 E CA 1.186 57.485 56.400 -0.168 0.000 0.814 166 E CB -0.130 29.462 29.700 -0.181 0.000 0.762 166 E HN 0.711 nan 8.360 nan 0.000 0.460 167 W N 0.777 121.972 121.300 -0.176 0.000 2.436 167 W HA -0.076 4.584 4.660 -0.001 0.000 0.284 167 W C 2.085 178.315 176.519 -0.483 0.000 1.225 167 W CA 0.111 57.240 57.345 -0.359 0.000 1.271 167 W CB -0.333 29.023 29.460 -0.173 0.000 1.114 167 W HN 0.121 nan 8.180 nan 0.000 0.559 168 L N 1.354 122.633 121.223 0.092 0.000 2.013 168 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 168 L C 2.497 179.354 176.870 -0.021 0.000 1.073 168 L CA 2.051 56.984 54.840 0.154 0.000 0.753 168 L CB -1.110 41.085 42.059 0.227 0.000 0.890 168 L HN 0.028 nan 8.230 nan 0.000 0.432 169 R N -0.797 119.600 120.500 -0.172 0.000 2.091 169 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 169 R C 2.454 178.471 176.300 -0.470 0.000 1.136 169 R CA 1.685 57.479 56.100 -0.511 0.000 0.959 169 R CB -0.154 29.616 30.300 -0.883 0.000 0.856 169 R HN 0.387 nan 8.270 nan 0.000 0.437 170 R N -0.888 119.321 120.500 -0.485 0.000 2.073 170 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 170 R C 2.209 178.354 176.300 -0.259 0.000 1.134 170 R CA 1.829 57.652 56.100 -0.462 0.000 0.952 170 R CB -0.470 29.425 30.300 -0.676 0.000 0.850 170 R HN 0.284 nan 8.270 nan 0.000 0.433 171 Y N 0.889 121.150 120.300 -0.066 0.000 2.256 171 Y HA -0.147 4.403 4.550 -0.001 0.000 0.288 171 Y C 2.076 177.783 175.900 -0.322 0.000 1.155 171 Y CA 0.793 58.846 58.100 -0.078 0.000 1.203 171 Y CB -0.559 37.882 38.460 -0.032 0.000 0.980 171 Y HN 0.020 nan 8.280 nan 0.000 0.530 172 L N -0.332 120.792 121.223 -0.164 0.000 2.376 172 L HA -0.153 4.187 4.340 -0.001 0.000 0.219 172 L C 1.730 178.463 176.870 -0.229 0.000 1.133 172 L CA 0.661 55.343 54.840 -0.264 0.000 0.816 172 L CB -0.278 41.663 42.059 -0.197 0.000 0.933 172 L HN 0.155 nan 8.230 nan 0.000 0.449 173 Q N -0.520 119.165 119.800 -0.192 0.000 2.425 173 Q HA 0.156 4.496 4.340 -0.001 0.000 0.204 173 Q C 0.303 176.230 176.000 -0.121 0.000 0.933 173 Q CA 0.262 55.976 55.803 -0.149 0.000 0.939 173 Q CB 0.029 28.673 28.738 -0.156 0.000 1.044 173 Q HN 0.238 nan 8.270 nan 0.000 0.513 174 L N -0.201 120.939 121.223 -0.138 0.000 2.439 174 L HA 0.472 4.812 4.340 -0.001 0.000 0.261 174 L C 1.339 178.162 176.870 -0.079 0.000 1.153 174 L CA 1.447 56.268 54.840 -0.032 0.000 0.808 174 L CB 0.292 42.437 42.059 0.143 0.000 1.126 174 L HN 0.434 nan 8.230 nan 0.000 0.460 175 G N 1.965 110.814 108.800 0.082 0.000 2.514 175 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.265 175 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.265 175 G C -0.244 174.675 174.900 0.032 0.000 1.150 175 G CA 0.253 45.417 45.100 0.108 0.000 0.959 175 G HN 0.871 nan 8.290 nan 0.000 0.556 182 T N 0.904 115.578 114.554 0.200 0.000 2.841 182 T HA 0.275 4.625 4.350 -0.001 0.000 0.283 182 T C -1.280 173.580 174.700 0.267 0.000 1.000 182 T CA -0.615 61.657 62.100 0.287 0.000 0.977 182 T CB 1.451 70.460 68.868 0.234 0.000 0.979 182 T HN 0.291 nan 8.240 nan 0.000 0.446 183 D N 1.896 122.507 120.400 0.352 0.000 2.329 183 D HA 0.331 4.970 4.640 -0.001 0.000 0.232 183 D C -0.219 176.216 176.300 0.224 0.000 1.088 183 D CA -0.146 54.011 54.000 0.261 0.000 0.835 183 D CB 1.311 42.270 40.800 0.265 0.000 1.078 183 D HN 0.331 nan 8.370 nan 0.000 0.495 184 S N 3.569 119.349 115.700 0.133 0.000 2.576 184 S HA 0.291 4.761 4.470 -0.001 0.000 0.276 184 S C -2.133 172.463 174.600 -0.007 0.000 1.339 184 S CA -0.947 57.275 58.200 0.037 0.000 1.039 184 S CB 1.141 64.370 63.200 0.049 0.000 0.902 184 S HN 0.413 nan 8.310 nan 0.000 0.516 185 P HA 0.258 nan 4.420 nan 