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 4tln_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.107 176.117 -0.016 0.000 1.063 1 I CA 0.000 61.249 61.300 -0.084 0.000 1.566 1 I CB 0.000 37.791 38.000 -0.348 0.000 1.214 2 T N 3.932 118.472 114.554 -0.023 0.000 2.749 2 T HA 0.707 5.057 4.350 -0.000 0.000 0.295 2 T C 0.137 174.841 174.700 0.006 0.000 0.936 2 T CA -0.067 62.035 62.100 0.004 0.000 1.060 2 T CB 1.105 69.973 68.868 0.001 0.000 0.904 2 T HN 0.870 nan 8.240 nan 0.000 0.500 3 G N 1.414 110.231 108.800 0.028 0.000 2.490 3 G HA2 0.511 4.471 3.960 -0.000 0.000 0.308 3 G HA3 0.511 4.471 3.960 -0.000 0.000 0.308 3 G C -1.063 173.881 174.900 0.072 0.000 1.286 3 G CA -0.618 44.502 45.100 0.034 0.000 0.825 3 G HN 0.583 nan 8.290 nan 0.000 0.479 4 T N 0.413 115.035 114.554 0.114 0.000 2.845 4 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 4 T C 0.449 175.244 174.700 0.159 0.000 0.980 4 T CA -0.108 62.077 62.100 0.140 0.000 1.071 4 T CB 0.350 69.322 68.868 0.173 0.000 0.941 4 T HN 0.569 nan 8.240 nan 0.000 0.487 5 S N 3.492 119.260 115.700 0.114 0.000 2.548 5 S HA 0.548 5.018 4.470 -0.000 0.000 0.277 5 S C 0.539 175.211 174.600 0.121 0.000 1.315 5 S CA -0.737 57.528 58.200 0.108 0.000 1.050 5 S CB 0.899 64.137 63.200 0.064 0.000 0.918 5 S HN 0.966 nan 8.310 nan 0.000 0.497 6 T N -1.298 113.342 114.554 0.144 0.000 2.647 6 T HA 0.724 5.074 4.350 -0.000 0.000 0.295 6 T C -1.001 173.768 174.700 0.114 0.000 1.126 6 T CA -0.768 61.414 62.100 0.136 0.000 1.040 6 T CB 0.806 69.794 68.868 0.201 0.000 1.472 6 T HN 0.312 nan 8.240 nan 0.000 0.500 7 V N 0.344 120.311 119.914 0.088 0.000 2.588 7 V HA 0.812 4.932 4.120 -0.000 0.000 0.304 7 V C 0.617 176.742 176.094 0.051 0.000 1.042 7 V CA -0.149 62.188 62.300 0.063 0.000 0.877 7 V CB 1.447 33.293 31.823 0.040 0.000 0.996 7 V HN 1.368 nan 8.190 nan 0.000 0.425 8 G N 2.595 111.429 108.800 0.058 0.000 3.013 8 G HA2 0.809 4.769 3.960 -0.000 0.000 0.278 8 G HA3 0.809 4.769 3.960 -0.000 0.000 0.278 8 G C -1.123 173.801 174.900 0.039 0.000 1.353 8 G CA -0.688 44.456 45.100 0.073 0.000 1.043 8 G HN 0.761 nan 8.290 nan 0.000 0.523 9 V N -1.275 118.654 119.914 0.026 0.000 2.735 9 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 9 V C 0.445 176.334 176.094 -0.342 0.000 1.061 9 V CA -0.129 62.116 62.300 -0.092 0.000 0.913 9 V CB 1.111 32.937 31.823 0.005 0.000 1.005 9 V HN 1.358 nan 8.190 nan 0.000 0.428 10 G N 1.922 110.428 108.800 -0.489 0.000 2.687 10 G HA2 0.708 4.667 3.960 -0.000 0.000 0.291 10 G HA3 0.708 4.667 3.960 -0.000 0.000 0.291 10 G C -1.801 172.791 174.900 -0.514 0.000 1.420 10 G CA -1.090 43.596 45.100 -0.689 0.000 0.796 10 G HN 0.719 nan 8.290 nan 0.000 0.485 11 R N -0.736 119.567 120.500 -0.328 0.000 2.514 11 R HA 0.638 4.977 4.340 -0.000 0.000 0.301 11 R C 0.672 176.895 176.300 -0.128 0.000 0.962 11 R CA 0.199 56.247 56.100 -0.087 0.000 0.882 11 R CB 1.415 31.790 30.300 0.124 0.000 1.143 11 R HN 0.846 nan 8.270 nan 0.000 0.452 12 G N 0.822 109.536 108.800 -0.143 0.000 2.535 12 G HA2 0.133 4.093 3.960 -0.000 0.000 0.282 12 G HA3 0.133 4.093 3.960 -0.000 0.000 0.282 12 G C 0.526 175.383 174.900 -0.072 0.000 1.350 12 G CA -0.574 44.430 45.100 -0.160 0.000 1.039 12 G HN 0.444 nan 8.290 nan 0.000 0.509 13 V N -0.400 119.483 119.914 -0.052 0.000 2.490 13 V HA -0.096 4.023 4.120 -0.000 0.000 0.250 13 V C 2.603 178.708 176.094 0.019 0.000 1.061 13 V CA 1.158 63.456 62.300 -0.004 0.000 1.064 13 V CB -0.375 31.453 31.823 0.009 0.000 0.670 13 V HN 0.358 nan 8.190 nan 0.000 0.461 14 L N 0.264 121.497 121.223 0.016 0.000 2.591 14 L HA 0.335 4.675 4.340 -0.000 0.000 0.228 14 L C 1.732 178.610 176.870 0.015 0.000 1.133 14 L CA 1.358 56.211 54.840 0.021 0.000 0.880 14 L CB -0.478 41.598 42.059 0.028 0.000 1.033 14 L HN 0.458 nan 8.230 nan 0.000 0.450 15 G N -0.672 108.135 108.800 0.012 0.000 2.141 15 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 15 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 15 G C -0.123 174.785 174.900 0.014 0.000 0.982 15 G CA 0.263 45.378 45.100 0.024 0.000 0.662 15 G HN 0.461 nan 8.290 nan 0.000 0.527 16 D N 0.037 120.427 120.400 -0.017 0.000 2.255 16 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 16 D C 0.193 176.451 176.300 -0.070 0.000 1.078 16 D CA -0.419 53.558 54.000 -0.039 0.000 0.896 16 D CB 1.310 42.072 40.800 -0.063 0.000 1.194 16 D HN 0.419 nan 8.370 nan 0.000 0.429 17 Q N 0.761 120.536 119.800 -0.042 0.000 2.230 17 Q HA 0.398 4.738 4.340 -0.000 0.000 0.253 17 Q C -0.708 175.211 176.000 -0.135 0.000 0.919 17 Q CA -0.675 55.104 55.803 -0.041 0.000 0.908 17 Q CB 0.989 29.774 28.738 0.078 0.000 1.245 17 Q HN 0.618 nan 8.270 nan 0.000 0.437 18 K N 1.549 121.831 120.400 -0.197 0.000 2.607 18 K HA 0.420 4.740 4.320 -0.000 0.000 0.287 18 K C -1.305 175.180 176.600 -0.191 0.000 0.996 18 K CA -1.039 55.098 56.287 -0.249 0.000 0.876 18 K CB 0.711 32.868 32.500 -0.571 0.000 1.496 18 K HN 0.420 nan 8.250 nan 0.000 0.415 19 N N 1.545 120.184 118.700 -0.101 0.000 2.498 19 N HA 0.509 5.248 4.740 -0.000 0.000 0.287 19 N C -0.302 175.227 175.510 0.030 0.000 1.097 19 N CA -0.438 52.599 53.050 -0.022 0.000 0.973 19 N CB 1.175 39.681 38.487 0.031 0.000 1.153 19 N HN 0.597 nan 8.380 nan 0.000 0.472 20 I N -1.783 118.793 120.570 0.010 0.000 2.894 20 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 20 I C -0.866 175.277 176.117 0.043 0.000 1.188 20 I CA -1.001 60.331 61.300 0.053 0.000 1.014 20 I CB 2.077 40.062 38.000 -0.026 0.000 1.242 20 I HN 0.192 nan 8.210 nan 0.000 0.430 21 N N 2.448 121.183 118.700 0.058 0.000 2.514 21 N HA 0.542 5.281 4.740 -0.000 0.000 0.277 21 N C -0.283 175.306 175.510 0.132 0.000 1.126 21 N CA -0.034 53.053 53.050 0.062 0.000 0.978 21 N CB 1.438 39.921 38.487 -0.008 0.000 1.106 21 N HN 0.828 nan 8.380 nan 0.000 0.461 22 T N -1.600 113.029 114.554 0.125 0.000 2.716 22 T HA 0.594 4.944 4.350 -0.000 0.000 0.286 22 T C -0.674 174.154 174.700 0.213 0.000 1.052 22 T CA -0.739 61.463 62.100 0.170 0.000 1.024 22 T CB 1.764 70.774 68.868 0.237 0.000 1.349 22 T HN 0.213 nan 8.240 nan 0.000 0.525 23 T N 1.326 116.051 114.554 0.284 0.000 2.921 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 23 T C -2.062 172.856 174.700 0.364 0.000 1.013 23 T CA -0.469 61.800 62.100 0.283 0.000 0.990 23 T CB 1.073 70.062 68.868 0.202 0.000 1.023 23 T HN 0.634 nan 8.240 nan 0.000 0.447 24 Y N 2.071 122.435 120.300 0.108 0.000 2.328 24 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 24 Y C -0.052 175.847 175.900 -0.003 0.000 1.008 24 Y CA -0.795 57.251 58.100 -0.089 0.000 1.129 24 Y CB 1.327 39.673 38.460 -0.191 0.000 1.185 24 Y HN 0.596 nan 8.280 nan 0.000 0.476 25 S N 4.686 120.082 115.700 -0.506 0.000 2.548 25 S HA 0.256 4.726 4.470 -0.000 0.000 0.168 25 S C 0.331 174.711 174.600 -0.368 0.000 1.068 25 S CA 0.299 58.273 58.200 -0.378 0.000 1.129 25 S CB -0.198 63.011 63.200 0.015 0.000 1.435 25 S HN 1.228 nan 8.310 nan 0.000 0.410 26 T N 1.926 116.051 114.554 -0.716 0.000 12.209 26 T HA -0.305 4.045 4.350 -0.000 0.000 0.417 26 T C 0.162 174.551 174.700 -0.518 0.000 1.458 26 T CA 2.030 63.828 62.100 -0.505 0.000 2.409 26 T CB -1.831 66.869 68.868 -0.280 0.000 2.842 26 T HN 0.607 nan 8.240 nan 0.000 0.841 27 Y N -0.113 119.993 120.300 -0.322 0.000 2.596 27 Y HA 0.697 5.247 4.550 -0.000 0.000 0.326 27 Y C 0.036 175.661 175.900 -0.459 0.000 1.167 27 Y CA -1.167 56.719 58.100 -0.357 0.000 1.246 27 Y CB 0.882 39.023 38.460 -0.531 0.000 1.347 27 Y HN 0.274 nan 8.280 nan 0.000 0.515 28 Y N 0.431 120.757 120.300 0.043 0.000 2.335 28 Y HA 0.357 4.906 4.550 -0.000 0.000 0.339 28 Y C -1.072 174.832 175.900 0.007 0.000 0.987 28 Y CA -0.824 57.368 58.100 0.154 0.000 1.140 28 Y CB 0.463 39.057 38.460 0.222 0.000 1.173 28 Y HN 0.361 nan 8.280 nan 0.000 0.486 29 Y N 2.621 123.136 120.300 0.358 0.000 2.387 29 Y HA 0.338 4.887 4.550 -0.000 0.000 0.330 29 Y C 0.133 176.109 175.900 0.126 0.000 1.133 29 Y CA -1.102 57.144 58.100 0.244 0.000 1.152 29 Y CB 1.087 39.632 38.460 0.142 0.000 1.215 29 Y HN 0.449 nan 8.280 nan 0.000 0.466 30 L N 3.824 125.160 121.223 0.188 0.000 2.391 30 L HA 0.168 4.508 4.340 -0.000 0.000 0.249 30 L C -0.245 176.489 176.870 -0.228 0.000 1.308 30 L CA 0.289 54.920 54.840 -0.347 0.000 1.209 30 L CB -0.379 41.335 42.059 -0.575 0.000 1.401 30 L HN 0.589 nan 8.230 nan 0.000 0.416 31 Q N 1.650 121.417 119.800 -0.055 0.000 2.303 31 Q HA 0.198 4.538 4.340 -0.000 0.000 0.267 31 Q C -1.413 174.536 176.000 -0.086 0.000 1.011 31 Q CA -0.705 55.005 55.803 -0.153 0.000 0.740 31 Q CB 2.153 30.816 28.738 -0.125 0.000 1.250 31 Q HN 0.232 nan 8.270 nan 0.000 0.458 32 D N 3.016 123.324 120.400 -0.153 0.000 2.349 32 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 32 D C -0.212 175.953 176.300 -0.226 0.000 1.071 32 D CA -0.207 53.709 54.000 -0.140 0.000 0.832 32 D CB 1.033 41.704 40.800 -0.214 0.000 1.086 32 D HN 0.683 nan 8.370 nan 0.000 0.504 33 N N 1.048 119.668 118.700 -0.134 0.000 2.353 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 33 N C 1.182 176.632 175.510 -0.099 0.000 1.098 33 N CA 0.374 53.359 53.050 -0.107 0.000 0.872 33 N CB 0.529 38.990 38.487 -0.043 0.000 0.970 33 N HN 0.463 nan 8.380 nan 0.000 0.467 34 T N -1.858 112.625 114.554 -0.119 0.000 3.129 34 T HA 0.169 4.519 4.350 -0.000 0.000 0.251 34 T C 0.615 175.203 174.700 -0.187 0.000 1.117 34 T CA 0.054 62.086 62.100 -0.114 0.000 1.034 34 T CB 0.122 68.937 68.868 -0.087 0.000 0.968 34 T HN -0.020 nan 8.240 nan 0.000 0.526 35 R N 0.820 121.134 120.500 -0.311 0.000 2.409 35 R HA 0.549 4.889 4.340 -0.000 0.000 0.313 35 R C 1.172 177.187 176.300 -0.476 0.000 0.953 35 R CA -0.232 55.514 56.100 -0.591 0.000 0.849 35 R CB 1.479 31.203 30.300 -0.959 0.000 1.171 35 R HN 0.314 nan 8.270 nan 0.000 0.458 36 G N 2.912 111.557 108.800 -0.259 0.000 2.652 36 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.318 36 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.318 36 G C 0.192 175.071 174.900 -0.036 0.000 1.295 36 G CA 0.654 45.726 45.100 -0.047 0.000 0.999 36 G HN 0.657 nan 8.290 nan 0.000 0.548 37 D N 2.866 123.275 120.400 0.015 0.000 2.319 37 D HA 0.437 5.077 4.640 -0.000 0.000 0.230 37 D C 1.370 177.745 176.300 0.126 0.000 1.094 37 D CA 1.911 55.953 54.000 0.071 0.000 0.856 37 D CB -0.237 40.619 40.800 0.093 0.000 0.915 37 D HN 1.578 nan 8.370 nan 0.000 0.517 38 G N 0.490 109.286 108.800 -0.007 0.000 2.712 38 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.683 38 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.683 38 G C -0.683 174.072 174.900 -0.241 0.000 1.320 38 G CA -0.844 44.136 45.100 -0.200 0.000 0.847 38 G HN 0.151 nan 8.290 nan 0.000 0.553 39 I N 0.138 120.452 120.570 -0.426 0.000 2.389 39 I HA 0.521 4.690 4.170 -0.000 0.000 0.288 39 I C -0.597 175.307 176.117 -0.354 0.000 0.999 39 I CA -0.513 60.656 61.300 -0.218 0.000 1.129 39 I CB 1.477 39.329 38.000 -0.246 0.000 1.288 39 I HN 0.316 nan 8.210 nan 0.000 0.444 40 F N 3.308 123.372 119.950 0.190 0.000 2.444 40 F HA 0.467 4.994 4.527 -0.000 0.000 0.342 40 F C 0.347 176.245 175.800 0.164 0.000 1.121 40 F CA -0.624 57.456 58.000 0.133 0.000 0.997 40 F CB 2.021 41.123 39.000 0.169 0.000 1.130 40 F HN 0.249 nan 8.300 nan 0.000 0.454 41 T N 2.896 117.534 114.554 0.141 0.000 2.812 41 