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 3m3i_1_E DATA FIRST_RESID 10 DATA SEQUENCE QNTAEFWIKR LQLVPHPEGG YYSEVVRSAH KVDNEEGNRR HAYTTIYFLC DATA SEQUENCE TPESPSHLHR LCSDETWMYH AGDPLQLHVI LKDPQDEDRX XXXXXXXXXX DATA SEQUENCE XXXXXXXRPK YQVYRRVLVG ARVERGELLQ YTVPGGAIFG SSVAADGADG DATA SEQUENCE QAGYSLVSCI VSPGFDYRDF EIFTQAQLME LYPQHEAVIK QMAYE 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.910 176.000 -0.151 0.000 1.003 10 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 10 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 11 N N 0.829 119.396 118.700 -0.223 0.000 2.467 11 N HA 0.652 5.392 4.740 -0.000 0.000 0.262 11 N C -0.064 175.384 175.510 -0.103 0.000 1.234 11 N CA 0.602 53.388 53.050 -0.440 0.000 0.952 11 N CB 1.783 39.801 38.487 -0.781 0.000 1.158 11 N HN 0.873 nan 8.380 nan 0.000 0.463 12 T N -1.855 112.570 114.554 -0.214 0.000 2.888 12 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 12 T C 1.001 175.457 174.700 -0.408 0.000 1.063 12 T CA -0.199 61.804 62.100 -0.161 0.000 1.010 12 T CB 1.147 69.979 68.868 -0.060 0.000 1.214 12 T HN 0.364 nan 8.240 nan 0.000 0.533 13 A N 0.895 123.488 122.820 -0.377 0.000 1.883 13 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 13 A C 1.986 179.440 177.584 -0.218 0.000 1.186 13 A CA 2.357 54.200 52.037 -0.324 0.000 0.624 13 A CB -1.183 17.712 19.000 -0.176 0.000 0.822 13 A HN 0.972 nan 8.150 nan 0.000 0.444 14 E N -1.482 118.618 120.200 -0.166 0.000 2.108 14 E HA -0.268 4.081 4.350 -0.000 0.000 0.203 14 E C 1.745 178.255 176.600 -0.150 0.000 1.022 14 E CA 1.667 57.981 56.400 -0.144 0.000 0.823 14 E CB -0.340 29.305 29.700 -0.092 0.000 0.744 14 E HN 0.727 nan 8.360 nan 0.000 0.456 15 F N -0.200 119.562 119.950 -0.314 0.000 2.069 15 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 15 F C 1.761 177.320 175.800 -0.402 0.000 1.113 15 F CA 1.765 59.517 58.000 -0.414 0.000 1.214 15 F CB -0.442 38.206 39.000 -0.587 0.000 0.978 15 F HN 0.049 nan 8.300 nan 0.000 0.474 16 W N 0.251 121.467 121.300 -0.139 0.000 2.467 16 W HA -0.013 4.647 4.660 0.000 0.000 0.275 16 W C 2.311 178.655 176.519 -0.292 0.000 1.239 16 W CA 0.549 57.751 57.345 -0.237 0.000 1.266 16 W CB -0.335 29.012 29.460 -0.187 0.000 1.112 16 W HN 0.017 nan 8.180 nan 0.000 0.576 17 I N 0.555 121.071 120.570 -0.091 0.000 2.252 17 I HA -0.293 3.876 4.170 -0.000 0.000 0.245 17 I C 2.548 178.573 176.117 -0.153 0.000 1.102 17 I CA 1.385 62.591 61.300 -0.156 0.000 1.385 17 I CB -0.439 37.389 38.000 -0.287 0.000 1.064 17 I HN -0.066 nan 8.210 nan 0.000 0.414 18 K N 0.965 121.243 120.400 -0.203 0.000 2.001 18 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 18 K C 2.343 178.806 176.600 -0.229 0.000 1.048 18 K CA 1.473 57.635 56.287 -0.208 0.000 0.932 18 K CB 0.027 32.380 32.500 -0.246 0.000 0.715 18 K HN 0.036 nan 8.250 nan 0.000 0.437 19 R N 0.276 120.575 120.500 -0.335 0.000 2.073 19 R HA 0.075 4.415 4.340 -0.000 0.000 0.229 19 R C 2.017 178.208 176.300 -0.182 0.000 1.120 19 R CA 1.097 56.994 56.100 -0.337 0.000 0.967 19 R CB -0.017 29.927 30.300 -0.594 0.000 0.862 19 R HN 0.209 nan 8.270 nan 0.000 0.436 20 L N 0.701 121.842 121.223 -0.136 0.000 2.591 20 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 20 L C 0.041 176.879 176.870 -0.053 0.000 1.133 20 L CA 0.179 54.952 54.840 -0.112 0.000 0.880 20 L CB -0.151 41.780 42.059 -0.214 0.000 1.033 20 L HN 0.300 nan 8.230 nan 0.000 0.450 21 Q N 0.523 120.278 119.800 -0.074 0.000 2.453 21 Q HA -0.193 4.147 4.340 -0.000 0.000 0.294 21 Q C -0.304 175.669 176.000 -0.045 0.000 1.295 21 Q CA 0.286 56.054 55.803 -0.060 0.000 0.853 21 Q CB -1.748 26.960 28.738 -0.051 0.000 1.193 21 Q HN 0.493 nan 8.270 nan 0.000 0.461 22 L N 0.448 121.655 121.223 -0.027 0.000 2.456 22 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 22 L C 0.873 177.785 176.870 0.069 0.000 1.189 22 L CA -0.167 54.687 54.840 0.022 0.000 0.846 22 L CB 0.137 42.238 42.059 0.070 0.000 1.111 22 L HN 0.114 nan 8.230 nan 0.000 0.475 23 V N 0.765 120.734 119.914 0.092 0.000 3.126 23 V HA 0.668 4.787 4.120 -0.000 0.000 0.314 23 V C -2.666 173.615 176.094 0.312 0.000 1.138 23 V CA -2.701 59.700 62.300 0.168 0.000 1.034 23 V CB 1.736 33.590 31.823 0.051 0.000 1.075 23 V HN 0.483 nan 8.190 nan 0.000 0.442 24 P HA 0.229 nan 4.420 nan 0.000 0.271 24 P C -0.973 176.480 177.300 0.255 0.000 1.216 24 P CA 0.348 63.509 63.100 0.102 0.000 0.776 24 P CB 0.070 31.785 31.700 0.024 0.000 0.881 25 H N 4.800 123.918 119.070 0.081 0.000 2.463 25 H HA 0.213 4.769 4.556 -0.000 0.000 0.332 25 H C -1.594 173.729 175.328 -0.008 0.000 1.127 25 H CA -2.134 53.868 56.048 -0.076 0.000 1.238 25 H CB 1.325 30.960 29.762 -0.212 0.000 1.478 25 H HN 0.220 nan 8.280 nan 0.000 0.499 26 P HA -0.241 nan 4.420 nan 0.000 0.217 26 P C 1.146 178.682 177.300 0.394 0.000 1.158 26 P CA 2.034 65.189 63.100 0.091 0.000 0.887 26 P CB 0.113 31.815 31.700 0.004 0.000 0.792 27 E N -0.626 119.918 120.200 0.574 0.000 2.268 27 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 27 E C 0.876 177.734 176.600 0.430 0.000 0.995 27 E CA 0.838 57.535 56.400 0.496 0.000 0.836 27 E CB -0.360 29.495 29.700 0.260 0.000 0.763 27 E HN 0.207 nan 8.360 nan 0.000 0.491 28 G N -0.532 108.493 108.800 0.376 0.000 2.357 28 G HA2 0.326 4.286 3.960 -0.000 0.000 0.643 28 G HA3 0.326 4.286 3.960 -0.000 0.000 0.643 28 G C 0.208 175.207 174.900 0.164 0.000 1.358 28 G CA -0.451 44.806 45.100 0.261 0.000 0.986 28 G HN 0.868 nan 8.290 nan 0.000 0.620 29 G N -1.213 107.550 108.800 -0.061 0.000 2.750 29 G HA2 0.257 4.217 3.960 -0.000 0.000 0.228 29 G HA3 0.257 4.217 3.960 -0.000 0.000 0.228 29 G C -0.470 174.124 174.900 -0.510 0.000 1.367 29 G CA 0.443 45.370 45.100 -0.289 0.000 0.871 29 G HN 1.835 nan 8.290 nan 0.000 0.560 30 Y N -0.616 119.527 120.300 -0.261 0.000 2.524 30 Y HA 0.751 5.301 4.550 -0.000 0.000 0.344 30 Y C 0.472 176.408 175.900 0.060 0.000 1.012 30 Y CA -0.111 57.976 58.100 -0.021 0.000 1.068 30 Y CB 2.191 40.628 38.460 -0.038 0.000 1.249 30 Y HN 0.993 nan 8.280 nan 0.000 0.468 31 Y N -0.948 119.448 120.300 0.160 0.000 2.689 31 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 31 Y C -1.257 174.739 175.900 