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 1tlj_1_B DATA FIRST_RESID 5 DATA SEQUENCE VWEELREKAL NKIYHDKEIG YLDPDILGFL LAFYRNRNDV YTQSSCSGRI DATA SEQUENCE TIVDAEMPWD RKNSTIIFKN HLRITEQDLE DVLSKNQVRR LWLIVQGPII DATA SEQUENCE HIYAKNIETG WDILKIAREA GFKHSGILAT NQKGVLVELR TGIRMVHLLR DATA SEQUENCE ESNTERVDKD KIKTLVNVCN EVLARGKQKM NLLKDLLS 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.135 176.094 0.069 0.000 1.182 5 V CA 0.000 62.330 62.300 0.050 0.000 1.235 5 V CB 0.000 31.838 31.823 0.025 0.000 1.184 6 W N 1.302 122.592 121.300 -0.017 0.000 2.348 6 W HA -0.190 4.470 4.660 -0.000 0.000 0.324 6 W C 1.761 178.269 176.519 -0.019 0.000 1.209 6 W CA 2.328 59.672 57.345 -0.002 0.000 1.275 6 W CB -0.207 29.267 29.460 0.023 0.000 1.175 6 W HN 0.443 nan 8.180 nan 0.000 0.461 7 E N 0.877 121.025 120.200 -0.086 0.000 2.233 7 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 7 E C 1.876 178.327 176.600 -0.249 0.000 1.004 7 E CA 2.173 58.457 56.400 -0.193 0.000 0.819 7 E CB -0.480 29.241 29.700 0.034 0.000 0.738 7 E HN 0.498 nan 8.360 nan 0.000 0.478 8 E N -0.867 119.216 120.200 -0.196 0.000 2.112 8 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 8 E C 1.890 178.308 176.600 -0.303 0.000 0.979 8 E CA 0.663 56.948 56.400 -0.191 0.000 0.814 8 E CB -0.110 29.520 29.700 -0.117 0.000 0.762 8 E HN 0.200 nan 8.360 nan 0.000 0.460 9 L N 1.492 122.472 121.223 -0.404 0.000 2.141 9 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 9 L C 2.330 178.657 176.870 -0.905 0.000 1.094 9 L CA 1.527 56.025 54.840 -0.569 0.000 0.763 9 L CB -0.327 41.424 42.059 -0.513 0.000 0.908 9 L HN -0.064 nan 8.230 nan 0.000 0.437 10 R N -0.742 119.193 120.500 -0.941 0.000 2.061 10 R HA -0.142 4.197 4.340 -0.000 0.000 0.230 10 R C 2.117 178.169 176.300 -0.414 0.000 1.140 10 R CA 1.420 57.042 56.100 -0.797 0.000 0.940 10 R CB -0.199 29.719 30.300 -0.638 0.000 0.839 10 R HN 0.286 nan 8.270 nan 0.000 0.429 11 E N 1.027 121.040 120.200 -0.313 0.000 2.065 11 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 11 E C 1.858 178.310 176.600 -0.246 0.000 1.016 11 E CA 1.651 57.922 56.400 -0.213 0.000 0.818 11 E CB -0.295 29.312 29.700 -0.156 0.000 0.749 11 E HN 0.349 nan 8.360 nan 0.000 0.453 12 K N 0.526 120.761 120.400 -0.276 0.000 2.059 12 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 12 K C 2.076 178.522 176.600 -0.257 0.000 1.050 12 K CA 1.804 57.940 56.287 -0.251 0.000 0.927 12 K CB -0.178 32.168 32.500 -0.257 0.000 0.714 12 K HN 0.103 nan 8.250 nan 0.000 0.447 13 A N 1.021 123.651 122.820 -0.318 0.000 1.873 13 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 13 A C 2.080 179.525 177.584 -0.231 0.000 1.186 13 A CA 1.452 53.359 52.037 -0.216 0.000 0.616 13 A CB -0.714 18.164 19.000 -0.204 0.000 0.823 13 A HN 0.415 nan 8.150 nan 0.000 0.442 14 L N 0.514 121.519 121.223 -0.364 0.000 2.012 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 14 L C 1.891 178.349 176.870 -0.688 0.000 1.073 14 L CA 2.641 57.003 54.840 -0.797 0.000 0.748 14 L CB -1.031 40.531 42.059 -0.830 0.000 0.891 14 L HN 0.417 nan 8.230 nan 0.000 0.431 15 N N -0.420 118.063 118.700 -0.362 0.000 2.043 15 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 15 N C 1.730 177.161 175.510 -0.132 0.000 1.037 15 N CA 1.377 54.335 53.050 -0.152 0.000 0.851 15 N CB -0.152 38.254 38.487 -0.136 0.000 1.027 15 N HN 0.194 nan 8.380 nan 0.000 0.422 16 K N 0.554 120.854 120.400 -0.168 0.000 2.144 16 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 16 K C 1.939 178.497 176.600 -0.070 0.000 1.047 16 K CA 1.138 57.363 56.287 -0.103 0.000 0.927 16 K CB -0.658 31.783 32.500 -0.098 0.000 0.716 16 K HN 0.414 nan 8.250 nan 0.000 0.454 17 I N -0.556 119.910 120.570 -0.174 0.000 2.286 17 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 17 I C 2.088 178.161 176.117 -0.074 0.000 1.104 17 I CA 1.008 62.208 61.300 -0.166 0.000 1.397 17 I CB -0.455 37.366 38.000 -0.299 0.000 1.072 17 I HN 0.003 nan 8.210 nan 0.000 0.417 18 Y N 0.691 120.984 120.300 -0.011 0.000 2.181 18 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 18 Y C 2.642 178.533 175.900 -0.015 0.000 1.146 18 Y CA 1.368 59.465 58.100 -0.004 0.000 1.164 18 Y CB -1.102 37.385 38.460 0.044 0.000 0.982 18 Y HN 0.235 nan 8.280 nan 0.000 0.515 19 H N -1.664 117.453 119.070 0.077 0.000 2.525 19 H HA 0.054 4.610 4.556 0.000 0.000 0.275 19 H C 0.186 175.505 175.328 -0.015 0.000 0.984 19 H CA 0.510 56.570 56.048 0.021 0.000 1.264 19 H CB -0.104 29.665 29.762 0.012 0.000 1.432 19 H HN 0.045 nan 8.280 nan 0.000 0.549 20 D N 0.769 121.217 120.400 0.080 0.000 2.402 20 D HA 0.039 4.678 4.640 -0.000 0.000 0.235 20 D C 0.590 176.858 176.300 -0.053 0.000 1.226 20 D CA 0.025 54.034 54.000 0.016 0.000 0.918 20 D CB 0.326 41.128 40.800 0.004 0.000 1.043 20 D HN 0.117 nan 8.370 nan 0.000 0.506 21 K N 1.839 122.187 120.400 -0.087 0.000 2.442 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.198 21 K C 1.269 177.683 176.600 -0.310 0.000 1.042 21 K CA 0.602 56.731 56.287 -0.264 0.000 0.958 21 K CB 0.437 32.800 32.500 -0.229 0.000 0.766 21 K HN 0.377 nan 8.250 nan 0.000 0.474 22 E N 0.799 120.951 120.200 -0.079 0.000 2.076 22 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 22 E C 1.959 178.549 176.600 -0.018 0.000 0.979 22 E CA 0.579 56.988 56.400 0.014 0.000 0.807 22 E CB -0.098 29.636 29.700 0.056 0.000 0.761 22 E HN 0.170 nan 8.360 nan 0.000 0.454 23 I N 0.998 121.545 120.570 -0.038 0.000 2.147 23 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 23 I C 2.294 178.381 176.117 -0.049 0.000 1.059 23 I CA 2.069 63.349 61.300 -0.033 0.000 1.320 23 I CB -1.649 36.332 38.000 -0.033 0.000 1.021 23 I