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 41 T C -1.079 173.659 174.700 0.063 0.000 0.990 41 T CA -0.680 61.520 62.100 0.166 0.000 0.960 41 T CB 0.603 69.500 68.868 0.048 0.000 0.948 41 T HN 0.297 nan 8.240 nan 0.000 0.438 42 Y N 0.760 121.237 120.300 0.294 0.000 2.528 42 Y HA 0.507 5.057 4.550 -0.000 0.000 0.335 42 Y C 0.274 176.404 175.900 0.383 0.000 1.093 42 Y CA -1.198 57.089 58.100 0.311 0.000 1.134 42 Y CB 1.271 39.847 38.460 0.194 0.000 1.253 42 Y HN 0.446 nan 8.280 nan 0.000 0.478 43 D N 0.807 121.486 120.400 0.465 0.000 2.373 43 D HA 0.389 5.029 4.640 -0.000 0.000 0.227 43 D C 0.144 176.573 176.300 0.216 0.000 1.091 43 D CA -0.106 54.080 54.000 0.310 0.000 0.840 43 D CB 1.569 42.319 40.800 -0.082 0.000 1.060 43 D HN 0.680 nan 8.370 nan 0.000 0.502 44 A N 4.078 127.041 122.820 0.238 0.000 2.218 44 A HA 0.018 4.338 4.320 -0.000 0.000 0.209 44 A C 0.869 178.507 177.584 0.089 0.000 1.168 44 A CA 0.076 52.218 52.037 0.176 0.000 0.804 44 A CB -0.357 18.793 19.000 0.249 0.000 0.834 44 A HN 0.715 nan 8.150 nan 0.000 0.482 45 K N -1.583 118.827 120.400 0.017 0.000 3.071 45 K HA -0.294 4.026 4.320 -0.000 0.000 0.262 45 K C -0.579 175.938 176.600 -0.139 0.000 0.977 45 K CA 0.958 57.147 56.287 -0.163 0.000 0.721 45 K CB -2.635 29.807 32.500 -0.096 0.000 1.293 45 K HN 0.754 nan 8.250 nan 0.000 0.475 46 Y N -3.309 117.073 120.300 0.138 0.000 4.490 46 Y HA -0.320 4.230 4.550 -0.001 0.000 0.233 46 Y C 0.881 176.758 175.900 -0.037 0.000 1.101 46 Y CA 0.423 58.563 58.100 0.067 0.000 2.010 46 Y CB -1.056 37.442 38.460 0.063 0.000 1.622 46 Y HN 0.334 nan 8.280 nan 0.000 0.675 47 R N -0.065 120.456 120.500 0.035 0.000 2.944 47 R HA 0.573 4.913 4.340 -0.000 0.000 0.233 47 R C 1.234 177.381 176.300 -0.255 0.000 1.346 47 R CA 0.013 56.078 56.100 -0.059 0.000 1.082 47 R CB 0.228 30.519 30.300 -0.016 0.000 1.434 47 R HN 0.122 nan 8.270 nan 0.000 0.510 48 T N -3.879 110.523 114.554 -0.253 0.000 3.054 48 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 48 T C 0.520 175.222 174.700 0.003 0.000 1.035 48 T CA -0.092 61.827 62.100 -0.301 0.000 0.941 48 T CB 0.174 68.880 68.868 -0.270 0.000 1.026 48 T HN 0.238 nan 8.240 nan 0.000 0.533 49 T N 3.234 117.791 114.554 0.005 0.000 2.737 49 T HA 0.551 4.900 4.350 -0.000 0.000 0.296 49 T C -0.340 174.386 174.700 0.044 0.000 0.922 49 T CA -0.258 61.856 62.100 0.023 0.000 1.079 49 T CB 0.020 68.889 68.868 0.002 0.000 0.892 49 T HN 0.298 nan 8.240 nan 0.000 0.514 50 L N 5.987 127.223 121.223 0.022 0.000 2.330 50 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 50 L C -1.049 175.753 176.870 -0.113 0.000 1.013 50 L CA -2.114 52.708 54.840 -0.030 0.000 0.816 50 L CB 1.463 43.495 42.059 -0.046 0.000 1.287 50 L HN 0.416 nan 8.230 nan 0.000 0.435 51 P HA 0.109 nan 4.420 nan 0.000 0.227 51 P C 0.653 177.867 177.300 -0.143 0.000 1.161 51 P CA 0.829 63.715 63.100 -0.356 0.000 0.788 51 P CB 0.411 31.502 31.700 -1.015 0.000 0.822 52 G N -0.857 107.912 108.800 -0.053 0.000 2.516 52 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 52 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 52 G C -0.581 174.437 174.900 0.197 0.000 1.165 52 G CA -0.236 44.914 45.100 0.084 0.000 1.013 52 G HN 0.229 nan 8.290 nan 0.000 0.590 53 S N 0.377 116.229 115.700 0.253 0.000 2.475 53 S HA 0.646 5.116 4.470 -0.000 0.000 0.298 53 S C 0.346 175.116 174.600 0.284 0.000 1.119 53 S CA -0.535 57.808 58.200 0.238 0.000 1.085 53 S CB 1.412 64.635 63.200 0.038 0.000 1.028 53 S HN 0.738 nan 8.310 nan 0.000 0.489 54 L N 3.997 125.296 121.223 0.126 0.000 2.525 54 L HA 0.070 4.410 4.340 -0.000 0.000 0.278 54 L C -0.068 176.858 176.870 0.093 0.000 1.218 54 L CA -0.064 54.645 54.840 -0.218 0.000 0.878 54 L CB 0.242 42.193 42.059 -0.181 0.000 1.127 54 L HN 0.729 nan 8.230 nan 0.000 0.492 55 W N 6.018 127.292 121.300 -0.043 0.000 2.381 55 W HA 0.296 4.957 4.660 0.001 0.000 0.321 55 W C -0.547 176.048 176.519 0.127 0.000 1.407 55 W CA -0.671 56.713 57.345 0.065 0.000 1.274 55 W CB 0.537 30.006 29.460 0.015 0.000 1.310 55 W HN 0.573 nan 8.180 nan 0.000 0.551 56 A N 5.320 128.136 122.820 -0.008 0.000 2.331 56 A HA 0.447 4.767 4.320 -0.000 0.000 0.320 56 A C -1.383 176.181 177.584 -0.033 0.000 1.138 56 A CA -0.565 51.374 52.037 -0.163 0.000 0.790 56 A CB 1.343 19.996 19.000 -0.578 0.000 1.206 56 A HN 0.613 nan 8.150 nan 0.000 0.470 57 D N 1.318 121.820 120.400 0.170 0.000 2.738 57 D HA 0.616 5.256 4.640 -0.000 0.000 0.237 57 D C 0.658 177.125 176.300 0.278 0.000 1.123 57 D CA 0.145 54.251 54.000 0.176 0.000 0.856 57 D CB 1.969 42.767 40.800 -0.004 0.000 1.552 57 D HN 0.447 nan 8.370 nan 0.000 0.480 58 A N 2.416 125.371 122.820 0.225 0.000 2.132 58 A HA 0.061 4.381 4.320 -0.000 0.000 0.213 58 A C 1.006 178.729 177.584 0.231 0.000 1.154 58 A CA 1.023 53.213 52.037 0.255 0.000 0.753 58 A CB -0.031 19.066 19.000 0.161 0.000 0.826 58 A HN 0.659 nan 8.150 nan 0.000 0.469 59 D N -3.901 116.517 120.400 0.031 0.000 2.520 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.223 59 D C 0.365 176.322 176.300 -0.572 0.000 1.186 59 D CA 0.172 54.067 54.000 -0.174 0.000 0.821 59 D CB -0.436 40.297 40.800 -0.110 0.000 1.072 59 D HN 0.058 nan 8.370 nan 0.000 0.518 60 N N -0.006 118.263 118.700 -0.717 0.000 2.925 60 N HA -0.174 4.566 4.740 -0.000 0.000 0.244 60 N C -1.188 174.041 175.510 -0.469 0.000 1.000 60 N CA 0.808 53.435 53.050 -0.705 0.000 0.895 60 N CB -1.038 36.818 38.487 -1.052 0.000 1.119 60 N HN 0.548 nan 8.380 nan 0.000 0.569 61 Q N -0.299 119.136 119.800 -0.607 0.000 2.327 61 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 61 Q C -0.710 174.893 176.000 -0.661 0.000 1.022 61 Q CA -0.390 55.207 55.803 -0.343 0.000 0.773 61 Q CB 0.749 29.491 28.738 0.007 0.000 1.251 61 Q HN 0.230 nan 8.270 nan 0.000 0.457 62 F N 1.776 121.566 119.950 -0.267 0.000 2.701 62 F HA 0.328 4.855 4.527 -0.000 0.000 0.315 62 F C 0.105 175.697 175.800 -0.346 0.000 1.277 62 F CA -0.371 57.487 58.000 -0.237 0.000 1.180 62 F CB 0.150 38.966 39.000 -0.306 0.000 1.273 62 F HN 0.536 nan 8.300 nan 0.000 0.532 63 F N 0.514 120.513 119.950 0.081 0.000 2.664 63 F HA 0.416 4.943 4.527 -0.000 0.000 0.303 63 F C 1.442 177.291 175.800 0.082 0.000 1.092 63 F CA -0.454 57.584 58.000 0.063 0.000 1.305 63 F CB -0.077 38.938 39.000 0.023 0.000 1.054 63 F HN 0.175 nan 8.300 nan 0.000 0.565 64 A N 0.251 123.213 122.820 0.237 0.000 2.332 64 A HA 0.350 4.670 4.320 -0.000 0.000 0.258 64 A C 1.558 179.282 177.584 0.234 0.000 1.087 64 A CA 0.315 52.487 52.037 0.226 0.000 0.802 64 A CB 0.289 19.433 19.000 0.241 0.000 1.042 64 A HN 0.309 nan 8.150 nan 0.000 0.489 65 S N 0.460 116.295 115.700 0.224 0.000 2.383 65 S HA -0.232 4.237 4.470 -0.000 0.000 0.227 65 S C 1.711 176.489 174.600 0.297 0.000 1.026 65 S CA 1.674 60.005 58.200 0.217 0.000 0.981 65 S CB -0.846 62.462 63.200 0.180 0.000 0.818 65 S HN 0.796 nan 8.310 nan 0.000 0.472 66 Y N 2.643 123.082 120.300 0.232 0.000 2.315 66 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 66 Y C 1.502 177.707 175.900 0.507 0.000 1.154 66 Y CA 1.817 60.116 58.100 0.331 0.000 1.229 66 Y CB -0.257 38.345 38.460 0.237 0.000 0.980 66 Y HN 0.267 nan 8.280 nan 0.000 0.540 67 D N -0.059 120.579 120.400 0.396 0.000 2.183 67 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 67 D C 2.274 178.504 176.300 -0.116 0.000 0.969 67 D CA 1.040 55.137 54.000 0.163 0.000 0.842 67 D CB -0.567 40.380 40.800 0.246 0.000 0.957 67 D HN 0.471 nan 8.370 nan 0.000 0.484 68 A N 1.810 124.609 122.820 -0.035 0.000 1.869 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 68 A C -0.130 177.339 177.584 -0.193 0.000 1.203 68 A CA 1.813 53.796 52.037 -0.090 0.000 0.638 68 A CB -1.661 17.343 19.000 0.006 0.000 0.831 68 A HN 0.215 nan 8.150 nan 0.000 0.450 69 P HA -0.013 nan 4.420 nan 0.000 0.219 69 P C 1.575 178.639 177.300 -0.395 0.000 1.150 69 P CA 1.649 64.564 63.100 -0.309 0.000 0.814 69 P CB -0.071 31.397 31.700 -0.387 0.000 0.787 70 A N -0.638 121.853 122.820 -0.548 0.000 1.929 70 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 70 A C 2.268 179.522 177.584 -0.549 0.000 1.176 70 A CA 1.318 52.953 52.037 -0.671 0.000 0.628 70 A CB -1.625 16.511 19.000 -1.440 0.000 0.816 70 A HN -0.013 nan 8.150 nan 0.000 0.444 71 V N 0.710 120.304 119.914 -0.534 0.000 2.233 71 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 71 V C 2.270 178.161 176.094 -0.340 0.000 1.050 71 V CA 2.512 64.538 62.300 -0.455 0.000 1.010 71 V CB -0.776 30.799 31.823 -0.413 0.000 0.637 71 V HN 0.495 nan 8.190 nan 0.000 0.444 72 D N -0.024 120.163 120.400 -0.356 0.000 2.117 72 D HA -0.092 4.547 4.640 -0.000 0.000 0.198 72 D C 2.210 178.374 176.300 -0.227 0.000 0.982 72 D CA 1.609 55.365 54.000 -0.405 0.000 0.828 72 D CB -0.445 40.219 40.800 -0.227 0.000 0.967 72 D HN 0.414 nan 8.370 nan 0.000 0.464 73 A N 0.299 122.980 122.820 -0.230 0.000 1.883 73 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 73 A C 2.087 179.672 177.584 0.001 0.000 1.186 73 A CA 2.051 53.972 52.037 -0.192 0.000 0.624 73 A CB -0.926 17.906 19.000 -0.280 0.000 0.822 73 A HN 0.293 nan 8.150 nan 0.000 0.444 74 H N -2.276 116.707 119.070 -0.145 0.000 2.293 74 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 74 H C 1.887 177.169 175.328 -0.077 0.000 1.082 74 H CA 2.255 58.230 56.048 -0.121 0.000 1.308 74 H CB -0.520 29.097 29.762 -0.241 0.000 1.375 74 H HN 0.560 nan 8.280 nan 0.000 0.495 75 Y N -0.301 119.845 120.300 -0.256 0.000 2.200 75 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 75 Y C 1.996 177.807 175.900 -0.150 0.000 1.137 75 Y CA 1.780 59.703 58.100 -0.295 0.000 1.163 75 Y CB -0.541 37.668 38.460 -0.418 0.000 0.988 75 Y HN 0.315 nan 8.280 nan 0.000 0.518 76 Y N -0.920 119.431 120.300 0.086 0.000 2.352 76 Y HA -0.186 4.364 4.550 -0.000 0.000 0.292 76 Y C 2.542 178.437 175.900 -0.010 0.000 1.136 76 Y CA 0.219 58.349 58.100 0.050 0.000 1.227 76 Y CB -0.264 38.243 38.460 0.078 0.000 0.991 76 Y HN 0.257 nan 8.280 nan 0.000 0.545 77 A N 0.257 123.153 122.820 0.126 0.000 1.930 77 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 77 A C 2.427 180.042 177.584 0.053 0.000 1.175 77 A CA 1.545 53.649 52.037 0.111 0.000 0.627 77 A CB -1.305 17.756 19.000 0.103 0.000 0.815 77 A HN 0.455 nan 8.150 nan 0.000 0.443 78 G N -0.376 108.362 108.800 -0.104 0.000 2.484 78 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.215 78 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.215 78 G C 1.681 176.542 174.900 -0.065 0.000 1.219 78 G CA 1.680 46.667 45.100 -0.188 0.000 0.791 78 G HN 0.961 nan 8.290 nan 0.000 0.550 79 V N 0.726 120.576 119.914 -0.106 0.000 2.594 79 V HA -0.132 3.988 4.120 -0.000 0.000 0.253 79 V C 2.644 178.825 176.094 0.145 0.000 1.069 79 V CA 3.046 65.381 62.300 0.059 0.000 1.082 79 V CB -0.978 30.917 31.823 0.119 0.000 0.680 79 V HN 0.353 nan 8.190 nan 0.000 0.469 80 T N -0.089 114.549 114.554 0.139 0.000 2.746 80 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 80 T C 1.609 176.457 174.700 0.247 0.000 1.039 80 T CA 2.299 64.493 62.100 0.156 0.000 1.142 80 T CB -0.523 68.455 68.868 0.183 0.000 0.866 80 T HN 0.801 nan 8.240 nan 0.000 0.444 81 Y N 2.131 122.506 120.300 0.126 0.000 2.242 81 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 81 Y C 1.913 177.851 175.900 0.063 0.000 1.137 81 Y CA 1.319 59.489 