0.160 0.000 1.208 31 Y CA -1.116 57.088 58.100 0.174 0.000 1.055 31 Y CB 1.864 40.478 38.460 0.257 0.000 1.304 31 Y HN 0.578 nan 8.280 nan 0.000 0.455 32 S N 0.658 116.290 115.700 -0.114 0.000 2.537 32 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 32 S C -1.821 172.716 174.600 -0.104 0.000 1.142 32 S CA -0.959 57.045 58.200 -0.327 0.000 0.870 32 S CB 1.856 64.986 63.200 -0.117 0.000 1.112 32 S HN 0.803 nan 8.310 nan 0.000 0.466 33 E N 1.697 121.813 120.200 -0.139 0.000 2.316 33 E HA 0.346 4.695 4.350 -0.000 0.000 0.275 33 E C 0.292 176.849 176.600 -0.072 0.000 1.029 33 E CA -0.510 55.860 56.400 -0.049 0.000 0.871 33 E CB 1.312 30.999 29.700 -0.021 0.000 1.022 33 E HN 0.471 nan 8.360 nan 0.000 0.418 34 V N 2.900 122.747 119.914 -0.111 0.000 2.784 34 V HA 0.053 4.173 4.120 -0.000 0.000 0.231 34 V C 0.451 176.496 176.094 -0.083 0.000 1.128 34 V CA 0.329 62.550 62.300 -0.131 0.000 1.178 34 V CB 0.573 32.224 31.823 -0.287 0.000 0.943 34 V HN 0.588 nan 8.190 nan 0.000 0.500 35 V N -0.990 118.878 119.914 -0.077 0.000 3.102 35 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 35 V C -1.004 174.996 176.094 -0.156 0.000 1.135 35 V CA -0.946 61.314 62.300 -0.068 0.000 1.022 35 V CB 2.201 34.036 31.823 0.019 0.000 1.056 35 V HN 0.418 nan 8.190 nan 0.000 0.436 36 R N 1.389 121.734 120.500 -0.258 0.000 2.518 36 R HA 0.510 4.850 4.340 -0.000 0.000 0.296 36 R C -0.380 175.651 176.300 -0.450 0.000 1.080 36 R CA -0.277 55.537 56.100 -0.476 0.000 0.922 36 R CB 1.784 31.731 30.300 -0.589 0.000 1.184 36 R HN 1.020 nan 8.270 nan 0.000 0.445 37 S N 2.070 117.340 115.700 -0.717 0.000 2.702 37 S HA -0.101 4.368 4.470 -0.000 0.000 0.314 37 S C 1.531 176.131 174.600 0.000 0.000 1.244 37 S CA 0.469 58.411 58.200 -0.431 0.000 1.058 37 S CB 0.615 63.510 63.200 -0.509 0.000 0.783 37 S HN 0.737 nan 8.310 nan 0.000 0.503 38 A N 4.611 127.460 122.820 0.048 0.000 1.972 38 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 38 A C 1.012 178.670 177.584 0.124 0.000 1.169 38 A CA 1.408 53.506 52.037 0.101 0.000 0.635 38 A CB -0.803 18.245 19.000 0.081 0.000 0.810 38 A HN 1.006 nan 8.150 nan 0.000 0.446 39 H N 0.739 119.831 119.070 0.036 0.000 2.722 39 H HA 0.452 5.007 4.556 -0.000 0.000 0.328 39 H C -0.162 175.166 175.328 -0.001 0.000 1.067 39 H CA 0.189 56.251 56.048 0.023 0.000 1.447 39 H CB 0.387 30.176 29.762 0.046 0.000 1.469 39 H HN 0.192 nan 8.280 nan 0.000 0.544 40 K N 3.948 124.047 120.400 -0.501 0.000 2.156 40 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 40 K C -0.945 175.361 176.600 -0.491 0.000 0.950 40 K CA -1.025 55.014 56.287 -0.412 0.000 0.849 40 K CB 2.076 34.379 32.500 -0.328 0.000 1.100 40 K HN 0.471 nan 8.250 nan 0.000 0.434 41 V N -2.007 117.762 119.914 -0.241 0.000 3.181 41 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 41 V C -1.074 174.973 176.094 -0.078 0.000 1.214 41 V CA -1.148 61.072 62.300 -0.132 0.000 1.053 41 V CB 2.098 33.910 31.823 -0.018 0.000 1.069 41 V HN 0.582 nan 8.190 nan 0.000 0.441 42 D N 3.148 123.523 120.400 -0.042 0.000 2.308 42 D HA 0.283 4.923 4.640 -0.000 0.000 0.251 42 D C 0.109 176.404 176.300 -0.008 0.000 1.127 42 D CA 0.166 54.150 54.000 -0.027 0.000 0.876 42 D CB 1.441 42.230 40.800 -0.017 0.000 1.176 42 D HN 0.867 nan 8.370 nan 0.000 0.446 43 N N 1.336 120.032 118.700 -0.007 0.000 2.443 43 N HA -0.011 4.729 4.740 -0.000 0.000 0.294 43 N C 0.649 176.165 175.510 0.010 0.000 1.289 43 N CA -0.149 52.906 53.050 0.007 0.000 0.966 43 N CB 0.287 38.778 38.487 0.008 0.000 1.122 43 N HN 0.079 nan 8.380 nan 0.000 0.569 44 E N -0.878 119.332 120.200 0.016 0.000 2.338 44 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 44 E C 0.257 176.866 176.600 0.014 0.000 1.007 44 E CA 0.993 57.403 56.400 0.016 0.000 0.849 44 E CB -0.052 29.661 29.700 0.021 0.000 0.774 44 E HN 0.659 nan 8.360 nan 0.000 0.506 45 E N -1.261 118.947 120.200 0.013 0.000 2.558 45 E HA 0.232 4.582 4.350 -0.000 0.000 0.205 45 E C 0.679 177.282 176.600 0.006 0.000 1.006 45 E CA 0.242 56.649 56.400 0.012 0.000 0.961 45 E CB 0.943 30.652 29.700 0.016 0.000 1.044 45 E HN 0.275 nan 8.360 nan 0.000 0.465 46 G N 1.378 110.179 108.800 0.002 0.000 2.241 46 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 46 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 46 G C 0.211 175.105 174.900 -0.011 0.000 0.998 46 G CA -0.360 44.737 45.100 -0.003 0.000 0.621 46 G HN 0.211 nan 8.290 nan 0.000 0.519 47 N N 0.973 119.665 118.700 -0.013 0.000 2.530 47 N HA 0.389 5.129 4.740 -0.000 0.000 0.277 47 N C 0.237 175.724 175.510 -0.037 0.000 1.168 47 N CA -0.252 52.784 53.050 -0.023 0.000 0.979 47 N CB 0.511 38.987 38.487 -0.019 0.000 1.141 47 N HN 0.149 nan 8.380 nan 0.000 0.459 48 R N 2.396 122.864 120.500 -0.053 0.000 2.296 48 R HA 0.267 4.607 4.340 -0.000 0.000 0.323 48 R C 0.351 176.588 176.300 -0.105 0.000 1.067 48 R CA -0.114 55.935 56.100 -0.085 0.000 0.946 48 R CB 0.228 30.470 30.300 -0.097 0.000 0.991 48 R HN 0.392 nan 8.270 nan 0.000 0.448 49 R N 1.104 121.536 120.500 -0.112 0.000 2.888 49 R HA 0.388 4.728 4.340 -0.000 0.000 0.264 49 R C 0.052 176.256 176.300 -0.161 0.000 1.045 49 R CA -1.013 55.026 56.100 -0.102 0.000 0.962 49 R CB 1.128 31.417 30.300 -0.019 0.000 1.210 49 R HN 0.568 nan 8.270 nan 0.000 0.479 50 H N 0.279 119.317 119.070 -0.052 0.000 2.790 50 H HA 0.054 4.610 4.556 -0.000 0.000 0.358 50 H C 1.164 176.466 175.328 -0.044 0.000 1.103 50 H CA 0.593 56.593 56.048 -0.081 0.000 1.426 50 H CB 1.131 30.822 29.762 -0.119 0.000 1.424 50 H HN 0.749 nan 8.280 nan 0.000 0.599 51 A N 3.918 126.793 122.820 0.091 0.000 1.958 51 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 51 A C 0.343 178.077 177.584 0.249 0.000 1.178 51 A CA 1.948 54.092 52.037 0.180 0.000 0.642 51 A CB -0.602 18.582 19.000 0.306 0.000 0.816 51 A HN 0.761 nan 8.150 nan 0.000 0.453 52 Y N -3.445 116.928 120.300 0.121 0.000 2.592 52 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 52 Y C -0.707 175.230 175.900 0.061 0.000 1.136 52 Y CA -0.865 57.283 58.100 0.080 0.000 1.042 52 Y CB 0.478 38.966 38.460 0.047 0.000 1.325 52 Y HN 0.125 nan 8.280 nan 0.000 0.457 53 T N -0.117 114.501 114.554 0.107 0.000 2.876 53 T HA 