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 1bq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HCYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVA DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.796 176.000 -0.341 0.000 1.003 2 Q CA 0.000 55.583 55.803 -0.367 0.000 1.022 2 Q CB 0.000 28.594 28.738 -0.240 0.000 1.108 3 Y N 1.178 121.361 120.300 -0.196 0.000 2.436 3 Y HA 0.421 4.971 4.550 -0.000 0.000 0.336 3 Y C 0.382 176.331 175.900 0.082 0.000 1.049 3 Y CA 0.112 58.144 58.100 -0.114 0.000 1.294 3 Y CB 0.610 38.796 38.460 -0.457 0.000 1.179 3 Y HN 0.253 nan 8.280 nan 0.000 0.520 4 E N 1.562 121.900 120.200 0.229 0.000 2.288 4 E HA 0.155 4.505 4.350 -0.000 0.000 0.268 4 E C -1.169 175.247 176.600 -0.306 0.000 0.885 4 E CA -1.144 55.292 56.400 0.060 0.000 0.767 4 E CB 1.945 31.637 29.700 -0.013 0.000 1.220 4 E HN 0.513 nan 8.360 nan 0.000 0.427 5 D N 0.530 120.667 120.400 -0.438 0.000 2.449 5 D HA 0.017 4.657 4.640 -0.000 0.000 0.236 5 D C 1.028 177.055 176.300 -0.454 0.000 1.149 5 D CA 1.806 55.315 54.000 -0.819 0.000 0.878 5 D CB 0.963 41.588 40.800 -0.291 0.000 1.198 5 D HN 0.693 nan 8.370 nan 0.000 0.446 6 G N 2.999 111.553 108.800 -0.410 0.000 2.284 6 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 6 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 6 G C 1.098 175.908 174.900 -0.149 0.000 0.997 6 G CA 1.197 46.180 45.100 -0.195 0.000 0.621 6 G HN 0.621 nan 8.290 nan 0.000 0.534 7 K N 0.473 120.761 120.400 -0.187 0.000 2.311 7 K HA 0.211 4.531 4.320 -0.000 0.000 0.206 7 K C 2.312 178.904 176.600 -0.014 0.000 1.056 7 K CA 1.309 57.556 56.287 -0.067 0.000 1.051 7 K CB -0.377 32.107 32.500 -0.028 0.000 1.299 7 K HN 0.274 nan 8.250 nan 0.000 0.461 8 Q N 0.464 120.308 119.800 0.074 0.000 2.282 8 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 8 Q C -0.896 175.227 176.000 0.205 0.000 0.915 8 Q CA -0.178 55.707 55.803 0.138 0.000 0.949 8 Q CB -0.124 28.713 28.738 0.165 0.000 1.035 8 Q HN 0.506 nan 8.270 nan 0.000 0.484 9 Y N -2.747 117.555 120.300 0.004 0.000 2.717 9 Y HA 0.567 5.116 4.550 -0.000 0.000 0.345 9 Y C -1.196 174.726 175.900 0.036 0.000 1.187 9 Y CA -0.847 57.252 58.100 -0.001 0.000 1.128 9 Y CB 0.403 38.845 38.460 -0.030 0.000 1.360 9 Y HN 0.018 nan 8.280 nan 0.000 0.467 10 T N -0.947 113.662 114.554 0.091 0.000 2.887 10 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 10 T C -1.012 173.840 174.700 0.253 0.000 1.087 10 T CA -0.751 61.363 62.100 0.022 0.000 1.009 10 T CB 1.893 70.778 68.868 0.028 0.000 1.203 10 T HN 0.839 nan 8.240 nan 0.000 0.518 11 T N 1.765 116.445 114.554 0.210 0.000 2.856 11 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 11 T C -0.150 174.653 174.700 0.171 0.000 1.008 11 T CA -0.698 61.571 62.100 0.283 0.000 0.997 11 T CB 0.854 69.922 68.868 0.333 0.000 0.992 11 T HN 0.567 nan 8.240 nan 0.000 0.454 12 L N 3.079 124.394 121.223 0.153 0.000 2.367 12 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 12 L C 1.816 178.728 176.870 0.070 0.000 1.129 12 L CA -0.252 54.655 54.840 0.111 0.000 0.839 12 L CB 0.495 42.616 42.059 0.103 0.000 1.133 12 L HN 0.833 nan 8.230 nan 0.000 0.453 13 E N 2.555 122.789 120.200 0.057 0.000 2.511 13 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 13 E C -0.007 176.608 176.600 0.025 0.000 1.066 13 E CA 0.247 56.671 56.400 0.040 0.000 0.871 13 E CB 0.103 29.823 29.700 0.034 0.000 0.863 13 E HN 0.440 nan 8.360 nan 0.000 0.520 14 K N 1.038 121.451 120.400 0.021 0.000 3.098 14 K HA 0.267 4.587 4.320 -0.000 0.000 0.170 14 K C -2.953 173.644 176.600 -0.004 0.000 1.106 14 K CA -2.101 54.189 56.287 0.006 0.000 0.864 14 K CB 0.122 32.623 32.500 0.002 0.000 1.047 14 K HN -0.155 nan 8.250 nan 0.000 0.609 15 P HA -0.072 nan 4.420 nan 0.000 0.263 15 P C -0.125 177.155 177.300 -0.033 0.000 1.168 15 P CA -0.156 62.924 63.100 -0.034 0.000 0.759 15 P CB 0.716 32.384 31.700 -0.052 0.000 0.782 16 V N 3.358 123.247 119.914 -0.041 0.000 2.385 16 V HA 0.361 4.481 4.120 -0.000 0.000 0.269 16 V C 0.928 177.007 176.094 -0.025 0.000 1.043 16 V CA -0.451 61.828 62.300 -0.035 0.000 0.906 16 V CB 0.641 32.434 31.823 -0.051 0.000 0.995 16 V HN 0.761 nan 8.190 nan 0.000 0.467 17 A N 3.996 126.807 122.820 -0.016 0.000 2.340 17 A HA 0.652 4.971 4.320 -0.000 0.000 0.268 17 A C 1.407 178.992 177.584 0.001 0.000 1.100 17 A CA 0.387 52.418 52.037 -0.010 0.000 0.803 17 A CB 0.368 19.364 19.000 -0.008 0.000 1.043 17 A HN 1.993 nan 8.150 nan 0.000 0.488 18 G N -0.298 108.506 108.800 0.005 0.000 2.184 18 G HA2 0.116 4.076 3.960 -0.000 0.000 0.264 18 G HA3 0.116 4.076 3.960 -0.000 0.000 0.264 18 G C 0.597 175.515 174.900 0.029 0.000 0.975 18 G CA 0.574 45.684 45.100 0.016 0.000 0.642 18 G HN 2.139 nan 8.290 nan 0.000 0.536 19 A N 0.628 123.463 122.820 0.025 0.000 2.388 19 A HA 0.699 5.018 4.320 -0.000 0.000 0.257 19 A C -1.005 176.599 177.584 0.033 0.000 1.095 19 A CA -0.671 51.390 52.037 0.041 0.000 0.791 19 A CB 0.228 19.245 19.000 0.029 0.000 1.029 19 A HN 0.223 nan 8.150 nan 0.000 0.489 20 P HA 0.051 nan 4.420 nan 0.000 0.269 20 P C 0.707 178.018 177.300 0.017 0.000 1.217 20 P CA -0.168 62.939 63.100 0.012 0.000 0.783 20 P CB 0.439 32.121 31.700 -0.030 0.000 0.898 21 Q N -0.302 119.505 119.800 0.010 0.000 2.061 21 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 21 Q C -0.035 175.986 176.000 0.035 0.000 0.984 21 Q CA 1.171 56.984 55.803 0.016 0.000 0.846 21 Q CB -0.071 28.671 28.738 0.007 0.000 0.902 21 Q HN 0.222 nan 8.270 nan 0.000 0.421 22 V N 1.493 121.424 119.914 0.028 0.000 2.380 22 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 22 V C -0.754 175.361 176.094 0.035 0.000 1.015 22 V CA -0.308 62.022 62.300 0.050 0.000 0.834 22 V CB 1.610 33.454 31.823 0.036 0.000 1.009 22 V HN 0.178 nan 8.190 nan 0.000 0.428 23 L N 4.290 125.573 121.223 0.101 0.000 2.322 23 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 23 L C -0.240 176.719 176.870 0.149 0.000 1.014 23 L CA -0.240 54.620 54.840 0.033 0.000 0.815 23 L CB 2.000 44.130 42.059 0.118 0.000 1.247 23 L HN 0.730 nan 8.230 nan 0.000 0.421 24 E N 3.474 123.659 120.200 -0.024 0.000 2.248 24 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 24 E C -1.839 174.779 176.600 0.029 0.000 0.877 24 E CA -0.602 55.879 56.400 0.135 0.000 0.759 24 E CB 1.731 31.487 29.700 0.093 0.000 1.182 24 E HN 0.345 nan 8.360 nan 0.000 0.418 25 F N 4.556 124.684 119.950 0.296 0.000 2.495 25 F HA 0.547 5.074 4.527 -0.000 0.000 0.327 25 F C -0.241 175.723 175.800 0.273 0.000 1.103 25 F CA -0.570 57.608 58.000 0.296 0.000 0.949 25 F CB 1.115 40.290 39.000 0.292 0.000 1.142 25 F HN 0.437 nan 8.300 nan 0.000 