0.000 0.275 185 P C -1.047 176.241 177.300 -0.021 0.000 1.228 185 P CA -0.397 62.690 63.100 -0.022 0.000 0.786 185 P CB 0.534 32.092 31.700 -0.237 0.000 0.927 186 K N 1.300 121.710 120.400 0.017 0.000 2.235 186 K HA 0.658 4.978 4.320 -0.001 0.000 0.266 186 K C -0.490 175.993 176.600 -0.196 0.000 0.980 186 K CA -0.611 55.625 56.287 -0.086 0.000 0.849 186 K CB 1.533 34.010 32.500 -0.040 0.000 1.098 186 K HN 0.494 nan 8.250 nan 0.000 0.445 187 A N 3.701 126.334 122.820 -0.312 0.000 2.337 187 A HA 0.577 4.897 4.320 -0.001 0.000 0.329 187 A C -1.113 176.169 177.584 -0.502 0.000 1.146 187 A CA -0.693 51.177 52.037 -0.279 0.000 0.800 187 A CB 0.619 19.537 19.000 -0.136 0.000 1.220 187 A HN 0.769 nan 8.150 nan 0.000 0.472 188 H N 0.353 119.530 119.070 0.179 0.000 2.865 188 H HA 0.599 5.155 4.556 -0.001 0.000 0.372 188 H C -1.403 174.109 175.328 0.306 0.000 1.173 188 H CA -0.765 55.390 56.048 0.178 0.000 1.147 188 H CB 1.764 31.597 29.762 0.119 0.000 1.805 188 H HN 0.374 nan 8.280 nan 0.000 0.553 189 V N 2.055 122.218 119.914 0.416 0.000 2.448 189 V HA 0.292 4.412 4.120 -0.001 0.000 0.295 189 V C 0.352 176.752 176.094 0.509 0.000 1.025 189 V CA -0.689 61.903 62.300 0.487 0.000 0.859 189 V CB 1.574 33.683 31.823 0.476 0.000 0.988 189 V HN 0.964 nan 8.190 nan 0.000 0.431 190 T N 2.374 117.224 114.554 0.493 0.000 2.945 190 T HA 0.762 5.112 4.350 -0.001 0.000 0.286 190 T C -0.449 174.242 174.700 -0.015 0.000 1.025 190 T CA -0.876 61.390 62.100 0.277 0.000 1.039 190 T CB 2.130 71.161 68.868 0.273 0.000 1.068 190 T HN 0.663 nan 8.240 nan 0.000 0.497 191 R N 0.689 120.971 120.500 -0.362 0.000 2.637 191 R HA 0.509 4.848 4.340 -0.001 0.000 0.291 191 R C -1.091 174.742 176.300 -0.779 0.000 0.963 191 R CA -0.705 55.019 56.100 -0.627 0.000 0.901 191 R CB 0.983 30.668 30.300 -1.024 0.000 1.160 191 R HN 0.870 nan 8.270 nan 0.000 0.457 192 H N 1.039 119.985 119.070 -0.207 0.000 2.894 192 H HA 0.212 4.768 4.556 -0.001 0.000 0.367 192 H C -0.617 174.615 175.328 -0.160 0.000 1.144 192 H CA -0.811 55.151 56.048 -0.143 0.000 1.180 192 H CB 2.046 31.736 29.762 -0.120 0.000 1.758 192 H HN 0.776 nan 8.280 nan 0.000 0.541 193 S N 2.854 118.548 115.700 -0.011 0.000 2.617 193 S HA 0.605 5.074 4.470 -0.001 0.000 0.269 193 S C 0.177 174.752 174.600 -0.042 0.000 1.292 193 S CA -0.735 57.434 58.200 -0.052 0.000 1.010 193 S CB 1.440 64.614 63.200 -0.044 0.000 0.944 193 S HN 0.623 nan 8.310 nan 0.000 0.536 194 R N 0.855 121.320 120.500 -0.059 0.000 2.836 194 R HA 0.453 4.792 4.340 -0.001 0.000 0.269 194 R C -2.215 174.058 176.300 -0.046 0.000 1.010 194 R CA -2.171 53.897 56.100 -0.052 0.000 0.930 194 R CB 0.204 30.464 30.300 -0.066 0.000 1.218 194 R HN 0.320 nan 8.270 nan 0.000 0.473 195 P HA -0.266 nan 4.420 nan 0.000 0.215 195 P C 0.073 177.353 177.300 -0.033 0.000 1.163 195 P CA 1.548 64.630 63.100 -0.031 0.000 0.894 195 P CB 0.074 31.759 31.700 -0.026 0.000 0.791 196 E N 0.230 120.407 120.200 -0.038 0.000 2.855 196 E HA 0.001 4.351 4.350 -0.001 0.000 0.259 196 E C -0.302 176.270 176.600 -0.047 0.000 1.390 196 E CA -0.052 56.326 56.400 -0.038 0.000 1.069 196 E CB -0.220 29.458 29.700 -0.036 0.000 1.172 196 E HN 0.046 nan 8.360 nan 0.000 0.668 197 D N 0.569 120.942 120.400 -0.045 0.000 3.032 197 D HA 0.201 4.841 4.640 -0.001 0.000 0.241 197 D C -0.295 175.963 176.300 -0.071 0.000 1.196 197 D CA 0.319 54.287 54.000 -0.053 0.000 0.927 197 D CB -0.079 40.697 40.800 -0.041 0.000 1.129 197 D HN 0.201 nan 8.370 nan 0.000 0.458 198 K N -0.787 119.561 120.400 -0.086 0.000 2.399 198 K HA 0.735 5.054 4.320 -0.001 0.000 0.260 198 K C -1.076 175.438 176.600 -0.142 0.000 1.049 198 K CA -0.999 