HN 0.147 nan 8.210 nan 0.000 0.415 24 G N -1.540 107.197 108.800 -0.105 0.000 2.453 24 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 24 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 24 G C 1.473 176.359 174.900 -0.023 0.000 1.147 24 G CA 0.014 45.054 45.100 -0.100 0.000 0.802 24 G HN 0.243 nan 8.290 nan 0.000 0.535 25 Y N 0.251 120.560 120.300 0.015 0.000 2.373 25 Y HA 0.108 4.659 4.550 0.001 0.000 0.293 25 Y C 2.488 178.404 175.900 0.027 0.000 1.129 25 Y CA 0.131 58.243 58.100 0.019 0.000 1.226 25 Y CB -0.235 38.235 38.460 0.018 0.000 1.000 25 Y HN 0.060 nan 8.280 nan 0.000 0.549 26 L N -0.850 120.475 121.223 0.171 0.000 2.102 26 L HA 0.005 4.345 4.340 -0.000 0.000 0.202 26 L C 0.315 177.236 176.870 0.086 0.000 1.076 26 L CA 1.371 56.296 54.840 0.141 0.000 0.761 26 L CB -0.133 41.997 42.059 0.119 0.000 0.921 26 L HN -0.033 nan 8.230 nan 0.000 0.444 27 D N -0.847 119.522 120.400 -0.051 0.000 2.405 27 D HA 0.184 4.824 4.640 -0.000 0.000 0.264 27 D C -2.003 174.261 176.300 -0.061 0.000 1.240 27 D CA -1.863 52.023 54.000 -0.190 0.000 0.893 27 D CB 1.335 41.835 40.800 -0.500 0.000 1.198 27 D HN -0.077 nan 8.370 nan 0.000 0.514 28 P HA -0.042 nan 4.420 nan 0.000 0.218 28 P C 0.665 177.983 177.300 0.029 0.000 1.152 28 P CA 0.540 63.655 63.100 0.025 0.000 0.826 28 P CB 0.588 32.321 31.700 0.056 0.000 0.790 29 D N -0.388 120.031 120.400 0.031 0.000 2.354 29 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 29 D C 1.671 178.002 176.300 0.053 0.000 0.970 29 D CA 0.603 54.627 54.000 0.041 0.000 0.905 29 D CB -0.408 40.417 40.800 0.042 0.000 0.903 29 D HN 0.188 nan 8.370 nan 0.000 0.508 30 I N 0.062 120.659 120.570 0.045 0.000 2.852 30 I HA -0.050 4.120 4.170 -0.000 0.000 0.264 30 I C 1.947 178.155 176.117 0.152 0.000 1.179 30 I CA 0.441 61.800 61.300 0.098 0.000 1.480 30 I CB 0.024 38.059 38.000 0.059 0.000 1.111 30 I HN -0.115 nan 8.210 nan 0.000 0.441 31 L N 0.296 121.578 121.223 0.098 0.000 1.978 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 31 L C 2.613 179.563 176.870 0.133 0.000 1.075 31 L CA 1.844 56.743 54.840 0.098 0.000 0.767 31 L CB -1.901 40.191 42.059 0.056 0.000 0.890 31 L HN 0.370 nan 8.230 nan 0.000 0.434 32 G N -0.155 108.723 108.800 0.129 0.000 2.672 32 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.218 32 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.218 32 G C 1.388 176.392 174.900 0.173 0.000 1.238 32 G CA 1.303 46.484 45.100 0.134 0.000 0.791 32 G HN 0.240 nan 8.290 nan 0.000 0.606 33 F N 1.451 121.420 119.950 0.033 0.000 2.032 33 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 33 F C 2.776 178.616 175.800 0.066 0.000 1.125 33 F CA 1.830 59.834 58.000 0.007 0.000 1.202 33 F CB -0.849 38.187 39.000 0.061 0.000 0.958 33 F HN 0.086 nan 8.300 nan 0.000 0.491 34 L N -0.783 120.573 121.223 0.221 0.000 2.010 34 L HA -0.323 4.017 4.340 -0.000 0.000 0.219 34 L C 2.509 179.539 176.870 0.267 0.000 1.077 34 L CA 1.317 56.311 54.840 0.257 0.000 0.773 34 L CB -1.030 41.176 42.059 0.245 0.000 0.892 34 L HN 0.224 nan 8.230 nan 0.000 0.436 35 L N -0.135 121.193 121.223 0.176 0.000 2.013 35 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 35 L C 2.806 179.767 176.870 0.152 0.000 1.073 35 L CA 2.137 57.084 54.840 0.178 0.000 0.753 35 L CB -1.178 40.950 42.059 0.115 0.000 0.890 35 L HN 0.245 nan 8.230 nan 0.000 0.432 36 A N -1.174 121.628 122.820 -0.030 0.000 1.971 36 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 36 A C 2.184 179.620 177.584 -0.246 0.000 1.182 36 A CA 2.208 54.134 52.037 -0.185 0.000 0.649 36 A CB -1.049 17.731 19.000 -0.367 0.000 0.818 36 A HN 0.376 nan 8.150 nan 0.000 0.458 37 F N -1.537 118.301 119.950 -0.186 0.000 2.075 37 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 37 F C 2.295 177.995 175.800 -0.168 0.000 1.113 37 F CA 1.786 59.629 58.000 -0.263 0.000 1.218 37 F CB -0.994 37.745 39.000 -0.435 0.000 0.984 37 F HN 0.332 nan 8.300 nan 0.000 0.472 38 Y N 0.048 120.421 120.300 0.123 0.000 2.163 38 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 38 Y C 2.156 178.092 175.900 0.060 0.000 1.136 38 Y CA 1.204 59.355 58.100 0.085 0.000 1.147 38 Y CB -0.760 37.727 38.460 0.045 0.000 0.987 38 Y HN -0.035 nan 8.280 nan 0.000 0.509 39 R N 1.034 121.667 120.500 0.221 0.000 2.526 39 R HA 0.044 4.383 4.340 -0.000 0.000 0.223 39 R C -0.344 175.997 176.300 0.068 0.000 1.250 39 R CA 1.057 57.233 56.100 0.126 0.000 1.227 39 R CB -0.892 29.468 30.300 0.100 0.000 1.109 39 R HN 0.483 nan 8.270 nan 0.000 0.499 40 N N -1.604 117.134 118.700 0.063 0.000 1.893 40 N HA 0.104 4.843 4.740 -0.000 0.000 0.232 40 N C 0.805 176.341 175.510 0.043 0.000 1.392 40 N CA -0.331 52.735 53.050 0.027 0.000 0.801 40 N CB 0.576 39.044 38.487 -0.031 0.000 1.084 40 N HN 0.031 nan 8.380 nan 0.000 0.479 41 R N 0.681 121.223 120.500 0.070 0.000 2.502 41 R HA 0.234 4.574 4.340 -0.000 0.000 0.174 41 R C 0.412 176.779 176.300 0.111 0.000 1.201 41 R CA 1.049 57.198 56.100 0.080 0.000 1.151 41 R CB 0.298 30.648 30.300 0.083 0.000 1.202 41 R HN 0.174 nan 8.270 nan 0.000 0.509 42 N N 0.357 119.146 118.700 0.148 0.000 2.984 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.227 42 N C -0.664 175.043 175.510 0.329 0.000 0.903 42 N CA 1.778 54.954 53.050 0.210 0.000 0.995 42 N CB -1.678 36.910 38.487 0.168 0.000 1.065 42 N HN 0.429 nan 8.380 nan 0.000 0.585 43 D N 0.304 120.862 120.400 0.262 0.000 2.369 43 D HA 0.308 4.948 4.640 -0.000 0.000 0.211 43 D C 1.096 177.620 176.300 0.373 0.000 1.077 43 D CA 0.662 54.807 54.000 0.242 0.000 0.842 43 D CB 0.440 41.264 40.800 0.042 0.000 0.947 43 D HN 0.470 nan 8.370 nan 0.000 0.509 44 V N -2.294 117.852 119.914 