0.457 26 F N -0.116 119.825 119.950 -0.014 0.000 2.869 26 F HA 0.838 5.365 4.527 -0.000 0.000 0.325 26 F C -1.156 174.337 175.800 -0.512 0.000 1.184 26 F CA -1.717 56.163 58.000 -0.201 0.000 0.951 26 F CB 1.450 40.306 39.000 -0.239 0.000 1.421 26 F HN 0.303 nan 8.300 nan 0.000 0.501 27 S N -0.277 114.973 115.700 -0.749 0.000 2.543 27 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 27 S C -0.617 173.682 174.600 -0.501 0.000 1.148 27 S CA -0.553 57.022 58.200 -1.042 0.000 0.914 27 S CB 0.610 63.525 63.200 -0.474 0.000 1.096 27 S HN 0.576 nan 8.310 nan 0.000 0.471 28 F N 2.656 122.431 119.950 -0.292 0.000 2.722 28 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 28 F C 1.053 176.641 175.800 -0.353 0.000 1.175 28 F CA 0.488 58.169 58.000 -0.532 0.000 1.462 28 F CB -0.217 38.395 39.000 -0.647 0.000 1.111 28 F HN 0.578 nan 8.300 nan 0.000 0.592 29 F N -1.351 118.639 119.950 0.067 0.000 2.698 29 F HA 0.135 4.662 4.527 -0.000 0.000 0.295 29 F C 1.581 177.421 175.800 0.065 0.000 1.124 29 F CA -0.731 57.306 58.000 0.062 0.000 1.426 29 F CB -0.675 38.344 39.000 0.031 0.000 1.120 29 F HN -0.190 nan 8.300 nan 0.000 0.583 30 C N 3.668 123.097 119.300 0.215 0.000 2.651 30 C HA 0.105 4.565 4.460 -0.000 0.000 0.410 30 C C -0.844 174.229 174.990 0.138 0.000 1.372 30 C CA -1.370 57.721 59.018 0.122 0.000 1.707 30 C CB 0.428 28.175 27.740 0.012 0.000 2.501 30 C HN 0.170 nan 8.230 nan 0.000 0.598 31 P HA -0.124 nan 4.420 nan 0.000 0.213 31 P C 1.524 178.862 177.300 0.063 0.000 1.170 31 P CA 1.568 64.741 63.100 0.121 0.000 0.889 31 P CB -0.263 31.510 31.700 0.122 0.000 0.782 32 H N -1.160 117.895 119.070 -0.026 0.000 2.545 32 H HA 0.008 4.564 4.556 -0.000 0.000 0.282 32 H C 1.130 176.303 175.328 -0.258 0.000 1.020 32 H CA 0.903 56.855 56.048 -0.161 0.000 1.243 32 H CB -1.185 28.395 29.762 -0.304 0.000 1.377 32 H HN 0.095 nan 8.280 nan 0.000 0.581 33 C N 0.737 119.658 119.300 -0.632 0.000 2.450 33 C HA -0.104 4.356 4.460 -0.000 0.000 0.279 33 C C 2.545 177.375 174.990 -0.267 0.000 1.335 33 C CA 0.534 59.334 59.018 -0.364 0.000 1.749 33 C CB -1.474 26.250 27.740 -0.026 0.000 1.963 33 C HN 0.594 nan 8.230 nan 0.000 0.501 34 Y N 1.725 121.751 120.300 -0.456 0.000 2.200 34 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 34 Y C 2.587 178.229 175.900 -0.429 0.000 1.137 34 Y CA 1.481 59.100 58.100 -0.802 0.000 1.163 34 Y CB -0.722 37.533 38.460 -0.342 0.000 0.988 34 Y HN 0.315 nan 8.280 nan 0.000 0.518 35 Q N -0.734 118.956 119.800 -0.184 0.000 1.993 35 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 35 Q C 2.252 178.223 176.000 -0.048 0.000 0.984 35 Q CA 1.733 57.454 55.803 -0.138 0.000 0.837 35 Q CB -0.825 27.952 28.738 0.065 0.000 0.902 35 Q HN 0.449 nan 8.270 nan 0.000 0.423 36 F N 1.476 121.304 119.950 -0.204 0.000 2.115 36 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 36 F C 2.441 178.078 175.800 -0.272 0.000 1.092 36 F CA 1.228 59.122 58.000 -0.177 0.000 1.245 36 F CB -0.417 38.522 39.000 -0.102 0.000 0.995 36 F HN 0.137 nan 8.300 nan 0.000 0.481 37 E N -0.064 120.034 120.200 -0.170 0.000 2.021 37 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 37 E C 2.241 178.550 176.600 -0.485 0.000 0.971 37 E CA 0.916 57.155 56.400 -0.270 0.000 0.825 37 E CB -0.582 28.957 29.700 -0.268 0.000 0.788 37 E HN 0.196 nan 8.360 nan 0.000 0.460 38 E N 0.389 120.260 120.200 -0.548 0.000 2.049 38 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 38 E C 2.050 178.256 176.600 -0.658 0.000 1.007 38 E CA 1.595 57.648 56.400 -0.579 0.000 0.809 38 E CB -0.192 29.048 29.700 -0.767 0.000 0.749 38 E HN 0.058 nan 8.360 nan 0.000 0.450 39 V N -0.479 119.117 119.914 -0.530 0.000 2.326 39 V HA -0.109 4.011 4.120 -0.000 0.000 0.238 39 V C 2.236 178.156 176.094 -0.291 0.000 1.038 39 V CA 1.128 63.227 62.300 -0.335 0.000 1.032 39 V CB -0.538 31.159 31.823 -0.210 0.000 0.675 39 V HN 0.182 nan 8.190 nan 0.000 0.467 40 L N -0.464 120.610 121.223 -0.249 0.000 2.093 40 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 40 L C 1.181 178.005 176.870 -0.077 0.000 1.085 40 L CA 1.484 56.237 54.840 -0.144 0.000 0.755 40 L CB -1.010 40.923 42.059 -0.209 0.000 0.904 40 L HN 0.510 nan 8.230 nan 0.000 0.435 41 H N -1.958 117.042 119.070 -0.117 0.000 2.826 41 H HA -0.162 4.394 4.556 -0.000 0.000 0.306 41 H C 1.557 176.815 175.328 -0.117 0.000 1.235 41 H CA 0.499 56.491 56.048 -0.092 0.000 1.150 41 H CB -1.422 28.301 29.762 -0.065 0.000 1.409 41 H HN 0.198 nan 8.280 nan 0.000 0.420 42 I N 0.156 120.641 120.570 -0.142 0.000 2.151 42 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 42 I C 2.309 178.390 176.117 -0.059 0.000 1.080 42 I CA 1.721 62.891 61.300 -0.217 0.000 1.339 42 I CB -0.887 36.812 38.000 -0.501 0.000 1.039 42 I HN 0.244 nan 8.210 nan 0.000 0.409 43 S N 0.880 116.571 115.700 -0.016 0.000 2.368 43 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 43 S C 1.625 176.247 174.600 0.037 0.000 1.044 43 S CA 1.811 60.027 58.200 0.026 0.000 1.062 43 S CB -0.423 62.794 63.200 0.028 0.000 0.931 43 S HN 0.454 nan 8.310 nan 0.000 0.440 44 D N 1.488 121.919 120.400 0.051 0.000 2.087 44 D HA -0.063 4.577 4.640 -0.000 0.000 0.192 44 D C 1.852 178.165 176.300 0.021 0.000 0.993 44 D CA 0.888 54.911 54.000 0.039 0.000 0.828 44 D CB -0.717 40.105 40.800 0.037 0.000 0.968 44 D HN 0.290 nan 8.370 nan 0.000 0.448 45 N N 0.436 119.147 118.700 0.017 0.000 2.272 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 45 N C 1.904 177.423 175.510 0.016 0.000 1.014 45 N CA 0.501 53.554 53.050 0.006 0.000 0.870 45 N CB 0.078 38.562 38.487 -0.005 0.000 0.975 45 N HN 0.114 nan 8.380 nan 0.000 0.433 46 V N 1.142 121.075 119.914 0.032 0.000 2.379 46 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 46 V C 2.394 178.505 176.094 0.029 0.000 1.035 46 V CA 1.087 63.415 62.300 0.047 0.000 1.035 46 V CB -0.346 31.532 31.823 0.092 0.000 0.673 46 V HN 0.212 nan 8.190 nan 0.000 0.457 47 K N 0.337 120.755 120.400 0.029 0.000 2.211 47 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 47 K C 2.033 178.641 176.600 0.013 0.000 1.047 47 K CA 1.401 57.701 56.287 0.021 0.000 0.935 47 K CB -0.032 32.483 32.500 0.024 0.000 0.728 47 K HN 0.378 nan 8.250 nan 0.000 0.452 48 K N -0.049 120.357 120.400 0.010 0.000 2.366 48 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 48 K C 1.255 177.856 176.600 0.002 0.000 1.044 48 K CA 0.818 57.107 56.287 0.004 0.000 0.973 48 K CB 0.273 32.772 32.500 -0.002 0.000 0.767 48 K HN 0.039 nan 8.250 nan 0.000 0.475 49 K N 0.338 120.740 120.400 0.004 0.000 2.358 49 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 49 K C -0.108 176.492 176.600 -0.000 