55.218 56.287 -0.117 0.000 0.890 198 K CB 2.933 35.369 32.500 -0.106 0.000 1.430 198 K HN -0.202 nan 8.250 nan 0.000 0.459 199 V N 0.628 120.429 119.914 -0.188 0.000 3.000 199 V HA 0.251 4.371 4.120 -0.001 0.000 0.300 199 V C -1.380 174.566 176.094 -0.247 0.000 1.251 199 V CA -0.685 61.484 62.300 -0.219 0.000 0.972 199 V CB 2.621 34.268 31.823 -0.294 0.000 1.065 199 V HN 0.827 nan 8.190 nan 0.000 0.431 200 T N 6.105 120.547 114.554 -0.186 0.000 2.771 200 T HA 0.576 4.925 4.350 -0.001 0.000 0.291 200 T C -0.328 174.271 174.700 -0.168 0.000 0.954 200 T CA -0.170 61.822 62.100 -0.180 0.000 1.045 200 T CB 0.412 69.211 68.868 -0.114 0.000 0.917 200 T HN 0.383 nan 8.240 nan 0.000 0.484 201 L N 3.969 125.014 121.223 -0.297 0.000 2.257 201 L HA 0.536 4.876 4.340 -0.001 0.000 0.290 201 L C 0.551 177.427 176.870 0.009 0.000 1.044 201 L CA -0.717 54.016 54.840 -0.179 0.000 0.810 201 L CB 0.895 42.732 42.059 -0.370 0.000 1.193 201 L HN 0.417 nan 8.230 nan 0.000 0.425 202 R N 2.853 123.482 120.500 0.216 0.000 2.295 202 R HA 0.388 4.728 4.340 -0.001 0.000 0.324 202 R C -1.094 175.417 176.300 0.352 0.000 0.968 202 R CA -0.407 55.788 56.100 0.159 0.000 0.837 202 R CB 1.405 31.607 30.300 -0.163 0.000 1.133 202 R HN 0.706 nan 8.270 nan 0.000 0.450 203 c N 6.954 125.813 118.600 0.432 0.000 2.265 203 c HA 0.508 5.077 4.570 -0.001 0.000 0.332 203 c C -0.988 173.218 174.090 0.193 0.000 1.248 203 c CA -0.684 55.832 56.329 0.311 0.000 1.727 203 c CB -0.679 41.867 42.510 0.060 0.000 2.348 203 c HN 0.881 nan 8.230 nan 0.000 0.519 204 W N 4.597 126.053 121.300 0.260 0.000 2.433 204 W HA 0.602 5.262 4.660 0.000 0.000 0.315 204 W C 0.072 176.699 176.519 0.180 0.000 1.087 204 W CA -0.426 57.090 57.345 0.285 0.000 1.205 204 W CB 1.233 30.878 29.460 0.308 0.000 1.288 204 W HN 0.898 nan 8.180 nan 0.000 0.504 205 A N 4.824 127.909 122.820 0.441 0.000 2.303 205 A HA 0.886 5.205 4.320 -0.001 0.000 0.320 205 A C -1.131 176.802 177.584 0.581 0.000 1.192 205 A CA -0.576 51.666 52.037 0.341 0.000 0.821 205 A CB 0.478 19.536 19.000 0.098 0.000 1.188 205 A HN 0.712 nan 8.150 nan 0.000 0.492 206 L N 1.287 122.779 121.223 0.448 0.000 2.333 206 L HA 0.739 5.078 4.340 -0.001 0.000 0.263 206 L C 1.137 178.179 176.870 0.288 0.000 1.014 206 L CA -0.405 54.651 54.840 0.359 0.000 0.820 206 L CB 1.953 44.168 42.059 0.261 0.000 1.352 206 L HN 1.174 nan 8.230 nan 0.000 0.421 207 G N 1.552 110.421 108.800 0.116 0.000 2.221 207 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.265 207 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.265 207 G C -0.392 174.587 174.900 0.132 0.000 1.041 207 G CA 0.585 45.729 45.100 0.074 0.000 0.807 207 G HN 0.564 nan 8.290 nan 0.000 0.502 208 F N -1.490 118.526 119.950 0.110 0.000 2.458 208 F HA 0.872 5.398 4.527 -0.001 0.000 0.330 208 F C -0.342 175.674 175.800 0.360 0.000 1.082 208 F CA -2.733 55.307 58.000 0.066 0.000 0.995 208 F CB 1.392 40.224 39.000 -0.279 0.000 1.170 208 F HN 0.144 nan 8.300 nan 0.000 0.478 209 Y N 3.297 123.879 120.300 0.469 0.000 2.482 209 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 209 Y C -2.835 173.369 175.900 0.508 0.000 1.091 209 Y CA -2.358 56.042 58.100 0.501 0.000 1.027 209 Y CB 2.543 41.212 38.460 0.348 0.000 1.306 209 Y HN 0.531 nan 8.280 nan 0.000 0.446 210 P HA 0.172 nan 4.420 nan 0.000 0.277 210 P C -0.190 177.065 177.300 -0.076 0.000 1.276 210 P CA 0.321 63.041 63.100 -0.634 0.000 0.788 210 P CB 0.921 32.293 31.700 -0.546 0.000 1.114 211 A N -0.766 121.778 122.820 -0.461 0.000 2.066 211 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 211 A C 0.940 178.516 177.584 -0.014 0.000 1.157 211 A CA 0.919 