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 2cmg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWITQEITPY LRKEYTIEAK LLDVRSEHNI LEIFKSKDFG EIAMLNRQLL DATA SEQUENCE FKNFLHIESE LLAHMGGCTK KELKEVLIVD GFDLELAHQL FKYDTHIDFV DATA SEQUENCE QADEKILDSF ISFFPHFHEV KNNKNFTHAK QLLDLDIKKY DLIFCLQEPD DATA SEQUENCE IHRIDGLKRM LKEDGVFISV AKHPLLEHVS MQNALKNMGG VFSVAMPFVA DATA SEQUENCE PLRILSNKGY IYASFKTHPL KDLMTPKIEA LTSVRYYNED IHRAAFALPK DATA SEQUENCE NLQEVFKDNI KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 W N 0.525 121.783 121.300 -0.071 0.000 3.025 2 W HA 0.879 5.537 4.660 -0.004 0.000 0.343 2 W C -2.102 174.327 176.519 -0.149 0.000 1.246 2 W CA -1.096 56.193 57.345 -0.092 0.000 1.178 2 W CB 0.161 29.605 29.460 -0.028 0.000 1.463 2 W HN 0.703 nan 8.180 nan 0.000 0.578 3 I N 1.625 122.218 120.570 0.038 0.000 3.002 3 I HA 0.798 4.969 4.170 0.000 0.000 0.310 3 I C -0.434 175.655 176.117 -0.047 0.000 1.087 3 I CA -0.844 60.386 61.300 -0.117 0.000 1.017 3 I CB 2.500 40.313 38.000 -0.311 0.000 1.226 3 I HN 0.628 nan 8.210 nan 0.000 0.443 4 T N 1.579 116.094 114.554 -0.065 0.000 2.876 4 T HA 0.416 4.766 4.350 0.000 0.000 0.289 4 T C -0.894 173.831 174.700 0.041 0.000 1.014 4 T CA -0.660 61.419 62.100 -0.034 0.000 0.986 4 T CB 1.718 70.492 68.868 -0.156 0.000 1.021 4 T HN 0.680 nan 8.240 nan 0.000 0.458 5 Q N 1.117 120.995 119.800 0.129 0.000 2.245 5 Q HA 0.341 4.681 4.340 0.000 0.000 0.256 5 Q C -0.787 175.241 176.000 0.047 0.000 0.942 5 Q CA -0.649 55.232 55.803 0.130 0.000 0.896 5 Q CB 1.227 30.157 28.738 0.320 0.000 1.272 5 Q HN 0.673 nan 8.270 nan 0.000 0.442 6 E N 4.343 124.555 120.200 0.019 0.000 2.109 6 E HA 0.136 4.486 4.350 0.000 0.000 0.278 6 E C -0.096 176.506 176.600 0.003 0.000 0.954 6 E CA -0.057 56.339 56.400 -0.007 0.000 0.779 6 E CB 1.330 31.016 29.700 -0.024 0.000 1.093 6 E HN 0.760 nan 8.360 nan 0.000 0.401 7 I N 2.301 122.870 120.570 -0.001 0.000 3.616 7 I HA 0.063 4.233 4.170 0.000 0.000 0.296 7 I C 0.386 176.505 176.117 0.003 0.000 1.226 7 I CA 0.639 61.940 61.300 0.002 0.000 1.394 7 I CB 0.826 38.824 38.000 -0.003 0.000 1.171 7 I HN 0.439 nan 8.210 nan 0.000 0.442 8 T N -2.559 111.996 114.554 0.003 0.000 2.853 8 T HA 0.407 4.757 4.350 0.000 0.000 0.311 8 T C -2.459 172.230 174.700 -0.018 0.000 1.307 8 T CA -1.256 60.856 62.100 0.020 0.000 1.019 8 T CB 1.548 70.457 68.868 0.068 0.000 1.264 8 T HN -0.143 nan 8.240 nan 0.000 0.497 9 P HA -0.005 nan 4.420 nan 0.000 0.225 9 P C 0.333 177.404 177.300 -0.381 0.000 1.148 9 P CA 0.940 63.898 63.100 -0.237 0.000 0.779 9 P CB -0.185 31.331 31.700 -0.306 0.000 0.780 10 Y N -0.715 119.572 120.300 -0.021 0.000 2.681 10 Y HA 0.422 4.972 4.550 -0.001 0.000 0.267 10 Y C 0.562 176.444 175.900 -0.029 0.000 1.166 10 Y CA -0.563 57.523 58.100 -0.024 0.000 1.209 10 Y CB 0.666 39.115 38.460 -0.018 0.000 1.161 10 Y HN -0.171 nan 8.280 nan 0.000 0.534 11 L N 0.739 121.997 121.223 0.059 0.000 2.661 11 L HA 0.531 4.871 4.340 0.000 0.000 0.263 11 L C -1.303 175.555 176.870 -0.020 0.000 0.956 11 L CA -1.042 53.810 54.840 0.021 0.000 0.918 11 L CB 1.130 43.206 42.059 0.028 0.000 1.280 11 L HN 0.021 nan 8.230 nan 0.000 0.416 12 R N 3.377 123.849 120.500 -0.046 0.000 2.807 12 R HA 0.720 5.060 4.340 0.000 0.000 0.276 12 R C -0.999 175.248 176.300 -0.089 0.000 0.979 12 R CA -0.982 55.078 56.100 -0.066 0.000 0.928 12 R CB 2.428 32.669 30.300 -0.098 0.000 1.191 12 R HN 0.470 nan 8.270 nan 0.000 0.471 13 K N 1.531 121.881 120.400 -0.084 0.000 2.164 13 K HA 0.300 4.620 4.320 0.000 0.000 0.258 13 K C -0.856 175.617 176.600 -0.212 0.000 0.951 13 K CA -0.647 55.541 56.287 -0.166 0.000 0.844 13 K CB 2.011 34.426 32.500 -0.141 0.000 1.099 13 K HN 0.461 nan 8.250 nan 0.000 0.435 14 E N 2.491 122.507 120.200 -0.307 0.000 2.185 14 E HA 0.211 4.561 4.350 0.000 0.000 0.261 14 E C -1.311 175.189 176.600 -0.167 0.000 0.879 14 E CA -0.668 55.582 56.400 -0.250 0.000 0.756 14 E CB 1.209 30.656 29.700 -0.421 0.000 1.152 14 E HN 0.381 nan 8.360 nan 0.000 0.416 15 Y N 1.084 121.458 120.300 0.122 0.000 2.328 15 Y HA 0.212 4.763 4.550 0.002 0.000 0.337 15 Y C 0.588 176.642 175.900 0.257 0.000 1.008 15 Y CA -0.674 57.555 58.100 0.215 0.000 1.129 15 Y CB 1.597 40.187 38.460 0.217 0.000 1.185 15 Y HN 0.292 nan 8.280 nan 0.000 0.476 16 T N 5.762 120.544 114.554 0.380 0.000 2.832 16 T HA 0.505 4.856 4.350 0.000 0.000 0.296 16 T C -0.062 174.767 174.700 0.215 0.000 0.968 16 T CA -0.452 61.807 62.100 0.266 0.000 1.107 16 T CB -0.060 68.893 68.868 0.141 0.000 0.916 16 T HN 0.551 nan 8.240 nan 0.000 0.517 17 I N -0.351 120.302 120.570 0.138 0.000 2.693 17 I HA 0.554 4.724 4.170 0.000 0.000 0.303 17 I C 0.838 177.016 176.117 0.102 0.000 1.025 17 I CA -1.006 60.371 61.300 0.129 0.000 1.086 17 I CB 2.125 40.160 38.000 0.058 0.000 1.268 17 I HN 0.464 nan 8.210 nan 0.000 0.440 18 E N 3.221 123.496 120.200 0.126 0.000 2.051 18 E HA 0.253 4.603 4.350 0.000 0.000 0.189 18 E C 0.443 177.102 176.600 0.099 0.000 0.979 18 E CA 0.953 57.410 56.400 0.094 0.000 0.803 18 E CB 0.184 29.939 29.700 0.092 0.000 0.761 18 E HN 0.804 nan 8.360 nan 0.000 0.451 19 A N 0.588 123.499 122.820 0.152 0.000 2.583 19 A HA 0.368 4.688 4.320 0.000 0.000 0.292 19 A C -1.607 176.123 177.584 0.243 0.000 1.045 19 A CA -0.809 51.323 52.037 0.159 0.000 0.672 19 A CB 1.031 20.083 19.000 0.087 0.000 1.283 19 A HN 0.003 nan 8.150 nan 0.000 0.419 20 K N 1.026 121.558 120.400 0.219 0.000 2.258 20 K HA 0.628 4.948 4.320 0.000 0.000 0.284 20 K C -0.112 176.436 176.600 -0.086 0.000 1.051 20 K CA -0.508 55.808 56.287 0.048 0.000 0.923 20 K CB 0.418 32.922 32.500 0.006 0.000 1.046 20 K HN 0.594 nan 8.250 nan 0.000 0.474 21 L N 3.804 124.918 121.223 -0.182 0.000 2.515 21 L HA 0.258 4.598 4.340 0.000 0.000 0.223 21 L C -0.097 176.656 176.870 -0.194 0.000 1.079 21 L CA -0.236 54.519 54.840 -0.141 0.000 0.857 21 L CB 0.134 42.131 42.059 -0.103 0.000 1.050 21 L HN 0.484 nan 8.230 nan 0.000 0.476 22 L N -0.763 120.281 121.223 -0.299 0.000 2.556 22 L HA 0.545 4.885 4.340 0.000 0.000 0.257 22 L C -2.157 174.499 176.870 -0.357 0.000 0.955 22 L CA -0.269 54.391 54.840 -0.300 0.000 0.850 22 L CB 2.306 44.175 42.059 -0.316 0.000 1.398 22 L HN -0.169 nan 8.230 nan 0.000 0.412 23 D N 3.145 123.377 120.400 -0.280 0.000 2.328 23 D HA 0.419 5.059 4.640 0.000 0.000 0.243 23 D C -1.752 174.416 176.300 -0.220 0.000 1.324 23 D CA 0.062 53.908 54.000 -0.257 0.000 0.966 23 D CB 1.568 42.255 40.800 -0.187 0.000 1.324 23 D HN 0.314 nan 8.370 nan 0.000 0.549 24 V N 3.960 123.717 119.914 -0.262 0.000 2.435 24 V HA 0.606 4.726 4.120 0.000 0.000 0.290 24 V C 0.342 176.319 176.094 -0.195 0.000 1.030 24 V CA -0.608 61.557 62.300 -0.225 0.000 0.881 24 V CB 1.888 33.546 31.823 -0.274 0.000 0.983 24 V HN 0.309 nan 8.190 nan 0.000 0.445 25 R N 2.397 122.814 120.500 -0.139 0.000 2.628 25 R HA 0.699 5.040 4.340 0.000 0.000 0.288 25 R C -0.336 175.914 176.300 -0.084 0.000 0.980 25 R CA -0.406 55.629 56.100 -0.108 0.000 0.891 25 R CB 2.416 32.664 30.300 -0.087 0.000 1.188 25 R HN 0.902 nan 8.270 nan 0.000 0.450 26 S N 0.400 116.061 115.700 -0.066 0.000 2.788 26 S HA 0.268 4.738 4.470 0.000 0.000 0.291 26 S C 0.764 175.315 174.600 -0.082 0.000 1.061 26 S CA -0.664 57.507 58.200 -0.049 0.000 0.923 26 S CB 1.068 64.267 63.200 -0.001 0.000 1.339 26 S HN 0.557 nan 8.310 nan 0.000 0.591 27 E N 0.118 120.241 120.200 -0.128 0.000 2.107 27 E HA 0.015 4.365 4.350 0.000 0.000 0.191 27 E C 0.792 177.101 176.600 -0.485 0.000 0.982 27 E CA 1.367 57.569 56.400 -0.330 0.000 0.809 27 E CB -0.066 29.374 29.700 -0.433 0.000 0.756 27 E HN 0.681 nan 8.360 nan 0.000 0.459 28 H N -1.269 117.827 119.070 0.043 0.000 2.767 28 H HA 0.403 4.959 4.556 0.000 0.000 0.260 28 H C -0.529 174.835 175.328 0.059 0.000 1.172 28 H CA -0.193 55.885 56.048 0.050 0.000 1.048 28 H CB 0.162 29.962 29.762 0.063 0.000 1.697 28 H HN 0.005 nan 8.280 nan 0.000 0.606 29 N N 0.684 119.448 118.700 0.107 0.000 2.494 29 N HA 0.432 5.172 4.740 0.000 0.000 0.270 29 N C -1.455 174.038 175.510 -0.028 0.000 1.285 29 N CA -0.595 52.492 53.050 0.061 0.000 0.812 29 N CB 2.890 41.428 38.487 0.085 0.000 1.557 29 N HN 0.063 nan 8.380 nan 0.000 0.487 30 I N 1.406 121.938 120.570 -0.063 0.000 2.512 30 I HA 0.550 4.720 4.170 0.000 0.000 0.287 30 I C -1.918 174.095 176.117 -0.173 0.000 1.069 30 I CA -0.862 60.374 61.300 -0.107 0.000 1.056 30 I CB 1.181 39.140 38.000 -0.068 0.000 1.229 30 I HN 0.466 nan 8.210 nan 0.000 0.429 31 L N 7.675 128.745 121.223 -0.255 0.000 2.365 31 L HA 0.631 4.971 4.340 0.000 0.000 0.273 31 L C -1.328 175.317 176.870 -0.375 0.000 1.000 31 L CA 0.138 54.757 54.840 -0.368 0.000 0.819 31 L CB 1.885 43.599 42.059 -0.574 0.000 1.284 31 L HN 0.604 nan 8.230 nan 0.000 0.418 32 E N 5.547 125.509 120.200 -0.397 0.000 2.275 32 E HA 0.530 4.880 4.350 0.000 0.000 0.270 32 E C -1.401 174.802 176.600 -0.660 0.000 0.882 32 E CA -0.489 55.598 56.400 -0.521 0.000 0.758 32 E CB 2.460 31.924 29.700 -0.394 0.000 1.195 32 E HN 0.509 nan 8.360 nan 0.000 0.419 33 I N 2.554 122.658 120.570 -0.777 0.000 2.530 33 I HA 0.504 4.675 4.170 0.000 0.000 0.297 33 I C -0.824 174.873 176.117 -0.700 0.000 