0.000 1.030 49 K CA -0.132 56.156 56.287 0.002 0.000 1.097 49 K CB 0.525 33.026 32.500 0.001 0.000 0.862 49 K HN 0.035 nan 8.250 nan 0.000 0.534 50 L N 2.665 123.889 121.223 0.001 0.000 2.397 50 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 50 L C -2.068 174.801 176.870 -0.002 0.000 1.148 50 L CA -1.923 52.916 54.840 -0.002 0.000 0.825 50 L CB 0.299 42.359 42.059 0.002 0.000 1.117 50 L HN -0.154 nan 8.230 nan 0.000 0.456 51 P HA -0.007 nan 4.420 nan 0.000 0.270 51 P C -0.725 176.573 177.300 -0.002 0.000 1.223 51 P CA -0.365 62.732 63.100 -0.005 0.000 0.785 51 P CB 0.457 32.152 31.700 -0.009 0.000 0.923 52 E N 0.773 120.972 120.200 -0.001 0.000 2.417 52 E HA 0.303 4.653 4.350 -0.000 0.000 0.261 52 E C 1.263 177.862 176.600 -0.001 0.000 1.000 52 E CA 1.661 58.060 56.400 -0.000 0.000 0.919 52 E CB -0.580 29.120 29.700 0.000 0.000 0.955 52 E HN 0.639 nan 8.360 nan 0.000 0.455 53 G N 2.775 111.575 108.800 0.000 0.000 2.397 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.211 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.211 53 G C -0.053 174.847 174.900 0.001 0.000 1.077 53 G CA -0.196 44.905 45.100 0.001 0.000 0.649 53 G HN 0.586 nan 8.290 nan 0.000 0.511 54 V N 2.705 122.619 119.914 -0.001 0.000 2.450 54 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 54 V C 0.674 176.769 176.094 0.002 0.000 1.019 54 V CA 0.787 63.087 62.300 -0.001 0.000 1.062 54 V CB 1.164 32.985 31.823 -0.003 0.000 0.979 54 V HN 0.516 nan 8.190 nan 0.000 0.477 55 K N 4.608 125.009 120.400 0.001 0.000 2.164 55 K HA 0.628 4.948 4.320 -0.000 0.000 0.258 55 K C -0.454 176.144 176.600 -0.003 0.000 0.951 55 K CA -0.925 55.362 56.287 0.001 0.000 0.844 55 K CB 1.608 34.108 32.500 0.001 0.000 1.099 55 K HN 0.675 nan 8.250 nan 0.000 0.435 56 M N 2.421 122.021 119.600 0.000 0.000 2.180 56 M HA 0.222 4.702 4.480 -0.000 0.000 0.358 56 M C -1.225 175.058 176.300 -0.027 0.000 1.233 56 M CA 0.522 55.820 55.300 -0.003 0.000 1.114 56 M CB 1.362 33.971 32.600 0.016 0.000 1.594 56 M HN 0.479 nan 8.290 nan 0.000 0.467 57 T N 5.355 119.862 114.554 -0.079 0.000 2.841 57 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 57 T C -0.978 173.575 174.700 -0.246 0.000 0.991 57 T CA -0.874 61.120 62.100 -0.177 0.000 0.966 57 T CB 1.124 69.811 68.868 -0.301 0.000 0.962 57 T HN 0.590 nan 8.240 nan 0.000 0.438 58 K N 2.584 122.923 120.400 -0.102 0.000 2.323 58 K HA 0.536 4.855 4.320 -0.000 0.000 0.259 58 K C -1.333 175.431 176.600 0.274 0.000 0.947 58 K CA -0.834 55.468 56.287 0.025 0.000 0.819 58 K CB 1.466 34.062 32.500 0.160 0.000 1.109 58 K HN 0.435 nan 8.250 nan 0.000 0.429 59 Y N 0.691 121.050 120.300 0.098 0.000 2.509 59 Y HA 0.279 4.829 4.550 -0.000 0.000 0.341 59 Y C 0.402 176.327 175.900 0.041 0.000 1.038 59 Y CA -1.115 57.037 58.100 0.087 0.000 1.089 59 Y CB 1.184 39.496 38.460 -0.247 0.000 1.241 59 Y HN 0.494 nan 8.280 nan 0.000 0.468 60 H N 1.572 120.629 119.070 -0.022 0.000 2.502 60 H HA 0.667 5.223 4.556 -0.000 0.000 0.338 60 H C -1.132 174.039 175.328 -0.262 0.000 1.155 60 H CA -0.661 55.058 56.048 -0.548 0.000 1.237 60 H CB 1.924 31.255 29.762 -0.719 0.000 1.534 60 H HN 0.528 nan 8.280 nan 0.000 0.523 61 V N 1.868 121.352 119.914 -0.716 0.000 2.715 61 V HA 0.290 4.410 4.120 -0.000 0.000 0.310 61 V C 0.392 176.116 176.094 -0.616 0.000 1.054 61 V CA -0.988 60.921 62.300 -0.652 0.000 0.928 61 V CB 1.829 33.055 31.823 -0.996 0.000 1.007 61 V HN 0.722 nan 8.190 nan 0.000 0.437 62 N N 2.272 120.658 118.700 -0.522 0.000 2.250 62 N HA 0.043 4.783 4.740 -0.000 0.000 0.181 62 N C 0.742 176.129 175.510 -0.205 0.000 1.017 62 N CA 1.124 54.031 53.050 -0.239 0.000 0.866 62 N CB -0.461 37.963 38.487 -0.106 0.000 0.985 62 N HN 0.907 nan 8.380 nan 0.000 0.429 63 F N 0.884 120.830 119.950 -0.006 0.000 2.659 63 F HA 0.426 4.953 4.527 -0.000 0.000 0.356 63 F C 0.135 175.915 175.800 -0.033 0.000 1.273 63 F CA -0.165 57.823 58.000 -0.021 0.000 1.243 63 F CB -0.781 38.204 39.000 -0.025 0.000 1.683 63 F HN -0.196 nan 8.300 nan 0.000 0.679 64 M N 1.987 121.621 119.600 0.057 0.000 2.391 64 M HA 0.309 4.789 4.480 -0.000 0.000 0.228 64 M C 0.327 176.516 176.300 -0.186 0.000 0.898 64 M CA 0.209 55.481 55.300 -0.046 0.000 0.795 64 M CB 1.182 33.803 32.600 0.036 0.000 2.161 64 M HN 0.646 nan 8.290 nan 0.000 0.517 65 G N 1.494 109.996 108.800 -0.496 0.000 2.217 65 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.246 65 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.246 65 G C 0.881 175.690 174.900 -0.152 0.000 0.990 65 G CA 0.887 45.600 45.100 -0.644 0.000 0.627 65 G HN 2.030 nan 8.290 nan 0.000 0.522 66 G N 0.524 109.283 108.800 -0.069 0.000 2.620 66 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.315 66 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.315 66 G C 0.855 175.781 174.900 0.044 0.000 1.179 66 G CA 1.349 46.445 45.100 -0.007 0.000 0.971 66 G HN 0.786 nan 8.290 nan 0.000 0.544 67 D N 0.328 120.759 120.400 0.052 0.000 2.123 67 D HA 0.075 4.715 4.640 -0.000 0.000 0.200 67 D C 2.612 178.991 176.300 0.131 0.000 0.976 67 D CA 0.945 54.993 54.000 0.081 0.000 0.831 67 D CB -0.281 40.559 40.800 0.067 0.000 0.974 67 D HN 0.281 nan 8.370 nan 0.000 0.469 68 L N 0.624 121.947 121.223 0.167 0.000 2.191 68 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 68 L C 2.191 179.257 176.870 0.327 0.000 1.103 68 L CA 1.252 56.242 54.840 0.251 0.000 0.769 68 L CB -0.429 41.851 42.059 0.369 0.000 0.908 68 L HN 0.086 nan 8.230 nan 0.000 0.438 69 G N -0.287 108.722 108.800 0.349 0.000 2.421 69 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 69 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 69 G C 1.652 176.680 174.900 0.212 0.000 1.171 69 G CA 0.541 45.860 45.100 0.365 0.000 0.775 69 G HN 0.302 nan 8.290 nan 0.000 0.543 70 K N 0.272 120.752 120.400 0.134 0.000 2.026 70 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 70 K C 2.224 178.874 176.600 0.084 0.000 1.048 70 K CA 1.327 57.662 56.287 0.080 0.000 0.929 70 K CB -0.165 32.370 32.500 0.058 0.000 0.713 70 K HN 0.118 nan 8.250 nan 0.000 0.439 71 D N 1.223 121.714 120.400 0.151 0.000 2.104 71 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 71 D C 1.948 178.359 176.300 0.185 0.000 0.994 71 D CA 1.077 55.224 54.000 0.245 0.000 0.830 71 D CB -0.313 40.654 40.800 0.280 0.000 0.959 71 D HN 0.100 nan 8.370 nan 0.000 0.452 72 L N 0.508 121.789 121.223 0.098 0.000 2.079 72 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 72 L C 2.444 179.187 176.870 -0.212 0.000 1.081 72 L CA 1.158 55.966 54.840 -0.053 0.000 0.752 72 L CB -0.469 41.509 42.059 -0.134 0.000 0.896 72 L HN 0.047 nan 8.230 nan 0.000 0.433 