0.388 0.000 3.159 44 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 44 V C -1.518 174.637 176.094 0.102 0.000 1.190 44 V CA -1.515 60.960 62.300 0.291 0.000 1.037 44 V CB 1.643 33.439 31.823 -0.045 0.000 1.060 44 V HN 0.203 nan 8.190 nan 0.000 0.437 45 Y N -1.015 119.209 120.300 -0.127 0.000 2.571 45 Y HA 0.863 5.413 4.550 -0.000 0.000 0.341 45 Y C -0.092 175.663 175.900 -0.241 0.000 1.076 45 Y CA -0.383 57.501 58.100 -0.359 0.000 1.029 45 Y CB 1.107 39.459 38.460 -0.180 0.000 1.308 45 Y HN 1.070 nan 8.280 nan 0.000 0.461 46 T N -0.029 114.522 114.554 -0.006 0.000 2.882 46 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 46 T C -0.356 174.482 174.700 0.229 0.000 1.014 46 T CA -0.083 62.033 62.100 0.028 0.000 1.049 46 T CB 1.843 70.766 68.868 0.090 0.000 1.001 46 T HN 0.880 nan 8.240 nan 0.000 0.525 47 Q N 0.468 120.336 119.800 0.112 0.000 2.882 47 Q HA 0.533 4.873 4.340 -0.000 0.000 0.315 47 Q C -0.613 175.431 176.000 0.073 0.000 1.004 47 Q CA -0.470 55.419 55.803 0.143 0.000 0.777 47 Q CB 1.697 30.509 28.738 0.122 0.000 1.506 47 Q HN 1.047 nan 8.270 nan 0.000 0.489 48 S N 0.165 115.873 115.700 0.013 0.000 2.643 48 S HA 0.268 4.738 4.470 -0.000 0.000 0.310 48 S C -0.311 174.331 174.600 0.070 0.000 1.253 48 S CA 0.119 58.312 58.200 -0.011 0.000 1.047 48 S CB -0.180 62.947 63.200 -0.121 0.000 0.767 48 S HN 0.487 nan 8.310 nan 0.000 0.498 49 S N 1.349 117.107 115.700 0.096 0.000 2.579 49 S HA 0.711 5.181 4.470 -0.000 0.000 0.272 49 S C -1.151 173.515 174.600 0.109 0.000 1.141 49 S CA -0.705 57.585 58.200 0.149 0.000 0.843 49 S CB 1.796 65.094 63.200 0.163 0.000 1.122 49 S HN 1.117 nan 8.310 nan 0.000 0.468 50 C N 2.124 121.500 119.300 0.127 0.000 2.608 50 C HA 0.627 5.087 4.460 -0.000 0.000 0.325 50 C C 1.202 176.252 174.990 0.100 0.000 1.147 50 C CA -0.366 58.708 59.018 0.094 0.000 1.359 50 C CB 0.865 28.704 27.740 0.165 0.000 1.912 50 C HN 1.018 nan 8.230 nan 0.000 0.466 51 S N 2.885 118.617 115.700 0.053 0.000 2.671 51 S HA 0.516 4.986 4.470 -0.000 0.000 0.220 51 S C 0.630 175.292 174.600 0.103 0.000 0.951 51 S CA 0.553 58.792 58.200 0.064 0.000 0.932 51 S CB -0.376 62.843 63.200 0.032 0.000 0.777 51 S HN 2.420 nan 8.310 nan 0.000 0.508 52 G N 1.329 110.229 108.800 0.166 0.000 2.742 52 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 52 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 52 G C -0.932 174.125 174.900 0.262 0.000 1.220 52 G CA -0.755 44.447 45.100 0.170 0.000 0.783 52 G HN 0.823 nan 8.290 nan 0.000 0.646 53 R N 0.570 121.170 120.500 0.168 0.000 2.774 53 R HA 0.847 5.187 4.340 -0.000 0.000 0.272 53 R C -0.911 175.420 176.300 0.052 0.000 1.000 53 R CA -1.260 54.874 56.100 0.056 0.000 0.906 53 R CB 1.685 31.900 30.300 -0.142 0.000 1.227 53 R HN 0.476 nan 8.270 nan 0.000 0.468 54 I N 1.883 122.492 120.570 0.065 0.000 2.377 54 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 54 I C -0.577 175.676 176.117 0.228 0.000 0.987 54 I CA -0.573 60.813 61.300 0.144 0.000 1.185 54 I CB 2.289 40.408 38.000 0.198 0.000 1.341 54 I HN 0.825 nan 8.210 nan 0.000 0.455 55 T N 4.679 119.349 114.554 0.193 0.000 2.916 55 T HA 0.666 5.016 4.350 -0.000 0.000 0.305 55 T C -0.564 174.249 174.700 0.189 0.000 1.119 55 T CA -0.698 61.543 62.100 0.235 0.000 1.008 55 T CB 2.144 71.090 68.868 0.130 0.000 1.129 55 T HN 0.249 nan 8.240 nan 0.000 0.480 56 I N 2.195 122.896 120.570 0.218 0.000 2.465 56 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 56 I C -0.477 175.727 176.117 0.145 0.000 1.014 56 I CA -1.333 60.047 61.300 0.134 0.000 1.093 56 I CB 2.073 40.113 38.000 0.067 0.000 1.267 56 I HN 0.688 nan 8.210 nan 0.000 0.431 57 V N 1.780 121.786 119.914 0.152 0.000 2.876 57 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 57 V C -1.007 175.176 176.094 0.149 0.000 1.085 57 V CA -0.654 61.729 62.300 0.139 0.000 0.945 57 V CB 2.240 34.140 31.823 0.129 0.000 1.017 57 V HN 0.709 nan 8.190 nan 0.000 0.428 58 D N 2.761 123.221 120.400 0.099 0.000 2.317 58 D HA 0.765 5.405 4.640 -0.000 0.000 0.234 58 D C -0.176 176.181 176.300 0.095 0.000 1.112 58 D CA 0.687 54.733 54.000 0.077 0.000 0.840 58 D CB 1.484 42.308 40.800 0.040 0.000 1.078 58 D HN 1.347 nan 8.370 nan 0.000 0.486 59 A N 3.437 126.345 122.820 0.146 0.000 2.515 59 A HA 0.299 4.619 4.320 -0.000 0.000 0.292 59 A C 0.489 178.178 177.584 0.176 0.000 1.065 59 A CA -0.453 51.651 52.037 0.111 0.000 0.641 59 A CB 0.997 20.024 19.000 0.045 0.000 1.306 59 A HN 0.418 nan 8.150 nan 0.000 0.441 60 E N 0.316 120.550 120.200 0.057 0.000 2.008 60 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 60 E C 0.400 177.058 176.600 0.098 0.000 0.986 60 E CA 1.701 58.137 56.400 0.060 0.000 0.807 60 E CB -0.029 29.648 29.700 -0.039 0.000 0.766 60 E HN 0.547 nan 8.360 nan 0.000 0.450 61 M N 0.851 120.240 119.600 -0.351 0.000 2.393 61 M HA 0.244 4.723 4.480 -0.000 0.000 0.316 61 M C -1.971 173.564 176.300 -1.276 0.000 1.087 61 M CA -2.442 52.204 55.300 -1.091 0.000 0.937 61 M CB 1.433 32.990 32.600 -1.739 0.000 1.668 61 M HN -0.097 nan 8.290 nan 0.000 0.438 62 P HA -0.154 nan 4.420 nan 0.000 0.220 62 P C 0.756 177.829 177.300 -0.378 0.000 1.144 62 P CA 1.900 64.460 63.100 -0.900 0.000 0.800 62 P CB -0.140 31.052 31.700 -0.847 0.000 0.772 63 W N -0.674 120.474 121.300 -0.254 0.000 3.197 63 W HA 0.308 4.968 4.660 -0.000 0.000 0.274 63 W C -0.322 176.149 176.519 -0.080 0.000 1.297 63 W CA -0.629 56.636 57.345 -0.134 0.000 1.662 63 W CB -1.303 28.085 29.460 -0.120 0.000 1.106 63 W HN -0.287 nan 8.180 nan 0.000 0.663 64 D N 3.087 123.292 120.400 -0.325 0.000 2.520 64 D HA -0.092 4.547 4.640 -0.000 0.000 0.243 64 D C 1.839 178.120 176.300 -0.030 