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 3dv2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 0.931 121.365 120.500 -0.110 0.000 2.125 2 R HA 0.335 4.673 4.340 -0.002 0.000 0.195 2 R C -0.076 176.108 176.300 -0.192 0.000 1.138 2 R CA 0.130 56.151 56.100 -0.131 0.000 1.123 2 R CB 0.445 30.697 30.300 -0.080 0.000 1.049 2 R HN 0.391 nan 8.270 nan 0.000 0.503 3 K N 2.107 122.401 120.400 -0.176 0.000 2.292 3 K HA 0.255 4.574 4.320 -0.002 0.000 0.290 3 K C -0.655 175.765 176.600 -0.300 0.000 1.083 3 K CA 0.118 56.275 56.287 -0.216 0.000 0.918 3 K CB 0.794 33.137 32.500 -0.263 0.000 1.089 3 K HN -0.018 nan 8.250 nan 0.000 0.473 4 I N 2.223 122.572 120.570 -0.367 0.000 2.498 4 I HA 0.280 4.448 4.170 -0.002 0.000 0.290 4 I C 0.686 176.615 176.117 -0.314 0.000 1.032 4 I CA -0.704 60.298 61.300 -0.498 0.000 1.073 4 I CB 1.468 38.875 38.000 -0.989 0.000 1.251 4 I HN 0.585 nan 8.210 nan 0.000 0.426 5 G N 6.160 114.803 108.800 -0.261 0.000 2.451 5 G HA2 0.779 4.738 3.960 -0.002 0.000 0.303 5 G HA3 0.779 4.738 3.960 -0.002 0.000 0.303 5 G C -0.686 174.097 174.900 -0.195 0.000 1.166 5 G CA -0.416 44.595 45.100 -0.147 0.000 0.884 5 G HN 0.468 nan 8.290 nan 0.000 0.514 6 I N 0.550 120.998 120.570 -0.202 0.000 2.569 6 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 6 I C -0.895 174.927 176.117 -0.491 0.000 1.088 6 I CA -0.541 60.587 61.300 -0.286 0.000 1.047 6 I CB 2.433 40.282 38.000 -0.252 0.000 1.237 6 I HN 0.206 nan 8.210 nan 0.000 0.421 7 I N 5.060 125.391 120.570 -0.397 0.000 2.411 7 I HA 0.426 4.595 4.170 -0.002 0.000 0.284 7 I C 0.518 176.587 176.117 -0.080 0.000 1.012 7 I CA -0.407 60.713 61.300 -0.301 0.000 1.119 7 I CB 1.867 39.707 38.000 -0.267 0.000 1.261 7 I HN 0.597 nan 8.210 nan 0.000 0.448 8 G N 3.500 112.213 108.800 -0.145 0.000 2.477 8 G HA2 0.811 4.769 3.960 -0.002 0.000 0.304 8 G HA3 0.811 4.769 3.960 -0.002 0.000 0.304 8 G C -0.214 174.575 174.900 -0.186 0.000 1.175 8 G CA -0.333 44.770 45.100 0.005 0.000 0.907 8 G HN 0.923 nan 8.290 nan 0.000 0.509 9 G N -1.480 107.140 108.800 -0.299 0.000 2.336 9 G HA2 0.457 4.416 3.960 -0.002 0.000 0.300 9 G HA3 0.457 4.416 3.960 -0.002 0.000 0.300 9 G C 0.558 175.168 174.900 -0.484 0.000 1.375 9 G CA 0.804 45.571 45.100 -0.555 0.000 0.885 9 G HN 1.231 nan 8.290 nan 0.000 0.599 10 T N -2.571 111.772 114.554 -0.351 0.000 2.978 10 T HA 0.201 4.550 4.350 -0.002 0.000 0.262 10 T C 1.362 176.054 174.700 -0.015 0.000 1.063 10 T CA 1.439 63.465 62.100 -0.122 0.000 1.140 10 T CB -0.321 68.518 68.868 -0.049 0.000 0.886 10 T HN 1.442 nan 8.240 nan 0.000 0.470 11 F N 1.720 121.646 119.950 -0.040 0.000 3.027 11 F HA -0.137 4.389 4.527 -0.002 0.000 0.276 11 F C 0.072 175.874 175.800 0.003 0.000 0.967 11 F CA 0.379 58.328 58.000 -0.084 0.000 0.929 11 F CB -1.839 37.047 39.000 -0.190 0.000 0.873 11 F HN 0.315 nan 8.300 nan 0.000 0.787 12 D N 1.050 121.550 120.400 0.167 0.000 2.502 12 D HA 0.302 4.940 4.640 -0.002 0.000 0.301 12 D C -2.537 173.868 176.300 0.175 0.000 1.202 12 D CA -1.812 52.311 54.000 0.205 0.000 0.878 12 D CB 1.105 42.002 40.800 0.161 0.000 1.062 12 D HN 0.047 nan 8.370 nan 0.000 0.499 13 P HA 0.525 nan 4.420 nan 0.000 0.288 13 P C -2.958 174.489 177.300 0.246 0.000 1.297 13 P CA -1.895 61.350 63.100 0.241 0.000 0.864 13 P CB 1.727 33.590 31.700 0.271 0.000 1.237 14 P HA 0.210 nan 4.420 nan 0.000 0.274 14 P C -0.816 176.560 177.300 0.128 0.000 1.237 14 P CA 0.527 63.777 63.100 0.250 0.000 0.793 14 P CB 0.274 31.995 31.700 0.036 0.000 0.977 15 H N -2.191 117.043 119.070 0.274 0.000 2.960 15 H HA 0.333 4.888 4.556 -0.002 0.000 0.323 15 H C 0.249 175.573 175.328 -0.005 0.000 1.326 15 H CA -0.717 55.310 56.048 -0.034 0.000 1.124 15 H CB -0.617 29.073 29.762 -0.121 0.000 1.853 15 H HN 0.056 nan 8.280 nan 0.000 0.536 16 Y N 0.658 121.174 120.300 0.360 0.000 2.315 16 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 16 Y C 2.608 178.772 175.900 0.440 0.000 1.154 16 Y CA 2.059 60.401 58.100 0.405 0.000 1.229 16 Y CB -0.808 37.977 38.460 0.541 0.000 0.980 16 Y HN 0.928 nan 8.280 nan 0.000 0.540 17 G N -1.180 107.928 108.800 0.513 0.000 2.440 17 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 17 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 17 G C 1.293 176.388 174.900 0.325 0.000 1.154 17 G CA 1.251 46.538 45.100 0.311 0.000 0.767 17 G HN 0.497 nan 8.290 nan 0.000 0.552 18 H N 0.135 119.404 119.070 0.332 0.000 2.293 18 H HA 0.029 4.584 4.556 -0.002 0.000 0.300 18 H C 2.684 178.234 175.328 0.369 0.000 1.082 18 H CA 1.184 57.407 56.048 0.293 0.000 1.308 18 H CB -0.112 29.810 29.762 0.266 0.000 1.375 18 H HN 0.218 nan 8.280 nan 0.000 0.495 19 L N -0.050 121.471 121.223 0.497 0.000 2.017 19 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 19 L C 2.473 179.628 176.870 0.476 0.000 1.073 19 L CA 0.712 55.856 54.840 0.506 0.000 0.745 19 L CB -0.437 41.949 42.059 0.545 0.000 0.894 19 L HN 0.239 nan 8.230 nan 0.000 0.432 20 L N 0.352 121.837 121.223 0.437 0.000 1.989 20 L HA -0.209 4.129 4.340 -0.002 0.000 0.211 20 L C 2.402 179.455 176.870 0.305 0.000 1.071 20 L CA 1.764 56.812 54.840 0.347 0.000 0.749 20 L CB -0.394 41.873 42.059 0.348 0.000 0.890 20 L HN 0.059 nan 8.230 nan 0.000 0.431 21 I N -0.355 120.389 120.570 0.290 0.000 2.163 21 I HA -0.338 3.830 4.170 -0.002 0.000 0.243 21 I C 2.598 178.831 176.117 0.193 0.000 1.085 21 I CA 1.323 62.757 61.300 0.223 0.000 1.347 21 I CB -0.681 37.442 38.000 0.205 0.000 1.044 21 I HN 0.411 nan 8.210 nan 0.000 0.408 22 A N 0.597 123.513 122.820 0.159 0.000 1.902 22 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 22 A C 2.197 180.002 177.584 0.369 0.000 1.181 22 A CA 2.113 54.169 52.037 0.032 0.000 0.623 22 A CB -0.930 17.783 19.000 -0.478 0.000 0.818 22 A HN 0.549 nan 8.150 nan 0.000 0.443 23 N N -0.672 118.347 118.700 0.532 0.000 2.106 23 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 23 N C 1.578 177.388 175.510 0.500 0.000 1.029 23 N CA 1.419 54.827 53.050 0.596 0.000 0.848 23 N CB -0.148 38.618 38.487 0.464 0.000 1.007 23 N HN 0.429 nan 8.380 nan 0.000 0.423 24 E N 0.681 121.079 120.200 0.330 0.000 2.051 24 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 24 E C 2.201 178.944 176.600 0.239 0.000 0.991 24 E CA 0.802 57.348 56.400 0.244 0.000 0.799 24 E CB -0.413 29.393 29.700 0.177 0.000 0.748 24 E HN 0.245 nan 8.360 nan 0.000 0.449 25 V N 1.061 121.104 119.914 0.214 0.000 2.515 25 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 25 V C 2.210 178.392 176.094 0.147 0.000 1.058 25 V CA 1.669 64.056 