73 T N -1.542 112.921 114.554 -0.150 0.000 2.867 73 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 73 T C 1.829 176.499 174.700 -0.050 0.000 1.057 73 T CA 1.152 63.206 62.100 -0.077 0.000 1.136 73 T CB -0.014 68.890 68.868 0.061 0.000 0.874 73 T HN 0.342 nan 8.240 nan 0.000 0.466 74 Q N 0.433 120.138 119.800 -0.158 0.000 2.049 74 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 74 Q C 2.552 178.388 176.000 -0.274 0.000 0.971 74 Q CA 1.196 56.753 55.803 -0.410 0.000 0.833 74 Q CB -0.271 27.896 28.738 -0.953 0.000 0.896 74 Q HN 0.512 nan 8.270 nan 0.000 0.434 75 A N 0.799 123.617 122.820 -0.002 0.000 1.948 75 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 75 A C 1.834 179.613 177.584 0.326 0.000 1.177 75 A CA 1.390 53.556 52.037 0.215 0.000 0.636 75 A CB -1.388 17.840 19.000 0.381 0.000 0.815 75 A HN 0.827 nan 8.150 nan 0.000 0.449 76 W N 0.441 121.794 121.300 0.090 0.000 2.402 76 W HA -0.100 4.560 4.660 -0.000 0.000 0.286 76 W C 2.280 178.872 176.519 0.122 0.000 1.221 76 W CA 1.275 58.737 57.345 0.196 0.000 1.257 76 W CB -0.068 29.481 29.460 0.147 0.000 1.120 76 W HN 0.450 nan 8.180 nan 0.000 0.551 77 A N 0.354 123.240 122.820 0.110 0.000 1.908 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 77 A C 2.002 179.509 177.584 -0.129 0.000 1.181 77 A CA 2.109 54.108 52.037 -0.065 0.000 0.627 77 A CB -1.161 17.753 19.000 -0.142 0.000 0.818 77 A HN 0.128 nan 8.150 nan 0.000 0.445 78 V N -0.191 119.640 119.914 -0.138 0.000 2.407 78 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 78 V C 3.043 179.128 176.094 -0.015 0.000 1.055 78 V CA 1.857 64.066 62.300 -0.153 0.000 1.049 78 V CB -1.175 30.455 31.823 -0.322 0.000 0.662 78 V HN 0.632 nan 8.190 nan 0.000 0.455 79 A N -0.576 122.298 122.820 0.090 0.000 1.883 79 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 79 A C 2.253 179.727 177.584 -0.184 0.000 1.186 79 A CA 2.306 54.388 52.037 0.074 0.000 0.624 79 A CB -0.479 18.467 19.000 -0.089 0.000 0.822 79 A HN 0.485 nan 8.150 nan 0.000 0.444 80 M N -0.716 118.676 119.600 -0.348 0.000 2.117 80 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 80 M C 2.568 178.794 176.300 -0.123 0.000 1.065 80 M CA 1.508 56.645 55.300 -0.272 0.000 1.114 80 M CB -0.454 31.998 32.600 -0.246 0.000 1.361 80 M HN 0.509 nan 8.290 nan 0.000 0.408 81 A N 0.362 123.125 122.820 -0.095 0.000 1.877 81 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 81 A C 1.963 179.529 177.584 -0.031 0.000 1.186 81 A CA 1.290 53.292 52.037 -0.057 0.000 0.620 81 A CB -0.846 18.114 19.000 -0.066 0.000 0.822 81 A HN 0.489 nan 8.150 nan 0.000 0.443 82 L N -0.977 120.239 121.223 -0.012 0.000 2.554 82 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 82 L C 1.649 178.527 176.870 0.014 0.000 1.137 82 L CA 0.467 55.322 54.840 0.024 0.000 0.863 82 L CB -0.585 41.524 42.059 0.084 0.000 0.985 82 L HN 0.596 nan 8.230 nan 0.000 0.451 83 G N 0.929 109.717 108.800 -0.020 0.000 2.198 83 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 83 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 83 G C 0.691 175.581 174.900 -0.016 0.000 1.025 83 G CA 0.499 45.582 45.100 -0.029 0.000 0.769 83 G HN 0.390 nan 8.290 nan 0.000 0.507 84 V N -2.989 116.923 119.914 -0.003 0.000 3.342 84 V HA 0.467 4.586 4.120 -0.000 0.000 0.322 84 V C 1.713 177.791 176.094 -0.026 0.000 1.370 84 V CA 1.106 63.409 62.300 0.004 0.000 1.170 84 V CB 0.136 31.983 31.823 0.040 0.000 1.101 84 V HN 0.336 nan 8.190 nan 0.000 0.442 85 E N 1.166 121.317 120.200 -0.082 0.000 2.108 85 E HA -0.246 4.104 4.350 -0.000 0.000 0.203 85 E C 1.699 178.362 176.600 0.104 0.000 1.022 85 E CA 2.343 58.698 56.400 -0.074 0.000 0.823 85 E CB -0.212 29.402 29.700 -0.143 0.000 0.744 85 E HN 0.689 nan 8.360 nan 0.000 0.456 86 D N 0.226 120.671 120.400 0.075 0.000 2.178 86 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 86 D C 1.661 178.010 176.300 0.082 0.000 0.974 86 D CA 0.944 55.004 54.000 0.100 0.000 0.841 86 D CB -0.083 40.758 40.800 0.069 0.000 0.953 86 D HN 0.198 nan 8.370 nan 0.000 0.478 87 K N 0.496 120.917 120.400 0.034 0.000 2.057 87 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 87 K C 2.213 178.792 176.600 -0.036 0.000 1.050 87 K CA 1.038 57.323 56.287 -0.003 0.000 0.935 87 K CB 0.153 32.633 32.500 -0.032 0.000 0.715 87 K HN 0.143 nan 8.250 nan 0.000 0.439 88 V N -2.494 117.381 119.914 -0.065 0.000 3.307 88 V HA 0.012 4.132 4.120 -0.000 0.000 0.253 88 V C 1.793 177.916 176.094 0.048 0.000 1.149 88 V CA 0.710 62.918 62.300 -0.152 0.000 1.112 88 V CB -0.040 31.481 31.823 -0.504 0.000 0.777 88 V HN 0.058 nan 8.190 nan 0.000 0.464 89 T N 1.725 116.453 114.554 0.290 0.000 2.544 89 T HA -0.241 4.109 4.350 -0.000 0.000 0.264 89 T C 1.941 176.892 174.700 0.419 0.000 1.096 89 T CA 2.662 65.061 62.100 0.497 0.000 1.181 89 T CB -0.533 68.671 68.868 0.559 0.000 0.864 89 T HN 0.346 nan 8.240 nan 0.000 0.415 90 V N 2.524 122.648 119.914 0.349 0.000 2.252 90 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 90 V C -0.489 175.751 176.094 0.244 0.000 1.056 90 V CA 2.112 64.624 62.300 0.354 0.000 1.022 90 V CB -1.481 30.483 31.823 0.236 0.000 0.641 90 V HN 0.408 nan 8.190 nan 0.000 0.445 91 P HA -0.162 nan 4.420 nan 0.000 0.216 91 P C 1.923 179.171 177.300 -0.087 0.000 1.153 91 P CA 1.499 64.597 63.100 -0.002 0.000 0.858 91 P CB -0.055 31.603 31.700 -0.070 0.000 0.789 92 L N -2.900 118.194 121.223 -0.214 0.000 2.046 92 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 92 L C 2.361 179.002 176.870 -0.382 0.000 1.077 92 L CA 1.432 55.954 54.840 -0.531 0.000 0.747 92 L CB -0.829 40.484 42.059 -1.244 0.000 0.896 92 L HN -0.073 nan 8.230 nan 0.000 0.432 93 F N 0.640 120.540 119.950 -0.083 0.000 2.075 93 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 93 F C 2.646 178.250 175.800 -0.326 0.000 1.113 93 F CA 1.568 59.527 58.000 -0.068 0.000 1.218 93 F CB -0.385 38.707 39.000 0.154 0.000 0.984 93 F HN 0.091 nan 8.300 nan 0.000 0.472 94 E N -0.513 119.713 120.200 0.043 0.000 2.106 94 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 94 E C 2.574 179.138 176.600 -0.059 0.000 0.984 94 E CA 0.962 57.352 56.400 -0.018 0.000 0.806 94 E CB -0.687 29.076 29.700 0.105 0.000 0.750 94 E HN 0.484 nan 8.360 nan 0.000 0.458 95 G N 1.203 109.957 108.800 -0.076 0.000 2.421 95 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 95 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 95 G C 1.766 176.605 174.900 -0.101 0.000 1.171 95 G CA 0.780 45.827 45.100 -0.088 0.000 0.775 95 G HN 0.109 nan 8.290 nan 0.000 0.543 96 V N 0.324 120.144 119.914 -0.156 0.000 2.283 96 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 