0.747 5.096 4.350 -0.000 0.000 0.289 53 T C -0.544 174.216 174.700 0.099 0.000 1.014 53 T CA -0.255 61.848 62.100 0.006 0.000 0.986 53 T CB 1.633 70.519 68.868 0.030 0.000 1.021 53 T HN 1.254 nan 8.240 nan 0.000 0.458 54 T N 0.342 114.922 114.554 0.043 0.000 2.924 54 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 54 T C -0.248 174.395 174.700 -0.096 0.000 1.045 54 T CA -0.965 61.127 62.100 -0.015 0.000 1.015 54 T CB 1.175 70.041 68.868 -0.003 0.000 1.103 54 T HN 1.172 nan 8.240 nan 0.000 0.496 55 I N -1.452 119.036 120.570 -0.137 0.000 3.095 55 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 55 I C -1.812 174.227 176.117 -0.130 0.000 1.196 55 I CA -1.810 59.428 61.300 -0.102 0.000 0.985 55 I CB 1.843 39.865 38.000 0.038 0.000 1.250 55 I HN 0.559 nan 8.210 nan 0.000 0.446 56 Y N 2.305 122.645 120.300 0.067 0.000 2.320 56 Y HA 0.585 5.135 4.550 -0.001 0.000 0.334 56 Y C -0.713 175.285 175.900 0.164 0.000 1.055 56 Y CA -0.460 57.689 58.100 0.081 0.000 1.143 56 Y CB 1.336 39.819 38.460 0.038 0.000 1.193 56 Y HN 0.438 nan 8.280 nan 0.000 0.477 57 F N 4.911 124.945 119.950 0.139 0.000 2.507 57 F HA 0.655 5.182 4.527 -0.000 0.000 0.325 57 F C -1.626 174.272 175.800 0.164 0.000 1.116 57 F CA -1.155 56.907 58.000 0.104 0.000 0.930 57 F CB 1.003 39.956 39.000 -0.079 0.000 1.146 57 F HN 0.431 nan 8.300 nan 0.000 0.447 58 L N 6.653 127.625 121.223 -0.418 0.000 2.362 58 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 58 L C -1.616 175.032 176.870 -0.370 0.000 1.002 58 L CA -0.327 54.404 54.840 -0.182 0.000 0.818 58 L CB 1.704 43.761 42.059 -0.004 0.000 1.298 58 L HN 0.847 nan 8.230 nan 0.000 0.420 59 C N 2.753 122.056 119.300 0.005 0.000 2.626 59 C HA 0.909 5.369 4.460 -0.000 0.000 0.310 59 C C 0.028 175.148 174.990 0.217 0.000 1.191 59 C CA 0.119 59.208 59.018 0.119 0.000 1.517 59 C CB 1.386 29.316 27.740 0.317 0.000 2.102 59 C HN 0.964 nan 8.230 nan 0.000 0.479 60 T N 2.637 117.322 114.554 0.217 0.000 2.907 60 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 60 T C -2.302 172.491 174.700 0.155 0.000 1.066 60 T CA -1.333 60.893 62.100 0.211 0.000 1.012 60 T CB 1.579 70.590 68.868 0.238 0.000 1.184 60 T HN 0.332 nan 8.240 nan 0.000 0.522 61 P HA -0.051 nan 4.420 nan 0.000 0.216 61 P C 1.100 178.455 177.300 0.092 0.000 1.150 61 P CA 1.113 64.273 63.100 0.099 0.000 0.837 61 P CB 0.092 31.847 31.700 0.091 0.000 0.786 62 E N -1.394 118.875 120.200 0.114 0.000 2.435 62 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 62 E C 0.523 177.195 176.600 0.119 0.000 1.029 62 E CA 0.454 56.922 56.400 0.113 0.000 0.865 62 E CB 0.037 29.811 29.700 0.123 0.000 0.833 62 E HN 0.024 nan 8.360 nan 0.000 0.510 63 S N 1.614 117.387 115.700 0.122 0.000 2.204 63 S HA 0.219 4.689 4.470 -0.000 0.000 0.147 63 S C -2.666 171.966 174.600 0.054 0.000 1.711 63 S CA -1.593 56.662 58.200 0.093 0.000 1.274 63 S CB 0.456 63.710 63.200 0.090 0.000 1.257 63 S HN -0.085 nan 8.310 nan 0.000 0.404 64 P HA 0.167 nan 4.420 nan 0.000 0.274 64 P C -0.366 176.872 177.300 -0.103 0.000 1.246 64 P CA -0.263 62.782 63.100 -0.092 0.000 0.795 64 P CB 0.749 32.284 31.700 -0.275 0.000 1.006 65 S N 0.535 116.270 115.700 0.058 0.000 2.439 65 S HA 0.193 4.663 4.470 -0.000 0.000 0.282 65 S C -0.225 174.328 174.600 -0.079 0.000 1.170 65 S CA -0.228 58.039 58.200 0.112 0.000 1.054 65 S CB -0.870 62.484 63.200 0.257 0.000 0.956 65 S HN 0.303 nan 8.310 nan 0.000 0.490 66 H N 2.823 121.831 119.070 -0.103 0.000 2.547 66 H HA 0.328 4.884 4.556 -0.000 0.000 0.362 66 H C 0.243 175.565 175.328 -0.010 0.000 1.181 66 H CA -0.545 55.367 56.048 -0.227 0.000 1.376 66 H CB 0.442 29.754 29.762 -0.750 0.000 1.488 66 H HN 0.522 nan 8.280 nan 0.000 0.583 67 L N 3.924 125.214 121.223 0.112 0.000 2.578 67 L HA 0.011 4.351 4.340 -0.000 0.000 0.279 67 L C 0.427 177.495 176.870 0.329 0.000 1.227 67 L CA 0.640 55.555 54.840 0.125 0.000 0.900 67 L CB -0.328 41.757 42.059 0.043 0.000 1.144 67 L HN 0.777 nan 8.230 nan 0.000 0.496 68 H N 3.469 122.586 119.070 0.078 0.000 2.948 68 H HA 0.592 5.148 4.556 0.000 0.000 0.315 68 H C -1.546 173.908 175.328 0.209 0.000 1.360 68 H CA -1.234 54.862 56.048 0.080 0.000 1.125 68 H CB 1.964 31.597 29.762 -0.214 0.000 1.844 68 H HN 0.533 nan 8.280 nan 0.000 0.529 69 R N 1.061 121.691 120.500 0.217 0.000 2.673 69 R HA 0.580 4.920 4.340 -0.000 0.000 0.281 69 R C -1.195 175.310 176.300 0.343 0.000 0.991 69 R CA -0.601 55.708 56.100 0.348 0.000 0.896 69 R CB 2.078 32.651 30.300 0.456 0.000 1.201 69 R HN 0.617 nan 8.270 nan 0.000 0.457 70 L N 1.411 122.887 121.223 0.422 0.000 2.293 70 L HA 0.532 4.872 4.340 -0.000 0.000 0.264 70 L C 0.920 177.915 176.870 0.208 0.000 1.029 70 L CA -0.902 54.133 54.840 0.326 0.000 0.897 70 L CB 1.638 43.944 42.059 0.412 0.000 1.497 70 L HN 0.931 nan 8.230 nan 0.000 0.495 71 C N -2.865 116.519 119.300 0.140 0.000 3.491 71 C HA 0.481 4.941 4.460 -0.000 0.000 0.298 71 C C 0.551 175.587 174.990 0.077 0.000 1.424 71 C CA -0.435 58.642 59.018 0.099 0.000 1.772 71 C CB -0.396 27.386 27.740 0.070 0.000 2.447 71 C HN 0.555 nan 8.230 nan 0.000 0.670 72 S N 1.372 117.128 115.700 0.092 0.000 2.638 72 S HA 0.539 5.009 4.470 -0.000 0.000 0.302 72 S C -1.290 173.353 174.600 0.072 0.000 1.096 72 S CA -0.254 57.991 58.200 0.074 0.000 0.953 72 S CB 1.222 64.471 63.200 0.083 0.000 1.107 72 S HN 0.422 nan 8.310 nan 0.000 0.503 73 D N 2.085 122.506 120.400 0.036 0.000 2.414 73 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 73 D C -0.005 176.323 176.300 0.046 0.000 1.129 73 D CA 0.355 54.356 54.000 0.002 0.000 0.885 73 D CB 0.493 41.277 40.800 -0.027 0.000 1.198 73 D HN 0.507 nan 8.370 nan 0.000 0.437 74 E N 0.560 120.789 120.200 0.048 0.000 2.176 74 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 74 E C -1.132 175.558 176.600 0.149 0.000 0.893 74 E CA -0.641 55.826 56.400 0.111 0.000 0.761 74 E CB 0.969 30.817 29.700 0.247 0.000 1.133 74 E HN 0.155 nan 8.360 nan 0.000 0.409 75 T N 4.215 118.811 114.554 0.069 0.000 2.795 75 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 75 T C -1.203 173.557 174.700 0.101 0.000 0.980 75 T CA -0.361 61.806 62.100 0.112 0.000 1.012 75 T CB 0.256 69.136 68.868 