0.000 1.160 64 D CA 0.403 54.306 54.000 -0.160 0.000 0.877 64 D CB 0.719 41.384 40.800 -0.226 0.000 1.150 64 D HN 0.246 nan 8.370 nan 0.000 0.494 65 R N 2.280 122.795 120.500 0.026 0.000 2.080 65 R HA 0.022 4.362 4.340 -0.000 0.000 0.222 65 R C 0.322 176.632 176.300 0.017 0.000 1.107 65 R CA 0.556 56.676 56.100 0.033 0.000 0.980 65 R CB -0.335 29.994 30.300 0.049 0.000 0.879 65 R HN 0.045 nan 8.270 nan 0.000 0.439 66 K N 1.293 121.701 120.400 0.013 0.000 2.087 66 K HA 0.206 4.526 4.320 -0.000 0.000 0.255 66 K C -0.047 176.551 176.600 -0.003 0.000 0.988 66 K CA -0.130 56.162 56.287 0.009 0.000 0.915 66 K CB 0.545 33.052 32.500 0.013 0.000 1.043 66 K HN 0.164 nan 8.250 nan 0.000 0.457 67 N N -1.306 117.396 118.700 0.002 0.000 2.732 67 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 67 N C -1.136 174.376 175.510 0.003 0.000 1.097 67 N CA 1.427 54.478 53.050 0.002 0.000 0.812 67 N CB -1.603 36.883 38.487 -0.002 0.000 1.148 67 N HN 0.566 nan 8.380 nan 0.000 0.572 68 S N -1.838 113.864 115.700 0.003 0.000 2.475 68 S HA 0.736 5.206 4.470 -0.000 0.000 0.298 68 S C -0.047 174.566 174.600 0.022 0.000 1.119 68 S CA -0.507 57.699 58.200 0.011 0.000 1.085 68 S CB 2.619 65.818 63.200 -0.002 0.000 1.028 68 S HN 0.075 nan 8.310 nan 0.000 0.489 69 T N 3.261 117.834 114.554 0.032 0.000 2.848 69 T HA 0.437 4.786 4.350 -0.000 0.000 0.285 69 T C -0.205 174.523 174.700 0.047 0.000 0.995 69 T CA -0.537 61.583 62.100 0.033 0.000 0.970 69 T CB 0.697 69.582 68.868 0.029 0.000 0.976 69 T HN 0.681 nan 8.240 nan 0.000 0.441 70 I N 4.579 125.176 120.570 0.044 0.000 2.278 70 I HA 0.203 4.373 4.170 -0.000 0.000 0.296 70 I C 1.300 177.455 176.117 0.064 0.000 1.121 70 I CA -0.106 61.229 61.300 0.058 0.000 1.267 70 I CB 0.371 38.397 38.000 0.043 0.000 1.447 70 I HN 0.711 nan 8.210 nan 0.000 0.509 71 I N 5.382 126.006 120.570 0.089 0.000 2.546 71 I HA -0.111 4.059 4.170 -0.000 0.000 0.255 71 I C 0.502 176.722 176.117 0.171 0.000 1.163 71 I CA 1.168 62.530 61.300 0.102 0.000 1.457 71 I CB 0.007 38.063 38.000 0.093 0.000 1.092 71 I HN 0.398 nan 8.210 nan 0.000 0.434 72 F N 0.943 120.893 119.950 0.000 0.000 2.631 72 F HA 0.586 5.112 4.527 -0.001 0.000 0.308 72 F C -0.847 174.942 175.800 -0.020 0.000 1.097 72 F CA -1.000 56.995 58.000 -0.009 0.000 0.952 72 F CB 1.485 40.479 39.000 -0.010 0.000 1.307 72 F HN -0.285 nan 8.300 nan 0.000 0.450 73 K N 4.171 124.142 120.400 -0.716 0.000 2.592 73 K HA 0.434 4.754 4.320 -0.000 0.000 0.259 73 K C -2.448 173.755 176.600 -0.663 0.000 0.937 73 K CA -0.552 55.487 56.287 -0.413 0.000 0.874 73 K CB 1.482 33.857 32.500 -0.208 0.000 1.339 73 K HN 0.915 nan 8.250 nan 0.000 0.425 74 N N 0.784 119.240 118.700 -0.406 0.000 2.961 74 N HA 0.343 5.083 4.740 -0.000 0.000 0.245 74 N C -0.761 174.610 175.510 -0.233 0.000 1.404 74 N CA -0.584 52.286 53.050 -0.299 0.000 0.880 74 N CB 1.221 39.597 38.487 -0.185 0.000 1.461 74 N HN 0.636 nan 8.380 nan 0.000 0.510 75 H N 1.131 120.222 119.070 0.034 0.000 2.827 75 H HA 0.303 4.858 4.556 -0.000 0.000 0.269 75 H C 0.681 176.045 175.328 0.060 0.000 1.031 75 H CA 0.306 56.387 56.048 0.055 0.000 1.202 75 H CB 1.027 30.818 29.762 0.049 0.000 1.511 75 H HN 0.337 nan 8.280 nan 0.000 0.517 76 L N 0.152 121.472 121.223 0.161 0.000 2.435 76 L HA 0.199 4.539 4.340 -0.000 0.000 0.195 76 L C 0.746 177.678 176.870 0.103 0.000 1.072 76 L CA 0.306 55.218 54.840 0.119 0.000 0.833 76 L CB 0.422 42.541 42.059 0.100 0.000 1.081 76 L HN 0.056 nan 8.230 nan 0.000 0.485 77 R N -0.545 120.025 120.500 0.117 0.000 2.752 77 R HA 0.565 4.904 4.340 -0.000 0.000 0.277 77 R C -1.889 174.525 176.300 0.190 0.000 1.024 77 R CA -0.745 55.428 56.100 0.120 0.000 0.866 77 R CB 1.579 31.929 30.300 0.083 0.000 1.278 77 R HN -0.105 nan 8.270 nan 0.000 0.473 78 I N 0.949 121.596 120.570 0.128 0.000 2.608 78 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 78 I C -0.981 175.149 176.117 0.021 0.000 1.049 78 I CA -0.073 61.278 61.300 0.083 0.000 1.063 78 I CB 2.531 40.466 38.000 -0.108 0.000 1.248 78 I HN 0.913 nan 8.210 nan 0.000 0.424 79 T N 1.377 115.938 114.554 0.011 0.000 2.916 79 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 79 T C 0.586 175.264 174.700 -0.038 0.000 1.064 79 T CA -0.570 61.530 62.100 -0.000 0.000 1.011 79 T CB 1.534 70.420 68.868 0.030 0.000 1.152 79 T HN 0.666 nan 8.240 nan 0.000 0.510 80 E N -0.085 120.095 120.200 -0.032 0.000 2.153 80 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 80 E C 1.879 178.457 176.600 -0.036 0.000 0.988 80 E CA 1.011 57.385 56.400 -0.044 0.000 0.811 80 E CB -0.034 29.646 29.700 -0.033 0.000 0.746 80 E HN 0.627 nan 8.360 nan 0.000 0.466 81 Q N 1.445 121.237 119.800 -0.013 0.000 2.050 81 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 81 Q C 1.544 177.544 176.000 0.001 0.000 0.980 81 Q CA 1.739 57.541 55.803 -0.002 0.000 0.840 81 Q CB -0.201 28.545 28.738 0.014 0.000 0.898 81 Q HN 0.205 nan 8.270 nan 0.000 0.424 82 D N -0.213 120.196 120.400 0.016 0.000 2.106 82 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 82 D C 1.821 178.087 176.300 -0.057 0.000 0.997 82 D CA 1.201 55.224 54.000 0.038 0.000 0.834 82 D CB -0.353 40.499 40.800 0.086 0.000 0.956 82 D HN 0.227 nan 8.370 nan 0.000 0.448 83 L N 1.494 122.639 121.223 -0.131 0.000 2.043 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 83 L C 2.090 178.905 176.870 -0.092 0.000 1.075 83 L CA 1.692 56.439 54.840 -0.156 0.000 0.752 83 L CB -0.746 41.216 42.059 -0.161 0.000 0.891 83 L HN 0.052 nan 8.230 nan 0.000 0.432 84 E N -0.887 119.277 120.200 -0.060 0.000 2.015 84 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 84 E C 1.821 178.405 176.600 -0.026 0.000 