58.100 0.116 0.000 1.181 81 Y CB -0.226 38.259 38.460 0.042 0.000 0.989 81 Y HN 0.100 nan 8.280 nan 0.000 0.527 82 D N -0.563 119.981 120.400 0.240 0.000 2.117 82 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 82 D C 1.853 178.081 176.300 -0.119 0.000 0.982 82 D CA 1.629 55.705 54.000 0.126 0.000 0.828 82 D CB -0.845 40.078 40.800 0.204 0.000 0.967 82 D HN 0.563 nan 8.370 nan 0.000 0.464 83 Y N 0.248 120.291 120.300 -0.428 0.000 2.181 83 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 83 Y C 2.113 177.641 175.900 -0.621 0.000 1.146 83 Y CA 1.544 59.079 58.100 -0.942 0.000 1.164 83 Y CB -0.633 37.213 38.460 -1.022 0.000 0.982 83 Y HN -0.017 nan 8.280 nan 0.000 0.515 84 Y N 0.727 120.838 120.300 -0.316 0.000 2.181 84 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 84 Y C 2.741 178.359 175.900 -0.470 0.000 1.146 84 Y CA 1.986 59.863 58.100 -0.372 0.000 1.164 84 Y CB -0.185 38.145 38.460 -0.217 0.000 0.982 84 Y HN 0.102 nan 8.280 nan 0.000 0.515 85 K N -0.021 120.187 120.400 -0.320 0.000 2.116 85 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 85 K C 1.442 177.875 176.600 -0.280 0.000 1.052 85 K CA 1.245 57.339 56.287 -0.321 0.000 0.952 85 K CB -0.029 32.224 32.500 -0.412 0.000 0.729 85 K HN 0.244 nan 8.250 nan 0.000 0.446 86 N N 0.418 118.936 118.700 -0.303 0.000 2.250 86 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 86 N C 1.812 177.107 175.510 -0.359 0.000 1.017 86 N CA 0.971 53.876 53.050 -0.242 0.000 0.866 86 N CB 0.119 38.546 38.487 -0.100 0.000 0.985 86 N HN 0.011 nan 8.380 nan 0.000 0.429 87 V N 0.278 119.809 119.914 -0.638 0.000 2.426 87 V HA -0.042 4.078 4.120 -0.000 0.000 0.242 87 V C 1.268 176.761 176.094 -1.001 0.000 1.036 87 V CA 1.131 62.916 62.300 -0.859 0.000 1.044 87 V CB -0.322 30.729 31.823 -1.286 0.000 0.688 87 V HN 0.340 nan 8.190 nan 0.000 0.462 88 H N -0.391 118.314 119.070 -0.608 0.000 2.594 88 H HA 0.312 4.868 4.556 -0.000 0.000 0.279 88 H C 0.549 175.643 175.328 -0.389 0.000 1.042 88 H CA -0.107 55.579 56.048 -0.602 0.000 1.177 88 H CB 0.094 29.093 29.762 -1.272 0.000 1.524 88 H HN 0.422 nan 8.280 nan 0.000 0.537 89 N N 1.228 119.778 118.700 -0.249 0.000 2.780 89 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 89 N C -0.026 175.413 175.510 -0.117 0.000 1.102 89 N CA 0.273 53.232 53.050 -0.151 0.000 0.697 89 N CB -0.400 38.034 38.487 -0.089 0.000 1.028 89 N HN 0.427 nan 8.380 nan 0.000 0.554 90 R N 0.787 121.200 120.500 -0.144 0.000 2.589 90 R HA 0.494 4.834 4.340 -0.000 0.000 0.293 90 R C -0.217 175.953 176.300 -0.217 0.000 0.963 90 R CA -0.566 55.467 56.100 -0.112 0.000 0.905 90 R CB 0.899 31.170 30.300 -0.049 0.000 1.144 90 R HN 0.098 nan 8.270 nan 0.000 0.459 91 L N 3.784 124.885 121.223 -0.204 0.000 2.270 91 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 91 L C 0.247 176.973 176.870 -0.240 0.000 1.059 91 L CA 0.033 54.731 54.840 -0.237 0.000 0.839 91 L CB 1.029 43.020 42.059 -0.113 0.000 1.221 91 L HN 0.961 nan 8.230 nan 0.000 0.431 92 S N 1.909 117.420 115.700 -0.316 0.000 3.849 92 S HA -0.273 4.197 4.470 -0.000 0.000 0.654 92 S C 0.673 175.092 174.600 -0.302 0.000 1.808 92 S CA 0.977 59.088 58.200 -0.149 0.000 1.951 92 S CB -0.322 62.791 63.200 -0.144 0.000 0.330 92 S HN 0.710 nan 8.310 nan 0.000 1.627 93 Y N 0.764 120.920 120.300 -0.241 0.000 2.561 93 Y HA 0.222 4.772 4.550 -0.000 0.000 0.291 93 Y C 1.750 177.395 175.900 -0.425 0.000 1.141 93 Y CA 1.028 58.895 58.100 -0.388 0.000 1.303 93 Y CB -0.395 37.823 38.460 -0.403 0.000 1.015 93 Y HN 0.606 nan 8.280 nan 0.000 0.547 94 D N -0.295 119.576 120.400 -0.881 0.000 2.350 94 D HA 0.127 4.767 4.640 -0.000 0.000 0.213 94 D C 1.795 177.880 176.300 -0.357 0.000 1.031 94 D CA 0.664 54.217 54.000 -0.746 0.000 0.861 94 D CB -0.033 40.147 40.800 -1.033 0.000 0.926 94 D HN 0.483 nan 8.370 nan 0.000 0.520 95 G N 0.756 109.374 108.800 -0.304 0.000 2.176 95 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.253 95 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.253 95 G C 0.606 175.412 174.900 -0.157 0.000 0.979 95 G CA 0.167 45.158 45.100 -0.182 0.000 0.641 95 G HN 0.420 nan 8.290 nan 0.000 0.530 96 N N 0.472 119.051 118.700 -0.202 0.000 2.299 96 N HA 0.144 4.883 4.740 -0.000 0.000 0.246 96 N C 0.741 176.181 175.510 -0.116 0.000 1.254 96 N CA 0.314 53.282 53.050 -0.136 0.000 0.879 96 N CB 0.014 38.429 38.487 -0.120 0.000 1.214 96 N HN 0.565 nan 8.380 nan 0.000 0.510 97 N N -0.016 118.612 118.700 -0.119 0.000 2.829 97 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 97 N C -0.112 175.361 175.510 -0.062 0.000 1.090 97 N CA 0.313 53.351 53.050 -0.020 0.000 0.781 97 N CB -0.704 37.798 38.487 0.026 0.000 1.124 97 N HN 0.265 nan 8.380 nan 0.000 0.559 98 A N 0.491 123.179 122.820 -0.220 0.000 2.507 98 A HA 0.557 4.876 4.320 -0.000 0.000 0.235 98 A C 0.988 178.574 177.584 0.002 0.000 1.070 98 A CA 0.504 52.441 52.037 -0.167 0.000 0.768 98 A CB 0.305 19.045 19.000 -0.434 0.000 1.011 98 A HN 0.486 nan 8.150 nan 0.000 0.502 99 A N 1.503 124.414 122.820 0.152 0.000 2.498 99 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 99 A C 0.162 178.004 177.584 0.431 0.000 1.068 99 A CA 0.043 52.278 52.037 0.331 0.000 0.766 99 A CB -0.268 18.954 19.000 0.370 0.000 1.003 99 A HN 0.690 nan 8.150 nan 0.000 0.497 100 I N 2.367 123.203 120.570 0.444 0.000 2.331 100 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 100 I C 0.632 177.033 176.117 0.474 0.000 0.998 100 I CA -0.164 61.414 61.300 0.464 0.000 1.267 100 I CB 1.087 39.300 38.000 0.354 0.000 1.386 100 I HN 0.740 nan 8.210 nan 0.000 0.476 101 R N 4.165 124.919 120.500 0.423 0.000 2.686 101 R HA 0.663 5.003 4.340 -0.000 0.000 0.286 101 R C -1.386 175.110 176.300 0.326 0.000 0.969 101 R CA -0.357 56.009 56.100 0.443 0.000 0.898 101 R CB 2.100 32.612 30.300 0.354 0.000 1.183 101 R HN 0.658 nan 8.270 nan 0.000 0.456 102 S N 0.874 116.796 115.700 0.370 0.000 2.547 102 S HA 0.494 4.964 4.470 -0.000 0.000 0.281 102 S C -1.428 173.379 174.600 0.345 0.000 1.118 102 S CA -0.608 57.785 58.200 0.321 0.000 0.947 102 S CB 2.137 65.573 63.200 0.395 0.000 1.053 102 S HN 0.557 nan 8.310 nan 0.000 0.482 103 S N 1.701 117.531 115.700 0.217 0.000 2.521 103 S HA 0.720 5.190 4.470 -0.000 0.000 0.295 103 S C -0.285 174.463 174.600 0.246 0.000 1.098 103 S CA -0.767 57.577 58.200 0.240 0.000 0.999 103 S CB 1.562 64.829 63.200 0.112 0.000 1.034 103 S HN 0.704 nan 8.310 nan 0.000 0.483 104 V N 0.382 120.450 119.914 0.257 0.000 2.994 104 V HA 0.678 4.798 4.120 -0.000 0.000 0.318 104 V C -0.078 176.109 176.094 0.155 0.000 1.085 104 V CA -0.646 61.733 62.300 0.131 0.000 0.998 104 V CB 0.906 32.679 31.823 -0.083 0.000 1.063 104 V HN 1.015 nan 8.190 nan 0.000 0.447 105 H N -0.478 118.714 119.070 0.204 0.000 2.819 105 H HA -0.203 4.353 4.556 0.000 0.000 0.315 105 H C -0.711 174.773 175.328 0.261 0.000 1.242 105 H CA 1.222 57.383 56.048 0.188 0.000 1.157 105 H CB -1.537 28.181 29.762 -0.072 0.000 1.451 105 H HN 0.979 nan 8.280 nan 0.000 0.430 106 Y N 0.812 121.253 120.300 0.234 0.000 2.336 106 Y HA 0.396 4.946 4.550 0.000 0.000 0.335 106 Y C 0.980 176.984 175.900 0.172 0.000 1.046 106 Y CA 0.879 59.064 58.100 0.141 0.000 1.198 106 Y CB 0.955 39.430 38.460 0.025 0.000 1.182 106 Y HN 0.508 nan 8.280 nan 0.000 0.502 107 S N 3.329 118.807 115.700 -0.370 0.000 3.513 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.636 107 S C -1.042 173.643 174.600 0.141 0.000 2.452 107 S CA 0.700 58.766 58.200 -0.223 0.000 2.644 107 S CB -0.520 62.485 63.200 -0.324 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.787 108 Q N 0.482 120.342 119.800 0.100 0.000 2.341 108 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 108 Q C 0.503 176.590 176.000 0.144 0.000 1.013 108 Q CA 0.033 55.879 55.803 0.072 0.000 0.798 108 Q CB 1.492 30.212 28.738 -0.029 0.000 1.253 108 Q HN 1.584 nan 8.270 nan 0.000 0.457 109 G N 2.380 111.281 108.800 0.168 0.000 2.371 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.299 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.299 109 G C -0.717 174.323 174.900 0.233 0.000 1.014 109 G CA 0.192 45.397 45.100 0.176 0.000 1.097 109 G HN 0.623 nan 8.290 nan 0.000 0.512 110 Y N 0.948 121.354 120.300 0.176 0.000 2.404 110 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 110 Y C 0.482 176.482 175.900 0.166 0.000 0.995 110 Y CA -1.337 56.883 58.100 0.200 0.000 1.201 110 Y CB 0.672 39.318 38.460 0.311 0.000 1.151 110 Y HN 0.196 nan 8.280 nan 0.000 0.517 111 N N 6.216 124.685 118.700 -0.384 0.000 3.298 111 N HA 0.122 4.861 4.740 -0.000 0.000 0.292 111 N C -0.999 174.143 175.510 -0.614 0.000 1.271 111 N CA 0.074 52.950 53.050 -0.290 0.000 1.184 111 N CB -0.504 38.039 38.487 0.094 0.000 1.452 111 N HN 0.673 nan 8.380 nan 0.000 0.534 112 N N -0.293 118.025 118.700 -0.636 0.000 4.016 112 N HA 0.493 5.233 4.740 -0.000 0.000 0.227 112 N C -2.042 173.445 175.510 -0.039 0.000 1.337 112 N CA -0.457 52.341 53.050 -0.420 0.000 0.817 112 N CB 0.687 38.937 38.487 -0.394 0.000 1.469 112 N HN 0.151 nan 8.380 nan 0.000 0.448 113 A N 0.234 123.067 122.820 0.022 0.000 2.587 113 A HA 0.877 5.196 4.320 -0.000 0.000 0.293 113 A C -1.673 175.965 177.584 0.090 0.000 1.087 113 A CA -0.469 51.526 52.037 -0.069 0.000 0.692 113 A CB 0.767 19.727 19.000 -0.067 0.000 1.291 113 A HN 0.946 nan 8.150 nan 0.000 0.407 114 F N -1.914 117.953 119.950 -0.138 0.000 2.741 114 F HA 0.711 5.238 4.527 -0.001 0.000 0.311 114 F C -1.452 174.296 175.800 -0.087 0.000 1.149 114 F CA -1.218 56.738 58.000 -0.073 0.000 0.930 114 F CB 1.076 40.012 39.000 -0.106 0.000 1.312 114 F HN 0.806 nan 8.300 nan 0.000 0.450 115 W N 4.833 126.164 121.300 0.053 0.000 2.329 115 W HA 0.331 4.991 4.660 0.000 0.000 0.312 115 W C -0.758 175.776 176.519 0.025 0.000 1.054 115 W CA -0.709 56.614 57.345 -0.035 0.000 1.245 115 W CB 1.800 31.259 29.460 -0.001 0.000 1.255 115 W HN 0.830 nan 8.180 nan 0.000 0.436 116 N N 4.015 122.360 118.700 -0.592 0.000 2.235 116 N HA 0.158 4.898 4.740 -0.000 0.000 0.209 116 N C 1.064 176.208 175.510 -0.610 0.000 1.122 116 N CA 0.464 53.286 53.050 -0.380 0.000 0.845 116 N CB 0.396 38.796 38.487 -0.145 0.000 1.004 116 N HN 0.772 nan 8.380 nan 0.000 0.499 117 G N -0.372 107.779 108.800 -1.082 0.000 2.232 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 117 G C 0.592 175.236 174.900 -0.427 0.000 0.996 117 G CA 0.514 45.393 45.100 -0.368 0.000 0.626 117 G HN 0.954 nan 8.290 nan 0.000 0.509 118 S N -1.079 114.038 115.700 -0.972 0.000 2.800 118 S HA 0.565 5.035 4.470 -0.000 0.000 0.266 118 S C -0.125 174.018 174.600 -0.762 0.000 1.029 118 S CA 0.890 58.752 58.200 -0.564 0.000 1.302 118 S CB 1.166 64.241 63.200 -0.209 0.000 1.212 118 S HN 0.976 nan 8.310 nan 0.000 0.683 119 E N 0.106 119.603 120.200 -1.172 0.000 2.409 119 E HA 0.466 4.815 4.350 -0.000 0.000 0.280 119 E C -1.955 174.308 176.600 -0.561 0.000 1.079 119 E CA -0.651 55.393 56.400 -0.594 0.000 0.840 119 E CB 1.512 30.966 29.700 -0.409 0.000 1.309 119 E HN 0.267 nan 8.360 nan 0.000 0.447 120 M N 2.029 121.511 119.600 -0.197 0.000 2.264 120 M HA 0.406 4.886 4.480 -0.000 0.000 0.352 120 M C -1.100 174.891 176.300 -0.515 0.000 1.173 120 M CA -0.631 54.530 55.300 -0.231 0.000 1.075 120 M CB 1.641 34.247 32.600 0.010 0.000 1.621 120 M HN 0.228 nan 8.290 nan 0.000 0.457 121 V