0.019 0.000 0.936 75 T HN 0.326 nan 8.240 nan 0.000 0.457 76 W N 3.286 124.603 121.300 0.029 0.000 2.376 76 W HA 0.661 5.322 4.660 0.002 0.000 0.312 76 W C -0.332 176.204 176.519 0.028 0.000 1.060 76 W CA -0.920 56.455 57.345 0.050 0.000 1.221 76 W CB 0.816 30.339 29.460 0.104 0.000 1.281 76 W HN 0.339 nan 8.180 nan 0.000 0.456 77 M N 3.579 123.242 119.600 0.104 0.000 2.243 77 M HA 0.251 4.730 4.480 -0.000 0.000 0.324 77 M C -0.761 175.447 176.300 -0.152 0.000 1.031 77 M CA -0.920 54.370 55.300 -0.016 0.000 0.949 77 M CB 1.143 33.667 32.600 -0.126 0.000 1.615 77 M HN 0.351 nan 8.290 nan 0.000 0.430 78 Y N 3.114 123.337 120.300 -0.129 0.000 2.425 78 Y HA 0.138 4.688 4.550 0.000 0.000 0.331 78 Y C 0.340 176.135 175.900 -0.175 0.000 1.157 78 Y CA 0.969 59.005 58.100 -0.107 0.000 1.372 78 Y CB 0.446 38.900 38.460 -0.011 0.000 1.253 78 Y HN 0.732 nan 8.280 nan 0.000 0.536 79 H N 3.504 122.125 119.070 -0.750 0.000 2.258 79 H HA 0.557 5.113 4.556 0.000 0.000 0.250 79 H C -0.324 174.528 175.328 -0.793 0.000 0.908 79 H CA 0.731 56.439 56.048 -0.566 0.000 1.096 79 H CB 0.512 30.049 29.762 -0.375 0.000 1.422 79 H HN 0.596 nan 8.280 nan 0.000 0.469 80 A N -0.510 121.793 122.820 -0.863 0.000 2.610 80 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 80 A C 0.268 177.664 177.584 -0.313 0.000 1.086 80 A CA 0.054 51.850 52.037 -0.401 0.000 0.677 80 A CB 0.937 19.898 19.000 -0.064 0.000 1.278 80 A HN 0.661 nan 8.150 nan 0.000 0.414 81 G N 0.326 109.047 108.800 -0.132 0.000 2.553 81 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.242 81 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.242 81 G C -0.564 174.261 174.900 -0.125 0.000 1.277 81 G CA 0.108 44.909 45.100 -0.499 0.000 0.910 81 G HN 1.049 nan 8.290 nan 0.000 0.576 82 D N 2.880 123.151 120.400 -0.215 0.000 2.368 82 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 82 D C -1.762 174.600 176.300 0.104 0.000 1.169 82 D CA -0.145 53.838 54.000 -0.028 0.000 0.906 82 D CB 0.497 41.268 40.800 -0.048 0.000 1.187 82 D HN 0.296 nan 8.370 nan 0.000 0.435 83 P HA 0.008 nan 4.420 nan 0.000 0.268 83 P C -0.263 177.074 177.300 0.060 0.000 1.205 83 P CA -0.424 62.693 63.100 0.029 0.000 0.771 83 P CB 0.550 32.208 31.700 -0.070 0.000 0.858 84 L N 3.134 124.414 121.223 0.095 0.000 2.276 84 L HA 0.265 4.605 4.340 -0.000 0.000 0.286 84 L C 0.385 177.232 176.870 -0.038 0.000 1.061 84 L CA -0.229 54.663 54.840 0.087 0.000 0.807 84 L CB 0.508 42.678 42.059 0.185 0.000 1.177 84 L HN 0.355 nan 8.230 nan 0.000 0.429 85 Q N 4.942 124.714 119.800 -0.047 0.000 2.337 85 Q HA 0.362 4.701 4.340 -0.000 0.000 0.255 85 Q C -1.353 174.511 176.000 -0.226 0.000 0.997 85 Q CA -0.308 55.389 55.803 -0.176 0.000 0.925 85 Q CB 0.662 29.306 28.738 -0.157 0.000 1.212 85 Q HN 0.705 nan 8.270 nan 0.000 0.436 86 L N 4.923 125.926 121.223 -0.366 0.000 2.292 86 L HA 0.333 4.672 4.340 -0.000 0.000 0.284 86 L C -0.228 176.414 176.870 -0.379 0.000 1.065 86 L CA -0.537 54.088 54.840 -0.359 0.000 0.806 86 L CB 0.823 42.567 42.059 -0.526 0.000 1.175 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 H N 4.019 123.033 119.070 -0.092 0.000 2.638 87 H HA 0.347 4.903 4.556 -0.001 0.000 0.303 87 H C -0.935 174.438 175.328 0.074 0.000 1.034 87 H CA -0.532 55.544 56.048 0.047 0.000 1.225 87 H CB 1.684 31.527 29.762 0.135 0.000 1.394 87 H HN 0.214 nan 8.280 nan 0.000 0.477 88 V N 6.179 126.126 119.914 0.055 0.000 2.407 88 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 88 V C 0.340 176.471 176.094 0.062 0.000 1.018 88 V CA -0.615 61.710 62.300 0.042 0.000 0.842 88 V CB 1.715 33.495 31.823 -0.072 0.000 0.996 88 V HN 0.608 nan 8.190 nan 0.000 0.426 89 I N 5.977 126.598 120.570 0.084 0.000 2.306 89 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 89 I C -0.259 175.912 176.117 0.090 0.000 1.036 89 I CA -0.306 61.006 61.300 0.021 0.000 1.221 89 I CB 0.998 38.901 38.000 -0.161 0.000 1.385 89 I HN 0.366 nan 8.210 nan 0.000 0.472 90 L N 6.666 127.904 121.223 0.025 0.000 2.331 90 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 90 L C 1.587 178.363 176.870 -0.155 0.000 1.106 90 L CA -0.138 54.682 54.840 -0.033 0.000 0.824 90 L CB 1.078 43.103 42.059 -0.057 0.000 1.142 90 L HN 0.631 nan 8.230 nan 0.000 0.443 91 K N 1.522 121.732 120.400 -0.317 0.000 2.009 91 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 91 K C -0.303 176.004 176.600 -0.487 0.000 1.049 91 K CA 1.525 57.315 56.287 -0.829 0.000 0.929 91 K CB 0.256 32.412 32.500 -0.573 0.000 0.714 91 K HN 0.747 nan 8.250 nan 0.000 0.440 92 D N -1.448 118.798 120.400 -0.258 0.000 2.531 92 D HA 0.203 4.843 4.640 -0.000 0.000 0.244 92 D C -2.633 173.603 176.300 -0.107 0.000 1.090 92 D CA -1.847 52.059 54.000 -0.157 0.000 0.989 92 D CB 1.312 42.040 40.800 -0.121 0.000 1.433 92 D HN -0.208 nan 8.370 nan 0.000 0.492 93 P HA -0.029 nan 4.420 nan 0.000 0.229 93 P C -0.457 176.808 177.300 -0.058 0.000 1.485 93 P CA 0.666 63.733 63.100 -0.056 0.000 1.217 93 P CB -0.200 31.475 31.700 -0.042 0.000 1.852 94 Q N -0.184 119.575 119.800 -0.068 0.000 2.220 94 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 94 Q C 0.849 176.803 176.000 -0.077 0.000 0.865 94 Q CA -0.050 55.710 55.803 -0.071 0.000 0.960 94 Q CB 0.330 29.021 28.738 -0.079 0.000 1.097 94 Q HN 0.285 nan 8.270 nan 0.000 0.493 95 D N 1.047 121.405 120.400 -0.070 0.000 2.149 95 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 95 D C 1.501 177.758 176.300 -0.072 0.000 0.972 95 D CA 0.960 54.912 54.000 -0.081 0.000 0.835 95 D CB 0.311 41.084 40.800 -0.045 0.000 0.966 95 D HN 0.219 nan 8.370 nan 0.000 0.476 96 E N 0.559 120.727 120.200 -0.054 0.000 2.106 96 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 96 E C 1.895 178.467 176.600 -0.046 0.000 0.984 96 E CA 1.324 57.698 56.400 -0.045 0.000 0.806 96 E CB -0.696 28.982 29.700 -0.036 0.000 0.750 96 E HN 0.597 nan 8.360 nan 0.000 0.458 97 D N 2.166 122.537 120.400 -0.049 0.000 2.263 97 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 97 D C 1.365 177.637 176.300 -0.048 0.000 0.971 97 D CA 1.418 55.391 54.000 -0.044 0.000 0.867 97 D CB -0.309 40.465 40.800 -0.043 0.000 0.929 97 D HN 0.182 nan 8.370 nan 0.000 0.492 118 P HA 