62.300 0.145 0.000 1.064 25 V CB -0.739 31.144 31.823 0.101 0.000 0.675 25 V HN 0.229 nan 8.190 nan 0.000 0.461 26 Y N 1.327 121.704 120.300 0.127 0.000 2.097 26 Y HA -0.322 4.227 4.550 -0.002 0.000 0.282 26 Y C 2.616 178.509 175.900 -0.011 0.000 1.152 26 Y CA 2.442 60.588 58.100 0.076 0.000 1.136 26 Y CB -0.450 38.143 38.460 0.222 0.000 0.975 26 Y HN 0.366 nan 8.280 nan 0.000 0.498 27 H N -0.553 118.577 119.070 0.100 0.000 2.395 27 H HA 0.040 4.594 4.556 -0.002 0.000 0.299 27 H C 2.282 177.562 175.328 -0.079 0.000 1.070 27 H CA 1.257 57.282 56.048 -0.038 0.000 1.356 27 H CB -0.530 29.297 29.762 0.109 0.000 1.401 27 H HN 0.472 nan 8.280 nan 0.000 0.524 28 A N 0.685 123.567 122.820 0.102 0.000 1.865 28 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 28 A C 1.819 179.381 177.584 -0.038 0.000 1.191 28 A CA 1.498 53.558 52.037 0.039 0.000 0.623 28 A CB -0.624 18.412 19.000 0.060 0.000 0.826 28 A HN 0.366 nan 8.150 nan 0.000 0.444 29 L N -0.699 120.470 121.223 -0.089 0.000 2.653 29 L HA 0.135 4.473 4.340 -0.002 0.000 0.231 29 L C -0.358 176.363 176.870 -0.250 0.000 1.153 29 L CA -0.343 54.405 54.840 -0.153 0.000 0.933 29 L CB -0.570 41.377 42.059 -0.187 0.000 1.175 29 L HN 0.321 nan 8.230 nan 0.000 0.473 30 N N 1.960 120.477 118.700 -0.305 0.000 2.650 30 N HA -0.172 4.567 4.740 -0.002 0.000 0.272 30 N C -0.279 174.946 175.510 -0.475 0.000 1.058 30 N CA 0.836 53.623 53.050 -0.438 0.000 0.765 30 N CB -0.957 37.358 38.487 -0.286 0.000 0.902 30 N HN 0.356 nan 8.380 nan 0.000 0.551 31 L N 0.208 121.076 121.223 -0.591 0.000 2.466 31 L HA 0.125 4.464 4.340 -0.002 0.000 0.257 31 L C 1.905 178.585 176.870 -0.317 0.000 1.189 31 L CA -0.387 54.214 54.840 -0.398 0.000 0.813 31 L CB 0.465 42.398 42.059 -0.210 0.000 1.118 31 L HN 0.091 nan 8.230 nan 0.000 0.471 32 E N 0.174 120.289 120.200 -0.142 0.000 2.122 32 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 32 E C -0.538 176.169 176.600 0.179 0.000 0.977 32 E CA 0.758 57.143 56.400 -0.025 0.000 0.820 32 E CB 0.469 30.134 29.700 -0.059 0.000 0.770 32 E HN 0.660 nan 8.360 nan 0.000 0.462 33 E N -2.811 117.495 120.200 0.177 0.000 2.417 33 E HA 0.410 4.758 4.350 -0.002 0.000 0.280 33 E C -1.380 175.332 176.600 0.185 0.000 1.112 33 E CA -0.801 55.791 56.400 0.320 0.000 0.863 33 E CB 1.261 31.161 29.700 0.333 0.000 1.346 33 E HN -0.193 nan 8.360 nan 0.000 0.443 34 V N 1.000 121.096 119.914 0.303 0.000 2.540 34 V HA 0.429 4.548 4.120 -0.002 0.000 0.302 34 V C -1.196 174.992 176.094 0.158 0.000 1.035 34 V CA -0.595 61.733 62.300 0.046 0.000 0.873 34 V CB 1.182 32.930 31.823 -0.125 0.000 0.992 34 V HN 0.546 nan 8.190 nan 0.000 0.428 35 W N 3.733 124.925 121.300 -0.181 0.000 2.478 35 W HA 0.635 5.294 4.660 -0.002 0.000 0.318 35 W C -0.586 175.752 176.519 -0.302 0.000 1.062 35 W CA -1.784 55.486 57.345 -0.125 0.000 1.210 35 W CB 0.962 30.403 29.460 -0.032 0.000 1.325 35 W HN 0.343 nan 8.180 nan 0.000 0.496 36 F N 3.623 123.580 119.950 0.012 0.000 2.411 36 F HA 0.333 4.859 4.527 -0.002 0.000 0.350 36 F C 0.228 175.997 175.800 -0.051 0.000 1.114 36 F CA -0.832 57.085 58.000 -0.138 0.000 1.135 36 F CB 0.830 39.479 39.000 -0.586 0.000 1.120 36 F HN -0.074 nan 8.300 nan 0.000 0.495 37 L N 7.165 128.537 121.223 0.248 0.000 2.335 37 L HA 0.536 4.874 4.340 -0.002 0.000 0.268 37 L C -2.567 174.491 176.870 0.313 0.000 1.037 37 L CA -2.174 52.792 54.840 0.210 0.000 0.895 37 L CB 0.456 42.606 42.059 0.153 0.000 1.266 37 L HN 0.243 nan 8.230 nan 0.000 0.439 38 P HA 0.090 nan 4.420 nan 0.000 0.267 38 P C -0.892 176.489 177.300 0.135 0.000 1.205 38 P CA 0.204 63.480 63.100 0.293 0.000 0.765 38 P CB 0.365 32.156 31.700 0.152 0.000 0.828 39 N N 1.631 120.380 118.700 0.082 0.000 2.467 39 N HA 0.166 4.905 4.740 -0.002 0.000 0.262 39 N C 0.157 175.667 175.510 -0.000 0.000 1.234 39 N CA -0.589 52.467 53.050 0.011 0.000 0.952 39 N CB 0.353 38.816 38.487 -0.040 0.000 1.158 39 N HN 0.425 nan 8.380 nan 0.000 0.463 40 Q N 1.277 121.062 119.800 -0.024 0.000 2.306 40 Q HA 0.315 4.653 4.340 -0.002 0.000 0.241 40 Q C -0.896 175.076 176.000 -0.046 0.000 0.948 40 Q CA -0.240 55.547 55.803 -0.028 0.000 0.886 40 Q CB 0.716 29.437 28.738 -0.029 0.000 1.227 40 Q HN 0.425 nan 8.270 nan 0.000 0.457 41 I N 5.416 125.960 120.570 -0.044 0.000 2.533 41 I HA 0.132 4.301 4.170 -0.002 0.000 0.284 41 I C -1.878 174.187 176.117 -0.087 0.000 1.109 41 I CA -1.813 59.448 61.300 -0.064 0.000 1.412 41 I CB 0.692 38.659 38.000 -0.055 0.000 1.396 41 I HN 0.549 nan 8.210 nan 0.000 0.543 42 P HA 0.016 nan 4.420 nan 0.000 0.261 42 P C -2.015 175.197 177.300 -0.147 0.000 1.183 42 P CA -0.760 62.253 63.100 -0.144 0.000 0.761 42 P CB 0.148 31.683 31.700 -0.276 0.000 0.785 43 P HA -0.227 nan 4.420 nan 0.000 0.217 43 P C 1.189 178.497 177.300 0.013 0.000 1.151 43 P CA 1.540 64.642 63.100 0.004 0.000 0.849 43 P CB -0.499 31.229 31.700 0.046 0.000 0.787 44 H N -1.295 117.761 119.070 -0.022 0.000 2.563 44 H HA 0.157 4.712 4.556 -0.002 0.000 0.272 44 H C 0.890 176.209 175.328 -0.015 0.000 1.005 44 H CA 0.754 56.792 56.048 -0.017 0.000 1.171 44 H CB -0.348 29.403 29.762 -0.018 0.000 1.351 44 H HN 0.185 nan 8.280 nan 0.000 0.602 45 K N 0.445 120.629 120.400 -0.361 0.000 2.373 45 K HA 0.082 4.400 4.320 -0.002 0.000 0.200 45 K C 0.103 176.626 176.600 -0.127 0.000 1.054 45 K CA -0.245 55.877 56.287 -0.274 0.000 1.065 45 K CB 0.821 33.109 32.500 -0.353 0.000 0.886 45 K HN 0.156 nan 8.250 nan 0.000 0.546 46 Q N 0.645 120.389 119.800 -0.093 0.000 2.262 46 Q HA 0.089 4.428 4.340 -0.002 0.000 0.272 46 Q C 0.974 176.955 176.000 -0.032 0.000 1.076 46 Q CA 0.950 56.722 55.803 -0.051 0.000 0.905 46 Q CB 0.954 29.672 28.738 -0.033 0.000 1.182 46 Q HN 0.548 nan 8.270 nan 0.000 0.390 47 G N 3.009 111.793 108.800 -0.027 0.000 2.278 47 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.210 47 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.210 47 G C 0.448 175.339 174.900 -0.015 0.000 1.000 47 G CA -0.215 44.875 45.100 -0.017 0.000 0.635 47 G HN 0.487 nan 8.290 nan 0.000 0.495 48 R N 0.120 120.607 120.500 -0.021 0.000 2.828 48 R HA 0.324 4.663 4.340 -0.002 0.000 0.270 48 R C 0.373 176.667 176.300 -0.009 0.000 1.244 48 R CA -0.041 56.050 56.100 -0.014 0.000 1.143 48 R CB 0.071 30.358 30.300 -0.022 0.000 1.128 48 R HN 0.145 nan 8.270 nan 0.000 0.587 49 N N 1.956 120.656 118.700 -0.000 0.000 3.322 49 N HA 0.107 4.846 4.740 -0.002 0.000 0.290 49 N C -0.888 174.631 175.510 0.016 0.000 1.297 49 N CA -0.089 52.964 53.050 0.005 0.000 1.167 49 N CB -0.184 38.310 38.487 0.011 0.000 