0.991 84 E CA 1.240 57.615 56.400 -0.041 0.000 0.802 84 E CB -0.220 29.463 29.700 -0.029 0.000 0.759 84 E HN 0.456 nan 8.360 nan 0.000 0.447 85 D N 0.524 120.918 120.400 -0.009 0.000 2.170 85 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 85 D C 2.056 178.361 176.300 0.008 0.000 1.004 85 D CA 1.160 55.166 54.000 0.009 0.000 0.860 85 D CB -0.451 40.368 40.800 0.033 0.000 0.931 85 D HN 0.042 nan 8.370 nan 0.000 0.448 86 V N 0.733 120.648 119.914 0.001 0.000 2.244 86 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 86 V C 2.735 178.817 176.094 -0.020 0.000 1.042 86 V CA 1.182 63.482 62.300 -0.001 0.000 1.006 86 V CB -0.641 31.169 31.823 -0.022 0.000 0.641 86 V HN 0.166 nan 8.190 nan 0.000 0.446 87 L N 1.214 122.412 121.223 -0.041 0.000 2.081 87 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 87 L C 2.050 178.902 176.870 -0.031 0.000 1.080 87 L CA 1.833 56.646 54.840 -0.045 0.000 0.754 87 L CB -0.669 41.357 42.059 -0.055 0.000 0.893 87 L HN 0.538 nan 8.230 nan 0.000 0.433 88 S N -0.714 114.972 115.700 -0.022 0.000 3.305 88 S HA 0.177 4.647 4.470 -0.000 0.000 0.248 88 S C 0.038 174.632 174.600 -0.010 0.000 1.288 88 S CA -0.266 57.925 58.200 -0.016 0.000 1.249 88 S CB -0.252 62.941 63.200 -0.011 0.000 1.116 88 S HN 0.225 nan 8.310 nan 0.000 0.465 89 K N 0.647 121.040 120.400 -0.012 0.000 2.466 89 K HA 0.514 4.834 4.320 -0.000 0.000 0.277 89 K C -1.700 174.893 176.600 -0.011 0.000 1.039 89 K CA -0.773 55.510 56.287 -0.007 0.000 0.904 89 K CB 1.188 33.688 32.500 0.000 0.000 1.506 89 K HN 0.175 nan 8.250 nan 0.000 0.441 90 N N 1.232 119.927 118.700 -0.008 0.000 2.444 90 N HA 0.187 4.927 4.740 -0.000 0.000 0.262 90 N C -1.533 173.970 175.510 -0.011 0.000 0.974 90 N CA -0.572 52.472 53.050 -0.011 0.000 0.933 90 N CB 0.840 39.322 38.487 -0.008 0.000 1.137 90 N HN 0.461 nan 8.380 nan 0.000 0.498 91 Q N 2.393 122.182 119.800 -0.018 0.000 2.230 91 Q HA 0.261 4.601 4.340 -0.000 0.000 0.248 91 Q C 0.107 176.098 176.000 -0.015 0.000 0.915 91 Q CA -0.691 55.101 55.803 -0.018 0.000 0.900 91 Q CB 1.860 30.578 28.738 -0.032 0.000 1.229 91 Q HN 0.426 nan 8.270 nan 0.000 0.439 92 V N 2.974 122.883 119.914 -0.008 0.000 2.446 92 V HA 0.007 4.127 4.120 -0.000 0.000 0.244 92 V C 0.928 177.017 176.094 -0.008 0.000 1.039 92 V CA 1.205 63.502 62.300 -0.005 0.000 1.045 92 V CB -0.009 31.815 31.823 0.002 0.000 0.681 92 V HN 0.871 nan 8.190 nan 0.000 0.459 93 R N -0.755 119.740 120.500 -0.008 0.000 2.721 93 R HA 0.528 4.868 4.340 -0.000 0.000 0.104 93 R C -0.169 176.105 176.300 -0.042 0.000 1.052 93 R CA -0.907 55.187 56.100 -0.010 0.000 0.852 93 R CB 0.288 30.598 30.300 0.016 0.000 0.799 93 R HN 0.154 nan 8.270 nan 0.000 0.373 94 R N 0.698 121.167 120.500 -0.051 0.000 2.668 94 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 94 R C -0.815 175.355 176.300 -0.215 0.000 0.976 94 R CA -0.567 55.414 56.100 -0.197 0.000 0.978 94 R CB 1.087 31.191 30.300 -0.327 0.000 1.133 94 R HN 0.214 nan 8.270 nan 0.000 0.484 95 L N 2.335 123.372 121.223 -0.309 0.000 2.276 95 L HA 0.353 4.693 4.340 -0.000 0.000 0.286 95 L C -0.990 175.707 176.870 -0.289 0.000 1.024 95 L CA -0.380 54.347 54.840 -0.189 0.000 0.826 95 L CB 0.703 42.686 42.059 -0.127 0.000 1.211 95 L HN 0.443 nan 8.230 nan 0.000 0.422 96 W N 4.925 126.221 121.300 -0.007 0.000 2.291 96 W HA 0.383 5.042 4.660 -0.000 0.000 0.312 96 W C -0.222 176.307 176.519 0.016 0.000 1.061 96 W CA -0.629 56.725 57.345 0.014 0.000 1.296 96 W CB 1.241 30.699 29.460 -0.003 0.000 1.223 96 W HN 0.212 nan 8.180 nan 0.000 0.421 97 L N 6.429 127.780 121.223 0.214 0.000 2.315 97 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 97 L C -0.639 176.332 176.870 0.169 0.000 1.089 97 L CA -0.464 54.436 54.840 0.100 0.000 0.833 97 L CB -0.338 41.693 42.059 -0.047 0.000 1.170 97 L HN 0.315 nan 8.230 nan 0.000 0.442 98 I N 5.857 126.508 120.570 0.135 0.000 2.436 98 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 98 I C -0.844 175.328 176.117 0.093 0.000 1.010 98 I CA -0.830 60.547 61.300 0.128 0.000 1.098 98 I CB 1.984 40.058 38.000 0.123 0.000 1.266 98 I HN 0.218 nan 8.210 nan 0.000 0.434 99 V N 5.633 125.595 119.914 0.079 0.000 2.540 99 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 99 V C -0.535 175.591 176.094 0.054 0.000 1.035 99 V CA -0.526 61.812 62.300 0.063 0.000 0.873 99 V CB 1.938 33.790 31.823 0.048 0.000 0.992 99 V HN 0.769 nan 8.190 nan 0.000 0.428 100 Q N 2.099 121.933 119.800 0.056 0.000 2.323 100 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 100 Q C 0.178 176.207 176.000 0.049 0.000 1.048 100 Q CA -0.376 55.456 55.803 0.048 0.000 0.792 100 Q CB 2.188 30.965 28.738 0.064 0.000 1.280 100 Q HN 0.915 nan 8.270 nan 0.000 0.441 101 G N 2.869 111.680 108.800 0.017 0.000 2.583 101 G HA2 0.315 4.274 3.960 -0.000 0.000 0.275 101 G HA3 0.315 4.274 3.960 -0.000 0.000 0.275 101 G C -2.312 172.626 174.900 0.063 0.000 1.342 101 G CA -0.781 44.324 45.100 0.009 0.000 1.030 101 G HN 0.587 nan 8.290 nan 0.000 0.520 102 P HA 0.319 nan 4.420 nan 0.000 0.274 102 P C -0.745 176.684 177.300 0.215 0.000 1.237 102 P CA 0.129 63.324 63.100 0.158 0.000 0.793 102 P CB 1.276 33.081 31.700 0.174 0.000 0.977 103 I N 2.054 122.734 120.570 0.182 0.000 2.534 103 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 103 I C -0.424 175.764 176.117 0.118 0.000 1.094 103 I CA -0.656 60.726 61.300 0.138 0.000 1.055 103 I CB 1.654 39.737 38.000 0.139 0.000 1.225 103 I HN 0.124 nan 8.210 nan 0.000 0.435 104 I N 5.292 125.870 120.570 0.013 0.000 2.406 104 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 104 I C -0.474 175.522 176.117 -0.203 0.000 0.999 104 I CA -0.294 61.011 61.300 