N 3.932 123.283 119.914 -0.938 0.000 2.588 121 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 121 V C -1.489 173.981 176.094 -1.040 0.000 1.042 121 V CA -0.783 60.870 62.300 -1.078 0.000 0.877 121 V CB 1.614 32.326 31.823 -1.852 0.000 0.996 121 V HN 0.666 nan 8.190 nan 0.000 0.425 122 Y N 1.902 122.022 120.300 -0.300 0.000 2.361 122 Y HA 0.717 5.267 4.550 -0.000 0.000 0.337 122 Y C 0.767 176.716 175.900 0.083 0.000 0.965 122 Y CA -0.476 57.565 58.100 -0.098 0.000 1.091 122 Y CB 2.252 40.680 38.460 -0.053 0.000 1.182 122 Y HN 0.778 nan 8.280 nan 0.000 0.450 123 G N 0.854 109.873 108.800 0.366 0.000 2.547 123 G HA2 0.176 4.136 3.960 -0.000 0.000 0.291 123 G HA3 0.176 4.136 3.960 -0.000 0.000 0.291 123 G C -0.031 175.044 174.900 0.292 0.000 1.211 123 G CA -0.451 44.952 45.100 0.505 0.000 0.950 123 G HN 0.643 nan 8.290 nan 0.000 0.504 124 D N -0.637 119.947 120.400 0.307 0.000 2.360 124 D HA 0.261 4.901 4.640 -0.000 0.000 0.210 124 D C 1.509 177.942 176.300 0.221 0.000 1.047 124 D CA 1.193 55.341 54.000 0.247 0.000 0.854 124 D CB 0.472 41.469 40.800 0.329 0.000 0.936 124 D HN 0.907 nan 8.370 nan 0.000 0.514 125 G N 1.980 110.911 108.800 0.218 0.000 2.781 125 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.683 125 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.683 125 G C 0.249 175.260 174.900 0.185 0.000 1.390 125 G CA 0.039 45.276 45.100 0.230 0.000 0.850 125 G HN 0.174 nan 8.290 nan 0.000 0.557 126 D N -0.982 119.513 120.400 0.158 0.000 2.348 126 D HA 0.387 5.027 4.640 -0.000 0.000 0.211 126 D C 1.888 178.237 176.300 0.081 0.000 0.998 126 D CA 1.282 55.344 54.000 0.104 0.000 0.873 126 D CB -0.096 40.749 40.800 0.075 0.000 0.925 126 D HN 2.218 nan 8.370 nan 0.000 0.524 127 G N -0.232 108.621 108.800 0.089 0.000 2.141 127 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.231 127 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.231 127 G C 0.697 175.606 174.900 0.015 0.000 0.984 127 G CA 0.438 45.576 45.100 0.063 0.000 0.660 127 G HN 0.456 nan 8.290 nan 0.000 0.525 128 Q N -2.021 117.775 119.800 -0.007 0.000 2.506 128 Q HA 0.082 4.421 4.340 -0.000 0.000 0.239 128 Q C 2.320 178.217 176.000 -0.172 0.000 0.782 128 Q CA 0.887 56.645 55.803 -0.074 0.000 0.972 128 Q CB 0.275 28.983 28.738 -0.051 0.000 1.304 128 Q HN 0.417 nan 8.270 nan 0.000 0.534 129 T N -0.026 114.437 114.554 -0.152 0.000 2.894 129 T HA 0.159 4.509 4.350 -0.000 0.000 0.258 129 T C 0.070 174.437 174.700 -0.556 0.000 1.043 129 T CA 0.912 62.806 62.100 -0.343 0.000 1.141 129 T CB 0.145 68.923 68.868 -0.151 0.000 0.873 129 T HN -0.007 nan 8.240 nan 0.000 0.449 130 F N -0.040 119.895 119.950 -0.026 0.000 2.613 130 F HA 0.599 5.126 4.527 -0.000 0.000 0.314 130 F C -0.373 175.447 175.800 0.033 0.000 1.075 130 F CA -1.710 56.310 58.000 0.033 0.000 0.945 130 F CB 1.650 40.694 39.000 0.074 0.000 1.310 130 F HN -0.049 nan 8.300 nan 0.000 0.467 131 I N -0.978 119.764 120.570 0.286 0.000 3.076 131 I HA 0.660 4.830 4.170 -0.000 0.000 0.313 131 I C -2.738 173.501 176.117 0.203 0.000 1.053 131 I CA -3.044 58.368 61.300 0.187 0.000 1.048 131 I CB 1.222 39.294 38.000 0.120 0.000 1.264 131 I HN 0.209 nan 8.210 nan 0.000 0.498 132 P HA 0.010 nan 4.420 nan 0.000 0.256 132 P C 0.346 177.695 177.300 0.082 0.000 1.173 132 P CA 0.269 63.429 63.100 0.099 0.000 0.768 132 P CB 0.278 32.003 31.700 0.042 0.000 0.758 133 L N 3.246 124.521 121.223 0.087 0.000 2.261 133 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 133 L C 2.135 179.016 176.870 0.018 0.000 1.114 133 L CA 1.981 56.869 54.840 0.081 0.000 0.777 133 L CB -1.081 41.014 42.059 0.061 0.000 0.910 133 L HN 0.378 nan 8.230 nan 0.000 0.440 134 S N -1.275 114.296 115.700 -0.216 0.000 2.603 134 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 134 S C 1.941 176.508 174.600 -0.055 0.000 0.972 134 S CA 0.495 58.422 58.200 -0.454 0.000 0.935 134 S CB -0.604 62.095 63.200 -0.835 0.000 0.769 134 S HN 0.406 nan 8.310 nan 0.000 0.536 135 G N 0.932 109.740 108.800 0.015 0.000 2.650 135 G HA2 0.372 4.332 3.960 -0.000 0.000 0.214 135 G HA3 0.372 4.332 3.960 -0.000 0.000 0.214 135 G C 0.526 175.492 174.900 0.110 0.000 1.136 135 G CA 0.104 45.275 45.100 0.119 0.000 0.789 135 G HN 0.668 nan 8.290 nan 0.000 0.536 136 G N 0.064 108.871 108.800 0.012 0.000 2.347 136 G HA2 0.425 4.385 3.960 -0.000 0.000 0.314 136 G HA3 0.425 4.385 3.960 -0.000 0.000 0.314 136 G C 0.659 175.398 174.900 -0.268 0.000 1.126 136 G CA -0.654 44.399 45.100 -0.078 0.000 0.929 136 G HN 0.164 nan 8.290 nan 0.000 0.441 137 I N 1.930 122.180 120.570 -0.533 0.000 2.439 137 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 137 I C 2.196 178.151 176.117 -0.271 0.000 1.139 137 I CA 1.514 62.400 61.300 -0.691 0.000 1.438 137 I CB 0.149 37.597 38.000 -0.920 0.000 1.085 137 I HN 0.555 nan 8.210 nan 0.000 0.427 138 D N 0.673 120.960 120.400 -0.188 0.000 2.178 138 D HA -0.179 4.460 4.640 -0.000 0.000 0.201 138 D C 2.054 178.360 176.300 0.009 0.000 0.980 138 D CA 1.319 55.262 54.000 -0.095 0.000 0.842 138 D CB -0.952 39.784 40.800 -0.107 0.000 0.948 138 D HN 0.326 nan 8.370 nan 0.000 0.472 139 V N 0.610 120.531 119.914 0.011 0.000 2.244 139 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 139 V C 2.885 179.088 176.094 0.181 0.000 1.042 139 V CA 1.278 63.621 62.300 0.072 0.000 1.006 139 V CB -0.431 31.436 31.823 0.073 0.000 0.641 139 V HN 0.120 nan 8.190 nan 0.000 0.446 140 V N 0.354 120.365 119.914 0.161 0.000 2.287 140 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 140 V C 2.615 178.828 176.094 0.198 0.000 1.053 140 V CA 2.309 64.755 62.300 0.243 0.000 1.027 140 V CB -1.009 30.919 31.823 0.175 0.000 0.646 140 V HN 0.576 nan 8.190 nan 0.000 0.447 141 A N -1.281 121.609 122.820 0.117 0.000 2.067 141 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 141 A C 2.026 179.682 177.584 0.121 0.000 1.156 141 A CA 1.542 53.641 52.037 0.103 0.000 0.683 141 A CB -0.776 18.224 19.000 -0.000 0.000 0.808 141 A HN 0.790 nan 8.150 nan 0.000 0.455 142 H N -0.414 118.673 119.070 0.028 0.000 2.353 142 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 142 H C 1.898 177.178 175.328 -0.079 0.000 1.090 142 H CA 1.745 57.782 56.048 -0.018 0.000 1.327 142 H CB 0.183 29.953 29.762 0.013 0.000 1.383 142 H HN 0.323 nan 8.280 nan 0.000 0.508 143 E N 0.626 121.001 120.200 0.292 0.000 2.072 143 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 143 E C 2.358 179.037 176.600 0.132 0.000 0.985 143 E CA 0.367 56.962 56.400 0.326 0.000 0.801 143 E CB -0.346 29.524 29.700 0.284 0.000 0.750 143 E HN 0.422 nan 8.360 nan 0.000 0.452 144 L N 1.205 122.467 121.223 0.065 0.000 2.056 144 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 144 L C 1.934 178.675 176.870 -0.214 0.000 1.078 144 L CA 1.689 56.487 54.840 -0.069 0.000 0.749 144 L CB -1.141 40.977 42.059 0.100 0.000 0.901 144 L HN 0.138 nan 8.230 nan 0.000 0.433 145 T N -1.183 113.320 114.554 -0.084 0.000 2.803 145 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 145 T C 1.713 176.262 174.700 -0.251 0.000 1.052 145 T CA 1.063 63.086 62.100 -0.128 0.000 1.136 145 T CB -0.337 68.530 68.868 -0.001 0.000 0.864 145 T HN 0.391 nan 8.240 nan 0.000 0.467 146 H N 0.881 119.800 119.070 -0.251 0.000 2.387 146 H HA 0.084 4.640 4.556 -0.000 0.000 0.299 146 H C 2.577 177.529 175.328 -0.627 0.000 1.090 146 H CA 1.309 57.185 56.048 -0.286 0.000 1.332 146 H CB -0.523 29.162 29.762 -0.128 0.000 1.386 146 H HN 0.429 nan 8.280 nan 0.000 0.516 147 A N 0.543 122.766 122.820 -0.996 0.000 1.858 147 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 147 A C 2.875 180.243 177.584 -0.360 0.000 1.190 147 A CA 1.611 52.859 52.037 -1.314 0.000 0.617 147 A CB -0.892 16.830 19.000 -2.130 0.000 0.827 147 A HN 0.198 nan 8.150 nan 0.000 0.443 148 V N -0.185 119.520 119.914 -0.349 0.000 2.233 148 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 148 V C 2.763 178.788 176.094 -0.115 0.000 1.050 148 V CA 2.618 64.782 62.300 -0.226 0.000 1.010 148 V CB -1.429 30.142 31.823 -0.419 0.000 0.637 148 V HN 0.611 nan 8.190 nan 0.000 0.444 149 T N -0.446 114.046 114.554 -0.103 0.000 2.699 149 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 149 T C 1.656 176.358 174.700 0.003 0.000 1.036 149 T CA 1.928 64.013 62.100 -0.024 0.000 1.147 149 T CB -0.482 68.411 68.868 0.041 0.000 0.862 149 T HN 0.470 nan 8.240 nan 0.000 0.446 150 D N -0.049 120.349 120.400 -0.003 0.000 2.123 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 150 D C 1.550 177.798 176.300 -0.086 0.000 0.992 150 D CA 1.170 55.158 54.000 -0.020 0.000 0.833 150 D CB -0.260 40.546 40.800 0.010 0.000 0.954 150 D HN 0.512 nan 8.370 nan 0.000 0.455 151 Y N -0.203 120.093 120.300 -0.007 0.000 2.523 151 Y HA 0.055 4.605 4.550 -0.000 0.000 0.279 151 Y C 2.066 177.942 175.900 -0.040 0.000 1.139 151 Y CA 0.769 58.873 58.100 0.007 0.000 1.296 151 Y CB 0.140 38.622 38.460 0.036 0.000 1.045 151 Y HN 0.039 nan 8.280 nan 0.000 0.538 152 T N -4.113 110.469 114.554 0.046 0.000 3.166 152 T HA 0.338 4.688 4.350 -0.000 0.000 0.182 152 T C 2.167 176.845 174.700 -0.037 0.000 0.810 152 T CA 0.370 62.449 62.100 -0.034 0.000 1.441 152 T CB -0.810 67.989 68.868 -0.116 0.000 2.201 152 T HN -0.062 nan 8.240 nan 0.000 0.414 153 A N 1.113 123.910 122.820 -0.038 0.000 1.902 153 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 153 A C 2.203 179.792 177.584 0.008 0.000 1.181 153 A CA 1.867 53.898 52.037 -0.010 0.000 0.623 153 A CB -1.725 17.283 19.000 0.013 0.000 0.818 153 A HN 2.046 nan 8.150 nan 0.000 0.443 154 G N -1.342 107.467 108.800 0.015 0.000 2.198 154 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 154 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 154 G C 0.020 174.951 174.900 0.052 0.000 1.042 154 G CA 0.167 45.279 45.100 0.020 0.000 0.791 154 G HN 0.567 nan 8.290 nan 0.000 0.502 155 L N 0.212 121.482 121.223 0.080 0.000 2.700 155 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 155 L C 1.614 178.562 176.870 0.130 0.000 1.200 155 L CA 0.059 54.963 54.840 0.107 0.000 0.951 155 L CB 0.133 42.274 42.059 0.135 0.000 1.226 155 L HN 0.227 nan 8.230 nan 0.000 0.489 156 I N 3.377 124.013 120.570 0.111 0.000 2.872 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.291 156 I C 0.677 176.907 176.117 0.189 0.000 1.216 156 I CA 0.370 61.746 61.300 0.126 0.000 1.424 156 I CB 0.125 38.176 38.000 0.084 0.000 1.351 156 I HN 0.491 nan 8.210 nan 0.000 0.592 157 Y N 5.902 126.227 120.300 0.042 0.000 3.057 157 Y HA 0.015 4.565 4.550 -0.000 0.000 0.389 157 Y C 0.557 176.485 175.900 0.048 0.000 1.049 157 Y CA -0.126 58.000 58.100 0.043 0.000 1.876 157 Y CB -0.282 38.194 38.460 0.025 0.000 1.918 157 Y HN 0.524 nan 8.280 nan 0.000 0.446 158 Q N -0.878 118.917 119.800 -0.008 0.000 2.472 158 Q HA 0.338 4.678 4.340 -0.000 0.000 0.281 158 Q C -0.665 175.321 176.000 -0.023 0.000 0.997 158 Q CA -1.080 54.697 55.803 -0.043 0.000 0.828 158 Q CB 1.291 30.036 28.738 0.013 0.000 1.443 158 Q HN 0.266 nan 8.270 nan 0.000 0.390 159 N N 0.723 119.406 118.700 -0.028 0.000 1.243 159 N HA -0.258 4.481 4.740 -0.000 0.000 0.121 159 N C 0.494 176.006 175.510 0.003 0.000 0.850 159 N CA 1.579 54.615 53.050 -0.022 0.000 0.883 159 N CB -0.872 37.599 38.487 -0.027 0.000 1.027 159 N HN 0.864 nan 8.380 nan 0.000 0.616 160 E N 0.118 