1.434 49 N HN 0.387 nan 8.380 nan 0.000 0.526 50 I N -1.582 118.992 120.570 0.007 0.000 2.525 50 I HA 0.469 4.638 4.170 -0.002 0.000 0.301 50 I C 0.200 176.325 176.117 0.013 0.000 0.992 50 I CA -0.742 60.572 61.300 0.023 0.000 1.162 50 I CB 1.403 39.406 38.000 0.005 0.000 1.332 50 I HN -0.143 nan 8.210 nan 0.000 0.458 51 T N 3.529 118.104 114.554 0.036 0.000 2.946 51 T HA 0.036 4.385 4.350 -0.002 0.000 0.312 51 T C 0.689 175.386 174.700 -0.006 0.000 1.066 51 T CA 0.025 62.121 62.100 -0.006 0.000 1.138 51 T CB 0.092 68.974 68.868 0.023 0.000 1.014 51 T HN 0.846 nan 8.240 nan 0.000 0.544 52 S N 2.176 117.864 115.700 -0.020 0.000 2.579 52 S HA 0.109 4.577 4.470 -0.002 0.000 0.275 52 S C 1.491 176.084 174.600 -0.012 0.000 1.345 52 S CA -0.946 57.245 58.200 -0.015 0.000 1.031 52 S CB 0.685 63.877 63.200 -0.014 0.000 0.892 52 S HN 0.419 nan 8.310 nan 0.000 0.529 53 V N 1.881 121.787 119.914 -0.014 0.000 2.343 53 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 53 V C 2.782 178.859 176.094 -0.028 0.000 1.051 53 V CA 2.296 64.587 62.300 -0.015 0.000 1.036 53 V CB -1.274 30.539 31.823 -0.016 0.000 0.654 53 V HN 0.933 nan 8.190 nan 0.000 0.451 54 E N 0.362 120.546 120.200 -0.027 0.000 2.110 54 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 54 E C 2.468 179.036 176.600 -0.053 0.000 0.988 54 E CA 1.598 57.978 56.400 -0.035 0.000 0.804 54 E CB -0.368 29.322 29.700 -0.016 0.000 0.745 54 E HN 0.530 nan 8.360 nan 0.000 0.458 55 S N -0.178 115.505 115.700 -0.030 0.000 2.355 55 S HA -0.113 4.355 4.470 -0.002 0.000 0.222 55 S C 1.824 176.314 174.600 -0.184 0.000 1.031 55 S CA 1.131 59.297 58.200 -0.057 0.000 0.993 55 S CB -0.153 63.080 63.200 0.055 0.000 0.859 55 S HN 0.248 nan 8.310 nan 0.000 0.453 56 R N 0.425 120.872 120.500 -0.089 0.000 2.091 56 R HA -0.069 4.270 4.340 -0.002 0.000 0.238 56 R C 2.156 178.376 176.300 -0.132 0.000 1.136 56 R CA 1.089 57.150 56.100 -0.065 0.000 0.959 56 R CB -0.521 29.789 30.300 0.017 0.000 0.856 56 R HN 0.238 nan 8.270 nan 0.000 0.437 57 L N 0.917 122.061 121.223 -0.132 0.000 2.093 57 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 57 L C 2.430 179.169 176.870 -0.218 0.000 1.085 57 L CA 1.732 56.477 54.840 -0.158 0.000 0.755 57 L CB -0.410 41.582 42.059 -0.111 0.000 0.904 57 L HN 0.080 nan 8.230 nan 0.000 0.435 58 Q N -1.098 118.543 119.800 -0.266 0.000 2.123 58 Q HA -0.138 4.200 4.340 -0.002 0.000 0.199 58 Q C 2.132 177.873 176.000 -0.431 0.000 0.966 58 Q CA 1.729 57.337 55.803 -0.325 0.000 0.845 58 Q CB -0.161 28.367 28.738 -0.349 0.000 0.907 58 Q HN 0.478 nan 8.270 nan 0.000 0.439 59 M N -0.712 118.566 119.600 -0.537 0.000 2.117 59 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 59 M C 1.821 177.940 176.300 -0.302 0.000 1.065 59 M CA 0.999 56.041 55.300 -0.430 0.000 1.114 59 M CB -0.314 32.082 32.600 -0.340 0.000 1.361 59 M HN 0.292 nan 8.290 nan 0.000 0.408 60 L N 0.902 121.937 121.223 -0.314 0.000 2.083 60 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 60 L C 2.256 178.902 176.870 -0.373 0.000 1.083 60 L CA 2.034 56.624 54.840 -0.417 0.000 0.752 60 L CB -0.756 40.992 42.059 -0.518 0.000 0.899 60 L HN 0.249 nan 8.230 nan 0.000 0.433 61 E N -0.242 119.786 120.200 -0.287 0.000 2.051 61 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 61 E C 2.129 178.619 176.600 -0.184 0.000 0.991 61 E CA 1.915 58.185 56.400 -0.217 0.000 0.799 61 E CB -0.569 29.025 29.700 -0.175 0.000 0.748 61 E HN 0.554 nan 8.360 nan 0.000 0.449 62 L N -0.030 121.082 121.223 -0.184 0.000 2.083 62 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 62 L C 2.541 179.336 176.870 -0.124 0.000 1.083 62 L CA 1.162 55.924 54.840 -0.130 0.000 0.752 62 L CB -0.580 41.407 42.059 -0.120 0.000 0.899 62 L HN 0.260 nan 8.230 nan 0.000 0.433 63 A N -0.328 122.386 122.820 -0.177 0.000 1.969 63 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 63 A C 2.211 179.708 177.584 -0.145 0.000 1.169 63 A CA 2.029 53.964 52.037 -0.171 0.000 0.635 63 A CB -0.619 18.235 19.000 -0.244 0.000 0.810 63 A HN 0.514 nan 8.150 nan 0.000 0.445 64 T N -2.131 112.309 114.554 -0.190 0.000 3.054 64 T HA 0.119 4.468 4.350 -0.002 0.000 0.255 64 T C 1.242 175.906 174.700 -0.059 0.000 1.035 64 T CA 0.565 62.603 62.100 -0.104 0.000 0.941 64 T CB -0.111 68.632 68.868 -0.208 0.000 1.026 64 T HN 0.722 nan 8.240 nan 0.000 0.533 65 E N 1.890 122.043 120.200 -0.077 0.000 2.268 65 E HA 0.049 4.397 4.350 -0.002 0.000 0.195 65 E C 1.892 178.456 176.600 -0.060 0.000 0.995 65 E CA 0.901 57.263 56.400 -0.063 0.000 0.836 65 E CB -0.356 29.308 29.700 -0.060 0.000 0.763 65 E HN 0.582 nan 8.360 nan 0.000 0.491 66 A N 0.903 123.688 122.820 -0.058 0.000 2.307 66 A HA 0.042 4.360 4.320 -0.002 0.000 0.218 66 A C 0.532 178.035 177.584 -0.134 0.000 1.228 66 A CA -0.118 51.879 52.037 -0.066 0.000 0.857 66 A CB 0.211 19.191 19.000 -0.033 0.000 0.897 66 A HN 0.037 nan 8.150 nan 0.000 0.495 67 E N 0.100 120.187 120.200 -0.187 0.000 2.145 67 E HA 0.218 4.567 4.350 -0.002 0.000 0.262 67 E C 0.442 176.807 176.600 -0.392 0.000 0.883 67 E CA -0.212 55.933 56.400 -0.424 0.000 0.748 67 E CB 1.461 30.786 29.700 -0.626 0.000 1.140 67 E HN 0.460 nan 8.360 nan 0.000 0.417 68 E N 3.022 122.989 120.200 -0.389 0.000 2.038 68 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 68 E C 1.247 177.779 176.600 -0.115 0.000 1.000 68 E CA 1.647 57.943 56.400 -0.174 0.000 0.803 68 E CB 0.039 29.721 29.700 -0.031 0.000 0.750 68 E HN 0.558 nan 8.360 nan 0.000 0.448 69 H N -1.050 117.905 119.070 -0.191 0.000 2.556 69 H HA 0.104 4.658 4.556 -0.002 0.000 0.273 69 H C -0.133 175.340 175.328 0.243 0.000 1.030 69 H CA 0.150 56.158 56.048 -0.067 0.000 1.156 69 H CB -0.909 28.688 29.762 -0.274 0.000 1.326 69 H HN 0.149 nan 8.280 nan 0.000 0.609 70 F N 0.880 120.841 119.950 0.018 0.000 2.458 70 F HA 0.476 5.002 4.527 -0.002 0.000 0.330 70 F C 0.262 176.157 175.800 0.159 0.000 1.082 70 F CA -0.997 57.115 58.000 0.187 0.000 0.995 70 F CB 2.007 41.136 39.000 0.214 0.000 1.170 70 F HN -0.022 nan 8.300 nan 0.000 0.478 71 S N 2.030 117.989 115.700 0.431 0.000 2.625 71 S HA 0.579 5.048 4.470 -0.002 0.000 0.271 71 S C -1.098 173.549 174.600 0.078 0.000 1.161 71 S CA -0.739 57.545 58.200 0.139 0.000 0.820 71 S CB 2.318 65.502 63.200 -0.026 0.000 1.137 71 S HN 0.390 nan 8.310 nan 0.000 0.470 72 I N 1.269 121.773 120.570 -0.110 0.000 2.378 72 I HA 0.432 4.600 4.170 -0.002 0.000 0.291 72 I C -0.441 175.534 176.117 -0.236 0.000 0.992 72 I CA -0.529 60.692 61.300 -0.132 0.000 1.154 72 I CB 1.372 39.272 38.000 -0.166 0.000 