1.011 33 I CA -0.785 60.164 61.300 -0.585 0.000 1.107 33 I CB 0.952 38.709 38.000 -0.405 0.000 1.285 33 I HN 0.356 nan 8.210 nan 0.000 0.436 34 F N 3.522 123.450 119.950 -0.036 0.000 2.563 34 F HA 0.468 4.996 4.527 0.002 0.000 0.316 34 F C 0.174 176.020 175.800 0.076 0.000 1.076 34 F CA -1.031 56.981 58.000 0.020 0.000 0.921 34 F CB 1.407 40.426 39.000 0.033 0.000 1.209 34 F HN 0.223 nan 8.300 nan 0.000 0.462 35 K N 1.615 122.176 120.400 0.268 0.000 2.322 35 K HA 0.371 4.691 4.320 0.000 0.000 0.283 35 K C -0.649 176.088 176.600 0.229 0.000 1.042 35 K CA 0.179 56.585 56.287 0.197 0.000 0.958 35 K CB 1.337 33.918 32.500 0.136 0.000 0.984 35 K HN 0.689 nan 8.250 nan 0.000 0.473 36 S N 3.469 119.308 115.700 0.232 0.000 2.614 36 S HA 0.292 4.762 4.470 0.000 0.000 0.288 36 S C 0.436 175.156 174.600 0.200 0.000 1.137 36 S CA -0.696 57.662 58.200 0.264 0.000 0.992 36 S CB 0.886 64.333 63.200 0.413 0.000 1.026 36 S HN 0.589 nan 8.310 nan 0.000 0.486 37 K N 2.328 122.815 120.400 0.146 0.000 2.217 37 K HA -0.032 4.288 4.320 0.000 0.000 0.202 37 K C 0.544 177.159 176.600 0.026 0.000 1.051 37 K CA 0.967 57.300 56.287 0.077 0.000 0.952 37 K CB 0.035 32.568 32.500 0.054 0.000 0.736 37 K HN 0.573 nan 8.250 nan 0.000 0.453 38 D N -0.289 120.120 120.400 0.014 0.000 2.183 38 D HA -0.018 4.622 4.640 0.000 0.000 0.205 38 D C 0.850 176.859 176.300 -0.485 0.000 0.962 38 D CA 1.086 54.905 54.000 -0.302 0.000 0.849 38 D CB 0.269 40.784 40.800 -0.475 0.000 0.978 38 D HN 0.149 nan 8.370 nan 0.000 0.488 39 F N -1.461 118.635 119.950 0.243 0.000 2.781 39 F HA 0.327 4.859 4.527 0.008 0.000 0.322 39 F C 1.748 177.661 175.800 0.187 0.000 1.108 39 F CA 0.099 58.266 58.000 0.280 0.000 1.179 39 F CB 1.051 40.322 39.000 0.452 0.000 1.072 39 F HN -0.015 nan 8.300 nan 0.000 0.545 40 G N 0.620 109.583 108.800 0.273 0.000 4.039 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 40 G C 0.255 175.282 174.900 0.212 0.000 1.391 40 G CA 0.368 45.573 45.100 0.175 0.000 0.920 40 G HN 0.357 nan 8.290 nan 0.000 0.599 41 E N -0.023 120.340 120.200 0.272 0.000 2.356 41 E HA 0.609 4.959 4.350 0.000 0.000 0.275 41 E C -0.796 176.063 176.600 0.433 0.000 0.904 41 E CA -0.489 56.104 56.400 0.323 0.000 0.757 41 E CB 2.326 32.204 29.700 0.297 0.000 1.232 41 E HN 0.825 nan 8.360 nan 0.000 0.442 42 I N -0.833 119.956 120.570 0.364 0.000 2.468 42 I HA 0.750 4.920 4.170 0.000 0.000 0.285 42 I C -0.776 175.364 176.117 0.037 0.000 1.039 42 I CA -0.905 60.494 61.300 0.165 0.000 1.074 42 I CB 1.899 39.934 38.000 0.059 0.000 1.228 42 I HN 0.416 nan 8.210 nan 0.000 0.436 43 A N 7.496 130.187 122.820 -0.215 0.000 2.260 43 A HA 0.659 4.980 4.320 0.000 0.000 0.308 43 A C -0.296 177.117 177.584 -0.285 0.000 1.254 43 A CA -0.580 51.182 52.037 -0.458 0.000 0.874 43 A CB 1.077 19.478 19.000 -0.998 0.000 1.153 43 A HN 0.915 nan 8.150 nan 0.000 0.527 44 M N 4.498 123.992 119.600 -0.177 0.000 2.080 44 M HA 0.370 4.850 4.480 0.000 0.000 0.350 44 M C -1.619 174.602 176.300 -0.133 0.000 1.143 44 M CA -0.777 54.462 55.300 -0.101 0.000 1.064 44 M CB 0.293 32.932 32.600 0.066 0.000 1.429 44 M HN 0.625 nan 8.290 nan 0.000 0.418 45 L N 6.979 128.134 121.223 -0.114 0.000 2.264 45 L HA 0.400 4.740 4.340 0.000 0.000 0.287 45 L C -0.521 176.326 176.870 -0.038 0.000 1.039 45 L CA 0.491 55.277 54.840 -0.090 0.000 0.829 45 L CB 0.195 42.241 42.059 -0.021 0.000 1.211 45 L HN 0.838 nan 8.230 nan 0.000 0.427 46 N N 5.203 123.880 118.700 -0.038 0.000 2.584 46 N HA -0.263 4.477 4.740 0.000 0.000 0.291 46 N C -0.272 175.236 175.510 -0.004 0.000 1.203 46 N CA 0.899 53.947 53.050 -0.004 0.000 0.735 46 N CB -0.523 37.984 38.487 0.034 0.000 0.936 46 N HN 0.820 nan 8.380 nan 0.000 0.549 47 R N -1.397 119.095 120.500 -0.014 0.000 3.184 47 R HA -0.326 4.014 4.340 0.000 0.000 0.242 47 R C -0.725 175.563 176.300 -0.021 0.000 0.907 47 R CA 1.264 57.355 56.100 -0.016 0.000 0.618 47 R CB -1.042 29.252 30.300 -0.010 0.000 1.016 47 R HN 0.596 nan 8.270 nan 0.000 0.469 48 Q N 0.654 120.431 119.800 -0.039 0.000 2.386 48 Q HA 0.533 4.873 4.340 0.000 0.000 0.274 48 Q C -1.715 174.210 176.000 -0.125 0.000 1.011 48 Q CA -0.898 54.873 55.803 -0.054 0.000 0.867 48 Q CB 1.518 30.247 28.738 -0.016 0.000 1.409 48 Q HN 0.273 nan 8.270 nan 0.000 0.395 49 L N 3.510 124.613 121.223 -0.200 0.000 2.334 49 L HA 0.640 4.980 4.340 0.000 0.000 0.276 49 L C -0.641 175.921 176.870 -0.514 0.000 1.014 49 L CA -0.612 53.964 54.840 -0.440 0.000 0.815 49 L CB 1.190 42.840 42.059 -0.681 0.000 1.268 49 L HN 0.700 nan 8.230 nan 0.000 0.428 50 L N 2.646 123.528 121.223 -0.568 0.000 2.386 50 L HA 0.506 4.846 4.340 0.000 0.000 0.271 50 L C -1.268 175.386 176.870 -0.359 0.000 0.993 50 L CA -0.428 54.245 54.840 -0.278 0.000 0.819 50 L CB 2.267 44.367 42.059 0.068 0.000 1.294 50 L HN 0.319 nan 8.230 nan 0.000 0.414 51 F N 2.322 122.349 119.950 0.128 0.000 2.347 51 F HA 0.343 4.873 4.527 0.005 0.000 0.366 51 F C 1.129 177.047 175.800 0.196 0.000 1.107 51 F CA -0.728 57.324 58.000 0.086 0.000 1.058 51 F CB 1.471 40.365 39.000 -0.177 0.000 1.236 51 F HN 0.467 nan 8.300 nan 0.000 0.456 52 K N 2.682 123.217 120.400 0.225 0.000 2.000 52 K HA -0.269 4.051 4.320 0.000 0.000 0.218 52 K C 1.188 177.806 176.600 0.030 0.000 1.053 52 K CA 2.364 58.550 56.287 -0.168 0.000 0.946 52 K CB -0.160 32.123 32.500 -0.361 0.000 0.723 52 K HN 0.718 nan 8.250 nan 0.000 0.446 53 N N -1.040 117.737 118.700 0.127 0.000 2.585 53 N HA -0.131 4.610 4.740 0.000 0.000 0.188 53 N C 0.311 175.718 175.510 -0.171 0.000 1.102 53 N CA 0.502 53.529 53.050 -0.038 0.000 0.920 53 N CB 0.036 38.452 38.487 -0.119 0.000 0.963 53 N HN 0.148 nan 8.380 nan 0.000 0.447 54 F N -0.407 119.684 119.950 0.235 0.000 2.772 54 F HA 0.312 4.837 4.527 -0.004 0.000 0.316 54 F C 1.224 176.967 175.800 -0.094 0.000 1.114 54 F CA -0.337 57.697 58.000 0.058 0.000 1.191 54 F CB 0.211 39.265 39.000 0.090 0.000 1.065 54 F HN -0.091 nan 8.300 nan 0.000 0.534 55 L N -0.086 121.245 121.223 0.179 0.000 2.187 55 L HA -0.252 4.088 4.340 0.000 0.000 0.213 55 L C 2.554 179.467 176.870 0.071 0.000 1.100 55 L CA 1.772 56.693 54.840 0.134 0.000 0.765 55 L CB -0.855 41.295 42.059 0.152 0.000 0.904 55 L HN 0.420 nan 8.230 nan 0.000 0.437 56 H N -0.405 118.740 119.070 0.124 0.000 2.421 56 H HA -0.147 4.409 4.556 -0.001 0.000 0.298 56 H C 2.032 177.420 175.328 0.100 0.000 1.087 56 H CA 1.307 57.429 56.048 0.123 0.000 1.330 56 H CB -0.642 29.209 29.762 0.148 0.000 1.388 56 H HN 0.360 nan 8.280 nan 0.000 0.526 57 I N 0.557 120.849 120.570 -0.463 0.000 2.058 57 I HA -0.211 3.959 4.170 0.000 0.000 0.235 57 I C 2.435 178.385 176.117 -0.278 0.000 1.053 57 I CA 2.094 63.098 61.300 -0.493 0.000 1.313 57 I CB -0.984 36.622 38.000 -0.657 0.000 1.039 57 I HN 0.383 nan 8.210 nan 0.000 0.396 58 E N 1.100 121.198 120.200 -0.171 0.000 2.077 58 E HA -0.220 4.130 4.350 0.000 0.000 0.193 58 E C 2.274 178.815 176.600 -0.099 0.000 0.989 58 E CA 1.727 58.067 56.400 -0.099 0.000 0.800 58 E CB -0.102 29.581 29.700 -0.028 0.000 0.746 58 E HN 0.740 nan 8.360 nan 0.000 0.452 59 S N 0.317 115.968 115.700 -0.082 0.000 2.382 59 S HA -0.198 4.272 4.470 0.000 0.000 0.228 59 S C 1.796 176.305 174.600 -0.152 0.000 1.027 59 S CA 1.308 59.432 58.200 -0.126 0.000 0.991 59 S CB -0.297 62.854 63.200 -0.082 0.000 0.823 59 S HN 0.308 nan 8.310 nan 0.000 0.469 60 E N 0.953 121.145 120.200 -0.014 0.000 2.046 60 E HA 0.036 4.386 4.350 0.000 0.000 0.190 60 E C 2.188 178.797 176.600 0.016 0.000 0.982 60 E CA 0.822 57.246 56.400 0.041 0.000 0.800 60 E CB -0.307 29.637 29.700 0.407 0.000 0.756 60 E HN 0.369 nan 8.360 nan 0.000 0.449 61 L N 1.285 122.632 121.223 0.207 0.000 1.990 61 L HA -0.232 4.108 4.340 0.000 0.000 0.213 61 L C 2.304 179.198 176.870 0.041 0.000 1.072 61 L CA 1.649 56.653 54.840 0.274 0.000 0.755 61 L CB -0.397 41.839 42.059 0.295 0.000 0.889 61 L HN 0.225 nan 8.230 nan 0.000 0.432 62 L N -0.489 120.706 121.223 -0.047 0.000 2.056 62 L HA -0.153 4.187 4.340 0.000 0.000 0.207 62 L C 2.891 179.802 176.870 0.069 0.000 1.078 62 L CA 1.061 55.918 54.840 0.028 0.000 0.749 62 L CB -0.905 41.141 42.059 -0.022 0.000 0.901 62 L HN 0.302 nan 8.230 nan 0.000 0.433 63 A N -0.112 122.567 122.820 -0.235 0.000 1.851 63 A HA -0.233 4.087 4.320 0.000 0.000 0.216 63 A C 2.090 179.585 177.584 -0.149 0.000 1.195 63 A CA 1.722 53.572 52.037 -0.311 0.000 0.622 63 A CB -0.876 17.751 19.000 -0.623 0.000 0.831 63 A HN 0.464 nan 8.150 nan 0.000 0.444 64 H N -1.726 117.287 119.070 -0.095 0.000 2.529 64 H HA 0.013 4.569 4.556 -0.000 0.000 0.277 64 H C 1.821 177.069 175.328 -0.135 0.000 0.999 64 H CA 1.457 57.355 56.048 -0.250 0.000 1.256 64 H CB -0.379 28.789 29.762 -0.990 0.000 1.402 64 H HN 0.549 nan 8.280 nan 0.000 0.566 65 M N 0.938 120.586 119.600 0.080 0.000 2.159 65 M HA -0.003 4.477 4.480 0.000 0.000 0.263 65 M C 2.173 178.652 176.300 0.299 0.000 1.063 65 M CA 1.734 57.196 55.300 0.269 0.000 1.110 65 M CB -0.474 32.139 32.600 0.021 0.000 1.374 65 M HN 0.166 nan 8.290 nan 0.000 0.411 66 G N -1.504 107.378 108.800 0.137 0.000 2.437 66 G HA2 0.088 4.049 3.960 0.000 0.000 0.212 66 G HA3 0.088 4.049 3.960 0.000 0.000 0.212 66 G C 