96 V C 2.796 178.849 176.094 -0.069 0.000 1.039 96 V CA 2.203 64.414 62.300 -0.147 0.000 1.016 96 V CB -0.440 31.206 31.823 -0.296 0.000 0.650 96 V HN 0.428 nan 8.190 nan 0.000 0.449 97 Q N -0.652 119.079 119.800 -0.115 0.000 2.324 97 Q HA -0.003 4.337 4.340 -0.000 0.000 0.207 97 Q C 2.159 178.113 176.000 -0.077 0.000 0.928 97 Q CA 0.585 56.333 55.803 -0.093 0.000 0.890 97 Q CB 0.194 28.823 28.738 -0.182 0.000 1.001 97 Q HN 0.533 nan 8.270 nan 0.000 0.517 98 K N 0.966 121.299 120.400 -0.111 0.000 2.017 98 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 98 K C 2.192 178.804 176.600 0.020 0.000 1.035 98 K CA 1.747 58.036 56.287 0.004 0.000 0.947 98 K CB 0.004 32.553 32.500 0.081 0.000 0.749 98 K HN 0.187 nan 8.250 nan 0.000 0.443 99 T N -1.153 113.407 114.554 0.009 0.000 3.067 99 T HA -0.004 4.346 4.350 -0.000 0.000 0.261 99 T C 0.251 174.954 174.700 0.004 0.000 1.110 99 T CA 0.346 62.453 62.100 0.011 0.000 1.113 99 T CB -0.142 68.730 68.868 0.007 0.000 0.917 99 T HN 0.413 nan 8.240 nan 0.000 0.499 100 Q N 0.956 120.754 119.800 -0.003 0.000 2.453 100 Q HA -0.182 4.158 4.340 -0.000 0.000 0.294 100 Q C 0.772 176.773 176.000 0.000 0.000 1.295 100 Q CA 0.940 56.747 55.803 0.005 0.000 0.853 100 Q CB -2.596 26.156 28.738 0.022 0.000 1.193 100 Q HN 0.897 nan 8.270 nan 0.000 0.461 101 T N -3.604 110.941 114.554 -0.016 0.000 3.060 101 T HA 0.311 4.661 4.350 -0.000 0.000 0.249 101 T C 0.711 175.394 174.700 -0.028 0.000 1.079 101 T CA -0.112 61.977 62.100 -0.019 0.000 1.013 101 T CB 0.299 69.153 68.868 -0.024 0.000 0.975 101 T HN 0.345 nan 8.240 nan 0.000 0.518 102 I N 2.725 123.272 120.570 -0.039 0.000 2.287 102 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 102 I C 0.971 177.085 176.117 -0.006 0.000 1.069 102 I CA -0.699 60.572 61.300 -0.048 0.000 1.237 102 I CB 0.859 38.797 38.000 -0.104 0.000 1.418 102 I HN 0.103 nan 8.210 nan 0.000 0.481 103 R N 3.411 123.917 120.500 0.010 0.000 2.509 103 R HA 0.243 4.583 4.340 -0.000 0.000 0.297 103 R C 0.128 176.456 176.300 0.046 0.000 0.951 103 R CA 0.035 56.161 56.100 0.044 0.000 1.103 103 R CB 0.726 31.045 30.300 0.032 0.000 1.283 103 R HN 0.661 nan 8.270 nan 0.000 0.534 104 S N -1.468 114.244 115.700 0.021 0.000 2.643 104 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 104 S C 0.688 175.287 174.600 -0.002 0.000 1.166 104 S CA -0.341 57.870 58.200 0.019 0.000 0.815 104 S CB 1.474 64.674 63.200 0.000 0.000 1.139 104 S HN -0.040 nan 8.310 nan 0.000 0.472 105 A N 1.706 124.521 122.820 -0.008 0.000 1.892 105 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 105 A C 2.235 179.754 177.584 -0.108 0.000 1.188 105 A CA 2.547 54.555 52.037 -0.048 0.000 0.631 105 A CB -1.837 17.106 19.000 -0.095 0.000 0.822 105 A HN 1.000 nan 8.150 nan 0.000 0.447 106 S N 0.476 116.111 115.700 -0.108 0.000 2.389 106 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 106 S C 1.644 176.173 174.600 -0.118 0.000 1.048 106 S CA 1.657 59.782 58.200 -0.124 0.000 1.117 106 S CB -0.707 62.439 63.200 -0.089 0.000 1.020 106 S HN 0.657 nan 8.310 nan 0.000 0.430 107 D N 1.168 121.519 120.400 -0.081 0.000 2.172 107 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 107 D C 1.794 178.046 176.300 -0.081 0.000 0.999 107 D CA 0.995 54.951 54.000 -0.074 0.000 0.856 107 D CB -0.464 40.304 40.800 -0.053 0.000 0.934 107 D HN 0.402 nan 8.370 nan 0.000 0.453 108 I N 0.293 120.822 120.570 -0.069 0.000 2.394 108 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 108 I C 2.567 178.664 176.117 -0.033 0.000 1.136 108 I CA 0.672 61.964 61.300 -0.013 0.000 1.425 108 I CB -0.094 37.941 38.000 0.058 0.000 1.079 108 I HN -0.109 nan 8.210 nan 0.000 0.425 109 R N 0.952 121.303 120.500 -0.249 0.000 2.073 109 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 109 R C 1.785 177.893 176.300 -0.321 0.000 1.120 109 R CA 1.681 57.427 56.100 -0.589 0.000 0.967 109 R CB -0.125 29.828 30.300 -0.578 0.000 0.862 109 R HN 0.222 nan 8.270 nan 0.000 0.436 110 D N 0.028 120.316 120.400 -0.186 0.000 2.182 110 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 110 D C 1.871 178.113 176.300 -0.096 0.000 0.986 110 D CA 1.128 55.055 54.000 -0.122 0.000 0.847 110 D CB -0.090 40.655 40.800 -0.092 0.000 0.942 110 D HN 0.116 nan 8.370 nan 0.000 0.467 111 V N 0.457 120.321 119.914 -0.083 0.000 2.295 111 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 111 V C 2.136 178.140 176.094 -0.150 0.000 1.049 111 V CA 1.299 63.530 62.300 -0.115 0.000 1.024 111 V CB -0.604 31.126 31.823 -0.155 0.000 0.648 111 V HN 0.057 nan 8.190 nan 0.000 0.447 112 F N -0.188 119.642 119.950 -0.200 0.000 2.126 112 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 112 F C 2.239 177.975 175.800 -0.108 0.000 1.096 112 F CA 1.617 59.537 58.000 -0.134 0.000 1.255 112 F CB -0.620 38.270 39.000 -0.184 0.000 0.997 112 F HN 0.042 nan 8.300 nan 0.000 0.479 113 I N -0.118 120.457 120.570 0.009 0.000 2.264 113 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 113 I C 2.152 178.260 176.117 -0.015 0.000 1.111 113 I CA 1.307 62.602 61.300 -0.008 0.000 1.382 113 I CB -0.474 37.496 38.000 -0.051 0.000 1.060 113 I HN 0.223 nan 8.210 nan 0.000 0.418 114 N N 0.858 119.534 118.700 -0.041 0.000 2.331 114 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 114 N C 1.767 177.253 175.510 -0.040 0.000 1.019 114 N CA 1.213 54.239 53.050 -0.040 0.000 0.881 114 N CB 0.036 38.493 38.487 -0.050 0.000 0.972 114 N HN 0.296 nan 8.380 nan 0.000 0.435 115 A N 0.230 123.013 122.820 -0.061 0.000 2.209 115 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 115 A C 1.612 179.185 177.584 -0.018 0.000 1.158 115 A CA 1.402 53.400 52.037 -0.064 0.000 0.742 115 A CB -0.204 18.709 19.000 -0.145 0.000 0.790 115 A HN 0.384 nan 8.150 nan 0.000 0.472 116 G N -1.860 106.942 108.800 0.004 0.000 2.284 116 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 116 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 116 G C -0.006 174.925 174.900 0.053 0.000 0.998 116 G CA -0.097 45.017 45.100 0.023 0.000 0.651 116 G HN 0.310 nan 8.290 nan 0.000 0.489 117 I N 2.446 123.071 120.570 0.091 0.000 2.588 117 I HA 0.299 4.469 4.170 -0.000 0.000 0.283 117 I C 0.893 177.077 176.117 0.113 0.000 1.119 117 I CA -0.070 61.314 61.300 0.139 0.000 1.419 117 I CB 0.897 39.059 38.000 0.270 0.000 1.394 117 I HN 0.037 nan 8.210 nan 0.000 0.562 118 K N 4.483 124.941 120.400 0.097 0.000 2.350 118 K HA 0.189 4.509 4.320 -0.000 0.000 0.279 118 K C 1.305 177.962 176.600 0.094 0.000 1.027 118 K CA 0.225 56.555 56.287 0.072 0.000 0.969 118 K CB 0.583 33.116 32.500 0.055 0.000 0.954 118 K HN 0.851 nan 8.250 nan 0.000 0.474 119 