1.315 72 I HN 0.544 nan 8.210 nan 0.000 0.448 73 C N 7.418 126.617 119.300 -0.169 0.000 2.264 73 C HA 0.450 4.908 4.460 -0.002 0.000 0.324 73 C C 1.146 176.092 174.990 -0.074 0.000 1.267 73 C CA -0.490 58.411 59.018 -0.195 0.000 1.618 73 C CB -0.332 27.377 27.740 -0.053 0.000 2.278 73 C HN 0.861 nan 8.230 nan 0.000 0.499 74 L N 4.139 125.314 121.223 -0.080 0.000 2.629 74 L HA 0.130 4.469 4.340 -0.002 0.000 0.230 74 L C 2.171 179.036 176.870 -0.008 0.000 1.151 74 L CA 0.106 54.923 54.840 -0.039 0.000 0.924 74 L CB -0.476 41.553 42.059 -0.050 0.000 1.137 74 L HN 0.778 nan 8.230 nan 0.000 0.457 75 E N 1.652 121.858 120.200 0.011 0.000 2.108 75 E HA -0.294 4.055 4.350 -0.002 0.000 0.203 75 E C 1.820 178.433 176.600 0.021 0.000 1.022 75 E CA 1.908 58.325 56.400 0.028 0.000 0.823 75 E CB 0.079 29.810 29.700 0.052 0.000 0.744 75 E HN 0.466 nan 8.360 nan 0.000 0.456 76 E N -1.169 119.046 120.200 0.024 0.000 2.274 76 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 76 E C 1.055 177.660 176.600 0.008 0.000 0.996 76 E CA 0.337 56.748 56.400 0.018 0.000 0.840 76 E CB 0.066 29.779 29.700 0.022 0.000 0.772 76 E HN 0.179 nan 8.360 nan 0.000 0.491 77 L N 0.146 121.373 121.223 0.005 0.000 2.627 77 L HA 0.060 4.398 4.340 -0.002 0.000 0.232 77 L C 1.442 178.309 176.870 -0.005 0.000 1.150 77 L CA 0.893 55.731 54.840 -0.003 0.000 0.917 77 L CB 0.285 42.340 42.059 -0.007 0.000 1.104 77 L HN -0.093 nan 8.230 nan 0.000 0.445 78 S N -1.138 114.561 115.700 -0.001 0.000 2.503 78 S HA 0.225 4.693 4.470 -0.002 0.000 0.217 78 S C 0.776 175.376 174.600 0.001 0.000 0.999 78 S CA 0.001 58.200 58.200 -0.002 0.000 0.914 78 S CB 0.217 63.418 63.200 0.001 0.000 0.782 78 S HN 0.326 nan 8.310 nan 0.000 0.520 79 R N 1.753 122.255 120.500 0.003 0.000 2.387 79 R HA 0.276 4.614 4.340 -0.002 0.000 0.314 79 R C 0.940 177.243 176.300 0.004 0.000 0.958 79 R CA -0.414 55.690 56.100 0.006 0.000 0.846 79 R CB 1.093 31.401 30.300 0.013 0.000 1.147 79 R HN 0.211 nan 8.270 nan 0.000 0.447 80 K N 1.420 121.822 120.400 0.002 0.000 2.097 80 K HA -0.016 4.302 4.320 -0.002 0.000 0.205 80 K C 1.003 177.606 176.600 0.004 0.000 1.050 80 K CA 0.989 57.276 56.287 0.000 0.000 0.938 80 K CB -0.055 32.444 32.500 -0.001 0.000 0.718 80 K HN 0.547 nan 8.250 nan 0.000 0.442 81 G N 2.650 111.457 108.800 0.012 0.000 2.631 81 G HA2 0.171 4.130 3.960 -0.002 0.000 0.271 81 G HA3 0.171 4.130 3.960 -0.002 0.000 0.271 81 G C -2.220 172.698 174.900 0.030 0.000 1.302 81 G CA -1.131 43.983 45.100 0.022 0.000 1.002 81 G HN 0.172 nan 8.290 nan 0.000 0.519 82 P HA 0.102 nan 4.420 nan 0.000 0.267 82 P C -0.445 176.893 177.300 0.063 0.000 1.200 82 P CA 0.144 63.270 63.100 0.043 0.000 0.772 82 P CB 1.167 32.940 31.700 0.121 0.000 0.855 83 S N 1.910 117.558 115.700 -0.087 0.000 2.475 83 S HA 0.559 5.027 4.470 -0.002 0.000 0.298 83 S C -1.391 173.048 174.600 -0.269 0.000 1.119 83 S CA -0.457 57.706 58.200 -0.062 0.000 1.085 83 S CB -0.021 63.136 63.200 -0.072 0.000 1.028 83 S HN 0.239 nan 8.310 nan 0.000 0.489 84 Y N 2.130 122.357 120.300 -0.122 0.000 2.391 84 Y HA 0.313 4.861 4.550 -0.002 0.000 0.341 84 Y C 1.672 177.533 175.900 -0.064 0.000 0.965 84 Y CA -0.838 57.182 58.100 -0.134 0.000 1.067 84 Y CB 1.592 39.917 38.460 -0.225 0.000 1.199 84 Y HN 0.614 nan 8.280 nan 0.000 0.450 85 T N 1.277 115.826 114.554 -0.008 0.000 2.759 85 T HA -0.273 4.076 4.350 -0.002 0.000 0.269 85 T C 1.587 176.322 174.700 0.059 0.000 1.042 85 T CA 1.946 64.018 62.100 -0.046 0.000 1.140 85 T CB -0.395 68.312 68.868 -0.268 0.000 0.864 85 T HN 0.743 nan 8.240 nan 0.000 0.455 86 Y N 2.488 122.876 120.300 0.146 0.000 2.145 86 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 86 Y C 2.024 177.990 175.900 0.110 0.000 1.145 86 Y CA 1.511 59.700 58.100 0.148 0.000 1.148 86 Y CB -0.450 38.159 38.460 0.248 0.000 0.981 86 Y HN 0.161 nan 8.280 nan 0.000 0.507 87 D N -0.856 119.526 120.400 -0.029 0.000 2.117 87 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 87 D C 2.107 178.321 176.300 -0.143 0.000 0.982 87 D CA 1.940 55.864 54.000 -0.125 0.000 0.828 87 D CB -0.559 40.274 40.800 0.055 0.000 0.967 87 D HN 0.387 nan 8.370 nan 0.000 0.464 88 T N 1.349 115.861 114.554 -0.071 0.000 2.652 88 T HA -0.138 4.210 4.350 -0.002 0.000 0.267 88 T C 1.941 176.568 174.700 -0.122 0.000 1.039 88 T CA 1.048 63.114 62.100 -0.057 0.000 1.153 88 T CB -0.080 68.782 68.868 -0.010 0.000 0.863 88 T HN 0.033 nan 8.240 nan 0.000 0.428 89 M N 0.712 120.208 119.600 -0.174 0.000 2.159 89 M HA 0.075 4.553 4.480 -0.002 0.000 0.263 89 M C 2.261 178.413 176.300 -0.247 0.000 1.063 89 M CA 0.910 56.063 55.300 -0.245 0.000 1.110 89 M CB -1.530 30.938 32.600 -0.219 0.000 1.374 89 M HN 0.199 nan 8.290 nan 0.000 0.411 90 L N 0.847 121.868 121.223 -0.336 0.000 2.017 90 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 90 L C 2.375 179.168 176.870 -0.129 0.000 1.073 90 L CA 1.913 56.577 54.840 -0.293 0.000 0.745 90 L CB -0.848 40.928 42.059 -0.472 0.000 0.894 90 L HN 0.263 nan 8.230 nan 0.000 0.432 91 Q N -0.225 119.511 119.800 -0.107 0.000 2.050 91 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 91 Q C 2.403 178.421 176.000 0.030 0.000 0.980 91 Q CA 1.998 57.783 55.803 -0.029 0.000 0.840 91 Q CB -0.696 28.032 28.738 -0.017 0.000 0.898 91 Q HN 0.551 nan 8.270 nan 0.000 0.424 92 L N 0.393 121.622 121.223 0.011 0.000 2.083 92 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 92 L C 2.371 179.406 176.870 0.275 0.000 1.083 92 L CA 1.295 56.217 54.840 0.137 0.000 0.752 92 L CB -0.754 41.178 42.059 -0.212 0.000 0.899 92 L HN 0.217 nan 8.230 nan 0.000 0.433 93 T N -0.244 114.379 114.554 0.115 0.000 2.699 93 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 93 T C 1.899 176.713 174.700 0.189 0.000 1.036 93 T CA 1.456 63.680 62.100 0.206 0.000 1.147 93 T CB -0.092 68.823 68.868 0.078 0.000 0.862 93 T HN 0.342 nan 8.240 nan 0.000 0.446 94 K N 0.727 121.191 120.400 0.107 0.000 2.103 94 K HA 0.036 4.355 4.320 -0.002 0.000 0.204 94 K C 2.396 179.010 176.600 0.022 0.000 1.052 94 K CA 0.870 57.193 56.287 0.058 0.000 0.945 94 K CB -0.026 32.487 32.500 0.023 0.000 0.722 94 K HN 0.272 nan 8.250 nan 0.000 0.443 95 K N -0.018 120.384 120.400 0.003 0.000 2.217 95 K HA -0.078 4.241 4.320 -0.002 0.000 0.202 95 K C -0.023 176.275 176.600 -0.504 0.000 1.051 95 K CA 0.987 57.107 56.287 -0.279 0.000 0.952 95 K CB 0.173 32.451 32.500 -0.370 0.000 0.736 95 K HN 0.146 nan 8.250 nan 0.000 0.453 96 Y N 0.193 120.622 120.300 0.215 0.000 2.662 96 Y HA 0.196 4.745 4.550 -0.002 0.000 0.358 96 Y C -2.027 173.970 175.900 0.161 0.000 1.041 96 Y CA -2.355 55.867 58.100 0.204 0.000 1.184 96 Y CB 0.978 39.619 38.460 0.302 0.000 1.114 96 Y HN -0.035 nan 8.280 nan 0.000 0.650 97 P HA -0.137 nan 4.420 nan 0.000 0.226 97 P C 0.336 177.690 177.300 0.090 0.000 1.153 97 P CA 1.477 64.653 63.100 0.125 0.000 0.777 97 P CB 0.340 32.084 31.700 0.073 0.000 0.794 98 D N -1.350 119.098 120.400 0.082 0.000 2.360 98 D HA 0.048 4.686 4.640 -0.002 0.000 0.210 98 D C 0.399 176.684 176.300 -0.025 0.000 1.047 98 D CA -0.142 53.878 54.000 0.032 0.000 0.854 98 D CB -0.292 40.531 40.800 0.038 0.000 0.936 98 D HN -0.089 nan 8.370 nan 0.000 0.514 99 V N 0.989 120.863 119.914 -0.066 0.000 2.509 99 V HA 0.176 4.294 4.120 -0.002 0.000 0.284 99 V C -0.039 175.835 176.094 -0.367 0.000 1.047 99 V CA -0.738 61.371 62.300 -0.319 0.000 0.952 99 V CB 1.480 32.913 31.823 -0.651 0.000 0.988 99 V HN 0.215 nan 8.190 nan 0.000 0.469 100 Q N 3.976 123.571 119.800 -0.342 0.000 2.465 100 Q HA 0.389 4.728 4.340 -0.002 0.000 0.237 100 Q C -1.245 174.622 176.000 -0.222 0.000 1.051 100 Q CA -0.445 55.245 55.803 -0.188 0.000 0.874 100 Q CB 0.432 29.141 28.738 -0.049 0.000 1.207 100 Q HN 0.639 nan 8.270 nan 0.000 0.508 101 F N 2.327 122.228 119.950 -0.081 0.000 2.443 101 F HA 0.152 4.678 4.527 -0.002 0.000 0.353 101 F C 0.146 175.873 175.800 -0.122 0.000 1.101 101 F CA -0.045 57.901 58.000 -0.089 0.000 1.226 101 F CB 0.664 39.605 39.000 -0.098 0.000 1.140 101 F HN 0.538 nan 8.300 nan 0.000 0.557 102 H N 3.342 122.436 119.070 0.040 0.000 2.718 102 H HA 0.213 4.767 4.556 -0.002 0.000 0.295 102 H C -0.892 174.444 175.328 0.014 0.000 1.051 102 H CA -0.870 55.185 56.048 0.011 0.000 1.260 102 H CB 0.450 30.194 29.762 -0.030 0.000 1.403 102 H HN 0.442 nan 8.280 nan 0.000 0.488 103 F N 3.637 123.553 119.950 -0.056 0.000 2.472 103 F HA 0.241 4.767 4.527 -0.002 0.000 0.364 103 F C -0.094 175.765 175.800 0.098 0.000 1.090 103 F CA -0.327 57.645 58.000 -0.047 0.000 1.188 103 F CB 0.158 38.982 39.000 -0.294 0.000 1.105 103 F HN 0.420 nan 8.300 nan 0.000 0.536 104 I N 8.199 128.716 120.570 -0.087 0.000 2.315 104 I HA 0.339 4.507 4.170 -0.002 0.000 0.291 104 I C -0.187 176.031 176.117 0.169 0.000 1.006 104 I CA -0.515 60.829 61.300 0.074 0.000 1.265 104 I CB 0.772 38.761 38.000 -0.019 0.000 1.387 104 I HN 0.441 nan 8.210 nan 0.000 0.475 105 I N 2.276 123.029 120.570 0.304 0.000 2.892 105 I HA 0.833 5.001 4.170 -0.002 0.000 0.306 105 I C 0.360 176.607 176.117 0.218 0.000 1.078 105 I CA -0.910 60.586 61.300 0.327 0.000 1.032 105 I CB 1.854 40.108 38.000 0.422 0.000 1.229 105 I HN 0.503 nan 8.210 nan 0.000 0.435 106 G N 1.526 110.449 108.800 0.205 0.000 2.569 106 G HA2 0.376 4.335 3.960 -0.002 0.000 0.249 106 G HA3 0.376 4.335 3.960 -0.002 0.000 0.249 106 G C 0.863 175.844 174.900 0.135 0.000 1.216 106 G CA -0.125 45.072 45.100 0.162 0.000 0.845 106 G HN 1.061 nan 8.290 nan 0.000 0.568 107 G N 0.021 108.892 108.800 0.119 0.000 2.440 107 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 107 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 107 G C 1.283 176.240 174.900 0.096 0.000 1.154 107 G CA 1.379 46.540 45.100 0.101 0.000 0.767 107 G HN 0.582 nan 8.290 nan 0.000 0.552 108 D N 0.326 120.793 120.400 0.110 0.000 2.088 108 D HA -0.150 4.489 4.640 -0.002 0.000 0.191 108 D C 2.321 178.686 176.300 0.109 0.000 0.992 108 D CA 1.426 55.486 54.000 0.101 0.000 0.831 108 D CB -0.459 40.411 40.800 0.116 0.000 0.973 108 D HN 0.235 nan 8.370 nan 0.000 0.447 109 M N 1.160 120.869 119.600 0.182 0.000 2.331 109 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 109 M C 1.713 178.073 176.300 0.101 0.000 1.072 109 M CA 0.833 56.286 55.300 0.256 0.000 1.065 109 M CB -0.392 32.390 32.600 0.303 0.000 1.392 109 M HN -0.148 nan 8.290 nan 0.000 0.427 110 V N 0.159 120.081 119.914 0.014 0.000 2.453 110 V HA -0.301 3.817 4.120 -0.002 0.000 0.252 110 V C 2.125 178.158 176.094 -0.103 0.000 1.068 110 V CA 2.256 64.502 62.300 -0.090 0.000 1.070 110 V CB -1.036 30.755 31.823 -0.054 0.000 0.664 110 V HN 0.489 nan 8.190 nan 0.000 0.461 111 E N -0.917 119.233 120.200 -0.083 0.000 2.106 111 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 111 E C 1.973 178.507 176.600 -0.110 0.000 0.984 111 E CA 1.250 57.568 56.400 -0.136 0.000 0.806 111 E CB -0.307 29.255 29.700 -0.231 0.000 0.750 111 E HN 0.729 nan 8.360 nan 0.000 0.458 112 Y N -0.120 120.169 120.300 -0.019 0.000 2.561 112 Y HA -0.014 4.535 4.550 -0.001 0.000 0.291 112 Y C 1.747 177.591 175.900 -0.092 0.000 1.141 112 Y CA -0.031 58.086 58.100 0.029 0.000 1.303 112 Y CB -0.165 38.387 38.460 0.154 0.000 1.015 112 Y HN 0.049 nan 8.280 nan 0.000 0.547 113 L N 1.663 122.750 121.223 -0.228 0.000 2.021 113 L HA -0.212 4.127 4.340 -0.002 0.000 0.215 113 L C -0.322 176.362 176.870 -0.310 0.000 1.074 113 L CA 2.198 56.608 54.840 -0.715 0.000 0.760 113 L CB -1.641 39.977 42.059 -0.734 0.000 0.889 113 L HN 0.074 nan 8.230 nan 0.000 0.433 114 P HA -0.208 nan 4.420 nan 0.000 0.221 114 P C 0.845 178.236 177.300 0.152 0.000 1.145 114 P CA 1.503 64.708 63.100 0.176 0.000 0.795 114 P CB -0.120 31.687 31.700 0.178 0.000 0.775 115 K N -1.722 118.798 120.400 0.200 0.000 2.476 115 K HA 0.028 4.346 4.320 -0.002 0.000 0.196 115 K C 0.069 176.906 176.600 0.395 0.000 1.025 115 K CA -0.160 56.288 56.287 0.269 0.000 1.138 115 K CB -0.068 32.608 32.500 0.293 0.000 0.860 115 K HN 0.130 nan 8.250 nan 0.000 0.515 116 W N 1.092 122.437 121.300 0.075 0.000 2.315 116 W HA 0.095 4.754 4.660 -0.002 0.000 0.316 116 W C 0.348 176.944 176.519 0.128 0.000 1.211 116 W CA -1.703 55.697 57.345 0.093 0.000 1.201 116 W CB -0.245 29.245 29.460 0.050 0.000 1.184 116 W HN 0.041 nan 8.180 nan 0.000 0.544 117 Y N 4.812 125.262 120.300 0.251 0.000 2.805 117 Y HA -0.122 4.427 4.550 -0.002 0.000 0.331 117 Y C 1.185 177.167 175.900 0.136 0.000 1.241 117 Y CA 0.867 59.080 58.100 0.188 0.000 1.546 117 Y CB -0.002 38.625 38.460 0.278 0.000 1.248 117 Y HN 0.663 nan 8.280 nan 0.000 0.559 118 N N 4.091 122.448 118.700 -0.573 0.000 2.725 118 N HA -0.325 4.414 4.740 -0.002 0.000 0.249 118 N C 0.957 176.325 175.510 -0.237 0.000 1.103 118 N CA 1.026 53.700 53.050 -0.627 0.000 0.707 118 N CB -1.360 36.447 38.487 -1.133 0.000 1.043 118 N HN 0.902 nan 8.380 nan 0.000 0.553 119 I N 0.021 120.563 120.570 -0.046 0.000 2.185 119 I HA -0.331 3.838 4.170 -0.002 0.000 0.246 119 I C 1.836 177.917 176.117 -0.059 0.000 1.088 119 I CA 1.665 62.971 61.300 0.011 0.000 1.347 119 I CB 0.018 37.992 38.000 -0.044 0.000 1.041 119 I HN 0.252 nan 8.210 