1.480 176.363 174.900 -0.029 0.000 1.174 66 G CA 0.326 45.441 45.100 0.025 0.000 0.811 66 G HN 0.597 nan 8.290 nan 0.000 0.537 67 G N -0.078 108.665 108.800 -0.095 0.000 2.470 67 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 67 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 67 G C 1.327 176.068 174.900 -0.265 0.000 1.121 67 G CA 1.289 46.078 45.100 -0.517 0.000 0.766 67 G HN 0.447 nan 8.290 nan 0.000 0.553 68 C N 0.907 120.215 119.300 0.012 0.000 2.855 68 C HA 0.268 4.728 4.460 0.000 0.000 0.279 68 C C 2.299 177.302 174.990 0.021 0.000 1.270 68 C CA 0.627 59.675 59.018 0.049 0.000 1.702 68 C CB -0.624 27.189 27.740 0.122 0.000 1.949 68 C HN 0.536 nan 8.230 nan 0.000 0.618 69 T N -3.518 111.070 114.554 0.057 0.000 3.044 69 T HA 0.211 4.561 4.350 0.000 0.000 0.260 69 T C 0.222 174.957 174.700 0.057 0.000 1.019 69 T CA 0.146 62.302 62.100 0.092 0.000 0.921 69 T CB 0.474 69.494 68.868 0.255 0.000 1.053 69 T HN 0.193 nan 8.240 nan 0.000 0.533 70 K N 0.964 121.363 120.400 -0.002 0.000 2.375 70 K HA 0.503 4.824 4.320 0.000 0.000 0.249 70 K C 0.223 176.802 176.600 -0.034 0.000 0.942 70 K CA -0.842 55.434 56.287 -0.018 0.000 0.806 70 K CB 2.450 34.923 32.500 -0.046 0.000 1.227 70 K HN -0.197 nan 8.250 nan 0.000 0.430 71 K N 1.133 121.527 120.400 -0.011 0.000 1.980 71 K HA 0.014 4.334 4.320 0.000 0.000 0.208 71 K C 0.336 176.930 176.600 -0.010 0.000 1.043 71 K CA 1.364 57.649 56.287 -0.003 0.000 0.938 71 K CB 0.252 32.758 32.500 0.010 0.000 0.724 71 K HN 0.499 nan 8.250 nan 0.000 0.438 72 E N 0.608 120.805 120.200 -0.005 0.000 2.212 72 E HA 0.375 4.726 4.350 0.000 0.000 0.268 72 E C -0.539 176.058 176.600 -0.005 0.000 0.902 72 E CA -0.456 55.947 56.400 0.005 0.000 0.779 72 E CB 2.051 31.765 29.700 0.024 0.000 1.172 72 E HN 0.070 nan 8.360 nan 0.000 0.409 73 L N 3.147 124.373 121.223 0.005 0.000 2.417 73 L HA 0.322 4.662 4.340 0.000 0.000 0.259 73 L C 1.061 177.985 176.870 0.090 0.000 1.023 73 L CA -0.458 54.395 54.840 0.022 0.000 0.901 73 L CB 1.016 43.053 42.059 -0.037 0.000 1.227 73 L HN 0.174 nan 8.230 nan 0.000 0.454 74 K N 0.931 121.387 120.400 0.092 0.000 2.202 74 K HA 0.206 4.526 4.320 0.000 0.000 0.201 74 K C 0.163 176.863 176.600 0.167 0.000 1.051 74 K CA 0.792 57.148 56.287 0.116 0.000 0.977 74 K CB 0.718 33.260 32.500 0.070 0.000 0.792 74 K HN 0.449 nan 8.250 nan 0.000 0.469 75 E N 1.128 121.426 120.200 0.162 0.000 2.241 75 E HA 0.305 4.656 4.350 0.000 0.000 0.263 75 E C -0.944 175.881 176.600 0.375 0.000 0.882 75 E CA -0.536 56.015 56.400 0.252 0.000 0.769 75 E CB 2.449 32.188 29.700 0.065 0.000 1.185 75 E HN -0.252 nan 8.360 nan 0.000 0.415 76 V N 2.724 122.882 119.914 0.406 0.000 2.769 76 V HA 0.492 4.612 4.120 0.000 0.000 0.312 76 V C -0.663 175.509 176.094 0.131 0.000 1.061 76 V CA -0.988 61.487 62.300 0.293 0.000 0.931 76 V CB 2.229 34.177 31.823 0.208 0.000 1.010 76 V HN 0.499 nan 8.190 nan 0.000 0.433 77 L N 4.259 125.375 121.223 -0.178 0.000 2.386 77 L HA 0.803 5.143 4.340 0.000 0.000 0.271 77 L C -1.271 175.487 176.870 -0.185 0.000 0.993 77 L CA -0.082 54.447 54.840 -0.518 0.000 0.819 77 L CB 1.645 42.897 42.059 -1.344 0.000 1.294 77 L HN 0.538 nan 8.230 nan 0.000 0.414 78 I N 5.340 125.769 120.570 -0.236 0.000 2.533 78 I HA 0.719 4.889 4.170 0.000 0.000 0.290 78 I C -0.700 175.151 176.117 -0.443 0.000 1.056 78 I CA -0.519 60.619 61.300 -0.270 0.000 1.057 78 I CB 1.996 39.750 38.000 -0.409 0.000 1.240 78 I HN 0.391 nan 8.210 nan 0.000 0.423 79 V N 4.874 124.600 119.914 -0.313 0.000 3.114 79 V HA 0.537 4.657 4.120 0.000 0.000 0.308 79 V C -1.166 174.795 176.094 -0.221 0.000 1.168 79 V CA -0.420 61.703 62.300 -0.295 0.000 1.015 79 V CB 2.211 33.926 31.823 -0.180 0.000 1.050 79 V HN 0.838 nan 8.190 nan 0.000 0.433 80 D N 2.423 122.695 120.400 -0.214 0.000 2.907 80 D HA -0.093 4.547 4.640 0.000 0.000 0.226 80 D C -0.014 176.186 176.300 -0.167 0.000 1.141 80 D CA 1.517 55.427 54.000 -0.151 0.000 0.779 80 D CB -1.301 39.461 40.800 -0.063 0.000 1.095 80 D HN 1.283 nan 8.370 nan 0.000 0.430 81 G N -1.791 106.832 108.800 -0.295 0.000 2.645 81 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 81 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 81 G C -0.476 174.270 174.900 -0.257 0.000 1.415 81 G CA -0.901 44.081 45.100 -0.196 0.000 0.785 81 G HN -0.013 nan 8.290 nan 0.000 0.483 82 F N -0.634 119.475 119.950 0.264 0.000 2.729 82 F HA 0.287 4.814 4.527 0.000 0.000 0.315 82 F C 0.726 176.652 175.800 0.210 0.000 1.102 82 F CA -0.683 57.540 58.000 0.371 0.000 1.204 82 F CB 1.070 40.243 39.000 0.288 0.000 1.052 82 F HN 0.323 nan 8.300 nan 0.000 0.551 83 D N 1.585 122.133 120.400 0.247 0.000 2.429 83 D HA 0.025 4.665 4.640 0.000 0.000 0.253 83 D C 1.146 177.336 176.300 -0.183 0.000 1.294 83 D CA 0.363 54.294 54.000 -0.116 0.000 1.063 83 D CB 0.343 41.097 40.800 -0.077 0.000 1.096 83 D HN 0.012 nan 8.370 nan 0.000 0.516 84 L N 3.044 123.879 121.223 -0.647 0.000 2.418 84 L HA 0.058 4.398 4.340 0.000 0.000 0.218 84 L C 2.017 178.599 176.870 -0.480 0.000 1.125 84 L CA 0.884 55.400 54.840 -0.539 0.000 0.835 84 L CB -0.378 41.391 42.059 -0.484 0.000 0.953 84 L HN 0.394 nan 8.230 nan 0.000 0.454 85 E N -0.676 119.149 120.200 -0.626 0.000 2.204 85 E HA -0.174 4.176 4.350 0.000 0.000 0.194 85 E C 2.099 178.571 176.600 -0.214 0.000 0.989 85 E CA 0.631 56.850 56.400 -0.301 0.000 0.824 85 E CB -0.097 29.461 29.700 -0.236 0.000 0.756 85 E HN 0.299 nan 8.360 nan 0.000 0.477 86 L N 0.820 121.877 121.223 -0.278 0.000 2.056 86 L HA -0.051 4.289 4.340 0.000 0.000 0.207 86 L C 2.137 178.791 176.870 -0.360 0.000 1.078 86 L CA 2.025 56.668 54.840 -0.328 0.000 0.749 86 L CB -0.715 41.111 42.059 -0.389 0.000 0.901 86 L HN 0.004 nan 8.230 nan 0.000 0.433 87 A N -1.070 121.569 122.820 -0.300 0.000 1.902 87 A HA -0.299 4.021 4.320 0.000 0.000 0.217 87 A C 2.291 179.601 177.584 -0.456 0.000 1.181 87 A CA 1.742 53.539 52.037 -0.401 0.000 0.623 87 A CB -1.139 17.690 19.000 -0.285 0.000 0.818 87 A HN 0.756 nan 8.150 nan 0.000 0.443 88 H N -0.352 118.531 119.070 -0.312 0.000 2.289 88 H HA -0.158 4.398 4.556 0.000 0.000 0.296 88 H C 2.088 177.302 175.328 -0.191 0.000 1.091 88 H CA 2.277 58.215 56.048 -0.183 0.000 1.274 88 H CB -0.080 29.518 29.762 -0.272 0.000 1.364 88 H HN 0.383 nan 8.280 nan 0.000 0.490 89 Q N 0.082 119.665 119.800 -0.361 0.000 2.170 89 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 89 Q C 2.637 178.445 176.000 -0.320 0.000 0.976 89 Q CA 1.117 56.703 55.803 -0.361 0.000 0.858 89 Q CB -0.126 28.420 28.738 -0.321 0.000 0.907 89 Q HN 0.548 nan 8.270 nan 0.000 0.433 90 L N -0.859 120.177 121.223 -0.312 0.000 2.291 90 L HA -0.032 4.309 4.340 0.000 0.000 0.214 90 L C 1.635 178.467 176.870 -0.064 0.000 1.120 90 L CA 0.460 55.210 54.840 -0.150 0.000 0.799 90 L CB -0.230 41.657 42.059 -0.286 0.000 0.925 90 L HN 0.122 nan 8.230 nan 0.000 0.446 91 F N -0.158 119.703 119.950 -0.148 0.000 2.769 91 F HA -0.017 4.510 4.527 0.000 0.000 0.304 91 F C 1.600 177.283 175.800 -0.194 0.000 1.158 91 F CA 0.091 58.014 58.000 -0.129 0.000 1.398 91 F CB 0.088 39.000 39.000 -0.148 0.000 1.094 91 F HN -0.033 nan 8.300 nan 0.000 0.553 92 K N -0.240 120.067 120.400 -0.155 0.000 2.446 92 K HA 0.097 4.417 4.320 0.000 0.000 0.203 92 K C -1.095 175.264 176.600 -0.402 0.000 1.027 92 K CA 0.127 56.226 56.287 -0.314 0.000 1.166 92 K CB 0.298 32.537 32.500 -0.436 0.000 0.869 92 K HN 0.109 nan 8.250 nan 0.000 0.504 93 Y N -0.343 120.009 120.300 0.086 0.000 2.512 93 Y HA 0.124 4.675 4.550 0.000 0.000 0.348 93 Y C -0.267 175.704 175.900 0.118 0.000 0.990 93 Y CA -2.456 55.697 58.100 0.088 0.000 1.033 93 Y CB 1.107 39.619 38.460 0.086 0.000 1.259 93 Y HN -0.107 nan 8.280 nan 0.000 0.461 94 D N 1.720 122.277 120.400 0.261 0.000 2.357 94 D HA 0.254 4.894 4.640 0.000 0.000 0.265 94 D C -0.512 175.920 176.300 0.219 0.000 1.334 94 D CA 1.047 55.162 54.000 0.192 0.000 0.984 94 D CB 0.185 41.066 40.800 0.135 0.000 1.077 94 D HN 0.569 nan 8.370 nan 0.000 0.514 95 T N 2.478 117.197 114.554 0.274 0.000 2.802 95 T HA 0.268 4.618 4.350 0.000 0.000 0.311 95 T C -1.700 173.233 174.700 0.388 0.000 1.405 95 T CA -0.710 61.566 62.100 0.293 0.000 1.016 95 T CB 0.772 69.799 68.868 0.265 0.000 1.352 95 T HN 0.486 nan 8.240 nan 0.000 0.498 96 H N 1.668 120.897 119.070 0.266 0.000 2.472 96 H HA 0.762 5.319 4.556 0.001 0.000 0.338 96 H C -0.696 174.800 175.328 0.280 0.000 1.133 96 H CA -0.636 55.591 56.048 0.297 0.000 1.216 96 H CB 0.756 30.636 29.762 0.197 0.000 1.497 96 H HN 0.457 nan 8.280 nan 0.000 0.500 97 I N 4.463 124.951 120.570 -0.136 0.000 2.411 97 I HA 0.153 4.323 4.170 0.000 0.000 0.284 97 I C -0.853 175.220 176.117 -0.073 0.000 1.012 97 I CA -0.790 60.497 61.300 -0.022 0.000 1.119 97 I CB 1.452 39.397 38.000 -0.092 0.000 1.261 97 I HN 0.570 nan 8.210 nan 0.000 0.448 98 D N 6.522 126.986 120.400 0.107 0.000 2.347 98 D HA 0.228 4.868 4.640 0.000 0.000 0.235 98 D C -0.770 175.522 176.300 -0.012 0.000 1.149 98 D CA 0.110 54.160 54.000 0.083 0.000 0.850 98 D CB 1.109 42.042 40.800 0.222 0.000 1.061 98 D HN 0.182 nan 8.370 nan 0.000 0.487 99 F N 2.878 122.704 119.950 -0.208 0.000 2.415 99 F HA 