52.710 52.037 -0.410 0.000 0.670 211 A CB -1.334 16.950 19.000 -1.193 0.000 0.804 211 A HN 0.571 nan 8.150 nan 0.000 0.453 212 D N -0.114 120.217 120.400 -0.114 0.000 2.382 212 D HA 0.372 5.011 4.640 -0.001 0.000 0.259 212 D C -0.452 175.809 176.300 -0.065 0.000 1.224 212 D CA 0.552 54.489 54.000 -0.105 0.000 0.894 212 D CB 0.035 40.738 40.800 -0.162 0.000 1.127 212 D HN 0.311 nan 8.370 nan 0.000 0.487 213 I N 2.064 122.615 120.570 -0.032 0.000 3.102 213 I HA 0.389 4.559 4.170 -0.001 0.000 0.310 213 I C -1.163 174.935 176.117 -0.033 0.000 1.246 213 I CA -0.492 60.777 61.300 -0.051 0.000 0.979 213 I CB 2.365 40.214 38.000 -0.253 0.000 1.267 213 I HN 0.211 nan 8.210 nan 0.000 0.451 214 T N 6.034 120.596 114.554 0.014 0.000 2.881 214 T HA 0.525 4.875 4.350 -0.001 0.000 0.291 214 T C -0.896 173.865 174.700 0.103 0.000 0.990 214 T CA -0.366 61.764 62.100 0.051 0.000 0.976 214 T CB 1.025 69.908 68.868 0.025 0.000 0.970 214 T HN 0.253 nan 8.240 nan 0.000 0.438 215 L N 3.844 125.099 121.223 0.054 0.000 2.319 215 L HA 0.594 4.933 4.340 -0.001 0.000 0.281 215 L C -0.220 176.694 176.870 0.074 0.000 1.005 215 L CA -0.578 54.287 54.840 0.041 0.000 0.828 215 L CB 1.611 43.681 42.059 0.019 0.000 1.227 215 L HN 0.646 nan 8.230 nan 0.000 0.415 216 T N 0.178 114.788 114.554 0.092 0.000 2.893 216 T HA 0.402 4.752 4.350 -0.001 0.000 0.293 216 T C -0.922 173.853 174.700 0.124 0.000 1.027 216 T CA -0.598 61.582 62.100 0.135 0.000 0.988 216 T CB 1.459 70.405 68.868 0.129 0.000 1.043 216 T HN 0.284 nan 8.240 nan 0.000 0.461 217 W N 1.579 122.986 121.300 0.178 0.000 2.359 217 W HA 0.570 5.230 4.660 -0.001 0.000 0.344 217 W C 0.472 177.107 176.519 0.193 0.000 1.170 217 W CA -0.441 57.038 57.345 0.223 0.000 1.296 217 W CB 0.937 30.517 29.460 0.200 0.000 1.197 217 W HN 0.403 nan 8.180 nan 0.000 0.618 218 Q N 1.804 121.930 119.800 0.545 0.000 2.389 218 Q HA 0.455 4.795 4.340 -0.001 0.000 0.277 218 Q C -1.752 174.435 176.000 0.312 0.000 1.082 218 Q CA -1.428 54.566 55.803 0.319 0.000 0.810 218 Q CB 2.890 31.721 28.738 0.156 0.000 1.374 218 Q HN 0.284 nan 8.270 nan 0.000 0.422 219 L N 2.980 124.279 121.223 0.127 0.000 2.305 219 L HA 0.409 4.748 4.340 -0.001 0.000 0.284 219 L C -0.542 176.286 176.870 -0.071 0.000 1.013 219 L CA 0.128 54.909 54.840 -0.099 0.000 0.819 219 L CB 0.635 42.606 42.059 -0.146 0.000 1.227 219 L HN 0.634 nan 8.230 nan 0.000 0.417 220 N N 4.198 122.843 118.700 -0.092 0.000 2.721 220 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 220 N C 0.935 176.430 175.510 -0.025 0.000 1.072 220 N CA 1.207 54.207 53.050 -0.083 0.000 0.710 220 N CB -1.407 37.001 38.487 -0.132 0.000 0.993 220 N HN 1.250 nan 8.380 nan 0.000 0.547 221 G N -1.405 107.412 108.800 0.029 0.000 2.153 221 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.252 221 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.252 221 G C -0.196 174.704 174.900 -0.000 0.000 0.994 221 G CA 0.915 46.035 45.100 0.033 0.000 0.698 221 G HN 0.547 nan 8.290 nan 0.000 0.521 222 E N -0.388 119.814 120.200 0.003 0.000 2.416 222 E HA 0.351 4.700 4.350 -0.001 0.000 0.273 222 E C 0.012 176.623 176.600 0.019 0.000 0.935 222 E CA -0.882 55.516 56.400 -0.003 0.000 0.784 222 E CB 1.129 30.825 29.700 -0.007 0.000 1.301 222 E HN 0.405 nan 8.360 nan 0.000 0.454 223 E N 1.549 121.757 120.200 0.014 0.000 2.502 223 E HA -0.063 4.287 4.350 -0.001 0.000 0.261 223 E C -0.435 176.200 176.600 0.059 0.000 0.974 223 E CA -0.444 55.977 56.400 0.034 0.000 0.936 223 E CB 0.443 30.154 29.700 0.018 0.000 0.926 223 E HN 0.124 nan 8.360 nan 0.000 0.459 224 L N 4.099 125.378 121.223 0.094 0.000 2.506 224 L HA -0.057 4.283 4.340 -0.001 0.000 0.281 224 L C 1.775 178.690 176.870 0.075 0.000 1.228 224 L CA 1.096 56.003 54.840 0.112 0.000 0.850 224 L CB 0.753 42.896 42.059 0.141 0.000 1.110 224 L HN 0.882 nan 8.230 nan 0.000 0.496 225 T N 0.860 115.458 114.554 0.074 0.000 3.010 225 T HA 0.025 4.375 4.350 -0.001 0.000 0.252 225 T C 0.734 175.464 174.700 0.049 0.000 1.047 225 T CA 0.261 62.393 62.100 0.053 0.000 1.140 225 T CB 0.064 68.958 68.868 0.043 0.000 0.885 225 T HN 0.641 nan 8.240 nan 0.000 0.464 226 Q N 1.134 120.969 119.800 0.058 0.000 2.443 226 Q HA 0.217 4.557 4.340 -0.001 0.000 0.232 226 Q C -1.050 174.974 176.000 0.040 0.000 1.026 226 Q CA -0.505 55.321 55.803 0.038 0.000 0.924 226 Q CB 0.421 29.175 28.738 0.026 0.000 1.256 226 Q HN 0.284 nan 8.270 nan 0.000 0.519 227 D N 2.098 122.513 120.400 0.026 0.000 2.264 227 D HA 0.199 4.838 4.640 -0.001 0.000 0.250 227 D C 0.035 176.353 176.300 0.029 0.000 1.113 227 D CA -0.065 53.953 54.000 0.029 0.000 0.871 227 D CB 0.915 41.726 40.800 0.018 0.000 1.167 227 D HN 0.515 nan 8.370 nan 0.000 0.447 228 M N 1.708 121.341 119.600 0.055 0.000 2.245 228 M HA 0.009 4.489 4.480 -0.001 0.000 0.344 228 M C 0.679 177.009 176.300 0.050 0.000 1.170 228 M CA 0.218 55.562 55.300 0.072 0.000 1.135 228 M CB 0.618 33.304 32.600 0.144 0.000 1.574 228 M HN 0.076 nan 8.290 nan 0.000 0.452 229 E N 3.393 123.634 120.200 0.069 0.000 2.266 229 E HA 0.608 4.958 4.350 -0.001 0.000 0.277 229 E C -0.980 175.613 176.600 -0.012 0.000 1.018 229 E CA -0.471 55.962 56.400 0.056 0.000 0.840 229 E CB 1.292 31.077 29.700 0.141 0.000 1.082 229 E HN 0.444 nan 8.360 nan 0.000 0.395 230 L N -1.419 119.663 121.223 -0.236 0.000 2.600 230 L HA 0.633 4.972 4.340 -0.001 0.000 0.257 230 L C -0.530 175.928 176.870 -0.687 0.000 1.048 230 L CA -1.332 53.187 54.840 -0.535 0.000 0.869 230 L CB 0.740 42.648 42.059 -0.252 0.000 1.482 230 L HN 0.198 nan 8.230 nan 0.000 0.408 231 V N -2.293 117.075 119.914 -0.910 0.000 2.769 231 V HA 0.732 4.852 4.120 -0.001 0.000 0.312 231 V C -0.027 175.866 176.094 -0.334 0.000 1.058 231 V CA -0.602 61.333 62.300 -0.608 0.000 0.952 231 V CB 1.503 32.886 31.823 -0.732 0.000 1.019 231 V HN 0.827 nan 8.190 nan 0.000 0.445 232 E N 1.317 121.404 120.200 -0.188 0.000 2.404 232 E HA 0.198 4.548 4.350 -0.001 0.000 0.261 232 E C 0.288 176.862 176.600 -0.043 0.000 1.074 232 E CA 0.039 56.381 56.400 -0.097 0.000 0.917 232 E CB 0.678 30.341 29.700 -0.062 0.000 0.965 232 E HN 0.848 nan 8.360 nan 0.000 0.433 233 T N 3.316 117.878 114.554 0.014 0.000 2.934 233 T HA 0.124 4.474 4.350 -0.001 0.000 0.306 233 T C 0.522 175.306 174.700 0.139 0.000 1.042 233 T CA 0.368 62.537 62.100 0.114 0.000 1.145 233 T CB 0.084 69.020 68.868 0.114 0.000 0.982 233 T HN 0.369 nan 8.240 nan 0.000 0.544 234 R N 2.619 123.260 120.500 0.234 0.000 2.651 234 R HA 0.545 4.885 4.340 -0.001 0.000 0.278 234 R C -3.331 173.112 176.300 0.238 0.000 1.010 234 R CA -2.383 53.851 56.100 0.224 0.000 0.896 234 R CB 1.349 31.726 30.300 0.128 0.000 1.211 234 R HN 0.269 nan 8.270 nan 0.000 0.456 235 P HA 0.076 nan 4.420 nan 0.000 0.275 235 P C -0.209 176.996 177.300 -0.158 0.000 1.227 235 P CA -0.231 62.733 63.100 -0.228 0.000 0.781 235 P CB 1.610 33.213 31.700 -0.163 0.000 0.906 236 A N 2.395 125.071 122.820 -0.241 0.000 2.267 236 A HA 0.440 4.759 4.320 -0.001 0.000 0.213 236 A C 1.551 179.074 177.584 -0.102 0.000 1.192 236 A CA 0.776 52.741 52.037 -0.120 0.000 0.851 236 A CB -0.908 18.023 19.000 -0.114 0.000 0.881 236 A HN 0.685 nan 8.150 nan 0.000 0.494 237 G N 0.432 109.151 108.800 -0.135 0.000 2.194 237 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.236 237 