0.008 0.000 1.124 104 I CB 1.290 39.326 38.000 0.061 0.000 1.289 104 I HN 0.416 nan 8.210 nan 0.000 0.441 105 H N 6.157 125.139 119.070 -0.146 0.000 2.467 105 H HA 0.678 5.234 4.556 -0.000 0.000 0.326 105 H C -0.679 174.424 175.328 -0.375 0.000 1.094 105 H CA -0.245 55.654 56.048 -0.249 0.000 1.253 105 H CB 1.282 30.920 29.762 -0.207 0.000 1.439 105 H HN 0.390 nan 8.280 nan 0.000 0.479 106 I N 3.097 123.413 120.570 -0.424 0.000 2.582 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 106 I C -1.087 174.683 176.117 -0.578 0.000 1.066 106 I CA -0.848 60.138 61.300 -0.522 0.000 1.053 106 I CB 1.800 39.442 38.000 -0.597 0.000 1.241 106 I HN 0.516 nan 8.210 nan 0.000 0.421 107 Y N 4.463 124.446 120.300 -0.528 0.000 2.353 107 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 107 Y C 0.561 176.309 175.900 -0.254 0.000 0.972 107 Y CA -0.413 57.392 58.100 -0.491 0.000 1.157 107 Y CB 1.609 39.486 38.460 -0.971 0.000 1.157 107 Y HN 0.554 nan 8.280 nan 0.000 0.495 108 A N 3.941 126.728 122.820 -0.054 0.000 2.295 108 A HA 0.396 4.716 4.320 -0.000 0.000 0.318 108 A C 1.317 178.747 177.584 -0.257 0.000 1.134 108 A CA -0.666 51.302 52.037 -0.115 0.000 0.827 108 A CB 0.979 19.854 19.000 -0.207 0.000 1.136 108 A HN 0.706 nan 8.150 nan 0.000 0.493 109 K N 0.920 120.969 120.400 -0.584 0.000 1.965 109 K HA -0.100 4.220 4.320 -0.000 0.000 0.214 109 K C 0.378 176.635 176.600 -0.571 0.000 1.046 109 K CA 1.744 57.348 56.287 -1.139 0.000 0.944 109 K CB -0.279 31.550 32.500 -1.118 0.000 0.726 109 K HN 0.943 nan 8.250 nan 0.000 0.441 110 N N -0.088 118.385 118.700 -0.379 0.000 2.335 110 N HA 0.027 4.766 4.740 -0.000 0.000 0.304 110 N C 0.916 176.303 175.510 -0.205 0.000 1.135 110 N CA -0.358 52.551 53.050 -0.235 0.000 0.817 110 N CB 1.280 39.660 38.487 -0.180 0.000 1.294 110 N HN -0.055 nan 8.380 nan 0.000 0.497 111 I N 0.789 121.259 120.570 -0.166 0.000 2.381 111 I HA -0.289 3.880 4.170 -0.000 0.000 0.255 111 I C 1.415 177.368 176.117 -0.274 0.000 1.140 111 I CA 1.789 62.947 61.300 -0.235 0.000 1.404 111 I CB -0.167 37.774 38.000 -0.098 0.000 1.075 111 I HN 0.581 nan 8.210 nan 0.000 0.433 112 E N -0.276 119.891 120.200 -0.055 0.000 2.107 112 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 112 E C 2.158 178.762 176.600 0.006 0.000 0.982 112 E CA 1.636 58.104 56.400 0.113 0.000 0.809 112 E CB -0.566 29.195 29.700 0.102 0.000 0.756 112 E HN 0.483 nan 8.360 nan 0.000 0.459 113 T N 0.011 114.502 114.554 -0.105 0.000 2.788 113 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 113 T C 1.956 176.567 174.700 -0.148 0.000 1.044 113 T CA 1.223 63.258 62.100 -0.109 0.000 1.139 113 T CB -0.755 68.017 68.868 -0.159 0.000 0.867 113 T HN 0.384 nan 8.240 nan 0.000 0.454 114 G N 0.793 109.417 108.800 -0.294 0.000 2.514 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 114 G C 1.206 175.912 174.900 -0.324 0.000 1.198 114 G CA 0.800 45.652 45.100 -0.414 0.000 0.780 114 G HN 0.647 nan 8.290 nan 0.000 0.565 115 W N 0.780 122.053 121.300 -0.045 0.000 2.389 115 W HA 0.010 4.670 4.660 -0.000 0.000 0.267 115 W C 2.226 178.732 176.519 -0.022 0.000 1.219 115 W CA 0.505 57.831 57.345 -0.032 0.000 1.189 115 W CB 0.045 29.488 29.460 -0.028 0.000 1.129 115 W HN 0.170 nan 8.180 nan 0.000 0.581 116 D N 0.476 120.950 120.400 0.124 0.000 2.144 116 D HA -0.100 4.540 4.640 -0.000 0.000 0.207 116 D C 2.096 178.428 176.300 0.053 0.000 0.970 116 D CA 1.570 55.622 54.000 0.086 0.000 0.853 116 D CB -0.148 40.687 40.800 0.057 0.000 1.007 116 D HN 0.244 nan 8.370 nan 0.000 0.469 117 I N -0.331 120.243 120.570 0.006 0.000 2.493 117 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 117 I C 2.183 178.309 176.117 0.014 0.000 1.160 117 I CA 1.044 62.350 61.300 0.011 0.000 1.445 117 I CB -0.515 37.451 38.000 -0.056 0.000 1.086 117 I HN -0.080 nan 8.210 nan 0.000 0.433 118 L N 0.415 121.639 121.223 0.001 0.000 2.141 118 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 118 L C 2.611 179.535 176.870 0.090 0.000 1.094 118 L CA 1.454 56.312 54.840 0.031 0.000 0.763 118 L CB -0.400 41.678 42.059 0.033 0.000 0.908 118 L HN 0.375 nan 8.230 nan 0.000 0.437 119 K N 0.434 120.896 120.400 0.104 0.000 2.076 119 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 119 K C 2.035 178.692 176.600 0.096 0.000 1.051 119 K CA 1.547 57.896 56.287 0.103 0.000 0.949 119 K CB -0.102 32.458 32.500 0.099 0.000 0.726 119 K HN 0.478 nan 8.250 nan 0.000 0.443 120 I N -0.628 119.996 120.570 0.091 0.000 2.252 120 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 120 I C 2.458 178.654 176.117 0.131 0.000 1.102 120 I CA 1.055 62.414 61.300 0.098 0.000 1.385 120 I CB -0.882 37.170 38.000 0.086 0.000 1.064 120 I HN 0.023 nan 8.210 nan 0.000 0.414 121 A N 1.864 124.756 122.820 0.121 0.000 1.869 121 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 121 A C 2.429 180.164 177.584 0.252 0.000 1.203 121 A CA 2.599 54.721 52.037 0.142 0.000 0.638 121 A CB -0.792 18.247 19.000 0.066 0.000 0.831 121 A HN 0.342 nan 8.150 nan 0.000 0.450 122 R N -0.296 120.314 120.500 0.184 0.000 2.122 122 R HA -0.167 4.172 4.340 -0.000 0.000 0.236 122 R C 2.130 178.523 176.300 0.154 0.000 1.129 122 R CA 2.090 58.290 56.100 0.166 0.000 0.925 122 R CB -0.743 29.627 30.300 0.116 0.000 0.850 122 R HN 0.763 nan 8.270 nan 0.000 0.431 123 E N -0.899 119.377 120.200 0.128 0.000 2.169 123 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 123 E C 1.470 178.143 176.600 0.122 0.000 1.016 123 E CA 1.454 57.918 56.400 0.106 0.000 0.817 123 E CB -0.196 29.559 29.700 0.092 0.000 0.736 123 E HN 0.466 nan 8.360 nan 0.000 0.462 124 A N -0.509 122.426 122.820 0.191 0.000 2.251 124 A HA 0.290 4.609 