120.313 120.200 -0.009 0.000 2.152 160 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 160 E C 1.745 178.486 176.600 0.234 0.000 0.983 160 E CA 1.454 57.895 56.400 0.069 0.000 0.818 160 E CB -0.136 29.463 29.700 -0.167 0.000 0.758 160 E HN 0.584 nan 8.360 nan 0.000 0.467 161 S N -0.081 115.702 115.700 0.139 0.000 2.406 161 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 161 S C 2.101 176.781 174.600 0.134 0.000 1.020 161 S CA 0.856 59.146 58.200 0.151 0.000 0.965 161 S CB -0.130 63.133 63.200 0.104 0.000 0.798 161 S HN 0.254 nan 8.310 nan 0.000 0.488 162 G N 0.763 109.601 108.800 0.062 0.000 2.511 162 G HA2 0.299 4.258 3.960 -0.000 0.000 0.217 162 G HA3 0.299 4.258 3.960 -0.000 0.000 0.217 162 G C 1.518 176.379 174.900 -0.064 0.000 1.133 162 G CA 0.471 45.537 45.100 -0.057 0.000 0.792 162 G HN 0.722 nan 8.290 nan 0.000 0.539 163 A N 0.730 123.595 122.820 0.077 0.000 1.930 163 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 163 A C 2.303 179.980 177.584 0.155 0.000 1.176 163 A CA 0.722 52.843 52.037 0.139 0.000 0.632 163 A CB -0.232 18.968 19.000 0.334 0.000 0.819 163 A HN 0.329 nan 8.150 nan 0.000 0.445 164 I N 0.177 120.863 120.570 0.192 0.000 2.179 164 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 164 I C 2.521 178.724 176.117 0.144 0.000 1.088 164 I CA 1.419 62.801 61.300 0.137 0.000 1.357 164 I CB -0.418 37.686 38.000 0.173 0.000 1.051 164 I HN 0.403 nan 8.210 nan 0.000 0.409 165 N N 0.982 119.779 118.700 0.162 0.000 2.069 165 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 165 N C 1.755 177.386 175.510 0.202 0.000 1.031 165 N CA 1.673 54.849 53.050 0.210 0.000 0.852 165 N CB -0.058 38.614 38.487 0.310 0.000 1.018 165 N HN 0.281 nan 8.380 nan 0.000 0.423 166 E N 0.484 120.799 120.200 0.192 0.000 2.072 166 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 166 E C 1.863 178.512 176.600 0.082 0.000 0.985 166 E CA 0.902 57.413 56.400 0.184 0.000 0.801 166 E CB -0.422 29.329 29.700 0.085 0.000 0.750 166 E HN 0.468 nan 8.360 nan 0.000 0.452 167 A N 1.180 124.043 122.820 0.071 0.000 1.972 167 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 167 A C 2.281 179.868 177.584 0.004 0.000 1.169 167 A CA 0.817 52.876 52.037 0.038 0.000 0.635 167 A CB -0.508 18.505 19.000 0.022 0.000 0.810 167 A HN 0.148 nan 8.150 nan 0.000 0.446 168 I N -0.626 119.975 120.570 0.053 0.000 2.163 168 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 168 I C 2.660 178.816 176.117 0.065 0.000 1.081 168 I CA 1.562 62.942 61.300 0.133 0.000 1.353 168 I CB -0.465 37.681 38.000 0.243 0.000 1.054 168 I HN 0.242 nan 8.210 nan 0.000 0.407 169 S N 0.375 115.969 115.700 -0.176 0.000 2.383 169 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 169 S C 1.539 175.934 174.600 -0.342 0.000 1.030 169 S CA 1.432 59.343 58.200 -0.482 0.000 1.002 169 S CB -0.259 62.052 63.200 -1.483 0.000 0.829 169 S HN 0.412 nan 8.310 nan 0.000 0.467 170 D N 0.942 121.254 120.400 -0.148 0.000 2.137 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 170 D C 1.844 178.125 176.300 -0.031 0.000 0.970 170 D CA 0.628 54.682 54.000 0.090 0.000 0.837 170 D CB -0.257 40.628 40.800 0.141 0.000 0.981 170 D HN 0.330 nan 8.370 nan 0.000 0.475 171 I N -0.040 120.458 120.570 -0.119 0.000 2.142 171 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 171 I C 1.873 177.765 176.117 -0.376 0.000 1.078 171 I CA 0.957 62.084 61.300 -0.289 0.000 1.343 171 I CB -0.173 37.518 38.000 -0.515 0.000 1.046 171 I HN -0.103 nan 8.210 nan 0.000 0.405 172 F N 0.457 120.350 119.950 -0.094 0.000 2.502 172 F HA 0.009 4.535 4.527 -0.000 0.000 0.298 172 F C 2.378 178.048 175.800 -0.217 0.000 1.111 172 F CA 0.972 58.890 58.000 -0.137 0.000 1.445 172 F CB -0.894 38.097 39.000 -0.016 0.000 1.081 172 F HN 0.006 nan 8.300 nan 0.000 0.558 173 G N -0.987 107.807 108.800 -0.011 0.000 2.421 173 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 173 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 173 G C 1.750 176.573 174.900 -0.128 0.000 1.143 173 G CA 1.230 46.308 45.100 -0.038 0.000 0.784 173 G HN 0.251 nan 8.290 nan 0.000 0.541 174 T N 1.118 115.577 114.554 -0.158 0.000 2.857 174 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 174 T C 2.283 176.849 174.700 -0.224 0.000 1.048 174 T CA 0.462 62.417 62.100 -0.241 0.000 1.139 174 T CB -0.098 68.597 68.868 -0.289 0.000 0.874 174 T HN 0.028 nan 8.240 nan 0.000 0.455 175 L N 1.092 122.171 121.223 -0.239 0.000 2.083 175 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 175 L C 2.536 179.240 176.870 -0.277 0.000 1.083 175 L CA 1.259 55.982 54.840 -0.195 0.000 0.752 175 L CB -1.000 40.935 42.059 -0.206 0.000 0.899 175 L HN 0.137 nan 8.230 nan 0.000 0.433 176 V N -0.690 118.930 119.914 -0.490 0.000 2.307 176 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 176 V C 2.488 178.487 176.094 -0.159 0.000 1.045 176 V CA 1.775 63.794 62.300 -0.468 0.000 1.024 176 V CB -0.569 30.986 31.823 -0.448 0.000 0.651 176 V HN 0.532 nan 8.190 nan 0.000 0.449 177 E N -0.352 119.729 120.200 -0.198 0.000 2.110 177 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 177 E C 2.056 178.522 176.600 -0.223 0.000 0.988 177 E CA 1.498 57.760 56.400 -0.230 0.000 0.804 177 E CB -0.158 29.346 29.700 -0.327 0.000 0.745 177 E HN 0.563 nan 8.360 nan 0.000 0.458 178 F N -0.415 119.437 119.950 -0.163 0.000 2.163 178 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 178 F C 2.199 177.988 175.800 -0.019 0.000 1.094 178 F CA 1.355 59.283 58.000 -0.119 0.000 1.290 178 F CB -0.691 38.218 39.000 -0.152 0.000 1.017 178 F HN 0.139 nan 8.300 nan 0.000 0.483 179 Y N 0.437 120.785 120.300 0.080 0.000 2.151 179 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 179 Y C 2.243 178.176 175.900 0.054 0.000 1.166 179 Y CA 1.667 59.817 58.100 0.085 0.000 1.163 179 Y CB -0.284 38.241 38.460 0.109 0.000 0.974 179 Y HN -0.019 nan 8.280 nan 0.000 0.511 180 A N -0.406 122.467 122.820 0.088 0.000 2.178 180 A HA 0.020 4.340 4.320 -0.000 0.000 0.211 180 A C 1.032 178.590 177.584 -0.042 0.000 1.157 180 A CA 0.724 52.751 52.037 -0.018 0.000 0.780 180 A CB -0.541 18.517 19.000 0.097 0.000 0.828 180 A HN 0.711 nan 8.150 nan 0.000 0.476 181 N N -1.564 117.113 118.700 -0.039 0.000 2.780 181 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 181 N C -0.002 175.477 175.510 -0.052 0.000 1.102 181 N CA 0.881 53.908 53.050 -0.038 0.000 0.697 181 N CB -1.086 37.387 38.487 -0.023 0.000 1.028 181 N HN 0.406 nan 8.380 nan 0.000 0.554 182 K N 1.468 121.817 120.400 -0.084 0.000 2.758 182 K HA 0.147 4.467 4.320 -0.000 0.000 0.250 182 K C -0.061 176.462 176.600 -0.130 0.000 1.268 182 K CA -0.244 55.998 56.287 -0.075 0.000 1.228 182 K CB -0.591 31.881 32.500 -0.046 0.000 1.715 182 K HN 0.429 nan 8.250 nan 0.000 0.334 183 N N 1.487 120.117 118.700 -0.116 0.000 2.648 183 N HA -0.126 4.614 4.740 -0.000 0.000 0.265 183 N C -2.860 172.494 175.510 -0.259 0.000 1.100 183 N CA 0.166 53.135 53.050 -0.134 0.000 0.715 183 N CB -0.201 38.231 38.487 -0.092 0.000 0.881 183 N HN 0.322 nan 8.380 nan 0.000 0.548 184 P HA 0.377 nan 4.420 nan 0.000 0.279 184 P C -0.548 176.309 177.300 -0.740 0.000 1.252 184 P CA -0.088 62.483 63.100 -0.883 0.000 0.811 184 P CB 0.976 31.671 31.700 -1.675 0.000 1.035 185 D N -1.217 118.731 120.400 -0.752 0.000 2.838 185 D HA 0.329 4.969 4.640 -0.000 0.000 0.334 185 D C -1.316 174.772 176.300 -0.353 0.000 1.315 185 D CA -0.581 53.248 54.000 -0.286 0.000 0.917 185 D CB 0.075 40.832 40.800 -0.073 0.000 1.435 185 D HN 0.253 nan 8.370 nan 0.000 0.517 186 W N 0.086 121.433 121.300 0.078 0.000 2.390 186 W HA 0.385 5.045 4.660 -0.000 0.000 0.397 186 W C -0.379 176.150 176.519 0.016 0.000 0.839 186 W CA -0.422 56.982 57.345 0.099 0.000 2.576 186 W CB 0.749 30.308 29.460 0.165 0.000 1.346 186 W HN 0.026 nan 8.180 nan 0.000 0.708 187 E N 0.972 121.236 120.200 0.107 0.000 2.244 187 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 187 E C -0.394 176.206 176.600 -0.000 0.000 0.914 187 E CA -0.868 55.569 56.400 0.061 0.000 0.794 187 E CB 2.607 32.337 29.700 0.049 0.000 1.210 187 E HN -0.145 nan 8.360 nan 0.000 0.414 188 I N 0.717 121.282 120.570 -0.009 0.000 2.362 188 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 188 I C 1.205 177.271 176.117 -0.085 0.000 0.994 188 I CA -0.251 61.026 61.300 -0.039 0.000 1.158 188 I CB 0.557 38.551 38.000 -0.010 0.000 1.315 188 I HN 0.804 nan 8.210 nan 0.000 0.451 189 G N 5.321 114.095 108.800 -0.043 0.000 2.168 189 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.263 189 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.263 189 G C 1.109 176.044 174.900 0.059 0.000 0.977 189 G CA 0.638 45.746 45.100 0.014 0.000 0.659 189 G HN 0.785 nan 8.290 nan 0.000 0.533 190 E N 0.699 120.909 120.200 0.018 0.000 2.147 190 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 190 E C 1.387 178.028 176.600 0.068 0.000 1.005 190 E CA 1.898 58.329 56.400 0.051 0.000 0.810 190 E CB -0.421 29.291 29.700 0.020 0.000 0.736 190 E HN 0.431 nan 8.360 nan 0.000 0.460 191 D N 0.482 120.911 120.400 0.049 0.000 2.234 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 191 D C 2.001 178.350 176.300 0.082 0.000 0.962 191 D CA 1.763 55.790 54.000 0.044 0.000 0.855 191 D CB 0.387 41.193 40.800 0.009 0.000 0.951 191 D HN 0.357 nan 8.370 nan 0.000 0.500 192 V N -2.623 117.377 119.914 0.143 0.000 3.645 192 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 192 V C 0.441 176.683 176.094 0.247 0.000 1.356 192 V CA -0.473 61.958 62.300 0.218 0.000 1.051 192 V CB -0.711 31.289 31.823 0.294 0.000 0.828 192 V HN -0.107 nan 8.190 nan 0.000 0.441 193 Y N 3.654 123.932 120.300 -0.036 0.000 2.319 193 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 193 Y C 1.282 177.035 175.900 -0.244 0.000 1.133 193 Y CA 0.184 58.104 58.100 -0.300 0.000 1.265 193 Y CB 0.718 39.014 38.460 -0.274 0.000 1.218 193 Y HN 0.572 nan 8.280 nan 0.000 0.508 194 T N 5.231 119.272 114.554 -0.854 0.000 2.473 194 T HA -0.136 4.214 4.350 -0.000 0.000 0.503 194 T C -1.943 172.588 174.700 -0.282 0.000 0.806 194 T CA -0.014 61.718 62.100 -0.613 0.000 2.696 194 T CB -0.924 67.502 68.868 -0.736 0.000 1.618 194 T HN 0.640 nan 8.240 nan 0.000 0.428 195 P HA -0.030 nan 4.420 nan 0.000 0.220 195 P C 1.725 178.978 177.300 -0.079 0.000 1.144 195 P CA 1.554 64.599 63.100 -0.092 0.000 0.800 195 P CB -0.415 31.254 31.700 -0.051 0.000 0.772 196 G N -1.243 107.494 108.800 -0.105 0.000 2.603 196 G HA2 0.056 4.016 3.960 -0.000 0.000 0.214 196 G HA3 0.056 4.016 3.960 -0.000 0.000 0.214 196 G C 0.536 175.393 174.900 -0.072 0.000 1.140 196 G CA 0.118 45.172 45.100 -0.077 0.000 0.800 196 G HN 0.114 nan 8.290 nan 0.000 0.533 197 I N 0.600 121.112 120.570 -0.096 0.000 2.566 197 I HA 0.539 4.709 4.170 -0.000 0.000 0.303 197 I C 0.082 176.174 176.117 -0.041 0.000 0.983 197 I CA -1.768 59.492 61.300 -0.067 0.000 1.235 197 I CB 1.132 39.085 38.000 -0.078 0.000 1.386 197 I HN -0.106 nan 8.210 nan 0.000 0.494 198 S N 1.692 117.384 115.700 -0.012 0.000 2.536 198 S HA 0.666 5.136 4.470 -0.000 0.000 0.298 198 S C 0.639 175.254 174.600 0.026 0.000 1.083 198 S CA 0.234 58.436 58.200 0.004 0.000 0.995 198 S CB 1.393 64.592 63.200 -0.001 0.000 1.058 198 S HN 1.289 nan 8.310 nan 0.000 0.488 199 G N 2.958 111.780 108.800 0.037 0.000 2.184 199 