0.362 4.889 4.527 -0.000 0.000 0.348 99 F C -0.590 175.178 175.800 -0.054 0.000 1.119 99 F CA -0.739 57.196 58.000 -0.108 0.000 1.069 99 F CB 1.047 40.015 39.000 -0.054 0.000 1.124 99 F HN -0.009 nan 8.300 nan 0.000 0.472 100 V N 5.606 125.407 119.914 -0.188 0.000 2.378 100 V HA 0.505 4.625 4.120 0.000 0.000 0.288 100 V C -0.968 175.096 176.094 -0.050 0.000 1.016 100 V CA -0.554 61.699 62.300 -0.078 0.000 0.840 100 V CB 1.193 32.929 31.823 -0.144 0.000 0.994 100 V HN 0.669 nan 8.190 nan 0.000 0.431 101 Q N 3.667 123.565 119.800 0.164 0.000 2.280 101 Q HA 0.633 4.973 4.340 0.000 0.000 0.259 101 Q C 0.010 176.139 176.000 0.216 0.000 0.964 101 Q CA 0.116 56.013 55.803 0.157 0.000 0.844 101 Q CB 1.933 30.848 28.738 0.295 0.000 1.334 101 Q HN 0.753 nan 8.270 nan 0.000 0.423 102 A N 3.162 126.046 122.820 0.107 0.000 2.119 102 A HA 0.042 4.363 4.320 0.000 0.000 0.216 102 A C 0.468 178.177 177.584 0.208 0.000 1.152 102 A CA 0.864 52.977 52.037 0.126 0.000 0.708 102 A CB 0.130 19.181 19.000 0.085 0.000 0.805 102 A HN 0.587 nan 8.150 nan 0.000 0.460 103 D N 0.189 120.755 120.400 0.277 0.000 2.518 103 D HA 0.232 4.872 4.640 0.000 0.000 0.230 103 D C 0.740 177.274 176.300 0.390 0.000 1.138 103 D CA -0.138 54.066 54.000 0.340 0.000 0.964 103 D CB 0.266 41.333 40.800 0.445 0.000 1.011 103 D HN 0.446 nan 8.370 nan 0.000 0.517 104 E N 1.634 122.026 120.200 0.321 0.000 2.077 104 E HA -0.218 4.132 4.350 0.000 0.000 0.193 104 E C 1.624 178.346 176.600 0.203 0.000 0.989 104 E CA 0.764 57.332 56.400 0.280 0.000 0.800 104 E CB 0.275 30.137 29.700 0.271 0.000 0.746 104 E HN 0.341 nan 8.360 nan 0.000 0.452 105 K N 0.687 121.178 120.400 0.152 0.000 2.113 105 K HA -0.199 4.121 4.320 0.000 0.000 0.208 105 K C 2.002 178.615 176.600 0.022 0.000 1.047 105 K CA 1.262 57.591 56.287 0.070 0.000 0.928 105 K CB 0.060 32.583 32.500 0.038 0.000 0.716 105 K HN 0.035 nan 8.250 nan 0.000 0.446 106 I N 0.797 121.412 120.570 0.075 0.000 2.277 106 I HA -0.185 3.986 4.170 0.000 0.000 0.243 106 I C 2.312 178.438 176.117 0.016 0.000 1.094 106 I CA 0.661 61.910 61.300 -0.084 0.000 1.393 106 I CB -1.059 36.848 38.000 -0.155 0.000 1.078 106 I HN 0.235 nan 8.210 nan 0.000 0.417 107 L N 1.335 122.820 121.223 0.438 0.000 2.043 107 L HA -0.249 4.091 4.340 0.000 0.000 0.212 107 L C 2.028 179.155 176.870 0.428 0.000 1.075 107 L CA 2.007 57.243 54.840 0.659 0.000 0.752 107 L CB -0.729 41.647 42.059 0.529 0.000 0.891 107 L HN 0.226 nan 8.230 nan 0.000 0.432 108 D N -1.319 119.219 120.400 0.229 0.000 2.269 108 D HA -0.094 4.547 4.640 0.000 0.000 0.208 108 D C 2.159 178.355 176.300 -0.174 0.000 0.963 108 D CA 1.179 55.262 54.000 0.138 0.000 0.864 108 D CB 0.072 40.955 40.800 0.138 0.000 0.936 108 D HN 0.353 nan 8.370 nan 0.000 0.505 109 S N 0.267 115.826 115.700 -0.235 0.000 2.469 109 S HA -0.098 4.372 4.470 0.000 0.000 0.238 109 S C 1.205 175.429 174.600 -0.626 0.000 0.998 109 S CA 0.362 58.293 58.200 -0.447 0.000 0.957 109 S CB -0.234 62.631 63.200 -0.558 0.000 0.764 109 S HN 0.224 nan 8.310 nan 0.000 0.514 110 F N 0.967 120.627 119.950 -0.483 0.000 2.731 110 F HA 0.344 4.870 4.527 -0.001 0.000 0.304 110 F C 1.554 176.857 175.800 -0.828 0.000 1.133 110 F CA -0.930 56.683 58.000 -0.645 0.000 1.380 110 F CB -0.693 37.861 39.000 -0.743 0.000 1.079 110 F HN 0.141 nan 8.300 nan 0.000 0.550 111 I N 0.238 120.213 120.570 -0.993 0.000 2.143 111 I HA -0.403 3.767 4.170 0.000 0.000 0.245 111 I C 2.119 177.868 176.117 -0.613 0.000 1.068 111 I CA 2.229 62.690 61.300 -1.399 0.000 1.326 111 I CB 0.018 37.552 38.000 -0.776 0.000 1.028 111 I HN 0.228 nan 8.210 nan 0.000 0.412 112 S N -1.468 114.051 115.700 -0.303 0.000 2.554 112 S HA 0.071 4.541 4.470 0.000 0.000 0.226 112 S C 1.236 175.801 174.600 -0.058 0.000 0.980 112 S CA -0.548 57.578 58.200 -0.123 0.000 0.939 112 S CB -0.220 62.934 63.200 -0.076 0.000 0.832 112 S HN 0.535 nan 8.310 nan 0.000 0.486 113 F N 1.800 121.613 119.950 -0.230 0.000 2.274 113 F HA 0.476 5.002 4.527 -0.001 0.000 0.288 113 F C -0.202 175.547 175.800 -0.085 0.000 1.069 113 F CA -0.410 57.476 58.000 -0.190 0.000 1.343 113 F CB 0.192 39.030 39.000 -0.269 0.000 1.089 113 F HN 0.106 nan 8.300 nan 0.000 0.517 114 F N 2.744 122.759 119.950 0.108 0.000 2.438 114 F HA 0.315 4.842 4.527 -0.000 0.000 0.360 114 F C -1.568 174.203 175.800 -0.048 0.000 1.118 114 F CA -3.331 54.684 58.000 0.026 0.000 1.164 114 F CB -0.104 38.990 39.000 0.157 0.000 1.131 114 F HN -0.104 nan 8.300 nan 0.000 0.527 115 P HA -0.184 nan 4.420 nan 0.000 0.218 115 P C 0.704 177.799 177.300 -0.341 0.000 1.146 115 P CA 1.654 64.618 63.100 -0.227 0.000 0.813 115 P CB 0.053 31.520 31.700 -0.389 0.000 0.778 116 H N -3.246 115.797 119.070 -0.045 0.000 2.488 116 H HA 0.188 4.745 4.556 0.000 0.000 0.294 116 H C 1.206 176.513 175.328 -0.036 0.000 1.088 116 H CA -0.472 55.487 56.048 -0.148 0.000 1.086 116 H CB -0.410 29.047 29.762 -0.509 0.000 1.569 116 H HN 0.148 nan 8.280 nan 0.000 0.548 117 F N 1.828 121.770 119.950 -0.014 0.000 2.046 117 F HA -0.251 4.276 4.527 0.000 0.000 0.297 117 F C 2.346 178.057 175.800 -0.147 0.000 1.123 117 F CA 1.720 59.675 58.000 -0.074 0.000 1.199 117 F CB -0.022 38.907 39.000 -0.118 0.000 0.972 117 F HN 0.231 nan 8.300 nan 0.000 0.474 118 H N -0.164 118.910 119.070 0.006 0.000 2.389 118 H HA -0.122 4.434 4.556 0.000 0.000 0.299 118 H C 2.243 177.483 175.328 -0.146 0.000 1.081 118 H CA 1.595 57.574 56.048 -0.114 0.000 1.345 118 H CB -0.601 29.188 29.762 0.045 0.000 1.393 118 H HN 0.482 nan 8.280 nan 0.000 0.520 119 E N 0.557 120.785 120.200 0.047 0.000 2.058 119 E HA -0.134 4.217 4.350 0.000 0.000 0.194 119 E C 2.319 178.885 176.600 -0.057 0.000 0.997 119 E CA 1.308 57.727 56.400 0.031 0.000 0.801 119 E CB 0.204 29.976 29.700 0.120 0.000 0.746 119 E HN 0.095 nan 8.360 nan 0.000 0.450 120 V N 1.333 121.168 119.914 -0.132 0.000 2.295 120 V HA -0.234 3.886 4.120 0.000 0.000 0.246 120 V C 2.293 178.056 176.094 -0.551 0.000 1.049 120 V CA 1.634 63.769 62.300 -0.275 0.000 1.024 120 V CB -0.383 31.171 31.823 -0.449 0.000 0.648 120 V HN 0.174 nan 8.190 nan 0.000 0.447 121 K N 0.410 120.447 120.400 -0.606 0.000 2.148 121 K HA -0.091 4.229 4.320 0.000 0.000 0.204 121 K C 1.727 178.252 176.600 -0.125 0.000 1.050 121 K CA 1.309 57.330 56.287 -0.444 0.000 0.942 121 K CB -0.799 31.398 32.500 -0.506 0.000 0.724 121 K HN 0.606 nan 8.250 nan 0.000 0.446 122 N N 0.887 119.519 118.700 -0.113 0.000 2.459 122 N HA -0.086 4.654 4.740 0.000 0.000 0.181 122 N C 0.294 175.776 175.510 -0.047 0.000 1.046 122 N CA -0.199 52.827 53.050 -0.040 0.000 0.904 122 N CB -0.088 38.382 38.487 -0.030 0.000 0.964 122 N HN 0.207 nan 8.380 nan 0.000 0.444 123 N N 1.683 120.326 118.700 -0.096 0.000 2.454 123 N HA -0.076 4.664 4.740 0.000 0.000 0.260 123 N C 1.244 176.731 175.510 -0.038 0.000 1.218 123 N CA -0.041 52.900 53.050 -0.182 0.000 0.904 123 N CB 0.626 38.831 38.487 -0.471 0.000 1.065 123 N HN 0.193 nan 8.380 nan 0.000 0.462 124 K N 1.994 122.355 120.400 -0.066 0.000 2.288 124 K HA -0.070 4.250 4.320 0.000 0.000 0.201 124 K C 0.015 176.658 176.600 0.072 0.000 1.048 124 K CA 1.023 57.321 56.287 0.018 0.000 0.956 124 K CB 0.182 32.685 32.500 0.006 0.000 0.746 124 K HN 0.471 nan 8.250 nan 0.000 0.461 125 N N 0.315 119.023 118.700 0.012 0.000 2.251 125 N HA 0.068 4.808 4.740 0.000 0.000 0.217 125 N C -1.277 174.233 175.510 -0.001 0.000 1.124 125 N CA -0.125 52.974 53.050 0.081 0.000 0.843 125 N CB 0.285 38.850 38.487 0.130 0.000 1.024 125 N HN 0.165 nan 8.380 nan 0.000 0.501 126 F N 1.375 121.338 119.950 0.022 0.000 2.388 126 F HA 0.333 4.861 4.527 0.001 0.000 0.358 126 F C -0.450 175.392 175.800 0.069 0.000 1.122 126 F CA -0.322 57.759 58.000 0.136 0.000 1.056 126 F CB 1.111 40.264 39.000 0.255 0.000 1.155 126 F HN -0.291 nan 8.300 nan 0.000 0.461 127 T N 5.077 119.303 114.554 -0.547 0.000 2.809 127 T HA 0.193 4.543 4.350 0.000 0.000 0.284 127 T C -1.400 173.034 174.700 -0.443 0.000 0.992 127 T CA -0.347 61.569 62.100 -0.307 0.000 0.957 127 T CB 0.469 69.368 68.868 0.051 0.000 0.942 127 T HN 0.614 nan 8.240 nan 0.000 0.439 128 H N 2.039 120.865 119.070 -0.407 0.000 2.467 128 H HA 0.742 5.299 4.556 0.001 0.000 0.326 128 H C -0.780 174.529 175.328 -0.031 0.000 1.094 128 H CA -0.427 55.499 56.048 -0.203 0.000 1.253 128 H CB 0.820 30.538 29.762 -0.073 0.000 1.439 128 H HN 0.807 nan 8.280 nan 0.000 0.479 129 A N 4.388 126.878 122.820 -0.550 0.000 2.475 129 A HA 0.332 4.652 4.320 0.000 0.000 0.301 129 A C 0.213 177.515 177.584 -0.469 0.000 1.059 129 A CA -0.864 50.908 52.037 -0.442 0.000 0.710 129 A CB 1.448 20.347 19.000 -0.169 0.000 1.288 129 A HN 0.879 nan 8.150 nan 0.000 0.408 130 K N -0.094 120.131 120.400 -0.291 0.000 2.296 130 K HA 0.023 4.343 4.320 0.000 0.000 0.200 130 K C 0.642 177.205 176.600 -0.061 0.000 1.048 130 K CA 1.080 57.295 56.287 -0.121 0.000 0.966 130 K CB 0.264 32.743 32.500 -0.036 0.000 0.754 130 K HN 0.686 nan 8.250 nan 0.000 0.466 131 Q N -0.318 119.438 119.800 -0.073 0.000 2.522 131 Q HA 0.096 4.436 4.340 0.000 0.000 0.285 131 Q C -0.220 175.752 176.000 -0.047 0.000 0.982 131 Q CA -0.397 55.377 55.803 -0.048 0.000 0.805 131 Q CB 1.388 