0.208 nan 4.420 nan 0.000 0.263 118 P C -0.542 176.768 177.300 0.016 0.000 1.195 118 P CA 0.055 63.175 63.100 0.033 0.000 0.762 118 P CB 0.816 32.541 31.700 0.041 0.000 0.799 119 K N 2.102 122.519 120.400 0.029 0.000 2.109 119 K HA 0.232 4.552 4.320 -0.000 0.000 0.243 119 K C 0.180 176.751 176.600 -0.048 0.000 1.006 119 K CA -0.795 55.430 56.287 -0.104 0.000 0.917 119 K CB 0.058 32.438 32.500 -0.200 0.000 1.081 119 K HN 0.376 nan 8.250 nan 0.000 0.468 120 Y N -0.161 120.073 120.300 -0.109 0.000 3.491 120 Y HA -0.265 4.284 4.550 -0.001 0.000 0.215 120 Y C 1.294 177.204 175.900 0.016 0.000 1.219 120 Y CA 0.468 58.440 58.100 -0.213 0.000 1.485 120 Y CB -2.117 35.919 38.460 -0.708 0.000 1.450 120 Y HN 0.569 nan 8.280 nan 0.000 0.603 121 Q N -0.845 119.029 119.800 0.124 0.000 2.123 121 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 121 Q C 0.577 176.719 176.000 0.237 0.000 0.958 121 Q CA 1.103 57.008 55.803 0.170 0.000 0.841 121 Q CB 0.374 29.154 28.738 0.070 0.000 0.915 121 Q HN 0.262 nan 8.270 nan 0.000 0.455 122 V N 1.420 121.415 119.914 0.134 0.000 2.465 122 V HA 0.114 4.233 4.120 -0.000 0.000 0.279 122 V C -0.823 175.339 176.094 0.114 0.000 1.045 122 V CA -0.505 61.863 62.300 0.114 0.000 0.938 122 V CB 0.682 32.523 31.823 0.029 0.000 0.986 122 V HN 0.142 nan 8.190 nan 0.000 0.467 123 Y N 5.876 126.176 120.300 -0.001 0.000 2.341 123 Y HA 0.650 5.199 4.550 -0.003 0.000 0.338 123 Y C -0.062 175.801 175.900 -0.061 0.000 0.965 123 Y CA -1.112 56.937 58.100 -0.084 0.000 1.108 123 Y CB 1.184 39.597 38.460 -0.078 0.000 1.180 123 Y HN 0.547 nan 8.280 nan 0.000 0.458 124 R N 5.678 125.710 120.500 -0.781 0.000 2.480 124 R HA 0.404 4.744 4.340 -0.000 0.000 0.306 124 R C -1.012 174.767 176.300 -0.869 0.000 0.958 124 R CA -1.082 54.612 56.100 -0.677 0.000 0.861 124 R CB 2.293 32.390 30.300 -0.338 0.000 1.171 124 R HN 0.717 nan 8.270 nan 0.000 0.445 125 R N 2.884 122.945 120.500 -0.732 0.000 2.229 125 R HA 0.388 4.728 4.340 -0.000 0.000 0.328 125 R C -1.069 174.953 176.300 -0.463 0.000 1.009 125 R CA -0.334 55.425 56.100 -0.567 0.000 0.864 125 R CB 0.999 31.061 30.300 -0.396 0.000 1.085 125 R HN 0.300 nan 8.270 nan 0.000 0.453 126 V N 6.467 126.075 119.914 -0.511 0.000 2.656 126 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 126 V C -0.337 175.506 176.094 -0.418 0.000 1.051 126 V CA -0.864 61.122 62.300 -0.523 0.000 0.893 126 V CB 2.090 33.383 31.823 -0.882 0.000 0.999 126 V HN 0.698 nan 8.190 nan 0.000 0.426 127 L N 4.655 125.691 121.223 -0.312 0.000 2.262 127 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 127 L C -0.431 176.329 176.870 -0.185 0.000 1.035 127 L CA -0.665 54.042 54.840 -0.221 0.000 0.820 127 L CB 1.661 43.617 42.059 -0.171 0.000 1.204 127 L HN 0.372 nan 8.230 nan 0.000 0.424 128 V N 3.580 123.416 119.914 -0.130 0.000 2.427 128 V HA 0.688 4.808 4.120 -0.000 0.000 0.268 128 V C 0.725 176.805 176.094 -0.023 0.000 1.046 128 V CA 0.124 62.412 62.300 -0.019 0.000 0.970 128 V CB 0.564 32.452 31.823 0.108 0.000 1.001 128 V HN 0.962 nan 8.190 nan 0.000 0.476 129 G N 3.270 111.953 108.800 -0.196 0.000 2.488 129 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 129 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 129 G C 0.103 174.571 174.900 -0.720 0.000 1.339 129 G CA 0.109 44.810 45.100 -0.665 0.000 0.803 129 G HN 0.692 nan 8.290 nan 0.000 0.482 130 A N -0.743 121.542 122.820 -0.892 0.000 2.115 130 A HA 0.321 4.641 4.320 -0.000 0.000 0.211 130 A C 1.413 178.861 177.584 -0.228 0.000 1.169 130 A CA 0.300 52.062 52.037 -0.459 0.000 0.787 130 A CB 0.015 18.807 19.000 -0.348 0.000 0.858 130 A HN 0.415 nan 8.150 nan 0.000 0.474 131 R N 1.085 121.453 120.500 -0.219 0.000 3.710 131 R HA 0.157 4.497 4.340 -0.000 0.000 0.201 131 R C 1.215 177.448 176.300 -0.111 0.000 1.641 131 R CA 0.267 56.290 56.100 -0.129 0.000 1.390 131 R CB -0.040 30.194 30.300 -0.109 0.000 1.341 131 R HN 0.405 nan 8.270 nan 0.000 0.728 132 V N -0.858 118.999 119.914 -0.094 0.000 2.720 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 132 V C 2.018 178.077 176.094 -0.058 0.000 1.082 132 V CA 1.710 63.966 62.300 -0.074 0.000 1.101 132 V CB -0.371 31.420 31.823 -0.054 0.000 0.693 132 V HN 0.583 nan 8.190 nan 0.000 0.479 133 E N 1.821 121.990 120.200 -0.052 0.000 2.338 133 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 133 E C 1.837 178.408 176.600 -0.047 0.000 1.007 133 E CA 1.104 57.479 56.400 -0.042 0.000 0.849 133 E CB -0.384 29.295 29.700 -0.034 0.000 0.774 133 E HN 0.685 nan 8.360 nan 0.000 0.506 134 R N 0.040 120.505 120.500 -0.059 0.000 2.388 134 R HA 0.187 4.527 4.340 -0.000 0.000 0.247 134 R C 0.782 177.039 176.300 -0.072 0.000 0.931 134 R CA 0.399 56.462 56.100 -0.061 0.000 1.082 134 R CB 0.557 30.817 30.300 -0.066 0.000 1.135 134 R HN 0.361 nan 8.270 nan 0.000 0.525 135 G N 1.407 110.164 108.800 -0.072 0.000 2.157 135 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 135 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 135 G C -0.150 174.691 174.900 -0.098 0.000 0.979 135 G CA -0.222 44.830 45.100 -0.078 0.000 0.650 135 G HN 0.390 nan 8.290 nan 0.000 0.529 136 E N -0.429 119.706 120.200 -0.108 0.000 2.373 136 E HA 0.602 4.952 4.350 -0.000 0.000 0.263 136 E C 0.243 176.779 176.600 -0.107 0.000 1.073 136 E CA -0.195 56.127 56.400 -0.130 0.000 0.894 136 E CB 0.942 30.542 29.700 -0.167 0.000 1.008 136 E HN 0.314 nan 8.360 nan 0.000 0.420 137 L N 3.047 124.213 121.223 -0.096 0.000 2.349 137 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 137 L C 0.946 177.808 176.870 -0.012 0.000 0.996 137 L CA -0.419 54.399 54.840 -0.037 0.000 0.825 137 L CB 1.238 43.300 42.059 0.005 0.000 1.243 137 L HN 0.543 nan 8.230 nan 0.000 0.412 138 L N 1.400 122.623 121.223 0.000 0.000 2.083 138 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 138 L C 0.961 177.895 176.870 0.108 0.000 1.083 138 L CA 1.516 56.385 54.840 0.049 0.000 0.752 138 L CB -0.065 42.026 42.059 0.054 0.000 0.899 138 L HN 0.650 nan 8.230 nan 0.000 0.433 139 Q N -1.181 118.678 119.800 0.099 0.000 2.375 139 Q HA 0.338 4.678 4.340 -0.000 0.000 0.271 139 Q C -1.852 174.260 176.000 0.186 0.000 1.074 139 Q CA -0.626 55.253 