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.236 237 G C 0.227 175.073 174.900 -0.090 0.000 0.987 237 G CA 0.671 45.715 45.100 -0.092 0.000 0.635 237 G HN 0.858 nan 8.290 nan 0.000 0.520 238 D N -0.601 119.732 120.400 -0.111 0.000 2.571 238 D HA 0.448 5.088 4.640 -0.001 0.000 0.239 238 D C 1.503 177.744 176.300 -0.098 0.000 1.267 238 D CA 0.337 54.286 54.000 -0.084 0.000 0.823 238 D CB -0.293 40.470 40.800 -0.061 0.000 1.056 238 D HN 1.535 nan 8.370 nan 0.000 0.494 239 G N 0.262 108.974 108.800 -0.147 0.000 2.143 239 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.249 239 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.249 239 G C 0.454 175.266 174.900 -0.146 0.000 0.981 239 G CA 0.659 45.678 45.100 -0.135 0.000 0.665 239 G HN 0.856 nan 8.290 nan 0.000 0.528 240 T N -2.213 112.187 114.554 -0.258 0.000 2.919 240 T HA 0.841 5.191 4.350 -0.001 0.000 0.282 240 T C -0.295 174.012 174.700 -0.656 0.000 1.020 240 T CA -0.927 61.042 62.100 -0.218 0.000 0.994 240 T CB 2.276 71.091 68.868 -0.089 0.000 1.180 240 T HN 0.448 nan 8.240 nan 0.000 0.566 241 F N 0.329 120.026 119.950 -0.422 0.000 2.603 241 F HA 0.606 5.132 4.527 -0.000 0.000 0.317 241 F C 0.086 175.345 175.800 -0.902 0.000 1.066 241 F CA -0.884 56.752 58.000 -0.608 0.000 0.941 241 F CB 2.425 41.059 39.000 -0.610 0.000 1.291 241 F HN 0.842 nan 8.300 nan 0.000 0.472 242 Q N 1.005 120.710 119.800 -0.157 0.000 2.495 242 Q HA 0.731 5.070 4.340 -0.001 0.000 0.287 242 Q C -1.825 174.418 176.000 0.405 0.000 1.078 242 Q CA -1.252 54.664 55.803 0.188 0.000 0.793 242 Q CB 3.686 32.601 28.738 0.295 0.000 1.459 242 Q HN 0.648 nan 8.270 nan 0.000 0.422 243 K N 0.816 121.534 120.400 0.530 0.000 2.551 243 K HA 0.500 4.820 4.320 -0.001 0.000 0.269 243 K C -1.981 174.783 176.600 0.273 0.000 0.949 243 K CA -0.639 55.833 56.287 0.308 0.000 0.849 243 K CB 2.163 34.835 32.500 0.288 0.000 1.411 243 K HN 0.838 nan 8.250 nan 0.000 0.432 244 W N 1.016 122.273 121.300 -0.071 0.000 3.127 244 W HA 0.800 5.459 4.660 -0.001 0.000 0.330 244 W C -1.904 174.534 176.519 -0.137 0.000 1.187 244 W CA -0.964 56.220 57.345 -0.268 0.000 1.198 244 W CB 1.220 30.132 29.460 -0.912 0.000 1.408 244 W HN 0.669 nan 8.180 nan 0.000 0.529 245 A N 2.242 125.279 122.820 0.362 0.000 2.401 245 A HA 0.823 5.143 4.320 -0.001 0.000 0.310 245 A C -0.720 177.264 177.584 0.666 0.000 1.075 245 A CA -0.387 51.890 52.037 0.399 0.000 0.746 245 A CB 1.823 21.002 19.000 0.298 0.000 1.277 245 A HN 1.054 nan 8.150 nan 0.000 0.425 246 S N -0.044 115.962 115.700 0.510 0.000 2.618 246 S HA 0.856 5.325 4.470 -0.001 0.000 0.277 246 S C -1.346 173.177 174.600 -0.128 0.000 1.138 246 S CA -0.601 57.730 58.200 0.219 0.000 0.844 246 S CB 1.560 64.860 63.200 0.167 0.000 1.127 246 S HN 1.552 nan 8.310 nan 0.000 0.474 247 V N 0.855 120.492 119.914 -0.463 0.000 3.087 247 V HA 0.646 4.765 4.120 -0.001 0.000 0.306 247 V C -1.233 174.566 176.094 -0.492 0.000 1.187 247 V CA -0.606 61.358 62.300 -0.559 0.000 0.999 247 V CB 2.407 33.614 31.823 -1.027 0.000 1.049 247 V HN 0.960 nan 8.190 nan 0.000 0.431 248 V N 4.563 124.249 119.914 -0.379 0.000 2.417 248 V HA 0.744 4.864 4.120 -0.001 0.000 0.291 248 V C -0.328 175.522 176.094 -0.407 0.000 1.024 248 V CA -0.394 61.711 62.300 -0.326 0.000 0.861 248 V CB 1.662 33.371 31.823 -0.189 0.000 0.985 248 V HN 0.794 nan 8.190 nan 0.000 0.436 249 V N 3.254 122.899 119.914 -0.448 0.000 3.078 249 V HA 0.781 4.901 4.120 -0.001 0.000 0.311 249 V C -2.961 172.986 176.094 -0.244 0.000 1.138 249 V CA -2.954 59.056 62.300 -0.483 0.000 1.007 249 V CB 2.267 33.545 31.823 -0.908 0.000 1.045 249 V HN 0.636 nan 8.190 nan 0.000 0.432 250 P HA 0.232 nan 4.420 