30.109 28.738 -0.028 0.000 1.457 131 Q HN -0.053 nan 8.270 nan 0.000 0.394 132 L N 2.393 123.592 121.223 -0.040 0.000 2.127 132 L HA -0.051 4.289 4.340 0.000 0.000 0.211 132 L C 1.616 178.481 176.870 -0.008 0.000 1.089 132 L CA 1.729 56.553 54.840 -0.026 0.000 0.757 132 L CB -0.221 41.822 42.059 -0.027 0.000 0.899 132 L HN 0.737 nan 8.230 nan 0.000 0.434 133 L N -1.134 120.081 121.223 -0.013 0.000 2.682 133 L HA -0.009 4.331 4.340 0.000 0.000 0.240 133 L C 0.635 177.500 176.870 -0.008 0.000 1.178 133 L CA 0.414 55.250 54.840 -0.007 0.000 0.970 133 L CB -0.425 41.628 42.059 -0.009 0.000 1.179 133 L HN 0.239 nan 8.230 nan 0.000 0.435 134 D N -1.407 118.985 120.400 -0.012 0.000 2.455 134 D HA 0.133 4.773 4.640 0.000 0.000 0.228 134 D C 0.249 176.547 176.300 -0.004 0.000 1.070 134 D CA -0.009 53.982 54.000 -0.015 0.000 0.881 134 D CB 0.364 41.142 40.800 -0.036 0.000 1.087 134 D HN 0.083 nan 8.370 nan 0.000 0.498 135 L N 1.271 122.500 121.223 0.009 0.000 2.475 135 L HA 0.241 4.582 4.340 0.000 0.000 0.253 135 L C 0.402 177.286 176.870 0.024 0.000 1.198 135 L CA 0.012 54.871 54.840 0.032 0.000 0.814 135 L CB 0.287 42.392 42.059 0.076 0.000 1.134 135 L HN -0.149 nan 8.230 nan 0.000 0.478 136 D N 0.052 120.465 120.400 0.020 0.000 2.264 136 D HA 0.354 4.994 4.640 0.000 0.000 0.249 136 D C 0.031 176.324 176.300 -0.011 0.000 1.070 136 D CA -0.194 53.804 54.000 -0.004 0.000 0.912 136 D CB 0.840 41.627 40.800 -0.022 0.000 1.193 136 D HN 0.224 nan 8.370 nan 0.000 0.427 137 I N 2.485 123.040 120.570 -0.024 0.000 2.587 137 I HA 0.033 4.203 4.170 0.000 0.000 0.284 137 I C 0.838 176.905 176.117 -0.084 0.000 1.134 137 I CA 0.616 61.894 61.300 -0.037 0.000 1.410 137 I CB -0.216 37.766 38.000 -0.030 0.000 1.392 137 I HN 0.248 nan 8.210 nan 0.000 0.545 138 K N 5.541 125.862 120.400 -0.133 0.000 2.658 138 K HA 0.518 4.838 4.320 0.000 0.000 0.293 138 K C -1.712 174.692 176.600 -0.327 0.000 1.026 138 K CA -1.244 54.899 56.287 -0.240 0.000 0.871 138 K CB 1.555 33.851 32.500 -0.340 0.000 1.524 138 K HN 0.081 nan 8.250 nan 0.000 0.400 139 K N 1.046 121.250 120.400 -0.326 0.000 2.156 139 K HA 0.420 4.740 4.320 0.000 0.000 0.250 139 K C -0.966 175.383 176.600 -0.418 0.000 0.955 139 K CA -0.587 55.556 56.287 -0.240 0.000 0.855 139 K CB 0.632 33.080 32.500 -0.086 0.000 1.101 139 K HN 0.524 nan 8.250 nan 0.000 0.434 140 Y N 0.250 120.562 120.300 0.020 0.000 2.446 140 Y HA 0.168 4.718 4.550 0.001 0.000 0.338 140 Y C 1.247 177.157 175.900 0.017 0.000 1.055 140 Y CA -0.464 57.649 58.100 0.022 0.000 1.101 140 Y CB 1.427 39.896 38.460 0.015 0.000 1.221 140 Y HN 0.565 nan 8.280 nan 0.000 0.460 141 D N 1.676 122.177 120.400 0.169 0.000 2.234 141 D HA 0.070 4.710 4.640 0.000 0.000 0.205 141 D C -0.233 176.090 176.300 0.038 0.000 0.962 141 D CA 1.312 55.363 54.000 0.084 0.000 0.855 141 D CB 0.674 41.512 40.800 0.064 0.000 0.951 141 D HN 0.313 nan 8.370 nan 0.000 0.500 142 L N 0.588 121.847 121.223 0.061 0.000 2.513 142 L HA 0.438 4.778 4.340 0.000 0.000 0.261 142 L C -1.128 175.698 176.870 -0.072 0.000 0.945 142 L CA -0.487 54.302 54.840 -0.085 0.000 0.848 142 L CB 2.976 44.987 42.059 -0.081 0.000 1.334 142 L HN -0.272 nan 8.230 nan 0.000 0.407 143 I N 1.879 122.328 120.570 -0.202 0.000 2.582 143 I HA 0.451 4.621 4.170 0.000 0.000 0.292 143 I C -1.306 174.699 176.117 -0.188 0.000 1.066 143 I CA -0.358 60.879 61.300 -0.105 0.000 1.053 143 I CB 2.290 40.257 38.000 -0.055 0.000 1.241 143 I HN 0.273 nan 8.210 nan 0.000 0.421 144 F N 4.661 124.593 119.950 -0.029 0.000 2.449 144 F HA 0.363 4.890 4.527 0.000 0.000 0.342 144 F C 0.067 175.842 175.800 -0.041 0.000 1.127 144 F CA -0.666 57.290 58.000 -0.073 0.000 0.975 144 F CB 1.531 40.447 39.000 -0.140 0.000 1.146 144 F HN 0.327 nan 8.300 nan 0.000 0.444 145 C N 6.545 125.905 119.300 0.100 0.000 2.203 145 C HA 0.411 4.872 4.460 0.000 0.000 0.325 145 C C 1.362 176.363 174.990 0.019 0.000 1.156 145 C CA -0.648 58.428 59.018 0.096 0.000 1.597 145 C CB -1.240 26.613 27.740 0.188 0.000 2.148 145 C HN 0.916 nan 8.230 nan 0.000 0.472 146 L N 3.743 124.970 121.223 0.008 0.000 2.675 146 L HA 0.102 4.442 4.340 0.000 0.000 0.238 146 L C 1.014 177.898 176.870 0.023 0.000 1.155 146 L CA 0.835 55.682 54.840 0.012 0.000 0.881 146 L CB -0.660 41.386 42.059 -0.022 0.000 1.008 146 L HN 0.718 nan 8.230 nan 0.000 0.443 147 Q N 0.369 120.177 119.800 0.014 0.000 2.309 147 Q HA 0.167 4.507 4.340 0.000 0.000 0.273 147 Q C -0.760 175.245 176.000 0.007 0.000 1.040 147 Q CA -0.603 55.210 55.803 0.016 0.000 0.834 147 Q CB 1.985 30.737 28.738 0.023 0.000 1.345 147 Q HN 0.054 nan 8.270 nan 0.000 0.414 148 E N 4.774 124.969 120.200 -0.009 0.000 2.752 148 E HA -0.012 4.338 4.350 0.000 0.000 0.241 148 E C -2.014 174.594 176.600 0.014 0.000 1.016 148 E CA -0.731 55.657 56.400 -0.019 0.000 0.952 148 E CB 0.523 30.202 29.700 -0.034 0.000 0.921 148 E HN 0.275 nan 8.360 nan 0.000 0.515 149 P HA 0.099 nan 4.420 nan 0.000 0.282 149 P C -1.044 176.291 177.300 0.058 0.000 1.249 149 P CA -0.586 62.560 63.100 0.076 0.000 0.806 149 P CB 1.086 32.883 31.700 0.163 0.000 0.984 150 D N 1.200 121.634 120.400 0.057 0.000 2.432 150 D HA 0.077 4.718 4.640 0.000 0.000 0.258 150 D C 1.363 177.660 176.300 -0.005 0.000 1.146 150 D CA -0.707 53.313 54.000 0.032 0.000 1.015 150 D CB 0.045 40.887 40.800 0.071 0.000 1.107 150 D HN 0.263 nan 8.370 nan 0.000 0.529 151 I N -2.150 118.358 120.570 -0.103 0.000 2.399 151 I HA -0.277 3.893 4.170 0.000 0.000 0.254 151 I C 1.783 177.775 176.117 -0.208 0.000 1.146 151 I CA 1.362 62.558 61.300 -0.173 0.000 1.412 151 I CB -1.053 36.795 38.000 -0.252 0.000 1.076 151 I HN 0.328 nan 8.210 nan 0.000 0.432 152 H N 0.940 120.010 119.070 0.000 0.000 2.284 152 H HA 0.007 4.563 4.556 0.000 0.000 0.304 152 H C 2.306 177.624 175.328 -0.016 0.000 1.069 152 H CA 1.810 57.851 56.048 -0.011 0.000 1.327 152 H CB -0.368 29.387 29.762 -0.012 0.000 1.387 152 H HN 0.206 nan 8.280 nan 0.000 0.498 153 R N 1.386 121.960 120.500 0.124 0.000 2.103 153 R HA -0.096 4.244 4.340 0.000 0.000 0.242 153 R C 2.500 178.807 176.300 0.012 0.000 1.142 153 R CA 1.032 57.167 56.100 0.058 0.000 0.960 153 R CB -1.029 29.311 30.300 0.067 0.000 0.858 153 R HN 0.313 nan 8.270 nan 0.000 0.439 154 I N 0.044 120.635 120.570 0.035 0.000 2.118 154 I HA -0.307 3.863 4.170 0.000 0.000 0.241 154 I C 1.975 178.043 176.117 -0.082 0.000 1.070 154 I CA 2.104 63.420 61.300 0.026 0.000 1.327 154 I CB -0.451 37.602 38.000 0.089 0.000 1.034 154 I HN 0.256 nan 8.210 nan 0.000 0.405 155 D N 0.519 120.880 120.400 -0.066 0.000 2.218 155 D HA -0.127 4.513 4.640 0.000 0.000 0.204 155 D C 2.124 178.378 176.300 -0.077 0.000 0.976 155 D CA 1.333 55.281 54.000 -0.086 0.000 0.853 155 D CB -0.102 40.664 40.800 -0.057 0.000 0.939 155 D HN 0.320 nan 8.370 nan 0.000 0.481 156 G N -0.499 108.267 108.800 -0.057 0.000 2.511 156 G HA2 -0.074 3.887 3.960 0.000 0.000 0.217 156 G HA3 -0.074 3.887 3.960 0.000 0.000 0.217 156 G C 1.485 176.331 174.900 -0.089 0.000 1.133 156 G CA 0.202 45.272 45.100 -0.051 0.000 0.792 156 G HN 0.301 nan 8.290 nan 0.000 0.539 157 L N -0.051 121.068 121.223 -0.173 0.000 2.357 157 L HA 0.166 4.507 4.340 0.000 0.000 0.211 157 L C 2.622 179.340 176.870 -0.253 0.000 1.075 157 L CA 0.577 55.257 54.840 -0.268 0.000 0.830 157 L CB -0.229 41.521 42.059 -0.516 0.000 0.996 157 L HN 0.158 nan 8.230 nan 0.000 0.467 158 K N 1.035 121.291 120.400 -0.239 0.000 2.152 158 K HA -0.167 4.153 4.320 0.000 0.000 0.206 158 K C 1.972 178.586 176.600 0.024 0.000 1.048 158 K CA 1.217 57.425 56.287 -0.133 0.000 0.933 158 K CB 0.089 32.407 32.500 -0.303 0.000 0.721 158 K HN 0.248 nan 8.250 nan 0.000 0.447 159 R N -0.088 120.403 120.500 -0.014 0.000 2.193 159 R HA 0.056 4.396 4.340 0.000 0.000 0.213 159 R C 1.762 178.088 176.300 0.043 0.000 1.055 159 R CA 0.727 56.839 56.100 0.019 0.000 0.995 159 R CB -0.057 30.236 30.300 -0.010 0.000 0.893 159 R HN 0.351 nan 8.270 nan 0.000 0.459 160 M N 0.524 120.153 119.600 0.048 0.000 2.431 160 M HA 0.116 4.596 4.480 0.000 0.000 0.237 160 M C 0.047 176.447 176.300 0.166 0.000 1.130 160 M CA -0.197 55.169 55.300 0.111 0.000 1.002 160 M CB 0.275 32.977 32.600 0.170 0.000 1.524 160 M HN -0.054 nan 8.290 nan 0.000 0.482 161 L N 0.782 122.091 121.223 0.144 0.000 2.399 161 L HA 0.399 4.740 4.340 0.000 0.000 0.265 161 L C -0.043 176.949 176.870 0.203 0.000 1.089 161 L CA -0.142 54.804 54.840 0.177 0.000 0.802 161 L CB 0.861 43.020 42.059 0.167 0.000 1.180 161 L HN -0.013 nan 8.230 nan 0.000 0.454 162 K N 1.712 122.218 120.400 0.177 0.000 2.090 162 K HA 0.192 4.512 4.320 0.000 0.000 0.249 162 K C 0.960 177.715 176.600 0.258 0.000 0.995 162 K CA -0.477 55.901 56.287 0.151 0.000 0.914 162 K CB 0.830 33.383 32.500 0.090 0.000 1.057 162 K HN 0.626 nan 8.250 nan 0.000 0.462 163 E N 1.595 121.901 120.200 0.176 0.000 2.130 163 E HA -0.249 4.101 4.350 0.000 0.000 0.196 163 E C 0.493 177.261 176.600 0.279 0.000 0.998 163 E CA 1.571 58.085 56.400 0.189 0.000 0.806 163 E CB -0.250 29.476 29.700 0.044 0.000 0.738 163 E HN 0.681 nan 8.360 nan 0.000 0.459 164 D N 1.032 121.539 120.400 0.178 0.000 2.358 164 D HA 0.142 4.782 4.640 0.000 