55.803 0.126 0.000 0.808 139 Q CB 2.442 31.223 28.738 0.073 0.000 1.327 139 Q HN 0.025 nan 8.270 nan 0.000 0.441 140 Y N 0.372 120.709 120.300 0.062 0.000 2.581 140 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 140 Y C -1.624 174.320 175.900 0.073 0.000 1.108 140 Y CA -0.363 57.751 58.100 0.023 0.000 1.033 140 Y CB 2.454 40.889 38.460 -0.041 0.000 1.318 140 Y HN 0.542 nan 8.280 nan 0.000 0.459 141 T N 4.370 118.444 114.554 -0.800 0.000 2.812 141 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 141 T C -1.358 172.946 174.700 -0.659 0.000 0.990 141 T CA -0.613 61.206 62.100 -0.468 0.000 0.960 141 T CB 1.233 69.904 68.868 -0.329 0.000 0.948 141 T HN 0.426 nan 8.240 nan 0.000 0.438 142 V N 6.457 126.216 119.914 -0.258 0.000 2.353 142 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 142 V C -2.125 173.800 176.094 -0.282 0.000 1.049 142 V CA -1.977 60.139 62.300 -0.307 0.000 0.896 142 V CB 0.396 31.850 31.823 -0.615 0.000 1.025 142 V HN 0.676 nan 8.190 nan 0.000 0.475 143 P HA 0.129 nan 4.420 nan 0.000 0.269 143 P C 0.509 177.742 177.300 -0.112 0.000 1.209 143 P CA 0.206 63.217 63.100 -0.149 0.000 0.776 143 P CB 0.531 32.158 31.700 -0.122 0.000 0.876 144 G N 1.250 110.020 108.800 -0.049 0.000 2.380 144 G HA2 0.345 4.305 3.960 -0.000 0.000 0.242 144 G HA3 0.345 4.305 3.960 -0.000 0.000 0.242 144 G C 0.974 175.897 174.900 0.037 0.000 1.298 144 G CA 0.302 45.410 45.100 0.014 0.000 0.878 144 G HN 0.859 nan 8.290 nan 0.000 0.542 145 G N 0.395 109.258 108.800 0.106 0.000 2.195 145 G HA2 0.173 4.133 3.960 -0.000 0.000 0.224 145 G HA3 0.173 4.133 3.960 -0.000 0.000 0.224 145 G C 0.623 175.665 174.900 0.238 0.000 0.990 145 G CA 0.397 45.591 45.100 0.158 0.000 0.639 145 G HN 1.886 nan 8.290 nan 0.000 0.514 146 A N 0.171 123.090 122.820 0.165 0.000 2.354 146 A HA 0.753 5.073 4.320 -0.000 0.000 0.269 146 A C 0.327 178.098 177.584 0.312 0.000 1.109 146 A CA -0.240 51.917 52.037 0.201 0.000 0.800 146 A CB 0.402 19.402 19.000 -0.001 0.000 1.045 146 A HN 0.713 nan 8.150 nan 0.000 0.489 147 I N 2.989 123.686 120.570 0.211 0.000 2.312 147 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 147 I C -0.545 175.665 176.117 0.155 0.000 1.031 147 I CA 0.167 61.497 61.300 0.051 0.000 1.293 147 I CB 0.128 37.882 38.000 -0.410 0.000 1.403 147 I HN 0.641 nan 8.210 nan 0.000 0.484 148 F N 4.330 124.174 119.950 -0.177 0.000 2.662 148 F HA 0.977 5.503 4.527 -0.001 0.000 0.312 148 F C -0.330 175.394 175.800 -0.127 0.000 1.113 148 F CA -1.091 56.823 58.000 -0.143 0.000 0.951 148 F CB 1.277 40.199 39.000 -0.130 0.000 1.344 148 F HN 0.424 nan 8.300 nan 0.000 0.462 149 G N -0.064 108.742 108.800 0.010 0.000 2.649 149 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 149 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 149 G C -2.025 172.934 174.900 0.098 0.000 1.426 149 G CA -0.522 44.583 45.100 0.008 0.000 0.794 149 G HN 1.408 nan 8.290 nan 0.000 0.483 150 S N -1.154 114.603 115.700 0.095 0.000 2.549 150 S HA 0.880 5.349 4.470 -0.000 0.000 0.280 150 S C -0.358 174.338 174.600 0.159 0.000 1.109 150 S CA 0.233 58.522 58.200 0.148 0.000 0.905 150 S CB 1.848 65.116 63.200 0.113 0.000 1.081 150 S HN 1.998 nan 8.310 nan 0.000 0.477 151 S N 0.816 116.639 115.700 0.205 0.000 2.618 151 S HA 0.871 5.341 4.470 -0.000 0.000 0.277 151 S C -1.220 173.469 174.600 0.149 0.000 1.138 151 S CA -0.793 57.503 58.200 0.160 0.000 0.844 151 S CB 1.222 64.521 63.200 0.166 0.000 1.127 151 S HN 1.092 nan 8.310 nan 0.000 0.474 152 V N 0.841 120.828 119.914 0.122 0.000 2.735 152 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 152 V C 0.436 176.578 176.094 0.080 0.000 1.061 152 V CA -0.718 61.642 62.300 0.100 0.000 0.913 152 V CB 1.536 33.426 31.823 0.113 0.000 1.005 152 V HN 1.314 nan 8.190 nan 0.000 0.428 153 A N 2.638 125.494 122.820 0.059 0.000 2.425 153 A HA 0.638 4.958 4.320 -0.000 0.000 0.249 153 A C 1.330 178.944 177.584 0.051 0.000 1.084 153 A CA 0.428 52.494 52.037 0.049 0.000 0.781 153 A CB 0.659 19.677 19.000 0.030 0.000 1.019 153 A HN 1.474 nan 8.150 nan 0.000 0.490 154 A N 1.405 124.254 122.820 0.049 0.000 2.067 154 A HA 0.449 4.769 4.320 -0.000 0.000 0.217 154 A C 1.031 178.640 177.584 0.043 0.000 1.156 154 A CA 1.987 54.054 52.037 0.050 0.000 0.683 154 A CB -0.728 18.301 19.000 0.047 0.000 0.808 154 A HN 1.487 nan 8.150 nan 0.000 0.455 155 D N -3.602 116.819 120.400 0.034 0.000 2.851 155 D HA 0.587 5.226 4.640 -0.000 0.000 0.339 155 D C 0.476 176.788 176.300 0.020 0.000 1.347 155 D CA 0.079 54.096 54.000 0.028 0.000 0.888 155 D CB -0.357 40.459 40.800 0.026 0.000 1.431 155 D HN 1.735 nan 8.370 nan 0.000 0.509 156 G N -2.078 106.732 108.800 0.016 0.000 2.894 156 G HA2 0.284 4.244 3.960 -0.000 0.000 0.247 156 G HA3 0.284 4.244 3.960 -0.000 0.000 0.247 156 G C 1.482 176.385 174.900 0.005 0.000 1.442 156 G CA 1.456 46.561 45.100 0.009 0.000 0.897 156 G HN 2.232 nan 8.290 nan 0.000 0.550 157 A N -1.011 121.808 122.820 -0.001 0.000 2.023 157 A HA -0.166 4.154 4.320 -0.000 0.000 0.223 157 A C 1.877 179.454 177.584 -0.011 0.000 1.180 157 A CA 2.923 54.956 52.037 -0.008 0.000 0.659 157 A CB -0.419 18.572 19.000 -0.014 0.000 0.817 157 A HN 0.809 nan 8.150 nan 0.000 0.466 158 D N -1.575 118.819 120.400 -0.010 0.000 2.339 158 D HA 0.298 4.938 4.640 -0.000 0.000 0.217 158 D C 0.909 177.209 176.300 0.000 0.000 1.050 158 D CA 0.968 54.961 54.000 -0.013 0.000 0.856 158 D CB 0.194 40.983 40.800 -0.017 0.000 0.922 158 D HN 0.391 nan 8.370 nan 0.000 0.518 159 G N -0.321 108.484 108.800 0.008 0.000 4.855 159 G HA2 0.411 4.371 3.960 -0.000 0.000 0.275 159 G HA3 0.411 4.371 3.960 -0.000 0.000 0.275 159 G C 0.616 175.531 174.900 0.025 0.000 1.282 159 G CA -0.187 44.926 45.100 0.021 0.000 0.930 159 G HN 0.160 nan 8.290 nan 0.000 0.575 160 Q N -0.647 119.164 119.800 0.018 0.000 2.396 160 Q HA 0.631 4.971 4.340 -0.000 0.000 0.220 160 Q C 2.225 178.250 176.000 0.041 0.000 0.900 160 Q CA 1.511 57.330 55.803 0.026 0.000 0.925 160 Q CB 0.296 29.045 28.738 0.017 0.000 1.065 160 Q HN 0.807 nan 8.270 nan 0.000 0.535 161 A N -1.207 121.631 122.820 0.030 0.000 2.063 161 A HA 0.515 4.835 4.320 -0.000 0.000 0.211 161 A C 2.048 179.743 