nan 0.000 0.268 250 P C -0.464 176.762 177.300 -0.124 0.000 1.204 250 P CA -0.188 62.860 63.100 -0.087 0.000 0.768 250 P CB 0.350 32.032 31.700 -0.030 0.000 0.842 251 L N 3.493 124.643 121.223 -0.121 0.000 2.559 251 L HA 0.257 4.597 4.340 -0.001 0.000 0.274 251 L C 1.422 178.236 176.870 -0.094 0.000 1.205 251 L CA 1.876 56.640 54.840 -0.126 0.000 0.907 251 L CB -1.203 40.794 42.059 -0.102 0.000 1.153 251 L HN 0.808 nan 8.230 nan 0.000 0.490 252 G N 3.498 112.245 108.800 -0.089 0.000 2.213 252 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 252 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 252 G C 0.803 175.633 174.900 -0.116 0.000 0.991 252 G CA 0.272 45.336 45.100 -0.060 0.000 0.629 252 G HN 0.538 nan 8.290 nan 0.000 0.517 253 K N 0.305 120.613 120.400 -0.154 0.000 2.478 253 K HA 0.337 4.657 4.320 -0.001 0.000 0.205 253 K C 1.416 177.975 176.600 -0.068 0.000 1.033 253 K CA 0.233 56.329 56.287 -0.317 0.000 1.091 253 K CB 0.770 33.095 32.500 -0.292 0.000 0.844 253 K HN 0.398 nan 8.250 nan 0.000 0.507 254 E N 1.316 121.533 120.200 0.029 0.000 2.118 254 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 254 E C 1.351 178.178 176.600 0.379 0.000 0.992 254 E CA 1.327 57.818 56.400 0.150 0.000 0.804 254 E CB 0.100 29.872 29.700 0.120 0.000 0.741 254 E HN 0.278 nan 8.360 nan 0.000 0.458 255 Q N -0.708 119.285 119.800 0.321 0.000 2.403 255 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 255 Q C 0.765 177.036 176.000 0.452 0.000 0.932 255 Q CA 0.212 56.238 55.803 0.372 0.000 0.945 255 Q CB 0.298 29.210 28.738 0.291 0.000 1.045 255 Q HN 0.418 nan 8.270 nan 0.000 0.511 256 Y N -0.841 119.576 120.300 0.195 0.000 2.561 256 Y HA -0.032 4.518 4.550 -0.001 0.000 0.291 256 Y C 0.319 176.178 175.900 -0.067 0.000 1.141 256 Y CA -0.261 57.840 58.100 0.002 0.000 1.303 256 Y CB -0.247 38.116 38.460 -0.162 0.000 1.015 256 Y HN 0.032 nan 8.280 nan 0.000 0.547 257 Y N -0.116 120.401 120.300 0.361 0.000 2.387 257 Y HA 0.489 5.038 4.550 -0.001 0.000 0.336 257 Y C 0.584 176.819 175.900 0.559 0.000 1.067 257 Y CA -1.398 56.957 58.100 0.425 0.000 1.114 257 Y CB 1.407 40.049 38.460 0.303 0.000 1.208 257 Y HN -0.219 nan 8.280 nan 0.000 0.458 258 T N -1.080 113.887 114.554 0.688 0.000 2.893 258 T HA 0.490 4.839 4.350 -0.001 0.000 0.293 258 T C -1.005 173.697 174.700 0.003 0.000 1.027 258 T CA -0.841 61.449 62.100 0.317 0.000 0.988 258 T CB 1.210 70.208 68.868 0.217 0.000 1.043 258 T HN 0.794 nan 8.240 nan 0.000 0.461 259 c N 2.867 121.112 118.600 -0.592 0.000 2.358 259 c HA 0.765 5.334 4.570 -0.001 0.000 0.342 259 c C -0.824 172.929 174.090 -0.562 0.000 1.234 259 c CA -0.154 55.659 56.329 -0.860 0.000 1.969 259 c CB -0.815 41.026 42.510 -1.115 0.000 2.346 259 c HN 1.044 nan 8.230 nan 0.000 0.525 260 H N 2.344 121.233 119.070 -0.302 0.000 2.589 260 H HA 0.620 5.175 4.556 -0.000 0.000 0.351 260 H C -0.746 174.446 175.328 -0.227 0.000 1.074 260 H CA -0.329 55.586 56.048 -0.223 0.000 1.203 260 H CB 1.727 31.460 29.762 -0.049 0.000 1.558 260 H HN 0.480 nan 8.280 nan 0.000 0.522 261 V N 4.262 123.994 119.914 -0.303 0.000 2.443 261 V HA 0.298 4.418 4.120 -0.001 0.000 0.293 261 V C -1.076 174.800 176.094 -0.363 0.000 1.021 261 V CA -0.872 61.291 62.300 -0.228 0.000 0.848 261 V CB 0.588 32.288 31.823 -0.206 0.000 0.998 261 V HN 0.685 nan 8.190 nan 0.000 0.424 262 Y N 3.632 123.906 120.300 -0.043 0.000 2.341 262 Y HA 0.716 5.265 4.550 -0.000 0.000 0.338 262 Y C 0.144 176.041 175.900 -0.005 0.000 0.965 262 Y CA -0.420 57.666 58.100 -0.024 0.000 1.108 262 Y CB 1.511 39.951 38.460 -0.033 0.000 1.180 262 Y HN 0.672 nan 8.280 nan 0.000 0.458 263 H N 2.127 121.201 