0.000 0.224 164 D C 0.752 177.119 176.300 0.112 0.000 1.123 164 D CA -0.025 54.061 54.000 0.143 0.000 0.833 164 D CB -0.153 40.700 40.800 0.088 0.000 0.946 164 D HN 0.082 nan 8.370 nan 0.000 0.505 165 G N 0.064 108.946 108.800 0.136 0.000 2.562 165 G HA2 0.453 4.413 3.960 0.000 0.000 0.275 165 G HA3 0.453 4.413 3.960 0.000 0.000 0.275 165 G C -0.455 174.400 174.900 -0.075 0.000 1.196 165 G CA -0.395 44.731 45.100 0.044 0.000 0.908 165 G HN 0.101 nan 8.290 nan 0.000 0.524 166 V N 0.267 120.075 119.914 -0.177 0.000 2.638 166 V HA 0.496 4.616 4.120 0.000 0.000 0.306 166 V C -1.302 174.567 176.094 -0.375 0.000 1.052 166 V CA -0.727 61.345 62.300 -0.381 0.000 0.885 166 V CB 1.704 33.205 31.823 -0.536 0.000 0.999 166 V HN 0.644 nan 8.190 nan 0.000 0.424 167 F N 5.933 125.484 119.950 -0.664 0.000 2.427 167 F HA 0.723 5.251 4.527 0.001 0.000 0.348 167 F C -0.668 174.786 175.800 -0.577 0.000 1.125 167 F CA -1.385 56.264 58.000 -0.584 0.000 0.989 167 F CB 1.008 39.698 39.000 -0.516 0.000 1.165 167 F HN 0.362 nan 8.300 nan 0.000 0.442 168 I N 5.925 125.985 120.570 -0.849 0.000 2.354 168 I HA 0.439 4.610 4.170 0.000 0.000 0.292 168 I C -0.318 175.351 176.117 -0.746 0.000 0.989 168 I CA -0.348 60.513 61.300 -0.731 0.000 1.188 168 I CB 1.607 39.294 38.000 -0.522 0.000 1.342 168 I HN 0.695 nan 8.210 nan 0.000 0.457 169 S N 5.216 120.506 115.700 -0.684 0.000 2.667 169 S HA 0.741 5.211 4.470 0.000 0.000 0.292 169 S C -0.710 173.767 174.600 -0.205 0.000 1.126 169 S CA -0.807 57.106 58.200 -0.478 0.000 0.881 169 S CB 1.967 64.777 63.200 -0.649 0.000 1.132 169 S HN 0.210 nan 8.310 nan 0.000 0.492 170 V N 1.040 120.894 119.914 -0.100 0.000 2.644 170 V HA 0.861 4.981 4.120 0.000 0.000 0.295 170 V C 0.675 176.674 176.094 -0.159 0.000 1.053 170 V CA 0.274 62.539 62.300 -0.059 0.000 0.987 170 V CB 0.798 32.622 31.823 0.001 0.000 1.006 170 V HN 1.341 nan 8.190 nan 0.000 0.472 171 A N 3.960 126.628 122.820 -0.253 0.000 2.583 171 A HA 0.805 5.125 4.320 0.000 0.000 0.299 171 A C -0.936 176.501 177.584 -0.244 0.000 1.258 171 A CA -0.776 51.124 52.037 -0.228 0.000 0.682 171 A CB 1.302 20.148 19.000 -0.258 0.000 1.332 171 A HN 0.557 nan 8.150 nan 0.000 0.485 172 K N 0.856 121.144 120.400 -0.187 0.000 2.132 172 K HA 0.300 4.620 4.320 0.000 0.000 0.241 172 K C -0.480 176.037 176.600 -0.139 0.000 1.000 172 K CA -0.556 55.654 56.287 -0.128 0.000 0.911 172 K CB 0.460 32.926 32.500 -0.058 0.000 1.093 172 K HN 0.786 nan 8.250 nan 0.000 0.460 173 H N 4.049 123.041 119.070 -0.129 0.000 2.929 173 H HA 0.007 4.564 4.556 0.002 0.000 0.317 173 H C -1.553 173.769 175.328 -0.010 0.000 1.031 173 H CA -1.121 54.870 56.048 -0.095 0.000 1.466 173 H CB 1.043 30.773 29.762 -0.055 0.000 1.482 173 H HN 0.199 nan 8.280 nan 0.000 0.561 174 P HA -0.170 nan 4.420 nan 0.000 0.220 174 P C 1.498 178.919 177.300 0.202 0.000 1.148 174 P CA 0.639 63.764 63.100 0.042 0.000 0.803 174 P CB 0.481 32.198 31.700 0.030 0.000 0.782 175 L N -0.898 120.427 121.223 0.171 0.000 2.145 175 L HA 0.080 4.420 4.340 0.000 0.000 0.201 175 L C 2.498 179.524 176.870 0.260 0.000 1.075 175 L CA 1.041 56.026 54.840 0.241 0.000 0.773 175 L CB -1.427 40.807 42.059 0.292 0.000 0.936 175 L HN -0.206 nan 8.230 nan 0.000 0.451 176 L N 0.005 121.436 121.223 0.347 0.000 2.046 176 L HA -0.083 4.257 4.340 0.000 0.000 0.208 176 L C 0.800 177.770 176.870 0.166 0.000 1.077 176 L CA 1.743 56.693 54.840 0.183 0.000 0.747 176 L CB -0.264 41.863 42.059 0.113 0.000 0.896 176 L HN 0.366 nan 8.230 nan 0.000 0.432 177 E N -1.968 118.339 120.200 0.179 0.000 4.052 177 E HA 0.055 4.405 4.350 0.000 0.000 0.219 177 E C 0.567 177.236 176.600 0.115 0.000 1.166 177 E CA 0.271 56.735 56.400 0.107 0.000 1.338 177 E CB 0.177 29.906 29.700 0.049 0.000 1.212 177 E HN 0.644 nan 8.360 nan 0.000 0.432 178 H N -1.570 117.585 119.070 0.141 0.000 2.426 178 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 178 H C 1.631 177.128 175.328 0.282 0.000 1.107 178 H CA 1.467 57.680 56.048 0.275 0.000 1.298 178 H CB -0.232 29.542 29.762 0.021 0.000 1.377 178 H HN 0.067 nan 8.280 nan 0.000 0.519 179 V N 0.448 119.959 119.914 -0.673 0.000 2.255 179 V HA -0.316 3.804 4.120 0.000 0.000 0.247 179 V C 2.800 178.827 176.094 -0.112 0.000 1.051 179 V CA 2.063 64.116 62.300 -0.412 0.000 1.018 179 V CB -0.911 30.687 31.823 -0.374 0.000 0.641 179 V HN 0.666 nan 8.190 nan 0.000 0.445 180 S N -0.726 114.923 115.700 -0.086 0.000 2.382 180 S HA -0.249 4.221 4.470 0.000 0.000 0.228 180 S C 1.939 176.507 174.600 -0.055 0.000 1.027 180 S CA 2.137 60.306 58.200 -0.052 0.000 0.991 180 S CB -0.326 62.847 63.200 -0.044 0.000 0.823 180 S HN 0.460 nan 8.310 nan 0.000 0.469 181 M N 1.567 121.144 119.600 -0.037 0.000 2.319 181 M HA 0.088 4.568 4.480 0.000 0.000 0.265 181 M C 1.966 178.140 176.300 -0.211 0.000 1.068 181 M CA 1.530 56.743 55.300 -0.145 0.000 1.118 181 M CB -0.819 31.687 32.600 -0.158 0.000 1.395 181 M HN 0.467 nan 8.290 nan 0.000 0.435 182 Q N -0.447 119.354 119.800 0.000 0.000 2.046 182 Q HA -0.213 4.128 4.340 0.000 0.000 0.200 182 Q C 1.875 177.868 176.000 -0.012 0.000 0.975 182 Q CA 1.960 57.800 55.803 0.062 0.000 0.836 182 Q CB -0.207 28.696 28.738 0.274 0.000 0.896 182 Q HN 0.662 nan 8.270 nan 0.000 0.428 183 N N -0.191 118.500 118.700 -0.016 0.000 2.244 183 N HA -0.122 4.618 4.740 0.000 0.000 0.183 183 N C 1.440 176.926 175.510 -0.039 0.000 1.016 183 N CA 1.378 54.416 53.050 -0.021 0.000 0.866 183 N CB -0.163 38.310 38.487 -0.022 0.000 0.980 183 N HN 0.349 nan 8.380 nan 0.000 0.430 184 A N 0.465 123.241 122.820 -0.072 0.000 1.877 184 A HA -0.054 4.267 4.320 0.000 0.000 0.216 184 A C 2.258 179.796 177.584 -0.077 0.000 1.186 184 A CA 1.066 53.053 52.037 -0.084 0.000 0.620 184 A CB -0.827 18.093 19.000 -0.133 0.000 0.822 184 A HN 0.349 nan 8.150 nan 0.000 0.443 185 L N -0.624 120.528 121.223 -0.118 0.000 2.046 185 L HA -0.200 4.141 4.340 0.000 0.000 0.208 185 L C 2.630 179.490 176.870 -0.017 0.000 1.077 185 L CA 1.918 56.702 54.840 -0.093 0.000 0.747 185 L CB -0.446 41.508 42.059 -0.174 0.000 0.896 185 L HN 0.484 nan 8.230 nan 0.000 0.432 186 K N 0.718 121.112 120.400 -0.010 0.000 2.032 186 K HA -0.223 4.097 4.320 0.000 0.000 0.209 186 K C 1.764 178.379 176.600 0.024 0.000 1.048 186 K CA 2.085 58.383 56.287 0.017 0.000 0.927 186 K CB -0.134 32.376 32.500 0.017 0.000 0.712 186 K HN 0.395 nan 8.250 nan 0.000 0.441 187 N N -0.139 118.571 118.700 0.016 0.000 2.025 187 N HA -0.185 4.555 4.740 0.000 0.000 0.194 187 N C 1.904 177.456 175.510 0.070 0.000 1.044 187 N CA 1.608 54.673 53.050 0.025 0.000 0.851 187 N CB -0.116 38.381 38.487 0.017 0.000 1.036 187 N HN 0.146 nan 8.380 nan 0.000 0.422 188 M N 0.723 120.387 119.600 0.107 0.000 2.106 188 M HA -0.113 4.368 4.480 0.000 0.000 0.259 188 M C 2.383 178.834 176.300 0.252 0.000 1.068 188 M CA 1.338 56.774 55.300 0.227 0.000 1.100 188 M CB -1.612 31.079 32.600 0.152 0.000 1.351 188 M HN 0.307 nan 8.290 nan 0.000 0.404 189 G N -0.333 108.554 108.800 0.144 0.000 2.440 189 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 189 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 189 G C 1.527 176.488 174.900 0.102 0.000 1.154 189 G CA 1.030 46.209 45.100 0.133 0.000 0.767 189 G HN 0.573 nan 8.290 nan 0.000 0.552 190 G N 0.006 108.841 108.800 0.058 0.000 2.549 190 G HA2 -0.078 3.882 3.960 0.000 0.000 0.222 190 G HA3 -0.078 3.882 3.960 0.000 0.000 0.222 190 G C 1.497 176.383 174.900 -0.023 0.000 1.100 190 G CA 2.155 47.265 45.100 0.016 0.000 0.739 190 G HN 1.084 nan 8.290 nan 0.000 0.577 191 V N -5.166 114.707 119.914 -0.069 0.000 3.426 191 V HA 0.562 4.683 4.120 0.000 0.000 0.271 191 V C 0.215 176.163 176.094 -0.243 0.000 1.530 191 V CA -0.680 61.485 62.300 -0.225 0.000 1.021 191 V CB -0.306 31.241 31.823 -0.460 0.000 0.824 191 V HN -0.041 nan 8.190 nan 0.000 0.432 192 F N 1.626 121.652 119.950 0.126 0.000 2.538 192 F HA 0.691 5.218 4.527 0.001 0.000 0.325 192 F C 1.433 177.318 175.800 0.141 0.000 1.066 192 F CA -0.154 57.915 58.000 0.114 0.000 0.946 192 F CB 2.184 41.161 39.000 -0.038 0.000 1.199 192 F HN -0.050 nan 8.300 nan 0.000 0.473 193 S N -0.486 115.451 115.700 0.395 0.000 2.556 193 S HA 0.347 4.817 4.470 0.000 0.000 0.216 193 S C -0.216 174.510 174.600 0.209 0.000 0.970 193 S CA -0.100 58.254 58.200 0.257 0.000 0.912 193 S CB -0.296 63.048 63.200 0.239 0.000 0.790 193 S HN 0.256 nan 8.310 nan 0.000 0.504 194 V N 1.295 121.336 119.914 0.212 0.000 2.612 194 V HA 0.805 4.925 4.120 0.000 0.000 0.301 194 V C -0.681 175.470 176.094 0.094 0.000 1.059 194 V CA -0.327 62.056 62.300 0.138 0.000 0.886 194 V CB 1.241 33.141 31.823 0.127 0.000 1.007 194 V HN 0.470 nan 8.190 nan 0.000 0.426 195 A N 6.479 129.349 122.820 0.085 0.000 2.611 195 A HA 0.868 5.189 4.320 0.000 0.000 0.282 195 A C -1.012 176.609 177.584 0.062 0.000 1.114 195 A CA -0.372 51.702 52.037 0.060 0.000 0.800 195 A CB 1.033 20.078 19.000 0.075 0.000 1.325 195 A HN 0.742 nan 8.150 nan 0.000 0.411 196 M N 4.564 124.233 119.600 0.115 0.000 2.326 196 M HA 0.486 4.966 4.480 0.000 0.000 0.306 196 M C -2.726 173.706 176.300 0.220 0.000 1.054 196 M CA -1.781 53.623 55.300 0.172 0.000 0.922 196 M