177.584 0.185 0.000 1.177 161 A CA 1.386 53.463 52.037 0.067 0.000 0.759 161 A CB 0.112 19.065 19.000 -0.078 0.000 0.857 161 A HN 1.620 nan 8.150 nan 0.000 0.468 162 G N -2.154 106.730 108.800 0.140 0.000 2.175 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 162 G C 0.049 175.139 174.900 0.316 0.000 0.982 162 G CA 0.719 45.945 45.100 0.210 0.000 0.641 162 G HN 1.902 nan 8.290 nan 0.000 0.527 163 Y N -2.277 118.089 120.300 0.109 0.000 2.741 163 Y HA 0.750 5.300 4.550 0.000 0.000 0.339 163 Y C -0.780 175.194 175.900 0.125 0.000 1.226 163 Y CA -0.801 57.370 58.100 0.118 0.000 1.072 163 Y CB 0.745 39.280 38.460 0.125 0.000 1.331 163 Y HN 0.720 nan 8.280 nan 0.000 0.453 164 S N 1.874 117.622 115.700 0.080 0.000 2.614 164 S HA 0.660 5.130 4.470 -0.000 0.000 0.288 164 S C -2.231 172.470 174.600 0.169 0.000 1.137 164 S CA -0.589 57.612 58.200 0.003 0.000 0.992 164 S CB 1.185 64.456 63.200 0.119 0.000 1.026 164 S HN 0.943 nan 8.310 nan 0.000 0.486 165 L N 7.213 128.466 121.223 0.050 0.000 2.296 165 L HA 0.894 5.234 4.340 -0.000 0.000 0.286 165 L C -0.640 176.206 176.870 -0.040 0.000 1.023 165 L CA -0.337 54.494 54.840 -0.015 0.000 0.812 165 L CB 1.447 43.312 42.059 -0.324 0.000 1.223 165 L HN 0.567 nan 8.230 nan 0.000 0.421 166 V N 1.013 120.995 119.914 0.114 0.000 3.167 166 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 166 V C -0.350 175.836 176.094 0.153 0.000 1.207 166 V CA -0.593 61.742 62.300 0.057 0.000 1.059 166 V CB 1.801 33.749 31.823 0.209 0.000 1.079 166 V HN 0.755 nan 8.190 nan 0.000 0.446 167 S N 0.042 115.722 115.700 -0.034 0.000 2.509 167 S HA 0.743 5.213 4.470 -0.000 0.000 0.297 167 S C -0.561 173.938 174.600 -0.169 0.000 1.118 167 S CA -0.367 57.842 58.200 0.014 0.000 1.074 167 S CB 1.152 64.427 63.200 0.126 0.000 1.038 167 S HN 0.999 nan 8.310 nan 0.000 0.498 168 C N 3.019 122.156 119.300 -0.272 0.000 2.614 168 C HA 0.691 5.151 4.460 -0.000 0.000 0.320 168 C C -0.371 174.477 174.990 -0.237 0.000 1.200 168 C CA -0.759 57.989 59.018 -0.451 0.000 1.700 168 C CB 0.229 27.495 27.740 -0.790 0.000 2.275 168 C HN 0.752 nan 8.230 nan 0.000 0.492 169 I N 2.293 122.761 120.570 -0.170 0.000 2.534 169 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 169 I C -0.967 175.156 176.117 0.011 0.000 1.094 169 I CA -0.315 60.960 61.300 -0.042 0.000 1.055 169 I CB 1.722 39.704 38.000 -0.029 0.000 1.225 169 I HN 0.322 nan 8.210 nan 0.000 0.435 170 V N 4.506 124.467 119.914 0.079 0.000 2.370 170 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 170 V C 0.106 176.292 176.094 0.154 0.000 1.029 170 V CA -0.375 62.003 62.300 0.129 0.000 0.870 170 V CB 1.417 33.364 31.823 0.208 0.000 0.984 170 V HN 0.763 nan 8.190 nan 0.000 0.451 171 S N 6.360 122.134 115.700 0.123 0.000 2.733 171 S HA 0.631 5.101 4.470 -0.000 0.000 0.294 171 S C -2.728 171.926 174.600 0.089 0.000 1.149 171 S CA -1.191 57.088 58.200 0.131 0.000 1.034 171 S CB 1.879 65.156 63.200 0.130 0.000 1.015 171 S HN 0.539 nan 8.310 nan 0.000 0.486 172 P HA 0.237 nan 4.420 nan 0.000 0.270 172 P C 0.419 177.785 177.300 0.111 0.000 1.223 172 P CA -0.077 63.081 63.100 0.098 0.000 0.785 172 P CB 0.286 32.022 31.700 0.061 0.000 0.923 173 G N 0.825 109.700 108.800 0.125 0.000 2.690 173 G HA2 0.119 4.079 3.960 -0.000 0.000 0.239 173 G HA3 0.119 4.079 3.960 -0.000 0.000 0.239 173 G C -0.674 174.315 174.900 0.149 0.000 1.233 173 G CA -0.380 44.812 45.100 0.153 0.000 0.847 173 G HN 0.422 nan 8.290 nan 0.000 0.588 174 F N 0.790 120.757 119.950 0.028 0.000 2.471 174 F HA 0.380 4.906 4.527 -0.001 0.000 0.353 174 F C 0.306 176.095 175.800 -0.019 0.000 1.113 174 F CA -0.005 57.988 58.000 -0.013 0.000 1.262 174 F CB 0.977 39.930 39.000 -0.078 0.000 1.146 174 F HN 0.374 nan 8.300 nan 0.000 0.578 175 D N 4.416 124.325 120.400 -0.817 0.000 2.977 175 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 175 D C -0.147 175.688 176.300 -0.775 0.000 1.267 175 D CA -0.355 53.355 54.000 -0.484 0.000 0.884 175 D CB 1.036 41.740 40.800 -0.160 0.000 1.667 175 D HN 0.565 nan 8.370 nan 0.000 0.536 176 Y N 1.991 122.090 120.300 -0.335 0.000 2.556 176 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 176 Y C 2.353 178.228 175.900 -0.043 0.000 1.149 176 Y CA 0.983 58.996 58.100 -0.144 0.000 1.329 176 Y CB 0.042 38.515 38.460 0.021 0.000 0.975 176 Y HN 0.297 nan 8.280 nan 0.000 0.561 177 R N -0.182 120.342 120.500 0.039 0.000 2.237 177 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 177 R C 0.269 176.576 176.300 0.011 0.000 1.080 177 R CA 1.231 57.354 56.100 0.038 0.000 0.995 177 R CB -0.007 30.303 30.300 0.015 0.000 0.875 177 R HN 0.321 nan 8.270 nan 0.000 0.462 178 D N -0.493 119.870 120.400 -0.062 0.000 2.463 178 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 178 D C -0.827 175.496 176.300 0.037 0.000 1.174 178 D CA 0.044 54.020 54.000 -0.040 0.000 0.829 178 D CB 0.164 40.906 40.800 -0.096 0.000 0.993 178 D HN 0.038 nan 8.370 nan 0.000 0.497 179 F N 2.032 121.933 119.950 -0.083 0.000 2.347 179 F HA 0.312 4.839 4.527 0.000 0.000 0.366 179 F C -0.285 175.545 175.800 0.050 0.000 1.107 179 F CA -0.956 57.069 58.000 0.043 0.000 1.058 179 F CB 1.122 40.202 39.000 0.133 0.000 1.236 179 F HN -0.304 nan 8.300 nan 0.000 0.456 180 E N 6.533 126.492 120.200 -0.401 0.000 2.133 180 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 180 E C -1.451 174.600 176.600 -0.915 0.000 0.930 180 E CA -0.916 55.131 56.400 -0.589 0.000 0.770 180 E CB 1.380 30.782 29.700 -0.497 0.000 1.104 180 E HN 0.731 nan 8.360 nan 0.000 0.403 181 I N 4.591 124.671 120.570 -0.816 0.000 2.392 181 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 181 I C -1.372 174.452 176.117 -0.488 0.000 0.985 181 I CA -0.252 60.728 61.300 -0.532 0.000 1.221 181 I CB 0.496 38.363 38.000 -0.220 0.000 1.366 181 I HN 0.455 nan 8.210 nan 0.000 0.467 182 F N 3.587 123.544 119.950 0.010 0.000 2.518 182 F HA 0.733 5.261 4.527 0.002 0.000 0.338 182 F C 0.495 176.341 175.800 0.077 0.000 1.065 182 F CA -0.515 57.500 58.000 0.025 0.000 1.012 182 F CB 1.653 40.657 39.000 0.006 0.000 1.297 182 F HN 0.460 nan 8.300 nan 0.000 0.489 183 T N -2.768 111.946 114.554 0.267 0.000 2.906 183 T HA 0.304 4.654 4.350 -0.000 0.000 0.295 183 T C 0.178 174.957 174.700 0.132 0.000 1.061 183 T CA -0.770 61.438 62.100 0.178 0.000 1.000 183 T CB 1.843 70.776 68.868 0.107 0.000 1.103 183 T HN 0.642 nan 8.240 nan 0.000 0.486 184 Q N 0.974 120.835 119.800 0.102 0.000 2.077 184 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 184 Q C 2.545 178.567 176.000 0.036 0.000 0.989 184 Q CA 1.942 57.781 55.803 0.060 0.000 0.853 184 Q CB -0.510 28.259 28.738 0.052 0.000 0.907 184 Q HN 0.921 nan 8.270 nan 0.000 0.418 185 A N 0.825 123.667 122.820 0.036 0.000 1.930 185 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 185 A C 2.015 179.602 177.584 0.006 0.000 1.175 185 A CA 1.570 53.617 52.037 0.016 0.000 0.627 185 A CB -0.559 18.451 19.000 0.015 0.000 0.815 185 A HN 0.443 nan 8.150 nan 0.000 0.443 186 Q N -0.345 119.470 119.800 0.024 0.000 2.016 186 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 186 Q C 1.998 177.984 176.000 -0.024 0.000 0.978 186 Q CA 1.555 57.370 55.803 0.019 0.000 0.833 186 Q CB -0.228 28.555 28.738 0.075 0.000 0.895 186 Q HN 0.630 nan 8.270 nan 0.000 0.427 187 L N 0.138 121.355 121.223 -0.010 0.000 2.093 187 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 187 L C 2.613 179.427 176.870 -0.093 0.000 1.085 187 L CA 0.551 55.347 54.840 -0.073 0.000 0.755 187 L CB -0.270 41.766 42.059 -0.037 0.000 0.904 187 L HN 0.374 nan 8.230 nan 0.000 0.435 188 M N -0.692 118.879 119.600 -0.048 0.000 2.267 188 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 188 M C 2.135 178.387 176.300 -0.079 0.000 1.063 188 M CA 1.473 56.746 55.300 -0.045 0.000 1.090 188 M CB -0.885 31.701 32.600 -0.023 0.000 1.392 188 M HN 0.202 nan 8.290 nan 0.000 0.422 189 E N -0.135 120.005 120.200 -0.101 0.000 2.150 189 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 189 E C 2.192 178.676 176.600 -0.193 0.000 0.985 189 E CA 0.998 57.329 56.400 -0.115 0.000 0.814 189 E CB -0.077 29.566 29.700 -0.094 0.000 0.752 189 E HN 0.508 nan 8.360 nan 0.000 0.466 190 L N -1.216 119.789 121.223 -0.363 0.000 2.362 190 L HA 0.029 4.369 4.340 -0.000 0.000 0.204 190 L C 0.239 176.729 176.870 -0.633 0.000 1.060 190 L CA 0.420 54.858 54.840 -0.670 0.000 0.827 190 L CB 0.265 41.596 42.059 -1.213 0.000 1.027 190 L HN 0.030 nan 8.230 nan 0.000 0.474 191 Y N -0.384 119.901 120.300 -0.025 0.000 2.562 191 Y HA 0.304 4.854 4.550 -0.001 0.000 0.363 191 Y C -1.865 174.005 175.900 -0.050 0.000 0.991 191 Y CA -3.073 55.019 58.100 -0.012 0.000 1.121 191 Y CB -0.369 38.132 38.460 0.067 0.000 1.159 191 Y HN -0.031 nan 8.280 nan 0.000 0.651 192 P HA -0.156 nan 4.420 nan 0.000 0.229 192 P C 1.152 178.415 177.300 -0.062 0.000 1.160 192 P CA 1.044 64.132 63.100 -0.021 0.000 0.777 192 P CB 0.459 32.140 31.700 -0.032 0.000 0.814 193 Q N -0.270 119.448 119.800 -0.137 0.000 2.364 193 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 193 Q C 0.431 176.224 176.000 -0.346 0.000 0.977 193 Q CA 1.384 57.034 55.803 -0.254 0.000 0.885 193 Q CB -1.126 27.411 28.738 -0.334 0.000 0.941 193 Q HN 0.458 nan 8.270 nan 0.000 0.464 194 H N 0.574 119.632 119.070 -0.019 0.000 2.472 194 H HA 0.242 4.798 4.556 0.000 0.000 0.287 194 H C 0.940 176.206 175.328 -0.103 0.000 1.112 194 H CA 0.037 56.024 56.048 -0.101 0.000 1.021 194 H CB 0.398 30.085 29.762 -0.124 0.000 1.635 194 H HN 0.498 nan 8.280 nan 0.000 0.559 195 E N 1.597 121.798 120.200 0.003 0.000 2.070 195 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 195 E C 2.170 178.755 176.600 -0.026 0.000 1.004 195 E CA 1.375 57.769 56.400 -0.009 0.000 0.805 195 E CB 0.280 29.971 29.700 -0.016 0.000 0.744 195 E HN 0.435 nan 8.360 nan 0.000 0.451 196 A N 0.789 123.585 122.820 -0.039 0.000 1.859 196 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 196 A C 2.521 180.057 177.584 -0.080 0.000 1.198 196 A CA 2.310 54.317 52.037 -0.049 0.000 0.629 196 A CB -1.268 17.704 19.000 -0.046 0.000 0.830 196 A HN 0.413 nan 8.150 nan 0.000 0.446 197 V N -1.184 118.637 119.914 -0.154 0.000 2.548 197 V HA -0.148 3.971 4.120 -0.000 0.000 0.249 197 V C 2.167 178.177 176.094 -0.141 0.000 1.055 197 V CA 1.948 64.132 62.300 -0.195 0.000 1.065 197 V CB -0.642 30.942 31.823 -0.398 0.000 0.681 197 V HN 0.491 nan 8.190 nan 0.000 0.462 198 I N 0.204 120.716 120.570 -0.096 0.000 2.179 198 I HA -0.216 3.953 4.170 -0.000 0.000 0.242 198 I C 2.818 178.917 176.117 -0.030 0.000 1.088 198 I CA 2.205 63.473 61.300 -0.053 0.000 1.357 198 I CB -0.378 37.612 38.000 -0.016 0.000 1.051 198 I HN 0.264 nan 8.210 nan 0.000 0.409 199 K N 0.024 120.410 120.400 -0.024 0.000 2.217 199 K HA -0.205 4.115 4.320 -0.000 0.000 0.202 199 K C 2.103 178.696 176.600 -0.011 0.000 1.051 199 K CA 0.919 57.203 56.287 -0.005 0.000 0.952 199 K CB -0.066 32.433 32.500 -0.002 0.000 0.736 199 K HN 0.366 nan 8.250 nan 0.000 0.453 200 Q N -0.093 119.680 119.800 -0.045 0.000 2.049 200 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 200 Q C 1.595 177.533 176.000 -0.104 0.000 0.971 200 Q CA 1.099 56.860 55.803 -0.069 0.000 0.833 200 Q CB 0.337 29.016 28.738 -0.098 0.000 0.896 200 Q HN 0.137 nan 8.270 nan 0.000 0.434 201 M N -0.628 118.892 119.600 -0.133 0.000 2.421 201 M HA 0.346 4.826 4.480 -0.000 0.000 0.258 201 M C 0.228 176.505 176.300 -0.038 0.000 1.122 201 M CA 0.099 55.294 55.300 -0.174 0.000 1.078 201 M CB 0.436 32.871 32.600 -0.276 0.000 1.380 201 M HN 0.101 nan 8.290 nan 0.000 0.499 202 A N 0.209 123.041 122.820 0.021 0.000 2.327 202 A HA 0.490 4.810 4.320 -0.000 0.000 0.283 202 A C -0.925 176.743 177.584 0.139 0.000 1.127 202 A CA -0.406 51.681 52.037 0.084 0.000 0.810 202 A CB 0.091 19.137 19.000 0.078 0.000 1.066 202 A HN 0.261 nan 8.150 nan 0.000 0.492 203 Y N 0.521 120.873 120.300 0.088 0.000 2.702 203 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 203 Y C 1.356 177.253 175.900 -0.004 0.000 1.235 203 Y CA 1.428 59.487 58.100 -0.069 0.000 1.492 203 Y CB 0.214 38.570 38.460 -0.174 0.000 1.308 203 Y HN 0.910 nan 8.280 nan 0.000 0.589 204 E N 0.000 120.310 120.200 0.183 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 204 E CA 0.000 56.461 56.400 0.101 0.000 0.976 204 E CB 0.000 29.750 29.700 0.083 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440