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 199 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 199 G C -0.134 174.825 174.900 0.098 0.000 0.975 199 G CA 0.699 45.833 45.100 0.057 0.000 0.642 199 G HN 0.964 nan 8.290 nan 0.000 0.536 200 D N 0.027 120.496 120.400 0.115 0.000 2.529 200 D HA 0.790 5.429 4.640 -0.000 0.000 0.273 200 D C 0.440 176.852 176.300 0.186 0.000 1.197 200 D CA 0.108 54.229 54.000 0.201 0.000 1.070 200 D CB 1.293 42.207 40.800 0.190 0.000 1.134 200 D HN 1.105 nan 8.370 nan 0.000 0.590 201 S N -1.682 114.064 115.700 0.075 0.000 2.636 201 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 201 S C 0.254 174.415 174.600 -0.732 0.000 1.147 201 S CA -0.763 57.356 58.200 -0.135 0.000 0.815 201 S CB 0.706 63.877 63.200 -0.049 0.000 1.119 201 S HN 0.296 nan 8.310 nan 0.000 0.470 202 L N 1.059 121.784 121.223 -0.831 0.000 1.994 202 L HA 0.365 4.705 4.340 -0.000 0.000 0.208 202 L C 0.963 177.441 176.870 -0.652 0.000 1.071 202 L CA 1.817 56.094 54.840 -0.938 0.000 0.745 202 L CB -0.669 41.033 42.059 -0.594 0.000 0.892 202 L HN 0.779 nan 8.230 nan 0.000 0.431 203 R N -2.057 118.232 120.500 -0.352 0.000 2.774 203 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 203 R C -1.114 175.249 176.300 0.106 0.000 1.000 203 R CA -0.491 55.563 56.100 -0.077 0.000 0.906 203 R CB 1.784 32.098 30.300 0.023 0.000 1.227 203 R HN 0.012 nan 8.270 nan 0.000 0.468 204 S N 1.100 116.960 115.700 0.266 0.000 2.472 204 S HA 0.357 4.827 4.470 -0.000 0.000 0.303 204 S C 0.519 175.171 174.600 0.087 0.000 1.099 204 S CA -0.628 57.687 58.200 0.193 0.000 1.077 204 S CB 1.197 64.491 63.200 0.157 0.000 1.031 204 S HN 0.665 nan 8.310 nan 0.000 0.487 205 M N 3.009 122.653 119.600 0.072 0.000 2.466 205 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 205 M C 2.270 178.440 176.300 -0.217 0.000 1.122 205 M CA 0.671 56.001 55.300 0.050 0.000 1.157 205 M CB -0.305 32.446 32.600 0.253 0.000 1.352 205 M HN 0.794 nan 8.290 nan 0.000 0.464 206 S N -0.362 115.068 115.700 -0.450 0.000 2.402 206 S HA -0.109 4.360 4.470 -0.000 0.000 0.229 206 S C 0.679 174.891 174.600 -0.646 0.000 1.021 206 S CA 1.276 58.779 58.200 -1.162 0.000 0.974 206 S CB -0.122 62.523 63.200 -0.925 0.000 0.800 206 S HN 0.411 nan 8.310 nan 0.000 0.484 207 D N 0.851 121.056 120.400 -0.326 0.000 2.714 207 D HA 0.400 5.040 4.640 -0.000 0.000 0.264 207 D C -2.484 173.752 176.300 -0.106 0.000 1.231 207 D CA -2.013 51.870 54.000 -0.194 0.000 0.802 207 D CB 1.282 41.974 40.800 -0.180 0.000 1.319 207 D HN -0.056 nan 8.370 nan 0.000 0.528 208 P HA -0.104 nan 4.420 nan 0.000 0.217 208 P C 1.225 178.539 177.300 0.024 0.000 1.148 208 P CA 0.994 64.115 63.100 0.035 0.000 0.828 208 P CB 0.264 32.002 31.700 0.064 0.000 0.783 209 A N -0.339 122.479 122.820 -0.003 0.000 2.125 209 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 209 A C 2.222 179.742 177.584 -0.107 0.000 1.156 209 A CA 1.387 53.416 52.037 -0.013 0.000 0.671 209 A CB -1.153 17.861 19.000 0.024 0.000 0.794 209 A HN 0.125 nan 8.150 nan 0.000 0.459 210 K N -1.159 119.086 120.400 -0.259 0.000 2.089 210 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 210 K C 0.702 176.914 176.600 -0.646 0.000 1.048 210 K CA 2.149 58.110 56.287 -0.544 0.000 0.926 210 K CB -0.282 31.714 32.500 -0.841 0.000 0.714 210 K HN 0.693 nan 8.250 nan 0.000 0.448 211 Y N -1.309 118.996 120.300 0.009 0.000 2.555 211 Y HA 0.258 4.808 4.550 -0.000 0.000 0.259 211 Y C 1.014 176.922 175.900 0.013 0.000 1.179 211 Y CA -0.159 57.947 58.100 0.011 0.000 1.230 211 Y CB 1.373 39.834 38.460 0.001 0.000 1.146 211 Y HN 0.271 nan 8.280 nan 0.000 0.526 212 G N 0.247 109.099 108.800 0.087 0.000 2.136 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 212 G C -0.520 174.432 174.900 0.086 0.000 0.989 212 G CA -0.140 45.005 45.100 0.076 0.000 0.682 212 G HN 0.265 nan 8.290 nan 0.000 0.522 213 D N 1.676 122.139 120.400 0.105 0.000 2.256 213 D HA 0.418 5.058 4.640 -0.000 0.000 0.250 213 D C -1.584 174.791 176.300 0.125 0.000 1.093 213 D CA -1.108 52.960 54.000 0.112 0.000 0.882 213 D CB 1.458 42.335 40.800 0.129 0.000 1.185 213 D HN 0.211 nan 8.370 nan 0.000 0.437 214 P HA 0.010 nan 4.420 nan 0.000 0.267 214 P C -0.170 177.255 177.300 0.208 0.000 1.200 214 P CA -0.058 63.149 63.100 0.179 0.000 0.772 214 P CB 0.856 32.664 31.700 0.181 0.000 0.855 215 D N -1.167 119.400 120.400 0.278 0.000 2.540 215 D HA 0.094 4.733 4.640 -0.000 0.000 0.229 215 D C 0.091 176.691 176.300 0.500 0.000 1.250 215 D CA 0.151 54.347 54.000 0.327 0.000 0.817 215 D CB -0.262 40.730 40.800 0.320 0.000 1.060 215 D HN 0.418 nan 8.370 nan 0.000 0.508 216 H N -0.550 118.700 119.070 0.300 0.000 2.974 216 H HA 0.085 4.640 4.556 -0.000 0.000 0.366 216 H C -0.640 174.824 175.328 0.227 0.000 1.155 216 H CA -0.570 55.612 56.048 0.223 0.000 1.186 216 H CB 1.570 31.330 29.762 -0.005 0.000 1.799 216 H HN -0.202 nan 8.280 nan 0.000 0.541 217 Y N 2.953 123.105 120.300 -0.247 0.000 2.315 217 Y HA -0.243 4.306 4.550 -0.000 0.000 0.288 217 Y C 2.491 178.447 175.900 0.094 0.000 1.154 217 Y CA 2.306 60.416 58.100 0.016 0.000 1.229 217 Y CB 0.025 38.470 38.460 -0.026 0.000 0.980 217 Y HN 0.565 nan 8.280 nan 0.000 0.540 218 S N -1.328 114.523 115.700 0.250 0.000 2.555 218 S HA -0.085 4.384 4.470 -0.000 0.000 0.230 218 S C 1.649 176.270 174.600 0.036 0.000 0.978 218 S CA 0.849 59.117 58.200 0.113 0.000 0.934 218 S CB -0.253 63.050 63.200 0.172 0.000 0.766 218 S HN 0.435 nan 8.310 nan 0.000 0.533 219 K N 0.589 121.031 120.400 0.070 0.000 2.354 219 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 219 K C 0.796 177.429 176.600 0.055 0.000 1.038 219 K CA -0.387 55.948 56.287 0.081 0.000 1.052 219 K CB 0.186 32.780 32.500 0.156 0.000 0.861 219 K HN 0.277 nan 8.250 nan 0.000 0.535 220 R N 1.009 121.481 120.500 -0.046 0.000 2.587 220 R HA -0.161 4.179 4.340 -0.000 0.000 0.268 220 R C -0.830 175.475 176.300 0.010 0.000 0.978 220 R CA 0.430 56.480 56.100 -0.084 0.000 1.097 220 R CB 0.144 30.177 30.300 -0.445 0.000 0.917 220 R HN 0.005 nan 8.270 nan 0.000 0.414 221 Y N 3.205 123.472 120.300 -0.056 0.000 2.320 221 Y HA 0.151 4.701 4.550 -0.000 0.000 0.334 221 Y C 0.639 176.502 175.900 -0.062 0.000 1.055 221 Y CA -0.125 57.954 58.100 -0.035 0.000 1.143 221 Y CB 1.533 39.996 38.460 0.005 0.000 1.193 221 Y HN 0.702 nan 8.280 nan 0.000 0.477 222 T N 1.191 115.352 114.554 -0.654 0.000 3.054 222 T HA 0.345 4.695 4.350 -0.000 0.000 0.255 222 T C 1.027 175.295 174.700 -0.721 0.000 1.035 222 T CA 0.202 61.955 62.100 -0.580 0.000 0.941 222 T CB -0.155 68.535 68.868 -0.297 0.000 1.026 222 T HN 0.739 nan 8.240 nan 0.000 0.533 223 G N 1.112 109.152 108.800 -1.267 0.000 2.529 223 G HA2 0.321 4.281 3.960 -0.000 0.000 0.234 223 G HA3 0.321 4.281 3.960 -0.000 0.000 0.234 223 G C 0.754 175.439 174.900 -0.359 0.000 1.527 223 G CA 0.407 45.150 45.100 -0.594 0.000 1.062 223 G HN 0.235 nan 8.290 nan 0.000 0.558 224 T N 0.039 114.568 114.554 -0.041 0.000 3.000 224 T HA 0.127 4.477 4.350 -0.000 0.000 0.248 224 T C 1.183 175.997 174.700 0.189 0.000 1.034 224 T CA 0.454 62.605 62.100 0.085 0.000 1.060 224 T CB -0.019 68.881 68.868 0.053 0.000 0.983 224 T HN 0.635 nan 8.240 nan 0.000 0.482 225 Q N 1.296 121.275 119.800 0.297 0.000 2.500 225 Q HA 0.323 4.663 4.340 -0.000 0.000 0.215 225 Q C -0.177 175.943 176.000 0.200 0.000 1.062 225 Q CA -0.319 55.592 55.803 0.181 0.000 0.996 225 Q CB 0.022 28.832 28.738 0.119 0.000 1.239 225 Q HN 0.003 nan 8.270 nan 0.000 0.578 226 D N 0.055 120.536 120.400 0.134 0.000 2.708 226 D HA -0.254 4.386 4.640 -0.000 0.000 0.236 226 D C -1.110 175.270 176.300 0.134 0.000 1.146 226 D CA 1.312 55.403 54.000 0.152 0.000 0.662 226 D CB -1.848 39.046 40.800 0.157 0.000 1.059 226 D HN 0.909 nan 8.370 nan 0.000 0.428 227 N N -1.209 117.557 118.700 0.110 0.000 2.727 227 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 227 N C 0.751 176.289 175.510 0.047 0.000 1.048 227 N CA 1.273 54.361 53.050 0.064 0.000 0.714 227 N CB -1.195 37.307 38.487 0.025 0.000 0.959 227 N HN 0.844 nan 8.380 nan 0.000 0.544 228 G N -1.416 107.450 108.800 0.110 0.000 2.171 228 G HA2 0.115 4.074 3.960 -0.000 0.000 0.238 228 G HA3 0.115 4.074 3.960 -0.000 0.000 0.238 228 G C 0.788 175.799 174.900 0.184 0.000 1.039 228 G CA 0.422 45.576 45.100 0.090 0.000 0.759 228 G HN 1.554 nan 8.290 nan 0.000 0.501 229 G N -2.194 106.786 108.800 0.300 0.000 2.295 229 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.287 229 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.287 229 G C 1.279 176.268 174.900 0.148 0.000 1.055 229 G CA 0.685 45.952 45.100 0.279 0.000 0.922 229 G HN 1.500 nan 8.290 nan 0.000 0.503 230 V N -0.720 119.209 119.914 0.024 0.000 2.392 230 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 230 V C 2.239 178.229 176.094 -0.173 0.000 1.059 230 V CA 2.750 64.953 62.300 -0.162 0.000 1.051 230 V CB -0.463 31.072 31.823 -0.479 0.000 0.658 230 V HN 0.721 nan 8.190 nan 0.000 0.455 231 H N -1.810 117.291 119.070 0.052 0.000 2.551 231 H HA 0.310 4.866 4.556 -0.000 0.000 0.271 231 H C 1.728 177.102 175.328 0.077 0.000 0.984 231 H CA 0.404 56.503 56.048 0.086 0.000 1.164 231 H CB 0.157 29.969 29.762 0.082 0.000 1.437 231 H HN 0.372 nan 8.280 nan 0.000 0.550 232 I N -0.223 120.444 120.570 0.162 0.000 2.726 232 I HA -0.085 4.085 4.170 -0.000 0.000 0.243 232 I C 1.377 177.594 176.117 0.167 0.000 1.082 232 I CA 0.244 61.618 61.300 0.122 0.000 1.447 232 I CB 0.030 38.049 38.000 0.032 0.000 1.250 232 I HN 0.091 nan 8.210 nan 0.000 0.453 233 N N 1.266 120.095 118.700 0.215 0.000 2.520 233 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 233 N C 1.908 177.612 175.510 0.323 0.000 1.068 233 N CA 1.386 54.622 53.050 0.309 0.000 0.911 233 N CB -0.316 38.381 38.487 0.350 0.000 0.961 233 N HN 0.389 nan 8.380 nan 0.000 0.446 234 S N -0.536 115.291 115.700 0.212 0.000 2.419 234 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 234 S C 2.133 176.798 174.600 0.108 0.000 1.016 234 S CA 1.068 59.350 58.200 0.137 0.000 0.974 234 S CB -0.833 62.434 63.200 0.111 0.000 0.786 234 S HN 0.309 nan 8.310 nan 0.000 0.492 235 G N 2.057 110.936 108.800 0.132 0.000 2.462 235 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 235 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 235 G C 1.339 176.291 174.900 0.088 0.000 1.121 235 G CA 0.991 46.155 45.100 0.107 0.000 0.758 235 G HN 0.614 nan 8.290 nan 0.000 0.559 236 I N 0.834 121.480 120.570 0.126 0.000 2.179 236 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 236 I C 2.479 178.580 176.117 -0.027 0.000 1.088 236 I CA 0.743 62.117 61.300 0.124 0.000 1.357 236 I CB -0.232 37.966 38.000 0.330 0.000 1.051 236 I HN 0.077 nan 8.210 nan 0.000 0.409 237 I N 0.757 121.249 120.570 -0.131 0.000 2.286 237 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 237 I C 2.133 178.184 176.117 -0.110 0.000 1.104 237 I CA 1.385 62.583 61.300 -0.169 0.000 1.397 237 I CB -1.641 36.252 38.000 -0.178 0.000 1.072 237 I HN 0.282 nan 8.210 nan 0.000 0.417 238 N N 1.516 120.183 118.700 -0.054 0.000 2.120 238 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 238 N C 1.822 177.318 175.510 -0.024 0.000 1.024 238 N CA 1.202 54.240 53.050 -0.020 0.000 0.852 238 N CB -0.291 38.218 38.487 0.037 0.000 1.003 238 N HN 0.246 nan 8.380 nan 0.000 