CB 3.316 36.037 32.600 0.202 0.000 1.632 196 M HN 0.440 nan 8.290 nan 0.000 0.436 197 P HA 0.506 nan 4.420 nan 0.000 0.286 197 P C -1.645 175.619 177.300 -0.060 0.000 1.261 197 P CA -0.270 62.774 63.100 -0.093 0.000 0.821 197 P CB 0.854 32.406 31.700 -0.246 0.000 1.013 198 F N 0.922 120.694 119.950 -0.297 0.000 2.685 198 F HA 0.741 5.267 4.527 -0.001 0.000 0.315 198 F C -1.257 174.448 175.800 -0.158 0.000 1.126 198 F CA -1.331 56.401 58.000 -0.446 0.000 0.950 198 F CB 0.892 39.222 39.000 -1.116 0.000 1.360 198 F HN 0.321 nan 8.300 nan 0.000 0.469 199 V N -1.232 118.780 119.914 0.163 0.000 3.156 199 V HA 0.973 5.093 4.120 0.000 0.000 0.311 199 V C -0.621 175.713 176.094 0.399 0.000 1.208 199 V CA -1.000 61.413 62.300 0.189 0.000 1.063 199 V CB 1.143 32.989 31.823 0.038 0.000 1.098 199 V HN 1.556 nan 8.190 nan 0.000 0.452 200 A N 1.677 124.730 122.820 0.389 0.000 2.391 200 A HA 0.777 5.097 4.320 0.000 0.000 0.316 200 A C -2.395 175.367 177.584 0.297 0.000 1.381 200 A CA -1.549 50.699 52.037 0.352 0.000 0.998 200 A CB -0.617 18.531 19.000 0.247 0.000 1.147 200 A HN 0.769 nan 8.150 nan 0.000 0.545 201 P HA 0.080 nan 4.420 nan 0.000 0.264 201 P C 0.648 178.122 177.300 0.290 0.000 1.183 201 P CA 0.244 63.501 63.100 0.262 0.000 0.763 201 P CB 0.371 32.196 31.700 0.207 0.000 0.807 202 L N -0.631 120.707 121.223 0.190 0.000 5.060 202 L HA -0.223 4.117 4.340 0.000 0.000 0.408 202 L C 0.666 177.594 176.870 0.097 0.000 0.917 202 L CA 1.284 56.218 54.840 0.156 0.000 1.627 202 L CB -1.627 40.562 42.059 0.217 0.000 1.732 202 L HN 0.591 nan 8.230 nan 0.000 0.611 203 R N 1.247 121.800 120.500 0.088 0.000 2.220 203 R HA 0.343 4.683 4.340 0.000 0.000 0.340 203 R C 1.478 177.778 176.300 0.000 0.000 1.076 203 R CA -0.001 56.104 56.100 0.008 0.000 0.920 203 R CB 0.271 30.578 30.300 0.012 0.000 1.062 203 R HN 0.475 nan 8.270 nan 0.000 0.469 204 I N 1.800 122.346 120.570 -0.040 0.000 4.057 204 I HA 0.093 4.263 4.170 0.000 0.000 0.334 204 I C 0.146 176.225 176.117 -0.063 0.000 1.308 204 I CA -0.209 61.061 61.300 -0.049 0.000 1.125 204 I CB 0.336 38.313 38.000 -0.038 0.000 1.034 204 I HN 0.285 nan 8.210 nan 0.000 0.401 205 L N 1.149 122.330 121.223 -0.071 0.000 3.029 205 L HA 0.641 4.981 4.340 0.000 0.000 0.231 205 L C -0.071 176.816 176.870 0.030 0.000 1.327 205 L CA -0.837 53.982 54.840 -0.036 0.000 1.166 205 L CB -0.893 41.112 42.059 -0.089 0.000 1.532 205 L HN 0.321 nan 8.230 nan 0.000 0.473 206 S N -0.933 114.770 115.700 0.005 0.000 2.639 206 S HA 0.274 4.745 4.470 0.000 0.000 0.319 206 S C -0.965 173.626 174.600 -0.016 0.000 0.991 206 S CA -0.861 57.355 58.200 0.027 0.000 0.858 206 S CB 0.213 63.451 63.200 0.063 0.000 1.068 206 S HN 0.370 nan 8.310 nan 0.000 0.458 207 N N 2.200 120.892 118.700 -0.013 0.000 2.605 207 N HA 0.370 5.110 4.740 0.000 0.000 0.258 207 N C -0.648 174.855 175.510 -0.012 0.000 1.156 207 N CA 0.111 53.156 53.050 -0.009 0.000 1.008 207 N CB 0.056 38.541 38.487 -0.003 0.000 1.354 207 N HN 0.710 nan 8.380 nan 0.000 0.509 208 K N 1.392 121.775 120.400 -0.029 0.000 2.523 208 K HA 0.693 5.013 4.320 0.000 0.000 0.257 208 K C -1.007 175.341 176.600 -0.421 0.000 0.932 208 K CA -0.974 55.187 56.287 -0.211 0.000 0.812 208 K CB 1.539 33.913 32.500 -0.209 0.000 1.326 208 K HN 0.481 nan 8.250 nan 0.000 0.433 209 G N 1.426 109.804 108.800 -0.704 0.000 2.725 209 G HA2 0.703 4.663 3.960 0.000 0.000 0.288 209 G HA3 0.703 4.663 3.960 0.000 0.000 0.288 209 G C -1.963 172.176 174.900 -1.267 0.000 1.399 209 G CA -0.542 44.020 45.100 -0.897 0.000 0.859 209 G HN 0.433 nan 8.290 nan 0.000 0.479 210 Y N -1.732 118.157 120.300 -0.685 0.000 2.655 210 Y HA 0.721 5.270 4.550 -0.001 0.000 0.336 210 Y C -0.666 174.699 175.900 -0.891 0.000 1.154 210 Y CA -1.005 56.571 58.100 -0.874 0.000 1.055 210 Y CB 2.034 39.695 38.460 -1.333 0.000 1.295 210 Y HN 0.423 nan 8.280 nan 0.000 0.465 211 I N 0.896 121.210 120.570 -0.426 0.000 2.582 211 I HA 0.263 4.433 4.170 0.000 0.000 0.292 211 I C -1.542 174.588 176.117 0.022 0.000 1.066 211 I CA -0.845 60.337 61.300 -0.197 0.000 1.053 211 I CB 1.805 39.676 38.000 -0.214 0.000 1.241 211 I HN 0.510 nan 8.210 nan 0.000 0.421 212 Y N 6.124 126.500 120.300 0.126 0.000 2.491 212 Y HA 0.821 5.371 4.550 -0.000 0.000 0.334 212 Y C -0.384 175.445 175.900 -0.118 0.000 0.969 212 Y CA -0.978 57.180 58.100 0.097 0.000 1.241 212 Y CB 0.796 39.451 38.460 0.325 0.000 1.105 212 Y HN 0.667 nan 8.280 nan 0.000 0.503 213 A N 4.333 126.983 122.820 -0.284 0.000 2.337 213 A HA 0.851 5.172 4.320 0.000 0.000 0.329 213 A C -0.564 176.591 177.584 -0.715 0.000 1.146 213 A CA 0.133 51.869 52.037 -0.501 0.000 0.800 213 A CB 1.009 19.502 19.000 -0.844 0.000 1.220 213 A HN 0.888 nan 8.150 nan 0.000 0.472 214 S N 0.453 115.850 115.700 -0.505 0.000 2.790 214 S HA 0.692 5.162 4.470 0.000 0.000 0.292 214 S C -0.401 174.177 174.600 -0.036 0.000 1.197 214 S CA -0.426 57.573 58.200 -0.335 0.000 0.851 214 S CB 0.234 63.411 63.200 -0.039 0.000 1.217 214 S HN 0.542 nan 8.310 nan 0.000 0.526 215 F N 0.239 120.323 119.950 0.224 0.000 2.704 215 F HA 0.540 5.068 4.527 0.001 0.000 0.304 215 F C 1.943 177.829 175.800 0.143 0.000 1.094 215 F CA -0.399 57.731 58.000 0.216 0.000 1.275 215 F CB 0.631 39.735 39.000 0.174 0.000 1.073 215 F HN 0.440 nan 8.300 nan 0.000 0.586 216 K N -0.652 119.918 120.400 0.284 0.000 2.432 216 K HA -0.025 4.295 4.320 0.000 0.000 0.143 216 K C 0.429 177.136 176.600 0.179 0.000 2.184 216 K CA 0.451 56.861 56.287 0.204 0.000 1.300 216 K CB -0.428 32.175 32.500 0.171 0.000 2.435 216 K HN -0.076 nan 8.250 nan 0.000 0.512 217 T N 1.940 116.599 114.554 0.174 0.000 2.822 217 T HA -0.006 4.345 4.350 0.000 0.000 0.288 217 T C -0.383 174.445 174.700 0.214 0.000 0.991 217 T CA 0.444 62.650 62.100 0.176 0.000 1.176 217 T CB -0.292 68.672 68.868 0.160 0.000 0.951 217 T HN 0.192 nan 8.240 nan 0.000 0.526 218 H N 6.587 125.672 119.070 0.026 0.000 2.502 218 H HA 0.381 4.937 4.556 0.000 0.000 0.327 218 H C -1.403 173.753 175.328 -0.288 0.000 1.099 218 H CA -1.948 54.026 56.048 -0.124 0.000 1.323 218 H CB 1.692 31.384 29.762 -0.116 0.000 1.450 218 H HN 0.399 nan 8.280 nan 0.000 0.502 219 P HA -0.076 nan 4.420 nan 0.000 0.233 219 P C 0.436 177.471 177.300 -0.442 0.000 1.167 219 P CA 0.999 63.470 63.100 -1.049 0.000 0.770 219 P CB 0.772 31.266 31.700 -2.010 0.000 0.837 220 L N -1.461 119.591 121.223 -0.285 0.000 2.663 220 L HA 0.213 4.553 4.340 0.000 0.000 0.218 220 L C 2.527 179.426 176.870 0.048 0.000 1.043 220 L CA 0.210 55.017 54.840 -0.055 0.000 0.876 220 L CB -0.368 41.651 42.059 -0.067 0.000 1.263 220 L HN -0.266 nan 8.230 nan 0.000 0.486 221 K N 0.616 121.117 120.400 0.169 0.000 2.026 221 K HA -0.140 4.180 4.320 0.000 0.000 0.208 221 K C 0.984 177.594 176.600 0.016 0.000 1.048 221 K CA 1.526 57.820 56.287 0.012 0.000 0.929 221 K CB -0.043 32.390 32.500 -0.113 0.000 0.713 221 K HN 0.249 nan 8.250 nan 0.000 0.439 222 D N 0.821 121.249 120.400 0.046 0.000 2.340 222 D HA -0.028 4.612 4.640 0.000 0.000 0.220 222 D C 0.113 176.419 176.300 0.009 0.000 1.039 222 D CA 0.023 54.043 54.000 0.033 0.000 0.866 222 D CB 0.025 40.864 40.800 0.066 0.000 0.913 222 D HN -0.004 nan 8.370 nan 0.000 0.523 223 L N 1.351 122.562 121.223 -0.019 0.000 2.559 223 L HA -0.004 4.336 4.340 0.000 0.000 0.274 223 L C -0.195 176.637 176.870 -0.064 0.000 1.205 223 L CA 0.671 55.461 54.840 -0.084 0.000 0.907 223 L CB 0.142 42.121 42.059 -0.134 0.000 1.153 223 L HN -0.139 nan 8.230 nan 0.000 0.490 224 M N 4.899 124.464 119.600 -0.060 0.000 2.078 224 M HA 0.154 4.635 4.480 0.000 0.000 0.320 224 M C 1.174 177.462 176.300 -0.021 0.000 0.969 224 M CA -0.271 55.013 55.300 -0.026 0.000 0.929 224 M CB 1.594 34.192 32.600 -0.003 0.000 1.504 224 M HN 0.760 nan 8.290 nan 0.000 0.419 225 T N 2.014 116.555 114.554 -0.023 0.000 2.951 225 T HA 0.058 4.408 4.350 0.000 0.000 0.268 225 T C -1.112 173.592 174.700 0.008 0.000 1.073 225 T CA 1.096 63.187 62.100 -0.014 0.000 1.134 225 T CB -0.293 68.561 68.868 -0.023 0.000 0.884 225 T HN 0.372 nan 8.240 nan 0.000 0.479 226 P HA 0.036 nan 4.420 nan 0.000 0.219 226 P C 1.275 178.597 177.300 0.038 0.000 1.150 226 P CA 1.061 64.173 63.100 0.020 0.000 0.814 226 P CB -0.001 31.709 31.700 0.018 0.000 0.787 227 K N -1.055 119.377 120.400 0.053 0.000 2.366 227 K HA 0.074 4.394 4.320 0.000 0.000 0.198 227 K C 1.848 178.513 176.600 0.108 0.000 1.044 227 K CA 0.763 57.108 56.287 0.096 0.000 0.973 227 K CB -0.242 32.325 32.500 0.110 0.000 0.767 227 K HN 0.228 nan 8.250 nan 0.000 0.475 228 I N 1.317 121.939 120.570 0.087 0.000 2.206 228 I HA -0.185 3.985 4.170 0.000 0.000 0.239 228 I C 1.774 177.923 176.117 0.054 0.000 1.078 228 I CA 1.162 62.530 61.300 0.113 0.000 1.367 228 I CB -0.203 37.862 38.000 0.108 0.000 1.078 228 I HN 0.095 nan 8.210 nan 0.000 0.413 229 E N 1.327 121.544 120.200 0.028 0.000 2.401 229 E HA -0.140 4.210 4.350 0.000 0.000 0.199 229 E C 1.909 178.511 176.600 0.004 0.000 1.023 229 E CA 0.944 57.350 56.400 0.009 0.000 0.859 229 E CB -0.125 29.577 29.700 0.004 0.000 0.780 229 E HN 0.518 nan 8.360 nan 0.000 0.523 230 A N 0.823 123.649 122.820 0.010 0.000 2.195 230 A HA 0.114 4.434 