119.070 0.007 0.000 3.079 263 H HA 0.106 4.662 4.556 -0.001 0.000 0.356 263 H C 0.098 175.420 175.328 -0.009 0.000 1.221 263 H CA -0.436 55.586 56.048 -0.044 0.000 1.185 263 H CB 2.284 31.976 29.762 -0.117 0.000 1.882 263 H HN 0.868 nan 8.280 nan 0.000 0.543 264 Q N 2.213 121.806 119.800 -0.345 0.000 2.112 264 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 264 Q C 1.680 177.699 176.000 0.031 0.000 0.987 264 Q CA 2.115 57.823 55.803 -0.159 0.000 0.858 264 Q CB -0.163 28.430 28.738 -0.241 0.000 0.905 264 Q HN 0.859 nan 8.270 nan 0.000 0.420 265 G N 0.432 109.371 108.800 0.231 0.000 2.408 265 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 265 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 265 G C 0.554 175.533 174.900 0.132 0.000 1.150 265 G CA 0.065 45.301 45.100 0.226 0.000 0.776 265 G HN 0.203 nan 8.290 nan 0.000 0.542 266 L N 1.229 122.525 121.223 0.122 0.000 2.410 266 L HA 0.154 4.493 4.340 -0.001 0.000 0.273 266 L C -0.961 175.926 176.870 0.027 0.000 1.152 266 L CA -1.447 53.422 54.840 0.048 0.000 0.855 266 L CB 1.077 43.143 42.059 0.012 0.000 1.129 266 L HN 0.011 nan 8.230 nan 0.000 0.463 267 P HA -0.149 nan 4.420 nan 0.000 0.215 267 P C -0.560 176.740 177.300 0.000 0.000 1.157 267 P CA 1.357 64.461 63.100 0.007 0.000 0.874 267 P CB 0.283 31.984 31.700 0.001 0.000 0.790 268 E N -2.858 117.332 120.200 -0.017 0.000 2.416 268 E HA 0.494 4.844 4.350 -0.001 0.000 0.273 268 E C -2.893 173.655 176.600 -0.086 0.000 0.935 268 E CA -2.906 53.476 56.400 -0.029 0.000 0.784 268 E CB -0.811 28.874 29.700 -0.025 0.000 1.301 268 E HN -0.191 nan 8.360 nan 0.000 0.454 269 P HA 0.014 nan 4.420 nan 0.000 0.265 269 P C -0.585 176.543 177.300 -0.287 0.000 1.187 269 P CA 0.133 63.008 63.100 -0.374 0.000 0.766 269 P CB 0.365 31.646 31.700 -0.699 0.000 0.820 270 L N 2.126 123.165 121.223 -0.307 0.000 2.371 270 L HA 0.329 4.669 4.340 -0.001 0.000 0.272 270 L C 0.655 177.320 176.870 -0.341 0.000 1.124 270 L CA 0.173 54.860 54.840 -0.256 0.000 0.816 270 L CB 0.552 42.481 42.059 -0.217 0.000 1.129 270 L HN 0.313 nan 8.230 nan 0.000 0.448 271 T N 4.503 118.870 114.554 -0.312 0.000 2.841 271 T HA 0.696 5.046 4.350 -0.001 0.000 0.285 271 T C -0.569 173.956 174.700 -0.292 0.000 0.991 271 T CA -0.490 61.344 62.100 -0.443 0.000 0.966 271 T CB 1.297 69.953 68.868 -0.353 0.000 0.962 271 T HN 0.462 nan 8.240 nan 0.000 0.438 272 L N 1.210 122.251 121.223 -0.304 0.000 2.465 272 L HA 0.902 5.242 4.340 -0.001 0.000 0.257 272 L C -0.914 175.907 176.870 -0.082 0.000 0.988 272 L CA -1.507 53.241 54.840 -0.153 0.000 0.827 272 L CB 2.282 44.271 42.059 -0.117 0.000 1.397 272 L HN 0.635 nan 8.230 nan 0.000 0.410 273 R N -0.061 120.470 120.500 0.051 0.000 2.836 273 R HA 0.481 4.821 4.340 -0.001 0.000 0.269 273 R C -1.503 174.962 176.300 0.275 0.000 1.010 273 R CA -0.790 55.444 56.100 0.223 0.000 0.930 273 R CB 1.259 31.709 30.300 0.251 0.000 1.218 273 R HN 0.780 nan 8.270 nan 0.000 0.473 274 W N 1.831 123.264 121.300 0.222 0.000 2.209 274 W HA 0.084 4.744 4.660 -0.001 0.000 0.344 274 W C -0.458 176.123 176.519 0.103 0.000 1.285 274 W CA 0.949 58.390 57.345 0.160 0.000 1.267 274 W CB 0.531 30.077 29.460 0.144 0.000 1.167 274 W HN 0.690 nan 8.180 nan 0.000 0.574 275 E N 5.855 125.482 120.200 -0.956 0.000 2.343 275 E HA 0.203 4.553 4.350 -0.001 0.000 0.288 275 E C -2.196 173.762 176.600 -1.070 0.000 0.907 275 E CA -1.560 54.343 56.400 -0.829 0.000 0.792 275 E CB 1.228 30.726 29.700 -0.336 0.000 1.275 275 E HN 0.203 nan 8.360 nan 0.000 0.402 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.760 63.100 -0.567 0.000 0.800 276 P CB 0.000 31.464 31.700 -0.393 0.000 0.726