nan 0.000 0.415 120 E N 1.266 121.421 120.200 -0.076 0.000 2.049 120 E HA -0.282 4.067 4.350 -0.002 0.000 0.198 120 E C 2.240 178.819 176.600 -0.035 0.000 1.007 120 E CA 1.682 58.055 56.400 -0.044 0.000 0.809 120 E CB -0.562 29.116 29.700 -0.037 0.000 0.749 120 E HN 0.707 nan 8.360 nan 0.000 0.450 121 A N 1.345 124.106 122.820 -0.098 0.000 1.930 121 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 121 A C 2.239 179.911 177.584 0.148 0.000 1.175 121 A CA 1.138 53.139 52.037 -0.060 0.000 0.627 121 A CB -0.494 18.298 19.000 -0.347 0.000 0.815 121 A HN 0.224 nan 8.150 nan 0.000 0.443 122 L N -0.580 120.760 121.223 0.195 0.000 2.141 122 L HA 0.006 4.344 4.340 -0.002 0.000 0.209 122 L C 2.051 179.005 176.870 0.141 0.000 1.094 122 L CA 1.385 56.403 54.840 0.296 0.000 0.763 122 L CB -0.432 41.823 42.059 0.327 0.000 0.908 122 L HN 0.394 nan 8.230 nan 0.000 0.437 123 L N -0.766 120.527 121.223 0.116 0.000 2.265 123 L HA -0.189 4.149 4.340 -0.002 0.000 0.215 123 L C 1.610 178.517 176.870 0.061 0.000 1.117 123 L CA 1.204 56.104 54.840 0.100 0.000 0.782 123 L CB -0.408 41.672 42.059 0.034 0.000 0.914 123 L HN 0.405 nan 8.230 nan 0.000 0.441 124 D N -0.643 119.797 120.400 0.066 0.000 2.333 124 D HA -0.040 4.598 4.640 -0.002 0.000 0.208 124 D C 2.106 178.435 176.300 0.049 0.000 0.984 124 D CA 0.759 54.793 54.000 0.056 0.000 0.873 124 D CB 0.423 41.262 40.800 0.065 0.000 0.935 124 D HN 0.395 nan 8.370 nan 0.000 0.521 125 L N 0.354 121.607 121.223 0.050 0.000 2.416 125 L HA 0.088 4.426 4.340 -0.002 0.000 0.216 125 L C 0.792 177.659 176.870 -0.004 0.000 1.098 125 L CA 0.140 54.997 54.840 0.029 0.000 0.840 125 L CB 0.489 42.553 42.059 0.008 0.000 0.981 125 L HN -0.137 nan 8.230 nan 0.000 0.462 126 V N -5.198 114.670 119.914 -0.077 0.000 3.049 126 V HA 0.488 4.606 4.120 -0.002 0.000 0.309 126 V C -0.458 175.504 176.094 -0.220 0.000 1.148 126 V CA -0.544 61.664 62.300 -0.152 0.000 0.990 126 V CB 1.730 33.403 31.823 -0.250 0.000 1.039 126 V HN -0.132 nan 8.190 nan 0.000 0.430 127 T N 4.440 118.843 114.554 -0.252 0.000 2.727 127 T HA 0.566 4.915 4.350 -0.002 0.000 0.298 127 T C -0.378 174.240 174.700 -0.137 0.000 0.942 127 T CA 0.284 62.255 62.100 -0.216 0.000 0.997 127 T CB -0.135 68.473 68.868 -0.433 0.000 0.917 127 T HN 0.481 nan 8.240 nan 0.000 0.487 128 F N 2.319 122.278 119.950 0.015 0.000 2.450 128 F HA 0.396 4.923 4.527 -0.001 0.000 0.339 128 F C 0.536 176.394 175.800 0.095 0.000 1.146 128 F CA -0.295 57.755 58.000 0.083 0.000 1.267 128 F CB 0.787 39.792 39.000 0.008 0.000 1.178 128 F HN 0.154 nan 8.300 nan 0.000 0.585 129 V N 2.091 122.219 119.914 0.356 0.000 2.524 129 V HA 0.512 4.631 4.120 -0.002 0.000 0.297 129 V C 0.055 176.277 176.094 0.214 0.000 1.035 129 V CA -0.837 61.606 62.300 0.237 0.000 0.867 129 V CB 1.404 33.346 31.823 0.199 0.000 1.004 129 V HN 0.895 nan 8.190 nan 0.000 0.426 130 G N 3.262 112.154 108.800 0.154 0.000 2.356 130 G HA2 0.576 4.534 3.960 -0.002 0.000 0.322 130 G HA3 0.576 4.534 3.960 -0.002 0.000 0.322 130 G C -0.675 174.288 174.900 0.104 0.000 1.125 130 G CA -0.473 44.699 45.100 0.120 0.000 0.885 130 G HN 0.527 nan 8.290 nan 0.000 0.467 131 V N 1.439 121.421 119.914 0.113 0.000 2.461 131 V HA 0.625 4.744 4.120 -0.002 0.000 0.275 131 V C 0.629 176.782 176.094 0.098 0.000 1.047 131 V CA -0.236 62.129 62.300 0.109 0.000 0.955 131 V CB 0.757 32.656 31.823 0.126 0.000 0.988 131 V HN 1.033 nan 8.190 nan 0.000 0.471 132 A N 5.590 128.461 122.820 0.086 0.000 2.413 132 A HA 0.830 5.149 4.320 -0.002 0.000 0.307 132 A C -0.157 177.486 177.584 0.098 0.000 1.087 132 A CA -1.059 51.028 52.037 0.084 0.000 0.750 132 A CB 1.296 20.316 19.000 0.032 0.000 1.296 132 A HN 0.938 nan 8.150 nan 0.000 0.423 133 R N 1.934 122.511 120.500 0.128 0.000 2.539 133 R HA 0.438 4.777 4.340 -0.002 0.000 0.275 133 R C -2.505 173.858 176.300 0.105 0.000 1.077 133 R CA -1.357 54.814 56.100 0.118 0.000 1.097 133 R CB -0.082 30.296 30.300 0.130 0.000 1.018 133 R HN 0.430 nan 8.270 nan 0.000 0.483 134 P HA -0.068 nan 4.420 nan 0.000 0.263 134 P C 0.490 177.836 177.300 0.076 0.000 1.195 134 P CA 1.180 64.318 63.100 0.064 0.000 0.762 134 P CB 1.067 32.797 31.700 0.049 0.000 0.799 135 G N 3.606 112.446 108.800 0.067 0.000 3.211 135 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.206 135 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.206 135 G C -0.529 174.436 174.900 0.110 0.000 1.418 135 G CA -0.190 44.958 45.100 0.079 0.000 0.958 135 G HN 0.566 nan 8.290 nan 0.000 0.567 136 Y N 4.540 124.850 120.300 0.015 0.000 2.504 136 Y HA 0.653 5.201 4.550 -0.003 0.000 0.351 136 Y C 0.602 176.512 175.900 0.017 0.000 0.988 136 Y CA -0.405 57.703 58.100 0.013 0.000 1.239 136 Y CB 0.243 38.710 38.460 0.013 0.000 1.128 136 Y HN 0.278 nan 8.280 nan 0.000 0.525 137 K N 5.421 125.554 120.400 -0.444 0.000 2.098 137 K HA 0.398 4.717 4.320 -0.002 0.000 0.258 137 K C -0.948 175.309 176.600 -0.571 0.000 0.973 137 K CA -0.982 55.089 56.287 -0.361 0.000 0.898 137 K CB 1.033 33.422 32.500 -0.185 0.000 1.057 137 K HN 0.457 nan 8.250 nan 0.000 0.447 138 L N 2.106 123.139 121.223 -0.318 0.000 2.439 138 L HA 0.261 4.599 4.340 -0.002 0.000 0.269 138 L C 0.278 177.036 176.870 -0.186 0.000 1.179 138 L CA 0.388 55.082 54.840 -0.242 0.000 0.828 138 L CB -0.174 41.825 42.059 -0.101 0.000 1.106 138 L HN 0.555 nan 8.230 nan 0.000 0.467 139 R N 0.841 121.254 120.500 -0.145 0.000 2.371 139 R HA 0.556 4.894 4.340 -0.002 0.000 0.312 139 R C -0.437 175.812 176.300 -0.085 0.000 0.980 139 R CA -0.303 55.735 56.100 -0.104 0.000 0.867 139 R CB 1.802 32.048 30.300 -0.089 0.000 1.163 139 R HN 0.716 nan 8.270 nan 0.000 0.492 140 T N 1.188 115.691 114.554 -0.085 0.000 2.894 140 T HA 0.373 4.722 4.350 -0.002 0.000 0.309 140 T C -1.864 172.756 174.700 -0.134 0.000 1.208 140 T CA -1.592 60.442 62.100 -0.110 0.000 1.016 140 T CB 1.564 70.391 68.868 -0.069 0.000 1.192 140 T HN 0.356 nan 8.240 nan 0.000 0.491 141 P HA 0.086 nan 4.420 nan 0.000 0.233 141 P C -0.242 176.941 177.300 -0.195 0.000 1.167 141 P CA 0.280 63.233 63.100 -0.245 0.000 0.770 141 P CB 0.002 31.495 31.700 -0.343 0.000 0.837 142 Y N 2.616 122.865 120.300 -0.085 0.000 2.359 142 Y HA 0.225 4.774 4.550 -0.001 0.000 0.330 142 Y C -1.507 174.360 175.900 -0.054 0.000 1.143 142 Y CA -3.444 54.606 58.100 -0.083 0.000 1.318 142 Y CB -0.301 38.065 38.460 -0.157 0.000 1.234 142 Y HN -0.020 nan 8.280 nan 0.000 0.522 143 P HA 0.153 nan 4.420 nan 0.000 0.268 143 P C -0.762 176.603 177.300 0.109 0.000 1.485 143 P CA 0.284 63.444 63.100 0.099 