4.320 0.000 0.000 0.210 230 A C 1.019 178.584 177.584 -0.031 0.000 1.165 230 A CA -0.177 51.860 52.037 0.001 0.000 0.806 230 A CB 0.033 19.047 19.000 0.022 0.000 0.847 230 A HN 0.071 nan 8.150 nan 0.000 0.482 231 L N 0.808 121.996 121.223 -0.059 0.000 2.453 231 L HA 0.170 4.510 4.340 0.000 0.000 0.272 231 L C 0.663 177.481 176.870 -0.088 0.000 1.182 231 L CA 0.069 54.826 54.840 -0.138 0.000 0.858 231 L CB 0.871 42.778 42.059 -0.253 0.000 1.120 231 L HN 0.170 nan 8.230 nan 0.000 0.474 232 T N 0.770 115.270 114.554 -0.090 0.000 2.855 232 T HA 0.346 4.696 4.350 0.000 0.000 0.281 232 T C 0.350 175.036 174.700 -0.024 0.000 1.007 232 T CA 0.165 62.239 62.100 -0.044 0.000 1.009 232 T CB 0.956 69.804 68.868 -0.033 0.000 0.983 232 T HN 0.849 nan 8.240 nan 0.000 0.455 233 S N 0.794 116.497 115.700 0.006 0.000 3.635 233 S HA -0.153 4.317 4.470 0.000 0.000 0.328 233 S C 0.044 174.681 174.600 0.061 0.000 1.135 233 S CA 0.607 58.828 58.200 0.035 0.000 0.942 233 S CB -3.271 59.963 63.200 0.056 0.000 0.930 233 S HN 1.598 nan 8.310 nan 0.000 0.512 234 V N -2.238 117.712 119.914 0.060 0.000 2.716 234 V HA 0.782 4.902 4.120 0.000 0.000 0.304 234 V C 1.056 177.223 176.094 0.122 0.000 1.053 234 V CA -0.915 61.462 62.300 0.128 0.000 0.984 234 V CB 1.517 33.425 31.823 0.142 0.000 1.021 234 V HN 0.416 nan 8.190 nan 0.000 0.467 235 R N 0.919 121.523 120.500 0.174 0.000 2.531 235 R HA 0.275 4.615 4.340 0.000 0.000 0.316 235 R C 0.626 177.093 176.300 0.278 0.000 0.955 235 R CA 0.182 56.360 56.100 0.129 0.000 1.120 235 R CB 0.541 30.810 30.300 -0.051 0.000 1.361 235 R HN 0.918 nan 8.270 nan 0.000 0.534 236 Y N -0.626 119.837 120.300 0.273 0.000 2.769 236 Y HA 0.218 4.767 4.550 -0.001 0.000 0.266 236 Y C 0.112 176.160 175.900 0.247 0.000 1.091 236 Y CA -0.503 57.775 58.100 0.296 0.000 1.272 236 Y CB 0.385 39.072 38.460 0.378 0.000 1.469 236 Y HN -0.116 nan 8.280 nan 0.000 0.475 237 Y N 4.103 124.499 120.300 0.160 0.000 2.597 237 Y HA 0.269 4.819 4.550 0.000 0.000 0.336 237 Y C -0.355 175.532 175.900 -0.021 0.000 1.216 237 Y CA 0.674 58.812 58.100 0.064 0.000 1.463 237 Y CB 0.188 38.818 38.460 0.284 0.000 1.303 237 Y HN 0.542 nan 8.280 nan 0.000 0.576 238 N N 0.814 119.003 118.700 -0.851 0.000 3.355 238 N HA 0.051 4.791 4.740 0.000 0.000 0.238 238 N C -0.222 174.895 175.510 -0.656 0.000 1.466 238 N CA -0.425 52.292 53.050 -0.555 0.000 0.882 238 N CB 0.405 38.735 38.487 -0.261 0.000 1.406 238 N HN 0.554 nan 8.380 nan 0.000 0.500 239 E N -0.668 119.331 120.200 -0.335 0.000 2.153 239 E HA -0.201 4.149 4.350 0.000 0.000 0.194 239 E C 0.085 176.610 176.600 -0.124 0.000 0.988 239 E CA 1.498 57.776 56.400 -0.202 0.000 0.811 239 E CB -0.086 29.546 29.700 -0.113 0.000 0.746 239 E HN 0.549 nan 8.360 nan 0.000 0.466 240 D N 0.505 120.823 120.400 -0.136 0.000 2.092 240 D HA -0.180 4.460 4.640 0.000 0.000 0.193 240 D C 1.898 178.150 176.300 -0.080 0.000 0.994 240 D CA 0.949 54.899 54.000 -0.083 0.000 0.828 240 D CB -0.129 40.620 40.800 -0.085 0.000 0.963 240 D HN 0.225 nan 8.370 nan 0.000 0.450 241 I N 0.345 120.809 120.570 -0.176 0.000 2.163 241 I HA -0.250 3.920 4.170 0.000 0.000 0.243 241 I C 2.267 178.359 176.117 -0.042 0.000 1.085 241 I CA 1.231 62.434 61.300 -0.163 0.000 1.347 241 I CB -1.291 36.481 38.000 -0.378 0.000 1.044 241 I HN 0.168 nan 8.210 nan 0.000 0.408 242 H N 1.721 120.686 119.070 -0.174 0.000 2.252 242 H HA -0.197 4.359 4.556 0.000 0.000 0.292 242 H C 2.503 177.899 175.328 0.114 0.000 1.082 242 H CA 2.503 58.559 56.048 0.014 0.000 1.229 242 H CB 0.025 29.795 29.762 0.014 0.000 1.353 242 H HN 0.187 nan 8.280 nan 0.000 0.488 243 R N -0.129 120.506 120.500 0.226 0.000 2.091 243 R HA -0.098 4.242 4.340 0.000 0.000 0.238 243 R C 2.587 178.988 176.300 0.168 0.000 1.136 243 R CA 1.021 57.234 56.100 0.188 0.000 0.959 243 R CB -0.422 29.944 30.300 0.111 0.000 0.856 243 R HN 0.395 nan 8.270 nan 0.000 0.437 244 A N 1.671 124.554 122.820 0.104 0.000 1.972 244 A HA -0.061 4.259 4.320 0.000 0.000 0.219 244 A C 2.435 180.080 177.584 0.102 0.000 1.169 244 A CA 1.463 53.555 52.037 0.092 0.000 0.635 244 A CB -0.547 18.489 19.000 0.060 0.000 0.810 244 A HN 0.395 nan 8.150 nan 0.000 0.446 245 A N -1.250 121.612 122.820 0.070 0.000 1.986 245 A HA -0.059 4.261 4.320 0.000 0.000 0.220 245 A C 1.663 179.181 177.584 -0.110 0.000 1.171 245 A CA 1.463 53.488 52.037 -0.020 0.000 0.640 245 A CB -0.685 18.195 19.000 -0.200 0.000 0.811 245 A HN 0.519 nan 8.150 nan 0.000 0.451 246 F N -0.241 119.737 119.950 0.046 0.000 2.727 246 F HA 0.406 4.934 4.527 0.001 0.000 0.302 246 F C 1.413 177.249 175.800 0.061 0.000 1.097 246 F CA -0.039 57.996 58.000 0.057 0.000 1.330 246 F CB 0.007 38.992 39.000 -0.024 0.000 1.084 246 F HN 0.171 nan 8.300 nan 0.000 0.578 247 A N 1.850 124.783 122.820 0.189 0.000 2.492 247 A HA 0.437 4.757 4.320 0.000 0.000 0.254 247 A C -0.303 177.353 177.584 0.119 0.000 1.091 247 A CA 0.183 52.303 52.037 0.139 0.000 0.768 247 A CB -0.155 18.909 19.000 0.106 0.000 1.028 247 A HN 0.329 nan 8.150 nan 0.000 0.498 248 L N 5.063 126.356 121.223 0.117 0.000 2.385 248 L HA 0.445 4.785 4.340 0.000 0.000 0.273 248 L C -1.992 174.924 176.870 0.076 0.000 0.990 248 L CA -2.080 52.826 54.840 0.110 0.000 0.821 248 L CB 2.467 44.618 42.059 0.154 0.000 1.279 248 L HN 0.575 nan 8.230 nan 0.000 0.412 249 P HA 0.031 nan 4.420 nan 0.000 0.270 249 P C 0.142 177.445 177.300 0.005 0.000 1.223 249 P CA -0.388 62.727 63.100 0.024 0.000 0.785 249 P CB 1.296 33.004 31.700 0.012 0.000 0.923 250 K N 2.081 122.480 120.400 -0.003 0.000 2.052 250 K HA -0.267 4.054 4.320 0.000 0.000 0.215 250 K C 1.965 178.539 176.600 -0.044 0.000 1.053 250 K CA 2.368 58.647 56.287 -0.013 0.000 0.934 250 K CB -0.377 32.115 32.500 -0.014 0.000 0.717 250 K HN 0.551 nan 8.250 nan 0.000 0.450 251 N N 0.964 119.620 118.700 -0.073 0.000 2.069 251 N HA -0.234 4.506 4.740 0.000 0.000 0.191 251 N C 1.964 177.349 175.510 -0.207 0.000 1.031 251 N CA 1.855 54.828 53.050 -0.129 0.000 0.852 251 N CB -0.661 37.738 38.487 -0.146 0.000 1.018 251 N HN 0.296 nan 8.380 nan 0.000 0.423 252 L N 0.529 121.620 121.223 -0.221 0.000 2.141 252 L HA -0.077 4.264 4.340 0.000 0.000 0.209 252 L C 2.852 179.583 176.870 -0.231 0.000 1.094 252 L CA 0.912 55.515 54.840 -0.396 0.000 0.763 252 L CB -0.402 41.524 42.059 -0.223 0.000 0.908 252 L HN 0.229 nan 8.230 nan 0.000 0.437 253 Q N -0.123 119.659 119.800 -0.029 0.000 2.084 253 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 253 Q C 2.016 178.040 176.000 0.040 0.000 0.978 253 Q CA 1.803 57.651 55.803 0.074 0.000 0.844 253 Q CB -0.070 28.706 28.738 0.063 0.000 0.898 253 Q HN 0.533 nan 8.270 nan 0.000 0.426 254 E N 0.653 120.834 120.200 -0.032 0.000 2.031 254 E HA -0.165 4.185 4.350 0.000 0.000 0.193 254 E C 1.980 178.554 176.600 -0.042 0.000 0.994 254 E CA 1.225 57.606 56.400 -0.032 0.000 0.800 254 E CB -0.145 29.521 29.700 -0.056 0.000 0.752 254 E HN 0.129 nan 8.360 nan 0.000 0.447 255 V N -0.260 119.561 119.914 -0.155 0.000 2.594 255 V HA -0.159 3.962 4.120 0.000 0.000 0.253 255 V C 1.314 177.413 176.094 0.009 0.000 1.069 255 V CA 1.565 63.768 62.300 -0.161 0.000 1.082 255 V CB -0.449 31.147 31.823 -0.379 0.000 0.680 255 V HN 0.350 nan 8.190 nan 0.000 0.469 256 F N 0.968 120.946 119.950 0.047 0.000 2.749 256 F HA 0.202 4.728 4.527 -0.000 0.000 0.300 256 F C 2.147 177.974 175.800 0.045 0.000 1.103 256 F CA 0.318 58.348 58.000 0.049 0.000 1.342 256 F CB -0.792 38.236 39.000 0.046 0.000 1.098 256 F HN 0.296 nan 8.300 nan 0.000 0.586 257 K N -0.031 120.489 120.400 0.200 0.000 2.242 257 K HA -0.222 4.098 4.320 0.000 0.000 0.206 257 K C 0.425 177.092 176.600 0.111 0.000 1.045 257 K CA 2.202 58.568 56.287 0.131 0.000 0.930 257 K CB -0.330 32.220 32.500 0.082 0.000 0.726 257 K HN 0.154 nan 8.250 nan 0.000 0.462 258 D N -0.019 120.450 120.400 0.115 0.000 2.398 258 D HA 0.064 4.704 4.640 0.000 0.000 0.210 258 D C 0.445 176.800 176.300 0.092 0.000 1.094 258 D CA 0.073 54.127 54.000 0.090 0.000 0.839 258 D CB 0.349 41.195 40.800 0.076 0.000 0.963 258 D HN 0.332 nan 8.370 nan 0.000 0.506 259 N N 0.182 118.950 118.700 0.112 0.000 2.197 259 N HA 0.140 4.880 4.740 0.000 0.000 0.201 259 N C 0.330 175.874 175.510 0.057 0.000 1.148 259 N CA -0.007 53.091 53.050 0.080 0.000 0.883 259 N CB 1.901 40.434 38.487 0.077 0.000 1.012 259 N HN 0.164 nan 8.380 nan 0.000 0.507 260 I N 1.711 122.331 120.570 0.083 0.000 2.321 260 I HA 0.181 4.351 4.170 0.000 0.000 0.291 260 I C -0.149 176.018 176.117 0.084 0.000 0.998 260 I CA -0.361 60.984 61.300 0.075 0.000 1.227 260 I CB 1.089 39.148 38.000 0.098 0.000 1.368 260 I HN -0.387 nan 8.210 nan 0.000 0.466 261 K N 5.339 125.789 120.400 0.085 0.000 2.316 261 K HA 0.544 4.864 4.320 0.000 0.000 0.267 261 K C -0.744 175.918 176.600 0.104 0.000 1.025 261 K CA -0.359 55.987 56.287 0.099 0.000 0.896 261 K CB 1.692 34.262 32.500 0.116 0.000 1.124 261 K HN 0.524 nan 8.250 nan 0.000 0.451 262 S N 0.000 115.773 115.700 0.122 0.000 2.498 262 S HA 0.000 4.470 4.470 0.000 0.000 0.327 262 S CA 0.000 58.319 58.200 0.199 0.000 1.107 262 S CB 0.000 63.330 63.200 0.216 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517