0.424 239 K N 1.175 121.545 120.400 -0.050 0.000 2.002 239 K HA 0.064 4.384 4.320 -0.000 0.000 0.209 239 K C 1.826 178.355 176.600 -0.118 0.000 1.048 239 K CA 1.444 57.676 56.287 -0.091 0.000 0.930 239 K CB -0.731 31.696 32.500 -0.121 0.000 0.714 239 K HN 0.100 nan 8.250 nan 0.000 0.438 240 A N 0.539 123.246 122.820 -0.189 0.000 1.883 240 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 240 A C 2.387 179.809 177.584 -0.270 0.000 1.186 240 A CA 2.310 54.154 52.037 -0.323 0.000 0.624 240 A CB -1.201 17.393 19.000 -0.676 0.000 0.822 240 A HN 0.447 nan 8.150 nan 0.000 0.444 241 A N -1.653 121.038 122.820 -0.216 0.000 1.902 241 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 241 A C 2.157 179.612 177.584 -0.215 0.000 1.181 241 A CA 1.677 53.573 52.037 -0.235 0.000 0.623 241 A CB -0.806 17.983 19.000 -0.351 0.000 0.818 241 A HN 0.781 nan 8.150 nan 0.000 0.443 242 Y N -0.281 119.833 120.300 -0.311 0.000 2.200 242 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 242 Y C 1.948 177.561 175.900 -0.479 0.000 1.137 242 Y CA 1.640 59.419 58.100 -0.534 0.000 1.163 242 Y CB -0.173 38.022 38.460 -0.443 0.000 0.988 242 Y HN 0.199 nan 8.280 nan 0.000 0.518 243 L N 0.505 121.461 121.223 -0.444 0.000 2.056 243 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 243 L C 2.343 179.005 176.870 -0.347 0.000 1.078 243 L CA 1.582 56.194 54.840 -0.380 0.000 0.749 243 L CB -1.089 40.861 42.059 -0.181 0.000 0.901 243 L HN 0.357 nan 8.230 nan 0.000 0.433 244 I N -1.773 118.640 120.570 -0.261 0.000 2.264 244 I HA -0.330 3.839 4.170 -0.000 0.000 0.248 244 I C 2.647 178.645 176.117 -0.198 0.000 1.111 244 I CA 1.435 62.635 61.300 -0.167 0.000 1.382 244 I CB -0.356 37.613 38.000 -0.052 0.000 1.060 244 I HN 0.258 nan 8.210 nan 0.000 0.418 245 S N 0.004 115.525 115.700 -0.299 0.000 2.325 245 S HA -0.132 4.338 4.470 -0.000 0.000 0.214 245 S C 1.995 176.368 174.600 -0.378 0.000 1.031 245 S CA 1.038 59.062 58.200 -0.293 0.000 0.972 245 S CB 0.043 63.075 63.200 -0.279 0.000 0.908 245 S HN 0.329 nan 8.310 nan 0.000 0.453 246 Q N 0.341 119.775 119.800 -0.610 0.000 2.250 246 Q HA 0.326 4.665 4.340 -0.000 0.000 0.200 246 Q C 1.312 177.060 176.000 -0.420 0.000 0.941 246 Q CA 0.777 56.231 55.803 -0.582 0.000 0.872 246 Q CB -0.487 27.619 28.738 -1.053 0.000 0.965 246 Q HN 0.665 nan 8.270 nan 0.000 0.480 247 G N -0.542 108.018 108.800 -0.400 0.000 2.756 247 G HA2 0.244 4.204 3.960 -0.000 0.000 0.678 247 G HA3 0.244 4.204 3.960 -0.000 0.000 0.678 247 G C -0.033 174.753 174.900 -0.190 0.000 1.349 247 G CA -0.108 44.852 45.100 -0.233 0.000 0.847 247 G HN 0.766 nan 8.290 nan 0.000 0.548 248 G N -2.375 106.368 108.800 -0.095 0.000 2.359 248 G HA2 0.612 4.572 3.960 -0.000 0.000 0.314 248 G HA3 0.612 4.572 3.960 -0.000 0.000 0.314 248 G C -0.693 174.211 174.900 0.008 0.000 1.364 248 G CA 0.503 45.581 45.100 -0.038 0.000 0.978 248 G HN 1.774 nan 8.290 nan 0.000 0.615 249 T N 0.711 115.287 114.554 0.035 0.000 2.821 249 T HA 0.539 4.889 4.350 -0.000 0.000 0.307 249 T C -0.647 174.120 174.700 0.111 0.000 1.034 249 T CA -0.205 61.930 62.100 0.058 0.000 0.953 249 T CB 0.913 69.797 68.868 0.027 0.000 0.968 249 T HN 0.728 nan 8.240 nan 0.000 0.462 250 H N 1.894 120.986 119.070 0.037 0.000 2.481 250 H HA 0.333 4.888 4.556 -0.000 0.000 0.333 250 H C -0.433 174.986 175.328 0.152 0.000 1.066 250 H CA -1.045 55.035 56.048 0.054 0.000 1.209 250 H CB 0.174 30.005 29.762 0.114 0.000 1.445 250 H HN 0.702 nan 8.280 nan 0.000 0.488 251 Y N 3.068 123.223 120.300 -0.242 0.000 3.305 251 Y HA -0.296 4.254 4.550 -0.000 0.000 0.212 251 Y C 1.631 177.489 175.900 -0.071 0.000 1.248 251 Y CA 1.313 59.293 58.100 -0.201 0.000 1.359 251 Y CB -1.282 37.013 38.460 -0.275 0.000 1.407 251 Y HN 1.110 nan 8.280 nan 0.000 0.572 252 G N -1.843 106.988 108.800 0.052 0.000 2.184 252 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 252 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 252 G C -0.053 174.886 174.900 0.065 0.000 0.975 252 G CA 0.080 45.210 45.100 0.051 0.000 0.642 252 G HN 0.645 nan 8.290 nan 0.000 0.536 253 V N 1.603 121.576 119.914 0.100 0.000 2.383 253 V HA 0.610 4.730 4.120 -0.000 0.000 0.275 253 V C 0.576 176.720 176.094 0.083 0.000 1.036 253 V CA -0.197 62.161 62.300 0.097 0.000 0.889 253 V CB 1.632 33.531 31.823 0.127 0.000 0.985 253 V HN 0.299 nan 8.190 nan 0.000 0.459 254 S N 3.937 119.668 115.700 0.051 0.000 2.499 254 S HA 0.631 5.101 4.470 -0.000 0.000 0.279 254 S C -0.254 174.357 174.600 0.017 0.000 1.219 254 S CA -0.493 57.725 58.200 0.030 0.000 1.062 254 S CB 1.474 64.684 63.200 0.016 0.000 0.978 254 S HN 0.505 nan 8.310 nan 0.000 0.489 255 V N 3.750 123.661 119.914 -0.004 0.000 2.487 255 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 255 V C -0.203 175.857 176.094 -0.056 0.000 1.028 255 V CA -0.849 61.433 62.300 -0.029 0.000 0.860 255 V CB 1.759 33.552 31.823 -0.049 0.000 0.991 255 V HN 0.637 nan 8.190 nan 0.000 0.427 256 V N 3.583 123.465 119.914 -0.053 0.000 2.498 256 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 256 V C 1.044 177.080 176.094 -0.097 0.000 1.048 256 V CA 0.007 62.266 62.300 -0.068 0.000 0.967 256 V CB 1.502 33.294 31.823 -0.052 0.000 0.988 256 V HN 1.009 nan 8.190 nan 0.000 0.473 257 G N 3.578 112.303 108.800 -0.125 0.000 2.415 257 G HA2 0.474 4.434 3.960 -0.000 0.000 0.269 257 G HA3 0.474 4.434 3.960 -0.000 0.000 0.269 257 G C 0.564 175.385 174.900 -0.132 0.000 1.209 257 G CA -0.487 44.518 45.100 -0.158 0.000 0.835 257 G HN 0.963 nan 8.290 nan 0.000 0.534 258 I N -0.024 120.469 120.570 -0.129 0.000 3.956 258 I HA 0.510 4.680 4.170 -0.000 0.000 0.333 258 I C 0.865 176.914 176.117 -0.113 0.000 1.302 258 I CA 0.104 61.329 61.300 -0.126 0.000 1.122 258 I CB -0.334 37.579 38.000 -0.145 0.000 1.013 258 I HN 0.853 nan 8.210 nan 0.000 0.405 259 G N 3.041 111.772 108.800 -0.115 0.000 2.712 259 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.686 259 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.686 259 G C 0.471 175.341 174.900 -0.050 0.000 1.321 259 G CA -0.101 44.946 45.100 -0.089 0.000 0.813 259 G HN 0.644 nan 8.290 nan 0.000 0.599 260 R N 0.242 120.720 120.500 -0.036 0.000 2.236 260 R HA 0.074 4.413 4.340 -0.000 0.000 0.208 260 R C 1.448 177.769 176.300 0.034 0.000 1.036 260 R CA 1.636 57.737 56.100 0.002 0.000 1.001 260 R CB -0.057 30.211 30.300 -0.055 0.000 0.896 260 R HN 0.486 nan 8.270 nan 0.000 0.464 261 D N 1.239 121.664 120.400 0.043 0.000 2.091 261 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 261 D C 1.538 177.919 176.300 0.134 0.000 0.980 261 D CA 1.409 55.457 54.000 0.080 0.000 0.831 261 D CB 0.234 41.060 40.800 0.042 0.000 0.987 261 D HN 0.210 nan 8.370 nan 0.000 0.460 262 K N -0.277 120.185 120.400 0.103 0.000 2.103 262 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 262 K C 1.969 178.690 176.600 0.201 0.000 1.052 262 K CA 0.460 56.833 56.287 0.144 0.000 0.945 262 K CB -0.088 32.383 32.500 -0.048 0.000 0.722 262 K HN 0.099 nan 8.250 nan 0.000 0.443 263 L N 0.784 122.097 121.223 0.149 0.000 2.017 263 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 263 L C 2.127 179.161 176.870 0.272 0.000 1.073 263 L CA 2.168 57.129 54.840 0.201 0.000 0.745 263 L CB -1.065 41.037 42.059 0.072 0.000 0.894 263 L HN 0.169 nan 8.230 nan 0.000 0.432 264 G N -0.498 108.437 108.800 0.225 0.000 2.469 264 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.219 264 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.219 264 G C 1.734 176.988 174.900 0.590 0.000 1.150 264 G CA 1.162 46.480 45.100 0.363 0.000 0.763 264 G HN 0.518 nan 8.290 nan 0.000 0.561 265 K N -0.130 120.556 120.400 0.477 0.000 2.116 265 K HA 0.170 4.489 4.320 -0.000 0.000 0.203 265 K C 2.466 179.316 176.600 0.416 0.000 1.052 265 K CA 0.501 57.068 56.287 0.465 0.000 0.952 265 K CB -0.210 32.511 32.500 0.368 0.000 0.729 265 K HN 0.344 nan 8.250 nan 0.000 0.446 266 I N 0.399 121.209 120.570 0.399 0.000 2.315 266 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 266 I C 1.750 178.019 176.117 0.253 0.000 1.117 266 I CA 1.153 62.632 61.300 0.298 0.000 1.404 266 I CB -0.144 38.036 38.000 0.301 0.000 1.071 266 I HN 0.130 nan 8.210 nan 0.000 0.419 267 F N -0.431 119.678 119.950 0.265 0.000 2.171 267 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 267 F C 2.456 178.472 175.800 0.361 0.000 1.090 267 F CA 1.650 59.821 58.000 0.285 0.000 1.293 267 F CB -0.533 38.593 39.000 0.210 0.000 1.013 267 F HN 0.039 nan 8.300 nan 0.000 0.486 268 Y N 0.697 121.269 120.300 0.454 0.000 2.293 268 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 268 Y C 2.602 178.532 175.900 0.051 0.000 1.137 268 Y CA 1.523 59.696 58.100 0.122 0.000 1.202 268 Y CB -0.250 38.060 38.460 -0.250 0.000 0.990 268 Y HN -0.081 nan 8.280 nan 0.000 0.537 269 R N 0.002 120.563 120.500 0.101 0.000 2.075 269 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 269 R C 2.327 178.615 176.300 -0.020 0.000 1.114 269 R CA 1.091 57.192 56.100 0.001 0.000 0.972 269 R CB -0.447 29.923 30.300 0.116 0.000 0.869 269 R HN 0.349 nan 8.270 nan 0.000 0.437 270 A N 1.338 124.196 122.820 0.064 0.000 1.873 270 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 270 A C 2.057 179.653 177.584 0.019 0.000 1.186 270 A CA 1.323 53.423 52.037 0.105 0.000 0.616 270 A CB -0.675 18.288 19.000 -0.061 0.000 0.823 270 A HN 0.405 nan 8.150 nan 0.000 0.442 271 L N 0.386 121.599 121.223 -0.016 0.000 2.046 271 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 271 L C 2.522 179.271 176.870 -0.200 0.000 1.077 271 L CA 2.991 57.796 54.840 -0.059 0.000 0.747 271 L CB -0.694 41.354 42.059 -0.019 0.000 0.896 271 L HN 0.522 nan 8.230 nan 0.000 0.432 272 T N -4.970 109.363 114.554 -0.367 0.000 3.054 272 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 272 T C 1.682 176.192 174.700 -0.317 0.000 1.092 272 T CA 0.415 62.285 62.100 -0.383 0.000 1.121 272 T CB 0.010 68.513 68.868 -0.608 0.000 0.912 272 T HN 0.315 nan 8.240 nan 0.000 0.489 273 Q N -0.267 119.297 119.800 -0.393 0.000 2.462 273 Q HA 0.300 4.639 4.340 -0.000 0.000 0.224 273 Q C 0.946 176.526 176.000 -0.701 0.000 0.911 273 Q CA 0.934 56.366 55.803 -0.618 0.000 0.925 273 Q CB 0.011 28.134 28.738 -1.025 0.000 1.063 273 Q HN 0.689 nan 8.270 nan 0.000 0.572 274 Y N -0.417 119.837 120.300 -0.077 0.000 2.430 274 Y HA 0.325 4.875 4.550 -0.000 0.000 0.248 274 Y C 0.647 176.513 175.900 -0.056 0.000 1.108 274 Y CA -0.438 57.623 58.100 -0.065 0.000 1.264 274 Y CB 0.723 39.139 38.460 -0.074 0.000 1.172 274 Y HN -0.118 nan 8.280 nan 0.000 0.520 275 L N 1.369 122.643 121.223 0.086 0.000 2.417 275 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 275 L C 0.705 177.592 176.870 0.028 0.000 1.158 275 L CA -0.139 54.733 54.840 0.053 0.000 0.819 275 L CB 0.901 42.988 42.059 0.047 0.000 1.112 275 L HN 0.146 nan 8.230 nan 0.000 0.458 276 T N -1.399 113.176 114.554 0.034 0.000 2.907 276 T HA 0.438 4.788 4.350 -0.000 0.000 0.290 276 T C -2.303 172.418 174.700 0.035 0.000 1.066 276 T CA -1.904 60.211 62.100 0.025 0.000 1.012 276 T CB 2.041 70.922 68.868 0.023 0.000 1.184 276 T HN 0.238 nan 8.240 nan 0.000 0.522 277 P HA 0.103 nan 4.420 nan 0.000 0.225 277 P C 0.825 178.155 177.300 0.049 0.000 1.148 277 P CA 0.777 63.901 63.100 0.040 0.000 0.779 277 P CB 0.084 31.801 31.700 0.028 0.000 0.780 