0.000 1.102 143 P CB -0.240 31.513 31.700 0.088 0.000 1.501 144 I N -0.512 120.113 120.570 0.090 0.000 2.545 144 I HA 0.466 4.635 4.170 -0.002 0.000 0.292 144 I C -0.410 175.761 176.117 0.090 0.000 1.040 144 I CA -0.855 60.514 61.300 0.114 0.000 1.068 144 I CB 2.353 40.413 38.000 0.100 0.000 1.251 144 I HN -0.133 nan 8.210 nan 0.000 0.424 145 T N 4.298 118.920 114.554 0.112 0.000 2.901 145 T HA 0.207 4.555 4.350 -0.002 0.000 0.301 145 T C 0.246 174.998 174.700 0.087 0.000 1.012 145 T CA 0.183 62.341 62.100 0.096 0.000 1.135 145 T CB 0.591 69.533 68.868 0.124 0.000 0.936 145 T HN 0.701 nan 8.240 nan 0.000 0.539 146 T N 3.012 117.600 114.554 0.058 0.000 2.867 146 T HA 0.563 4.912 4.350 -0.002 0.000 0.282 146 T C -0.444 174.287 174.700 0.051 0.000 1.000 146 T CA -0.555 61.573 62.100 0.047 0.000 1.042 146 T CB 1.126 70.002 68.868 0.014 0.000 0.973 146 T HN 0.334 nan 8.240 nan 0.000 0.465 147 V N 3.347 123.297 119.914 0.060 0.000 2.524 147 V HA 0.289 4.408 4.120 -0.002 0.000 0.297 147 V C -0.174 175.960 176.094 0.067 0.000 1.035 147 V CA -0.943 61.396 62.300 0.065 0.000 0.867 147 V CB 1.772 33.643 31.823 0.080 0.000 1.004 147 V HN 0.862 nan 8.190 nan 0.000 0.426 148 E N 5.404 125.639 120.200 0.058 0.000 2.259 148 E HA 0.561 4.910 4.350 -0.002 0.000 0.281 148 E C -0.961 175.683 176.600 0.073 0.000 1.037 148 E CA -0.108 56.329 56.400 0.062 0.000 0.854 148 E CB 1.678 31.407 29.700 0.048 0.000 1.051 148 E HN 0.510 nan 8.360 nan 0.000 0.409 149 I N 3.955 124.576 120.570 0.085 0.000 2.619 149 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 149 I C -2.433 173.740 176.117 0.094 0.000 1.100 149 I CA -2.728 58.629 61.300 0.096 0.000 1.043 149 I CB 2.224 40.297 38.000 0.123 0.000 1.239 149 I HN 0.211 nan 8.210 nan 0.000 0.420 150 P HA 0.031 nan 4.420 nan 0.000 0.263 150 P C -0.448 176.914 177.300 0.105 0.000 1.195 150 P CA -0.078 63.062 63.100 0.066 0.000 0.762 150 P CB 0.379 32.095 31.700 0.027 0.000 0.799 151 E N 2.776 123.042 120.200 0.109 0.000 2.481 151 E HA 0.066 4.415 4.350 -0.002 0.000 0.263 151 E C -1.148 175.592 176.600 0.233 0.000 0.992 151 E CA 0.605 57.094 56.400 0.148 0.000 0.938 151 E CB -0.064 29.703 29.700 0.112 0.000 0.933 151 E HN 0.214 nan 8.360 nan 0.000 0.453 152 F N 3.621 123.596 119.950 0.042 0.000 3.167 152 F HA 0.403 4.929 4.527 -0.003 0.000 0.389 152 F C -0.699 175.106 175.800 0.009 0.000 1.233 152 F CA -1.162 56.857 58.000 0.032 0.000 1.238 152 F CB 0.335 39.369 39.000 0.057 0.000 1.971 152 F HN 0.486 nan 8.300 nan 0.000 0.651 153 A N 3.732 126.606 122.820 0.090 0.000 3.076 153 A HA 0.464 4.782 4.320 -0.002 0.000 0.269 153 A C -0.450 176.990 177.584 -0.241 0.000 1.916 153 A CA 0.350 52.349 52.037 -0.063 0.000 1.492 153 A CB -0.702 18.298 19.000 -0.000 0.000 1.000 153 A HN 0.550 nan 8.150 nan 0.000 0.615 154 V N 2.197 121.812 119.914 -0.498 0.000 2.604 154 V HA 0.799 4.917 4.120 -0.002 0.000 0.305 154 V C -0.084 175.569 176.094 -0.735 0.000 1.043 154 V CA 0.300 62.195 62.300 -0.676 0.000 0.888 154 V CB 2.203 33.376 31.823 -1.083 0.000 0.995 154 V HN 1.010 nan 8.190 nan 0.000 0.429 155 S N 3.485 118.860 115.700 -0.541 0.000 2.627 155 S HA 0.488 4.956 4.470 -0.002 0.000 0.283 155 S C 0.720 175.222 174.600 -0.163 0.000 1.127 155 S CA 0.029 58.041 58.200 -0.314 0.000 0.863 155 S CB 1.755 64.887 63.200 -0.113 0.000 1.121 155 S HN 0.689 nan 8.310 nan 0.000 0.479 156 S N 1.346 117.098 115.700 0.087 0.000 2.368 156 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 156 S C 2.049 176.631 174.600 -0.030 0.000 1.030 156 S CA 1.632 59.892 58.200 0.101 0.000 0.999 156 S CB -0.710 62.564 63.200 0.124 0.000 0.844 156 S HN 0.820 nan 8.310 nan 0.000 0.459 157 S N 1.374 117.054 115.700 -0.033 0.000 2.359 157 S HA -0.126 4.342 4.470 -0.002 0.000 0.224 157 S C 1.872 176.427 174.600 -0.074 0.000 1.035 157 S CA 1.308 59.478 58.200 -0.051 0.000 1.018 157 S CB -0.509 62.674 63.200 -0.030 0.000 0.876 157 S HN 0.379 nan 8.310 nan 0.000 0.448 158 L N 1.579 122.748 121.223 -0.089 0.000 1.989 158 L HA 0.000 4.339 4.340 -0.002 0.000 0.211 158 L C 2.276 179.076 176.870 -0.117 0.000 1.071 158 L CA 1.879 56.656 54.840 -0.104 0.000 0.749 158 L CB -0.688 41.288 42.059 -0.137 0.000 0.890 158 L HN 0.418 nan 8.230 nan 0.000 0.431 159 L N -0.832 120.316 121.223 -0.124 0.000 2.042 159 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 159 L C 2.833 179.642 176.870 -0.101 0.000 1.076 159 L CA 1.422 56.200 54.840 -0.103 0.000 0.749 159 L CB -0.616 41.437 42.059 -0.010 0.000 0.893 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 R N -0.210 120.168 120.500 -0.205 0.000 2.070 160 R HA -0.151 4.187 4.340 -0.002 0.000 0.233 160 R C 2.280 178.523 176.300 -0.094 0.000 1.137 160 R CA 1.327 57.240 56.100 -0.311 0.000 0.945 160 R CB -0.282 29.849 30.300 -0.283 0.000 0.845 160 R HN 0.396 nan 8.270 nan 0.000 0.430 161 E N 0.454 120.611 120.200 -0.071 0.000 2.070 161 E HA -0.229 4.119 4.350 -0.002 0.000 0.197 161 E C 2.084 178.665 176.600 -0.032 0.000 1.004 161 E CA 1.306 57.685 56.400 -0.035 0.000 0.805 161 E CB -0.164 29.512 29.700 -0.041 0.000 0.744 161 E HN 0.352 nan 8.360 nan 0.000 0.451 162 R N -0.264 120.188 120.500 -0.079 0.000 2.073 162 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 162 R C 2.428 178.664 176.300 -0.106 0.000 1.134 162 R CA 1.294 57.319 56.100 -0.126 0.000 0.952 162 R CB -0.463 29.701 30.300 -0.226 0.000 0.850 162 R HN 0.235 nan 8.270 nan 0.000 0.433 163 Y N 1.428 121.715 120.300 -0.022 0.000 2.224 163 Y HA -0.193 4.356 4.550 -0.002 0.000 0.289 163 Y C 2.299 178.232 175.900 0.056 0.000 1.146 163 Y CA 1.342 59.466 58.100 0.040 0.000 1.182 163 Y CB -0.148 38.378 38.460 0.110 0.000 0.983 163 Y HN -0.012 nan 8.280 nan 0.000 0.524 164 K N -0.131 120.386 120.400 0.195 0.000 2.032 164 K HA -0.174 4.144 4.320 -0.002 0.000 0.209 164 K C 1.434 178.085 176.600 0.085 0.000 1.048 164 K CA 1.547 57.914 56.287 0.134 0.000 0.927 164 K CB -0.167 32.388 32.500 0.092 0.000 0.712 164 K HN 0.268 nan 8.250 nan 0.000 0.441 165 E N 0.906 121.137 120.200 0.051 0.000 2.502 165 E HA -0.033 4.315 4.350 -0.002 0.000 0.194 165 E C -0.272 176.343 176.600 0.025 0.000 1.062 165 E CA 0.249 56.665 56.400 0.028 0.000 0.867 165 E CB -0.021 29.683 29.700 0.006 0.000 0.888 165 E HN 0.244 nan 8.360 nan 0.000 0.510 166 K N 0.578 121.006 120.400 0.046 0.000 3.125 166 K HA -0.215 4.104 4.320 -0.002 0.000 0.268 166 K C 0.211 176.807 176.600 -0.008 0.000 1.078 166 K CA 0.586 56.899 56.287 0.044 0.000 0.775 166 K CB -1.500 31.028 32.500 0.047 0.000 1.253 166 K HN 0.062 nan 