G N 3.450 112.286 108.800 0.060 0.000 2.672 119 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 119 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 119 G C 1.223 176.178 174.900 0.091 0.000 1.238 119 G CA 1.488 46.624 45.100 0.059 0.000 0.791 119 G HN 0.931 nan 8.290 nan 0.000 0.606 120 E N 0.398 120.630 120.200 0.054 0.000 2.108 120 E HA -0.313 4.037 4.350 -0.000 0.000 0.203 120 E C 2.182 178.817 176.600 0.058 0.000 1.022 120 E CA 1.752 58.178 56.400 0.045 0.000 0.823 120 E CB -0.519 29.198 29.700 0.029 0.000 0.744 120 E HN 0.671 nan 8.360 nan 0.000 0.456 121 E N -0.116 120.129 120.200 0.075 0.000 2.152 121 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 121 E C 1.955 178.604 176.600 0.082 0.000 0.983 121 E CA 0.797 57.239 56.400 0.070 0.000 0.818 121 E CB -0.258 29.486 29.700 0.073 0.000 0.758 121 E HN 0.493 nan 8.360 nan 0.000 0.467 122 Y N 1.782 122.084 120.300 0.004 0.000 2.145 122 Y HA -0.231 4.318 4.550 -0.000 0.000 0.286 122 Y C 1.700 177.587 175.900 -0.022 0.000 1.145 122 Y CA 2.193 60.277 58.100 -0.026 0.000 1.148 122 Y CB -0.064 38.364 38.460 -0.054 0.000 0.981 122 Y HN 0.084 nan 8.280 nan 0.000 0.507 123 D N 0.277 120.713 120.400 0.060 0.000 2.144 123 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 123 D C 2.257 178.542 176.300 -0.025 0.000 0.984 123 D CA 1.308 55.294 54.000 -0.024 0.000 0.834 123 D CB -0.492 40.313 40.800 0.009 0.000 0.955 123 D HN 0.518 nan 8.370 nan 0.000 0.465 124 A N 1.551 124.362 122.820 -0.014 0.000 1.858 124 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 124 A C 2.405 179.970 177.584 -0.033 0.000 1.190 124 A CA 2.299 54.330 52.037 -0.011 0.000 0.617 124 A CB -0.865 18.136 19.000 0.002 0.000 0.827 124 A HN 0.230 nan 8.150 nan 0.000 0.443 125 A N -1.173 121.606 122.820 -0.069 0.000 1.892 125 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 125 A C 2.125 179.628 177.584 -0.135 0.000 1.188 125 A CA 1.632 53.603 52.037 -0.109 0.000 0.631 125 A CB -1.161 17.750 19.000 -0.148 0.000 0.822 125 A HN 0.862 nan 8.150 nan 0.000 0.447 126 W N 1.195 122.241 121.300 -0.423 0.000 2.305 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.308 126 W C 0.897 177.259 176.519 -0.262 0.000 1.226 126 W CA 2.078 59.177 57.345 -0.410 0.000 1.253 126 W CB -0.320 28.854 29.460 -0.475 0.000 1.146 126 W HN 0.423 nan 8.180 nan 0.000 0.507 127 N N 0.864 119.587 118.700 0.037 0.000 2.322 127 N HA -0.056 4.684 4.740 -0.000 0.000 0.194 127 N C 0.619 176.019 175.510 -0.183 0.000 1.126 127 N CA 0.682 53.693 53.050 -0.065 0.000 0.845 127 N CB 0.190 38.676 38.487 -0.003 0.000 0.976 127 N HN -0.016 nan 8.380 nan 0.000 0.475 128 S N -0.441 115.166 115.700 -0.154 0.000 2.608 128 S HA 0.184 4.654 4.470 -0.000 0.000 0.261 128 S C 1.022 175.506 174.600 -0.193 0.000 1.314 128 S CA -0.414 57.715 58.200 -0.117 0.000 0.992 128 S CB 0.370 63.538 63.200 -0.052 0.000 0.935 128 S HN 0.028 nan 8.310 nan 0.000 0.564 129 F N 0.118 120.029 119.950 -0.065 0.000 2.367 129 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 129 F C 2.332 178.087 175.800 -0.076 0.000 1.094 129 F CA 0.435 58.396 58.000 -0.066 0.000 1.409 129 F CB -0.415 38.557 39.000 -0.047 0.000 1.064 129 F HN 0.375 nan 8.300 nan 0.000 0.528 130 V N -1.000 118.972 119.914 0.098 0.000 2.358 130 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 130 V C 2.239 178.304 176.094 -0.048 0.000 1.047 130 V CA 1.452 63.765 62.300 0.022 0.000 1.035 130 V CB -0.728 31.098 31.823 0.004 0.000 0.658 130 V HN 0.129 nan 8.190 nan 0.000 0.452 131 V N -0.499 119.351 119.914 -0.107 0.000 2.307 131 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 131 V C 2.496 178.467 176.094 -0.205 0.000 1.045 131 V CA 2.067 64.253 62.300 -0.190 0.000 1.024 131 V CB -0.579 31.071 31.823 -0.288 0.000 0.651 131 V HN 0.442 nan 8.190 nan 0.000 0.449 132 K N 0.519 120.799 120.400 -0.199 0.000 2.020 132 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 132 K C 2.552 179.088 176.600 -0.107 0.000 1.050 132 K CA 1.936 58.114 56.287 -0.181 0.000 0.929 132 K CB -0.710 31.681 32.500 -0.182 0.000 0.714 132 K HN 0.478 nan 8.250 nan 0.000 0.443 133 S N -0.159 115.511 115.700 -0.049 0.000 2.356 133 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 133 S C 1.862 176.422 174.600 -0.067 0.000 1.032 133 S CA 0.985 59.167 58.200 -0.030 0.000 1.005 133 S CB -0.349 62.856 63.200 0.008 0.000 0.867 133 S HN 0.198 nan 8.310 nan 0.000 0.449 134 L N 1.723 122.897 121.223 -0.081 0.000 2.079 134 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 134 L C 2.618 179.403 176.870 -0.141 0.000 1.081 134 L CA 1.289 56.069 54.840 -0.100 0.000 0.752 134 L CB -1.306 40.700 42.059 -0.088 0.000 0.896 134 L HN 0.260 nan 8.230 nan 0.000 0.433 135 V N -0.395 119.433 119.914 -0.143 0.000 2.261 135 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 135 V C 2.739 178.755 176.094 -0.130 0.000 1.047 135 V CA 1.660 63.873 62.300 -0.145 0.000 1.015 135 V CB -1.167 30.556 31.823 -0.167 0.000 0.642 135 V HN 0.525 nan 8.190 nan 0.000 0.446 136 A N -0.949 121.807 122.820 -0.106 0.000 1.917 136 A HA -0.372 3.948 4.320 -0.000 0.000 0.219 136 A C 2.245 179.773 177.584 -0.093 0.000 1.182 136 A CA 2.514 54.504 52.037 -0.079 0.000 0.633 136 A CB -0.661 18.307 19.000 -0.054 0.000 0.819 136 A HN 0.641 nan 8.150 nan 0.000 0.448 137 Q N -0.792 118.933 119.800 -0.125 0.000 2.061 137 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 137 Q C 2.306 178.125 176.000 -0.302 0.000 0.984 137 Q CA 1.970 57.675 55.803 -0.162 0.000 0.846 137 Q CB -0.178 28.465 28.738 -0.160 0.000 0.902 137 Q HN 0.820 nan 8.270 nan 0.000 0.421 138 Q N -0.043 119.494 119.800 -0.438 0.000 2.084 138 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 138 Q C 1.979 177.902 176.000 -0.129 0.000 0.978 138 Q CA 1.583 57.063 55.803 -0.539 0.000 0.844 138 Q CB -0.025 28.500 28.738 -0.356 0.000 0.898 138 Q HN 0.471 nan 8.270 nan 0.000 0.426 139 E N 0.927 121.081 120.200 -0.077 0.000 2.051 139 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 139 E C 1.981 178.599 176.600 0.031 0.000 0.991 139 E CA 0.963 57.361 56.400 -0.003 0.000 0.799 139 E CB -0.048 29.641 29.700 -0.019 0.000 0.748 139 E HN 0.194 nan 8.360 nan 0.000 0.449 140 K N 0.996 121.398 120.400 0.004 0.000 2.009 140 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 140 K C 2.211 178.850 176.600 0.065 0.000 1.049 140 K CA 1.356 57.657 56.287 0.023 0.000 0.929 140 K CB -0.188 32.316 32.500 0.006 0.000 0.714 140 K HN 0.082 nan 8.250 nan 0.000 0.440 141 A N 1.196 124.085 122.820 0.115 0.000 1.892 141 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 141 A C 2.399 180.144 177.584 0.267 0.000 