278 T N -1.992 112.587 114.554 0.042 0.000 3.132 278 T HA 0.172 4.521 4.350 -0.000 0.000 0.274 278 T C 0.567 175.297 174.700 0.050 0.000 1.011 278 T CA -0.097 62.029 62.100 0.044 0.000 0.899 278 T CB -0.216 68.669 68.868 0.029 0.000 1.089 278 T HN -0.047 nan 8.240 nan 0.000 0.543 279 S N 3.660 119.395 115.700 0.059 0.000 2.558 279 S HA 0.115 4.585 4.470 -0.000 0.000 0.291 279 S C 0.607 175.269 174.600 0.103 0.000 1.306 279 S CA -0.208 58.032 58.200 0.067 0.000 1.056 279 S CB 0.189 63.433 63.200 0.073 0.000 0.836 279 S HN 0.738 nan 8.310 nan 0.000 0.504 280 N N 0.494 119.260 118.700 0.109 0.000 2.815 280 N HA 0.348 5.088 4.740 -0.000 0.000 0.315 280 N C -0.081 175.599 175.510 0.285 0.000 1.320 280 N CA -0.847 52.304 53.050 0.170 0.000 0.846 280 N CB 0.216 38.742 38.487 0.066 0.000 1.344 280 N HN 0.297 nan 8.380 nan 0.000 0.593 281 F N 0.318 120.283 119.950 0.025 0.000 2.216 281 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 281 F C 2.940 178.665 175.800 -0.125 0.000 1.085 281 F CA 0.723 58.722 58.000 -0.001 0.000 1.326 281 F CB -1.080 37.925 39.000 0.009 0.000 1.027 281 F HN 0.609 nan 8.300 nan 0.000 0.497 282 S N -0.550 115.175 115.700 0.041 0.000 2.387 282 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 282 S C 1.915 176.444 174.600 -0.119 0.000 1.026 282 S CA 0.973 59.114 58.200 -0.097 0.000 0.972 282 S CB -0.177 62.968 63.200 -0.092 0.000 0.814 282 S HN 0.459 nan 8.310 nan 0.000 0.477 283 Q N 0.097 119.864 119.800 -0.056 0.000 2.119 283 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 283 Q C 2.169 178.101 176.000 -0.113 0.000 0.972 283 Q CA 1.462 57.224 55.803 -0.069 0.000 0.847 283 Q CB -0.300 28.430 28.738 -0.014 0.000 0.903 283 Q HN 0.543 nan 8.270 nan 0.000 0.433 284 L N 0.788 121.953 121.223 -0.096 0.000 2.083 284 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 284 L C 2.312 178.953 176.870 -0.382 0.000 1.083 284 L CA 1.737 56.492 54.840 -0.142 0.000 0.752 284 L CB -0.318 41.733 42.059 -0.015 0.000 0.899 284 L HN 0.049 nan 8.230 nan 0.000 0.433 285 R N -0.430 119.697 120.500 -0.621 0.000 2.073 285 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 285 R C 2.168 178.128 176.300 -0.566 0.000 1.134 285 R CA 1.413 56.869 56.100 -1.073 0.000 0.952 285 R CB -0.448 29.254 30.300 -0.996 0.000 0.850 285 R HN 0.516 nan 8.270 nan 0.000 0.433 286 A N 0.737 123.339 122.820 -0.363 0.000 1.908 286 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 286 A C 2.338 179.737 177.584 -0.308 0.000 1.181 286 A CA 1.809 53.679 52.037 -0.277 0.000 0.627 286 A CB -0.706 18.165 19.000 -0.215 0.000 0.818 286 A HN 0.561 nan 8.150 nan 0.000 0.445 287 A N -0.266 122.378 122.820 -0.294 0.000 1.873 287 A HA 0.216 4.536 4.320 -0.000 0.000 0.215 287 A C 2.527 179.951 177.584 -0.268 0.000 1.186 287 A CA 2.016 53.877 52.037 -0.294 0.000 0.616 287 A CB -1.052 17.878 19.000 -0.116 0.000 0.823 287 A HN 1.039 nan 8.150 nan 0.000 0.442 288 A N -0.662 121.992 122.820 -0.277 0.000 1.902 288 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 288 A C 2.251 179.750 177.584 -0.142 0.000 1.181 288 A CA 1.756 53.651 52.037 -0.237 0.000 0.623 288 A CB -0.959 17.865 19.000 -0.294 0.000 0.818 288 A HN 0.359 nan 8.150 nan 0.000 0.443 289 V N -0.016 119.805 119.914 -0.155 0.000 2.295 289 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 289 V C 2.802 178.823 176.094 -0.121 0.000 1.049 289 V CA 2.495 64.734 62.300 -0.101 0.000 1.024 289 V CB -0.696 31.054 31.823 -0.122 0.000 0.648 289 V HN 0.782 nan 8.190 nan 0.000 0.447 290 Q N 0.360 120.021 119.800 -0.232 0.000 2.084 290 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 290 Q C 2.223 178.114 176.000 -0.183 0.000 0.978 290 Q CA 2.514 58.137 55.803 -0.300 0.000 0.844 290 Q CB -0.426 27.938 28.738 -0.624 0.000 0.898 290 Q HN 0.614 nan 8.270 nan 0.000 0.426 291 S N 0.231 115.881 115.700 -0.083 0.000 2.383 291 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 291 S C 1.970 176.609 174.600 0.066 0.000 1.026 291 S CA 0.881 59.139 58.200 0.096 0.000 0.981 291 S CB -0.609 62.667 63.200 0.126 0.000 0.818 291 S HN 0.605 nan 8.310 nan 0.000 0.472 292 A N 1.455 124.324 122.820 0.082 0.000 1.877 292 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 292 A C 2.341 180.007 177.584 0.137 0.000 1.186 292 A CA 2.040 54.192 52.037 0.192 0.000 0.620 292 A CB -1.359 17.750 19.000 0.182 0.000 0.822 292 A HN 0.450 nan 8.150 nan 0.000 0.443 293 T N -0.019 114.565 114.554 0.051 0.000 2.821 293 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 293 T C 1.495 176.194 174.700 -0.001 0.000 1.046 293 T CA 1.531 63.647 62.100 0.026 0.000 1.139 293 T CB -0.385 68.474 68.868 -0.015 0.000 0.871 293 T HN 0.440 nan 8.240 nan 0.000 0.454 294 D N 0.863 121.256 120.400 -0.012 0.000 2.117 294 D HA 0.018 4.658 4.640 -0.000 0.000 0.198 294 D C 2.043 178.287 176.300 -0.093 0.000 0.982 294 D CA 0.847 54.836 54.000 -0.018 0.000 0.828 294 D CB -0.189 40.637 40.800 0.043 0.000 0.967 294 D HN 0.322 nan 8.370 nan 0.000 0.464 295 L N -1.302 119.792 121.223 -0.215 0.000 2.127 295 L HA -0.045 4.295 4.340 -0.000 0.000 0.203 295 L C 1.767 178.241 176.870 -0.659 0.000 1.080 295 L CA 0.772 55.311 54.840 -0.503 0.000 0.768 295 L CB -0.127 41.429 42.059 -0.839 0.000 0.924 295 L HN 0.081 nan 8.230 nan 0.000 0.444 296 Y N -0.734 119.588 120.300 0.036 0.000 2.483 296 Y HA 0.459 5.009 4.550 -0.000 0.000 0.258 296 Y C 1.176 177.087 175.900 0.018 0.000 1.083 296 Y CA 0.035 58.151 58.100 0.027 0.000 1.283 296 Y CB 0.567 39.044 38.460 0.029 0.000 1.178 296 Y HN 0.102 nan 8.280 nan 0.000 0.515 297 G N 0.429 109.289 108.800 0.099 0.000 2.712 297 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 297 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 297 G C 0.558 175.497 174.900 0.065 0.000 1.181 297 G CA -0.114 45.023 45.100 0.061 0.000 0.762 297 G HN 0.182 nan 8.290 nan 0.000 0.641 298 S N -0.470 115.252 115.700 0.037 0.000 2.399 298 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 298 S C 2.353 176.967 174.600 0.024 0.000 1.063 298 S CA 3.314 61.526 58.200 0.020 0.000 1.070 298 S CB -0.344 62.862 63.200 0.010 0.000 0.904 298 S HN 2.388 nan 8.310 nan 0.000 0.456 299 T N -0.131 114.440 114.554 0.029 0.000 3.223 299 T HA 0.421 4.771 4.350 -0.000 0.000 0.259 299 T C 0.463 175.184 174.700 0.034 0.000 1.015 299 T CA 0.190 62.305 62.100 0.025 0.000 0.908 299 T CB -0.124 68.755 68.868 0.018 0.000 1.054 299 T HN 0.452 nan 8.240 nan 0.000 0.567 300 S N 0.438 116.169 115.700 0.052 0.000 2.655 300 S HA 0.301 4.771 4.470 -0.000 0.000 0.265 300 S C 1.266 175.883 174.600 0.027 0.000 1.240 300 S CA -0.549 57.684 58.200 0.054 0.000 0.986 300 S CB 1.443 64.709 63.200 0.111 0.000 0.985 300 S HN 0.231 nan 8.310 nan 0.000 0.562 301 Q N 0.608 120.409 119.800 0.002 0.000 2.049 301 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 301 Q C 1.729 177.710 176.000 -0.032 0.000 0.971 301 Q CA 1.994 57.785 55.803 -0.021 0.000 0.833 301 Q CB -0.773 27.939 28.738 -0.043 0.000 0.896 301 Q HN 0.846 nan 8.270 nan 0.000 0.434 302 E N -0.619 119.545 120.200 -0.061 0.000 2.085 302 E HA -0.140 4.209 4.350 -0.000 0.000 0.194 302 E C 1.978 178.596 176.600 0.030 0.000 0.994 302 E CA 1.484 57.840 56.400 -0.073 0.000 0.801 302 E CB -0.278 29.300 29.700 -0.205 0.000 0.743 302 E HN 0.188 nan 8.360 nan 0.000 0.453 303 V N 0.651 120.602 119.914 0.062 0.000 2.358 303 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 303 V C 2.128 178.248 176.094 0.043 0.000 1.047 303 V CA 1.807 64.145 62.300 0.064 0.000 1.035 303 V CB -0.715 31.145 31.823 0.062 0.000 0.658 303 V HN 0.380 nan 8.190 nan 0.000 0.452 304 A N -0.506 122.332 122.820 0.029 0.000 1.855 304 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 304 A C 2.480 180.079 177.584 0.026 0.000 1.191 304 A CA 2.237 54.288 52.037 0.022 0.000 0.613 304 A CB -0.838 18.168 19.000 0.010 0.000 0.829 304 A HN 0.495 nan 8.150 nan 0.000 0.442 305 S N -0.392 115.315 115.700 0.012 0.000 2.399 305 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 305 S C 1.808 176.430 174.600 0.037 0.000 1.022 305 S CA 1.393 59.595 58.200 0.004 0.000 0.983 305 S CB -0.388 62.795 63.200 -0.028 0.000 0.803 305 S HN 0.333 nan 8.310 nan 0.000 0.480 306 V N 1.424 121.386 119.914 0.081 0.000 2.548 306 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 306 V C 2.217 178.456 176.094 0.243 0.000 1.055 306 V CA 1.503 63.903 62.300 0.168 0.000 1.065 306 V CB -0.468 31.460 31.823 0.175 0.000 0.681 306 V HN 0.377 nan 8.190 nan 0.000 0.462 307 K N -0.236 120.248 120.400 0.141 0.000 2.001 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 307 K C 2.342 179.020 176.600 0.130 0.000 1.048 307 K CA 1.478 57.842 56.287 0.128 0.000 0.932 307 K CB -0.226 32.311 32.500 0.062 0.000 0.715 307 K HN 0.438 nan 8.250 nan 0.000 0.437 308 Q N 0.092 119.943 119.800 0.085 0.000 2.045 308 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 308 Q C 2.134 178.174 176.000 0.066 0.000 0.991 308 Q CA 2.067 57.909 55.803 0.065 0.000 0.851 308 Q CB -0.249 28.511 28.738 0.035 0.000 0.911 308 Q HN 0.381 nan 8.270 nan 0.000 0.418 309 A N -0.044 122.795 122.820 0.033 0.000 1.877 309 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 309 A C 1.813 179.350 177.584 -0.078 0.000 1.186 309 A CA 1.298 53.304 52.037 -0.053 0.000 0.620 309 A CB -0.835 18.086 19.000 -0.131 0.000 0.822 309 A HN 0.361 nan 8.150 nan 0.000 0.443 310 F N 0.465 120.429 119.950 0.023 0.000 2.216 310 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 310 F C 2.087 177.888 175.800 0.002 0.000 1.085 310 F CA 1.570 59.570 58.000 0.001 0.000 1.326 310 F CB -0.204 38.781 39.000 -0.025 0.000 1.027 310 F HN 0.201 nan 8.300 nan 0.000 0.497 311 D N -0.064 120.441 120.400 0.175 0.000 2.117 311 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 311 D C 2.382 178.759 176.300 0.128 0.000 0.982 311 D CA 1.298 55.371 54.000 0.121 0.000 0.828 311 D CB -0.533 40.326 40.800 0.098 0.000 0.967 311 D HN 0.200 nan 8.370 nan 0.000 0.464 312 A N 0.474 123.382 122.820 0.147 0.000 1.940 312 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 312 A C 2.375 180.154 177.584 0.325 0.000 1.176 312 A CA 1.112 53.294 52.037 0.241 0.000 0.631 312 A CB -0.646 18.498 19.000 0.240 0.000 0.814 312 A HN 0.184 nan 8.150 nan 0.000 0.446 313 V N -0.945 119.072 119.914 0.171 0.000 3.306 313 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 313 V C 1.717 177.555 176.094 -0.428 0.000 1.149 313 V CA 1.252 63.549 62.300 -0.006 0.000 1.143 313 V CB -0.565 31.269 31.823 0.018 0.000 0.767 313 V HN 1.169 nan 8.190 nan 0.000 0.476 314 G N 0.199 108.835 108.800 -0.272 0.000 2.147 314 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 314 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 314 G C 0.191 175.034 174.900 -0.095 0.000 1.005 314 G CA 0.253 45.231 45.100 -0.202 0.000 0.713 314 G HN 0.456 nan 8.290 nan 0.000 0.515 315 V N 0.838 120.718 119.914 -0.055 0.000 2.338 315 V HA 0.559 4.679 4.120 -0.000 0.000 0.255 315 V C 0.856 176.909 176.094 -0.069 0.000 1.082 315 V CA 0.754 62.986 62.300 -0.113 0.000 0.951 315 V CB 0.453 32.367 31.823 0.151 0.000 1.102 315 V HN 0.752 nan 8.190 nan 0.000 0.489 316 K N 0.000 120.300 120.400 -0.166 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 316 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543