8.250 nan 0.000 0.486 167 K N 1.108 121.473 120.400 -0.058 0.000 2.098 167 K HA 0.253 4.572 4.320 -0.002 0.000 0.258 167 K C 0.125 176.632 176.600 -0.154 0.000 0.973 167 K CA -0.377 55.859 56.287 -0.085 0.000 0.898 167 K CB 1.349 33.800 32.500 -0.081 0.000 1.057 167 K HN 0.081 nan 8.250 nan 0.000 0.447 168 T N 1.045 115.533 114.554 -0.110 0.000 2.932 168 T HA 0.044 4.393 4.350 -0.002 0.000 0.312 168 T C 0.188 174.781 174.700 -0.178 0.000 1.071 168 T CA -0.192 61.835 62.100 -0.122 0.000 1.128 168 T CB 0.048 68.883 68.868 -0.056 0.000 0.984 168 T HN 0.698 nan 8.240 nan 0.000 0.549 169 C N 4.272 123.452 119.300 -0.199 0.000 3.365 169 C HA 0.407 4.865 4.460 -0.002 0.000 0.266 169 C C 0.695 175.651 174.990 -0.055 0.000 1.631 169 C CA -0.755 58.156 59.018 -0.178 0.000 1.789 169 C CB -1.041 26.482 27.740 -0.362 0.000 3.088 169 C HN 0.873 nan 8.230 nan 0.000 0.547 170 K N 0.656 121.006 120.400 -0.083 0.000 2.489 170 K HA 0.055 4.374 4.320 -0.002 0.000 0.278 170 K C 0.115 176.677 176.600 -0.063 0.000 1.000 170 K CA 0.674 56.836 56.287 -0.208 0.000 1.012 170 K CB 0.093 32.374 32.500 -0.366 0.000 0.903 170 K HN 0.566 nan 8.250 nan 0.000 0.485 171 Y N 0.510 120.926 120.300 0.194 0.000 4.881 171 Y HA -0.316 4.232 4.550 -0.002 0.000 0.241 171 Y C 0.687 176.840 175.900 0.422 0.000 0.985 171 Y CA 0.355 58.617 58.100 0.270 0.000 1.976 171 Y CB -1.639 36.911 38.460 0.152 0.000 1.528 171 Y HN 0.557 nan 8.280 nan 0.000 0.581 172 L N 0.005 121.481 121.223 0.421 0.000 2.556 172 L HA 0.283 4.621 4.340 -0.002 0.000 0.226 172 L C 0.651 177.685 176.870 0.273 0.000 1.089 172 L CA 0.425 55.485 54.840 0.367 0.000 0.864 172 L CB 0.474 42.603 42.059 0.116 0.000 1.067 172 L HN 0.283 nan 8.230 nan 0.000 0.477 173 L N -4.891 116.412 121.223 0.134 0.000 2.622 173 L HA 0.662 5.001 4.340 -0.002 0.000 0.258 173 L C -2.954 173.692 176.870 -0.375 0.000 0.996 173 L CA -2.061 52.644 54.840 -0.226 0.000 0.858 173 L CB 1.306 43.364 42.059 -0.001 0.000 1.449 173 L HN -0.323 nan 8.230 nan 0.000 0.411 174 P HA 0.105 nan 4.420 nan 0.000 0.265 174 P C -0.242 177.043 177.300 -0.025 0.000 1.187 174 P CA 0.128 63.083 63.100 -0.242 0.000 0.766 174 P CB 0.668 32.249 31.700 -0.197 0.000 0.820 175 E N 2.010 122.246 120.200 0.060 0.000 2.085 175 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 175 E C 1.435 178.064 176.600 0.049 0.000 0.994 175 E CA 1.497 57.932 56.400 0.060 0.000 0.801 175 E CB -0.398 29.343 29.700 0.068 0.000 0.743 175 E HN 0.474 nan 8.360 nan 0.000 0.453 176 K N 0.321 120.743 120.400 0.038 0.000 2.209 176 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 176 K C 2.029 178.655 176.600 0.043 0.000 1.048 176 K CA 0.972 57.280 56.287 0.035 0.000 0.940 176 K CB -0.024 32.486 32.500 0.017 0.000 0.729 176 K HN 0.028 nan 8.250 nan 0.000 0.451 177 V N 1.658 121.582 119.914 0.018 0.000 2.453 177 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 177 V C 2.186 178.334 176.094 0.091 0.000 1.048 177 V CA 1.516 63.830 62.300 0.023 0.000 1.049 177 V CB -0.327 31.485 31.823 -0.019 0.000 0.672 177 V HN 0.337 nan 8.190 nan 0.000 0.457 178 Q N -0.521 119.336 119.800 0.094 0.000 2.079 178 Q HA -0.149 4.190 4.340 -0.002 0.000 0.200 178 Q C 2.393 178.447 176.000 0.089 0.000 0.974 178 Q CA 1.633 57.514 55.803 0.129 0.000 0.840 178 Q CB -0.356 28.467 28.738 0.143 0.000 0.898 178 Q HN 0.520 nan 8.270 nan 0.000 0.430 179 V N 0.567 120.526 119.914 0.076 0.000 2.252 179 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 179 V C 2.022 178.139 176.094 0.039 0.000 1.056 179 V CA 2.194 64.524 62.300 0.049 0.000 1.022 179 V CB -0.753 31.098 31.823 0.046 0.000 0.641 179 V HN 0.385 nan 8.190 nan 0.000 0.445 180 Y N 0.232 120.504 120.300 -0.045 0.000 2.165 180 Y HA -0.250 4.299 4.550 -0.002 0.000 0.286 180 Y C 2.315 178.150 175.900 -0.108 0.000 1.155 180 Y CA 1.902 59.960 58.100 -0.070 0.000 1.164 180 Y CB -0.158 38.260 38.460 -0.070 0.000 0.978 180 Y HN 0.176 nan 8.280 nan 0.000 0.513 181 I N -0.023 120.613 120.570 0.110 0.000 2.286 181 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 181 I C 2.300 178.312 176.117 -0.175 0.000 1.115 181 I CA 1.717 62.967 61.300 -0.084 0.000 1.392 181 I CB -0.317 37.549 38.000 -0.222 0.000 1.065 181 I HN 0.293 nan 8.210 nan 0.000 0.418 182 E N 1.093 121.232 120.200 -0.103 0.000 2.008 182 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 182 E C 2.218 178.743 176.600 -0.125 0.000 0.986 182 E CA 1.139 57.492 56.400 -0.078 0.000 0.807 182 E CB -0.090 29.600 29.700 -0.017 0.000 0.766 182 E HN 0.068 nan 8.360 nan 0.000 0.450 183 R N 0.288 120.698 120.500 -0.150 0.000 2.170 183 R HA -0.104 4.234 4.340 -0.002 0.000 0.242 183 R C 0.717 176.869 176.300 -0.248 0.000 1.145 183 R CA 1.921 57.912 56.100 -0.182 0.000 0.984 183 R CB -0.196 29.988 30.300 -0.192 0.000 0.869 183 R HN 0.179 nan 8.270 nan 0.000 0.455 184 N N -1.378 117.111 118.700 -0.350 0.000 2.203 184 N HA 0.196 4.935 4.740 -0.002 0.000 0.207 184 N C -0.071 175.290 175.510 -0.248 0.000 1.130 184 N CA 0.623 53.461 53.050 -0.353 0.000 0.861 184 N CB 1.442 39.578 38.487 -0.584 0.000 1.005 184 N HN 0.292 nan 8.380 nan 0.000 0.507 185 G N 1.183 109.860 108.800 -0.205 0.000 2.323 185 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.292 185 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.292 185 G C 0.039 174.819 174.900 -0.199 0.000 1.040 185 G CA 0.151 45.156 45.100 -0.158 0.000 0.942 185 G HN 0.225 nan 8.290 nan 0.000 0.506 186 L N -1.415 119.620 121.223 -0.314 0.000 2.475 186 L HA 0.294 4.632 4.340 -0.002 0.000 0.250 186 L C 1.433 178.057 176.870 -0.410 0.000 1.224 186 L CA -0.650 53.878 54.840 -0.520 0.000 0.821 186 L CB -0.035 41.467 42.059 -0.929 0.000 1.141 186 L HN 0.368 nan 8.230 nan 0.000 0.494 187 Y N -0.876 119.390 120.300 -0.056 0.000 2.980 187 Y HA -0.231 4.318 4.550 -0.002 0.000 0.199 187 Y C 0.274 176.184 175.900 0.018 0.000 1.319 187 Y CA 0.366 58.459 58.100 -0.012 0.000 0.877 187 Y CB -2.210 36.249 38.460 -0.002 0.000 1.259 187 Y HN 0.530 nan 8.280 nan 0.000 0.437 188 E N -1.159 119.105 120.200 0.106 0.000 2.410 188 E HA 0.771 5.120 4.350 -0.002 0.000 0.269 188 E C 0.094 176.731 176.600 0.061 0.000 0.937 188 E CA -0.659 55.787 56.400 0.078 0.000 0.793 188 E CB 2.285 32.004 29.700 0.031 0.000 1.314 188 E HN 0.197 nan 8.360 nan 0.000 0.447 189 S N 0.000 115.730 115.700 0.049 0.000 2.498 189 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 189 S CA 0.000 58.222 58.200 0.037 0.000 1.107 189 S CB 0.000 63.215 63.200 0.025 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517