1.188 141 A CA 2.285 54.472 52.037 0.251 0.000 0.631 141 A CB -1.099 18.166 19.000 0.442 0.000 0.822 141 A HN 0.559 nan 8.150 nan 0.000 0.447 142 A N -0.405 122.601 122.820 0.310 0.000 1.908 142 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 142 A C 2.505 180.059 177.584 -0.049 0.000 1.181 142 A CA 2.446 54.497 52.037 0.023 0.000 0.627 142 A CB -0.993 18.099 19.000 0.154 0.000 0.818 142 A HN 1.129 nan 8.150 nan 0.000 0.445 143 A N -0.157 122.677 122.820 0.023 0.000 1.872 143 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 143 A C 1.762 179.325 177.584 -0.034 0.000 1.187 143 A CA 1.641 53.677 52.037 -0.001 0.000 0.614 143 A CB -0.583 18.428 19.000 0.018 0.000 0.826 143 A HN 0.442 nan 8.150 nan 0.000 0.442 144 D N 0.016 120.402 120.400 -0.024 0.000 2.149 144 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 144 D C 1.861 178.106 176.300 -0.092 0.000 1.001 144 D CA 2.092 56.068 54.000 -0.040 0.000 0.849 144 D CB -0.555 40.235 40.800 -0.016 0.000 0.939 144 D HN 0.502 nan 8.370 nan 0.000 0.449 145 V N -1.774 118.031 119.914 -0.183 0.000 3.620 145 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 145 V C 0.174 176.157 176.094 -0.184 0.000 1.288 145 V CA -0.067 62.052 62.300 -0.301 0.000 1.178 145 V CB -1.080 30.240 31.823 -0.839 0.000 0.986 145 V HN 0.130 nan 8.190 nan 0.000 0.431 146 Q N -0.176 119.555 119.800 -0.116 0.000 2.423 146 Q HA -0.217 4.122 4.340 -0.000 0.000 0.332 146 Q C -0.048 175.908 176.000 -0.075 0.000 1.355 146 Q CA 0.722 56.482 55.803 -0.072 0.000 0.947 146 Q CB -1.377 27.338 28.738 -0.037 0.000 1.189 146 Q HN 0.728 nan 8.270 nan 0.000 0.418 147 L N 0.357 121.505 121.223 -0.125 0.000 2.513 147 L HA -0.042 4.298 4.340 -0.000 0.000 0.272 147 L C 1.210 177.986 176.870 -0.156 0.000 1.187 147 L CA 0.920 55.698 54.840 -0.103 0.000 0.895 147 L CB 0.545 42.485 42.059 -0.199 0.000 1.147 147 L HN 0.197 nan 8.230 nan 0.000 0.483 148 R N 3.414 123.832 120.500 -0.135 0.000 2.103 148 R HA 0.281 4.621 4.340 -0.000 0.000 0.212 148 R C 0.692 176.792 176.300 -0.333 0.000 1.107 148 R CA 0.657 56.618 56.100 -0.232 0.000 1.025 148 R CB -0.275 29.956 30.300 -0.115 0.000 0.929 148 R HN 0.799 nan 8.270 nan 0.000 0.456 149 G N -0.300 108.420 108.800 -0.133 0.000 2.557 149 G HA2 0.212 4.172 3.960 -0.000 0.000 0.292 149 G HA3 0.212 4.172 3.960 -0.000 0.000 0.292 149 G C 0.632 175.640 174.900 0.180 0.000 1.237 149 G CA -0.575 44.503 45.100 -0.037 0.000 0.978 149 G HN 0.007 nan 8.290 nan 0.000 0.498 150 V N -0.281 119.806 119.914 0.288 0.000 2.809 150 V HA 0.364 4.484 4.120 -0.000 0.000 0.256 150 V C 1.322 177.576 176.094 0.266 0.000 1.080 150 V CA 1.924 64.474 62.300 0.417 0.000 1.102 150 V CB -0.551 31.419 31.823 0.245 0.000 0.705 150 V HN 0.931 nan 8.190 nan 0.000 0.475 151 A N -1.045 121.927 122.820 0.253 0.000 2.498 151 A HA 0.954 5.274 4.320 -0.000 0.000 0.298 151 A C -0.623 177.131 177.584 0.284 0.000 1.075 151 A CA 0.083 52.279 52.037 0.264 0.000 0.714 151 A CB 1.972 21.076 19.000 0.173 0.000 1.299 151 A HN 1.172 nan 8.150 nan 0.000 0.407 152 A N 0.634 123.656 122.820 0.337 0.000 2.549 152 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 152 A C -1.265 176.490 177.584 0.285 0.000 0.983 152 A CA 0.163 52.337 52.037 0.228 0.000 0.654 152 A CB 0.442 19.545 19.000 0.171 0.000 1.319 152 A HN 1.989 nan 8.150 nan 0.000 0.428 153 M N 1.536 121.146 119.600 0.017 0.000 2.267 153 M HA 0.766 5.246 4.480 -0.000 0.000 0.289 153 M C -2.170 174.036 176.300 -0.156 0.000 1.043 153 M CA -0.396 54.980 55.300 0.127 0.000 0.928 153 M CB 0.966 33.713 32.600 0.245 0.000 1.613 153 M HN 0.607 nan 8.290 nan 0.000 0.450 154 F N 3.517 123.604 119.950 0.229 0.000 2.492 154 F HA 0.719 5.245 4.527 -0.000 0.000 0.327 154 F C -0.406 175.459 175.800 0.107 0.000 1.079 154 F CA -0.867 57.234 58.000 0.169 0.000 0.967 154 F CB 1.956 41.067 39.000 0.184 0.000 1.169 154 F HN 0.186 nan 8.300 nan 0.000 0.472 155 V N 2.999 123.060 119.914 0.244 0.000 2.444 155 V HA 0.297 4.417 4.120 -0.000 0.000 0.294 155 V C -0.267 175.863 176.094 0.060 0.000 1.022 155 V CA -1.114 61.272 62.300 0.143 0.000 0.850 155 V CB 1.260 33.158 31.823 0.125 0.000 0.992 155 V HN 0.861 nan 8.190 nan 0.000 0.426 156 N N 3.819 122.537 118.700 0.031 0.000 2.714 156 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 156 N C 1.290 176.756 175.510 -0.073 0.000 1.117 156 N CA 1.414 54.443 53.050 -0.035 0.000 0.719 156 N CB -1.096 37.347 38.487 -0.072 0.000 1.081 156 N HN 1.516 nan 8.380 nan 0.000 0.557 157 G N -0.811 107.989 108.800 -0.000 0.000 2.200 157 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.268 157 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.268 157 G C 1.003 175.858 174.900 -0.076 0.000 0.986 157 G CA 1.501 46.593 45.100 -0.012 0.000 0.677 157 G HN 0.578 nan 8.290 nan 0.000 0.532 158 K N -1.537 118.720 120.400 -0.238 0.000 2.266 158 K HA 0.284 4.604 4.320 -0.000 0.000 0.209 158 K C 0.435 176.810 176.600 -0.377 0.000 1.065 158 K CA 0.516 56.511 56.287 -0.487 0.000 0.946 158 K CB 0.300 32.136 32.500 -1.106 0.000 1.069 158 K HN 0.363 nan 8.250 nan 0.000 0.472 159 Y N 1.007 121.390 120.300 0.138 0.000 2.453 159 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 159 Y C -0.225 175.763 175.900 0.146 0.000 1.186 159 Y CA -1.110 57.079 58.100 0.149 0.000 1.200 159 Y CB 0.950 39.419 38.460 0.014 0.000 1.247 159 Y HN -0.048 nan 8.280 nan 0.000 0.482 160 Q N 2.389 122.337 119.800 0.247 0.000 2.290 160 Q HA 0.367 4.707 4.340 -0.000 0.000 0.269 160 Q C -1.583 174.416 176.000 -0.002 0.000 1.016 160 Q CA -0.773 54.973 55.803 -0.094 0.000 0.754 160 Q CB 1.127 29.744 28.738 -0.202 0.000 1.247 160 Q HN 0.651 nan 8.270 nan 0.000 0.451 161 L N 3.491 124.674 121.223 -0.067 0.000 2.525 161 L HA 0.036 4.376 4.340 -0.000 0.000 0.278 161 L C 0.132 177.025 176.870 0.039 0.000 1.218 161 L CA 0.783 55.604 54.840 -0.032 0.000 0.878 161 L CB -0.047 41.938 42.059 -0.123 0.000 1.127 161 L HN 0.733 nan 8.230 nan 0.000 0.492 162 N N 5.616 124.361 118.700 0.075 0.000 2.851 162 N HA 0.266 5.006 4.740 -0.000 0.000 0.248 162 N C -1.589 174.017 175.510 0.159 0.000 1.221 162 N CA -1.751 51.360 53.050 0.101 0.000 0.847 162 N CB 1.121 39.647 38.487 0.066 0.000 1.150 162 N HN 0.241 nan 8.380 nan 0.000 0.507 163 P HA -0.170 nan 4.420 nan 0.000 0.222 163 P C 0.424 177.925 177.300 0.334 0.000 1.147 163 P CA 1.133 64.506 63.100 0.455 0.000 0.790 163 P CB 0.442 32.540 31.700 0.664 0.000 0.780 164 Q N -0.442 119.467 119.800 0.182 0.000 2.488 164 Q HA 0.060 4.399 4.340 -0.000 0.000 0.211 164 Q C 1.586 177.649 176.000 0.105 0.000 0.967 164 Q CA 0.928 56.797 55.803 0.110 0.000 0.926 164 Q CB -0.337 28.436 28.738 0.057 0.000 0.992 164 Q HN 0.266 nan 8.270 nan 0.000 0.506 165 G N 0.091 108.966 108.800 0.125 0.000 4.433 165 G HA2 0.454 4.414 3.960 -0.000 0.000 0.304 165 G HA3 0.454 4.414 3.960 -0.000 0.000 0.304 165 G C -0.337 174.636 174.900 0.121 0.000 1.254 165 G CA -0.255 44.902 45.100 0.095 0.000 0.999 165 G HN 0.007 nan 8.290 nan 0.000 0.576 166 M N -0.363 119.345 119.600 0.180 0.000 2.619 166 M HA 0.268 4.748 4.480 -0.000 0.000 0.297 166 M C -1.335 175.098 176.300 0.221 0.000 1.229 166 M CA -0.870 54.550 55.300 0.200 0.000 0.860 166 M CB 2.671 35.418 32.600 0.244 0.000 1.741 166 M HN 0.033 nan 8.290 nan 0.000 0.462 167 D N 1.105 121.611 120.400 0.178 0.000 2.385 167 D HA 0.033 4.673 4.640 -0.000 0.000 0.260 167 D C 0.937 177.366 176.300 0.215 0.000 1.326 167 D CA 0.385 54.474 54.000 0.149 0.000 1.023 167 D CB 0.601 41.459 40.800 0.097 0.000 1.083 167 D HN 0.617 nan 8.370 nan 0.000 0.517 168 T N -0.639 114.011 114.554 0.160 0.000 3.100 168 T HA -0.098 4.252 4.350 -0.000 0.000 0.253 168 T C 2.002 176.721 174.700 0.032 0.000 1.118 168 T CA 0.418 62.565 62.100 0.079 0.000 1.058 168 T CB -0.171 68.678 68.868 -0.031 0.000 0.953 168 T HN 0.313 nan 8.240 nan 0.000 0.515 169 S N 1.904 117.632 115.700 0.046 0.000 2.383 169 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 169 S C 1.007 175.624 174.600 0.028 0.000 1.030 169 S CA 0.732 58.948 58.200 0.027 0.000 1.002 169 S CB -0.580 62.637 63.200 0.027 0.000 0.829 169 S HN 0.588 nan 8.310 nan 0.000 0.467 170 N N -0.350 118.381 118.700 0.052 0.000 2.448 170 N HA 0.351 5.091 4.740 -0.000 0.000 0.279 170 N C 0.139 175.703 175.510 0.089 0.000 1.025 170 N CA -0.415 52.666 53.050 0.051 0.000 0.898 170 N CB 1.541 40.055 38.487 0.044 0.000 1.303 170 N HN 0.058 nan 8.380 nan 0.000 0.495 171 M N 2.053 121.694 119.600 0.068 0.000 2.149 171 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 171 M C 1.061 177.441 176.300 0.132 0.000 1.064 171 M CA 1.508 56.872 55.300 0.106 0.000 1.102 171 M CB -0.092 32.529 32.600 0.035 0.000 1.369 171 M HN 0.501 nan 8.290 nan 0.000 0.408 172 D N -0.913 119.532 120.400 0.075 0.000 2.218 172 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 172 D C 2.016 178.349 176.300 0.056 0.000 0.976 172 D CA 1.177 55.209 54.000 0.054 0.000 0.853 172 D CB -0.005 40.814 40.800 0.032 0.000 0.939 172 D HN 0.244 nan 8.370 nan 0.000 0.481 173 V N 0.689 120.650 119.914 0.078 0.000 2.379 173 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 173 V C 2.091 178.238 176.094 0.088 0.000 1.035 173 V CA 0.783 63.124 62.300 0.068 0.000 1.035 173 V CB -0.536 31.329 31.823 0.070 0.000 0.673 173 V HN 0.053 nan 8.190 nan 0.000 0.457 174 F N 1.194 121.152 119.950 0.014 0.000 2.065 174 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 174 F C 2.189 178.006 175.800 0.028 0.000 1.112 174 F CA 2.114 60.132 58.000 0.028 0.000 1.212 174 F CB -0.545 38.459 39.000 0.007 0.000 0.975 174 F HN -0.032 nan 8.300 nan 0.000 0.476 175 V N 0.785 120.686 119.914 -0.023 0.000 2.219 175 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 175 V C 2.566 178.586 176.094 -0.124 0.000 1.053 175 V CA 2.317 64.535 62.300 -0.137 0.000 1.009 175 V CB -1.020 30.783 31.823 -0.032 0.000 0.636 175 V HN 0.383 nan 8.190 nan 0.000 0.445 176 Q N -0.310 119.457 119.800 -0.055 0.000 2.077 176 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 176 Q C 2.267 178.242 176.000 -0.042 0.000 0.989 176 Q CA 2.247 58.031 55.803 -0.033 0.000 0.853 176 Q CB -0.554 28.177 28.738 -0.011 0.000 0.907 176 Q HN 0.772 nan 8.270 nan 0.000 0.418 177 Q N -0.590 119.174 119.800 -0.059 0.000 2.135 177 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 177 Q C 1.938 177.866 176.000 -0.120 0.000 0.981 177 Q CA 1.430 57.205 55.803 -0.047 0.000 0.856 177 Q CB -0.149 28.566 28.738 -0.038 0.000 0.902 177 Q HN 0.382 nan 8.270 nan 0.000 0.425 178 Y N -0.037 120.046 120.300 -0.361 0.000 2.109 178 Y HA -0.181 4.369 4.550 -0.000 0.000 0.285 178 Y C 2.118 177.884 175.900 -0.223 0.000 1.131 178 Y CA 1.707 59.573 58.100 -0.391 0.000 1.121 178 Y CB -0.624 37.423 38.460 -0.689 0.000 0.987 178 Y HN 0.193 nan 8.280 nan 0.000 0.495 179 A N 0.010 122.856 122.820 0.044 0.000 1.940 179 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 179 A C 1.951 179.499 177.584 -0.061 0.000 1.176 179 A CA 2.069 54.121 52.037 0.026 0.000 0.631 179 A CB -0.868 18.146 19.000 0.024 0.000 0.814 179 A HN 0.563 nan 8.150 nan 0.000 0.446 180 D N -0.407 119.952 120.400 -0.069 0.000 2.084 180 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 180 D C 2.065 178.256 176.300 -0.182 0.000 0.990 180 D CA 2.002 55.968 54.000 -0.055 0.000 0.826 180 D CB -0.792 40.032 40.800 0.040 0.000 0.971 180 D HN 0.405 nan 8.370 nan 0.000 0.453 181 T N 0.734 115.095 114.554 -0.322 0.000 2.822 181 T HA -0.111 4.238 4.350 -0.000 0.000 0.270 181 T C 2.176 176.654 174.700 -0.369 0.000 1.064 181 T CA 0.709 62.492 62.100 -0.529 0.000 1.131 181 T CB -0.268 68.320 68.868 -0.468 0.000 0.858 181 T HN -0.022 nan 8.240 nan 0.000 0.483 182 V N 1.443 121.182 119.914 -0.292 0.000 2.244 182 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 182 V C 2.514 178.520 176.094 -0.146 0.000 1.042 182 V CA 1.748 63.929 62.300 -0.198 0.000 1.006 182 V CB -0.590 31.165 31.823 -0.114 0.000 0.641 182 V HN 0.414 nan 8.190 nan 0.000 0.446 183 K N -0.512 119.827 120.400 -0.101 0.000 2.059 183 K HA -0.304 4.016 4.320 -0.000 0.000 0.212 183 K C 2.287 178.841 176.600 -0.078 0.000 1.050 183 K CA 2.457 58.706 56.287 -0.062 0.000 0.927 183 K CB -0.505 31.980 32.500 -0.024 0.000 0.714 183 K HN 0.530 nan 8.250 nan 0.000 0.447 184 Y N 1.311 121.464 120.300 -0.245 0.000 2.128 184 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 184 Y C 1.662 177.376 175.900 -0.311 0.000 1.154 184 Y CA 1.738 59.665 58.100 -0.290 0.000 1.149 184 Y CB -0.303 37.829 38.460 -0.546 0.000 0.976 184 Y HN 0.047 nan 8.280 nan 0.000 0.505 185 L N 0.352 121.225 121.223 -0.583 0.000 2.376 185 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 185 L C 1.950 178.658 176.870 -0.271 0.000 1.133 185 L CA 1.069 55.526 54.840 -0.639 0.000 0.816 185 L CB -0.642 41.121 42.059 -0.493 0.000 0.933 185 L HN 0.359 nan 8.230 nan 0.000 0.449 186 S N -0.240 115.348 115.700 -0.186 0.000 2.942 186 S HA 0.120 4.590 4.470 -0.000 0.000 0.244 186 S C 0.210 174.756 174.600 -0.089 0.000 1.011 186 S CA -0.489 57.660 58.200 -0.086 0.000 1.102 186 S CB -0.704 62.463 63.200 -0.056 0.000 0.812 186 S HN 0.597 nan 8.310 nan 0.000 0.486 187 E N 0.000 120.115 120.200 -0.141 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 187 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440