4.320 -0.000 0.000 0.209 124 A C 1.616 179.294 177.584 0.157 0.000 1.187 124 A CA 0.866 53.035 52.037 0.220 0.000 0.823 124 A CB 0.138 19.346 19.000 0.346 0.000 0.846 124 A HN 0.357 nan 8.150 nan 0.000 0.486 125 G N -2.089 106.778 108.800 0.112 0.000 2.184 125 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 125 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 125 G C 0.059 174.860 174.900 -0.164 0.000 0.995 125 G CA -0.106 44.958 45.100 -0.059 0.000 0.651 125 G HN 0.341 nan 8.290 nan 0.000 0.511 126 F N 2.583 122.561 119.950 0.047 0.000 2.669 126 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 126 F C 1.943 177.795 175.800 0.086 0.000 1.192 126 F CA 0.318 58.350 58.000 0.054 0.000 1.317 126 F CB 0.378 39.414 39.000 0.061 0.000 1.652 126 F HN 0.253 nan 8.300 nan 0.000 0.608 127 K N -1.257 119.249 120.400 0.176 0.000 2.664 127 K HA -0.115 4.205 4.320 -0.000 0.000 0.193 127 K C -0.096 176.698 176.600 0.323 0.000 1.028 127 K CA 1.199 57.616 56.287 0.216 0.000 1.005 127 K CB -0.357 32.253 32.500 0.183 0.000 0.815 127 K HN 0.443 nan 8.250 nan 0.000 0.496 128 H N -0.134 118.977 119.070 0.067 0.000 2.885 128 H HA 0.263 4.819 4.556 0.000 0.000 0.254 128 H C -0.462 174.894 175.328 0.046 0.000 1.185 128 H CA -0.479 55.595 56.048 0.043 0.000 1.029 128 H CB 0.814 30.592 29.762 0.027 0.000 1.743 128 H HN 0.090 nan 8.280 nan 0.000 0.632 129 S N -0.339 115.457 115.700 0.159 0.000 2.634 129 S HA 0.686 5.156 4.470 -0.000 0.000 0.261 129 S C 0.811 175.421 174.600 0.018 0.000 1.271 129 S CA 0.163 58.407 58.200 0.075 0.000 0.985 129 S CB 1.284 64.530 63.200 0.076 0.000 0.968 129 S HN 0.583 nan 8.310 nan 0.000 0.568 130 G N -0.382 108.395 108.800 -0.038 0.000 2.340 130 G HA2 0.373 4.333 3.960 -0.000 0.000 0.298 130 G HA3 0.373 4.333 3.960 -0.000 0.000 0.298 130 G C -1.550 173.280 174.900 -0.117 0.000 1.498 130 G CA -0.943 44.127 45.100 -0.051 0.000 0.847 130 G HN 0.448 nan 8.290 nan 0.000 0.594 131 I N 0.585 121.072 120.570 -0.138 0.000 2.581 131 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 131 I C 0.647 176.687 176.117 -0.127 0.000 1.047 131 I CA -0.265 60.918 61.300 -0.196 0.000 1.374 131 I CB 1.399 39.229 38.000 -0.282 0.000 1.423 131 I HN 0.411 nan 8.210 nan 0.000 0.549 132 L N 4.082 125.229 121.223 -0.127 0.000 2.730 132 L HA 0.468 4.808 4.340 -0.000 0.000 0.236 132 L C 0.438 177.277 176.870 -0.052 0.000 1.061 132 L CA 0.484 55.279 54.840 -0.076 0.000 0.898 132 L CB 0.012 42.029 42.059 -0.068 0.000 1.270 132 L HN 0.768 nan 8.230 nan 0.000 0.500 133 A N -1.923 120.860 122.820 -0.062 0.000 2.586 133 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 133 A C -1.064 176.509 177.584 -0.018 0.000 1.086 133 A CA -0.176 51.849 52.037 -0.021 0.000 0.665 133 A CB 1.251 20.262 19.000 0.017 0.000 1.279 133 A HN -0.185 nan 8.150 nan 0.000 0.423 134 T N 0.069 114.627 114.554 0.007 0.000 2.952 134 T HA 0.732 5.082 4.350 -0.000 0.000 0.305 134 T C -0.755 173.967 174.700 0.036 0.000 1.064 134 T CA 0.186 62.292 62.100 0.011 0.000 1.008 134 T CB 0.439 69.295 68.868 -0.019 0.000 1.078 134 T HN 1.600 nan 8.240 nan 0.000 0.459 135 N N 2.252 120.983 118.700 0.053 0.000 3.405 135 N HA 0.115 4.855 4.740 -0.000 0.000 0.292 135 N C 0.843 176.380 175.510 0.046 0.000 1.456 135 N CA -0.788 52.289 53.050 0.046 0.000 0.861 135 N CB 0.410 38.929 38.487 0.054 0.000 1.643 135 N HN 0.428 nan 8.380 nan 0.000 0.474 136 Q N 1.143 120.963 119.800 0.033 0.000 2.062 136 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 136 Q C 1.011 177.043 176.000 0.052 0.000 0.996 136 Q CA 1.927 57.751 55.803 0.036 0.000 0.859 136 Q CB -0.902 27.846 28.738 0.016 0.000 0.920 136 Q HN 0.688 nan 8.270 nan 0.000 0.415 137 K N 1.137 121.519 120.400 -0.031 0.000 2.362 137 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 137 K C 0.893 177.482 176.600 -0.018 0.000 1.045 137 K CA 0.779 56.965 56.287 -0.168 0.000 0.936 137 K CB -0.228 31.900 32.500 -0.621 0.000 0.747 137 K HN 0.574 nan 8.250 nan 0.000 0.467 138 G N 0.156 109.030 108.800 0.124 0.000 2.408 138 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.682 138 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.682 138 G C -1.278 173.756 174.900 0.223 0.000 1.303 138 G CA -0.490 44.740 45.100 0.217 0.000 0.966 138 G HN 0.032 nan 8.290 nan 0.000 0.560 139 V N 0.773 120.733 119.914 0.077 0.000 2.408 139 V HA 0.623 4.742 4.120 -0.000 0.000 0.267 139 V C 0.541 176.598 176.094 -0.063 0.000 1.047 139 V CA -0.474 61.816 62.300 -0.017 0.000 0.937 139 V CB 0.675 32.406 31.823 -0.153 0.000 0.999 139 V HN 1.311 nan 8.190 nan 0.000 0.472 140 L N 7.669 128.826 121.223 -0.110 0.000 2.367 140 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 140 L C -0.273 176.398 176.870 -0.331 0.000 1.129 140 L CA 0.639 55.233 54.840 -0.410 0.000 0.839 140 L CB 1.468 43.288 42.059 -0.399 0.000 1.133 140 L HN 0.619 nan 8.230 nan 0.000 0.453 141 V N 5.841 125.525 119.914 -0.384 0.000 2.577 141 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 141 V C -0.674 175.216 176.094 -0.340 0.000 1.042 141 V CA -0.494 61.615 62.300 -0.317 0.000 0.872 141 V CB 1.774 33.414 31.823 -0.305 0.000 0.998 141 V HN 0.950 nan 8.190 nan 0.000 0.423 142 E N 5.519 125.540 120.200 -0.298 0.000 2.191 142 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 142 E C -1.424 175.035 176.600 -0.234 0.000 0.972 142 E CA -0.736 55.438 56.400 -0.376 0.000 0.804 142 E CB 1.583 31.072 29.700 -0.352 0.000 1.110 142 E HN 0.792 nan 8.360 nan 0.000 0.394 143 L N 4.796 125.882 121.223 -0.229 0.000 2.325 143 L HA 0.572 4.911 4.340 -0.000 0.000 0.281 143 L C -0.141 176.798 176.870 0.116 0.000 1.004 143 L CA -0.642 54.147 54.840 -0.085 0.000 0.823 143 L CB 1.504 43.399 42.059 -0.274 0.000 1.236 143 L HN 0.442 nan 8.230 nan 0.000 0.415 144 R N 0.574 121.243 120.500 0.281 0.000 2.561 144 R HA 0.264 4.604 4.340 -0.000 0.000 0.297 144 R C 0.763 177.215 176.300 0.253 0.000 0.969 144 R CA -0.409 55.858 56.100 0.279 0.000 0.879 144 R CB 2.601 32.997 30.300 0.160 0.000 1.178 144 R HN 0.682 nan 8.270 nan 0.000 0.445 145 T N 0.347 114.915 114.554 0.023 0.000 2.701 145 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 145 T C 1.312 175.841 174.700 -0.285 0.000 1.040 145 T CA 2.127 64.021 62.100 -0.343 0.000 1.147 145 T CB -0.120 68.487 68.868 -0.434 0.000 0.865 145 T HN 0.866 nan 8.240 nan 0.000 0.426 146 G N 0.759 109.348 108.800 -0.352 0.000 2.218 146 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 146 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 146 G C 0.183 174.892 174.900 -0.318 0.000 0.994 146 G CA -0.037 44.699 45.100 -0.607 0.000 0.637 146 G HN 1.112 nan 8.290 nan 0.000 0.505 147 I N -0.696 119.745 120.570 -0.215 0.000 2.396 147 I HA 0.835 5.005 4.170 -0.000 0.000 0.289 147 I C 0.088 176.150 176.117 -0.093 0.000 1.056 147 I CA -0.576 60.644 61.300 -0.134 0.000 1.365 147 I CB 1.128 39.058 38.000 -0.117 0.000 1.407 147 I HN 0.228 nan 8.210 nan 0.000 0.509 148 R N 6.484 126.948 120.500 -0.060 0.000 2.561 148 R HA 0.509 4.849 4.340 -0.000 0.000 0.266 148 R C -1.945 174.362 176.300 0.012 0.000 1.091 148 R CA -0.801 55.287 56.100 -0.020 0.000 0.927 148 R CB 1.966 32.249 30.300 -0.028 0.000 1.240 148 R HN 0.914 nan 8.270 nan 0.000 0.449 149 M N 4.609 124.234 119.600 0.041 0.000 2.321 149 M HA 0.447 4.927 4.480 -0.000 0.000 0.315 149 M C -1.722 174.647 176.300 0.114 0.000 1.052 149 M CA -0.694 54.651 55.300 0.075 0.000 0.936 149 M CB 1.901 34.548 32.600 0.078 0.000 1.639 149 M HN 0.313 nan 8.290 nan 0.000 0.433 150 V N 5.206 125.208 119.914 0.147 0.000 2.439 150 V HA 0.357 4.477 4.120 -0.000 0.000 0.277 150 V C -0.809 175.477 176.094 0.319 0.000 1.008 150 V CA -0.653 61.770 62.300 0.205 0.000 0.846 150 V CB 0.994 32.894 31.823 0.129 0.000 1.031 150 V HN 0.806 nan 8.190 nan 0.000 0.441 151 H N 4.153 123.374 119.070 0.252 0.000 2.533 151 H HA 0.575 5.131 4.556 0.000 0.000 0.343 151 H C -0.896 174.561 175.328 0.216 0.000 1.160 151 H CA -0.924 55.251 56.048 0.212 0.000 1.218 151 H CB 2.301 32.117 29.762 0.090 0.000 1.566 151 H HN 0.507 nan 8.280 nan 0.000 0.522 152 L N 6.016 127.425 121.223 0.308 0.000 2.353 152 L HA 0.092 4.432 4.340 -0.000 0.000 0.269 152 L C 0.835 177.734 176.870 0.050 0.000 1.085 152 L CA -0.163 54.554 54.840 -0.204 0.000 0.938 152 L CB -0.326 41.457 42.059 -0.460 0.000 1.312 152 L HN 0.639 nan 8.230 nan 0.000 0.429 153 L N 2.914 124.121 121.223 -0.028 0.000 2.013 153 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 153 L C 0.884 177.683 176.870 -0.118 0.000 1.073 153 L CA 1.670 56.446 54.840 -0.107 0.000 0.753 153 L CB -0.159 41.814 42.059 -0.144 0.000 0.890 153 L HN 0.767 nan 8.230 nan 0.000 0.432 154 R N -1.649 118.736 120.500 -0.191 0.000 2.647 154 R HA 0.055 4.395 4.340 -0.000 0.000 0.260 154 R C 0.408 176.580 176.300 -0.212 0.000 1.154 154 R CA -0.253 55.749 56.100 -0.162 0.000 1.029 154 R CB 0.883 31.111 30.300 -0.118 0.000 1.262 154 R HN 0.011 nan 8.270 nan 0.000 0.437 155 E N 1.782 121.873 120.200 -0.182 0.000 2.107 155 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 155 E C -0.334 176.194 176.600 -0.120 0.000 0.982 155 E CA 1.755 58.051 56.400 -0.174 0.000 0.809 155 E CB 0.294 29.917 29.700 -0.128 0.000 0.756 155 E HN 0.555 nan 8.360 nan 0.000 0.459 156 S N -1.963 113.682 115.700 -0.092 0.000 2.607 156 S HA 0.346 4.816 4.470 -0.000 0.000 0.273 156 S C 0.010 174.576 174.600 -0.057 0.000 1.148 156 S CA -0.543 57.618 58.200 -0.065 0.000 0.833 156 S CB 0.802 63.973 63.200 -0.049 0.000 1.130 156 S HN 0.111 nan 8.310 nan 0.000 0.470 157 N N 0.909 119.582 118.700 -0.044 0.000 2.443 157 N HA -0.088 4.651 4.740 -0.000 0.000 0.184 157 N C 1.889 177.379 175.510 -0.034 0.000 1.037 157 N CA 1.548 54.575 53.050 -0.037 0.000 0.896 157 N CB -0.202 38.268 38.487 -0.028 0.000 0.959 157 N HN 0.859 nan 8.380 nan 0.000 0.442 158 T N -1.657 112.878 114.554 -0.033 0.000 2.857 158 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 158 T C 0.813 175.494 174.700 -0.032 0.000 1.048 158 T CA 0.284 62.367 62.100 -0.029 0.000 1.139 158 T CB -0.154 68.698 68.868 -0.026 0.000 0.874 158 T HN 0.205 nan 8.240 nan 0.000 0.455 159 E N 0.887 121.063 120.200 -0.040 0.000 2.422 159 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 159 E C -0.208 176.368 176.600 -0.040 0.000 1.108 159 E CA -0.309 56.066 56.400 -0.042 0.000 0.943 159 E CB 0.452 30.119 29.700 -0.055 0.000 0.961 159 E HN 0.235 nan 8.360 nan 0.000 0.443 160 R N 1.557 122.035 120.500 -0.036 0.000 2.854 160 R HA 0.477 4.817 4.340 -0.000 0.000 0.271 160 R C -1.379 174.899 176.300 -0.036 0.000 0.994 160 R CA -0.929 55.150 56.100 -0.035 0.000 0.945 160 R CB 2.097 32.380 30.300 -0.028 0.000 1.194 160 R HN 0.355 nan 8.270 nan 0.000 0.476 161 V N 3.006 122.896 119.914 -0.039 0.000 2.340 161 V HA 0.083 4.203 4.120 -0.000 0.000 0.277 161 V C -0.115 175.957 176.094 -0.038 0.000 1.017 161 V CA -1.209 61.066 62.300 -0.042 0.000 0.820 161 V CB 1.218 33.006 31.823 -0.059 0.000 1.028 161 V HN 0.773 nan 8.190 nan 0.000 0.436 162 D N 3.476 123.858 120.400 -0.030 0.000 2.571 162 D HA -0.077 4.563 4.640 -0.000 0.000 0.231 162 D C 0.908 177.190 176.300 -0.030 0.000 1.133 162 D CA -0.174 53.811 54.000 -0.026 0.000 0.862 162 D CB 1.559 42.347 40.800 -0.020 0.000 1.179 162 D HN 0.337 nan 8.370 nan 0.000 0.474 163 K N 1.924 122.307 120.400 -0.028 0.000 2.107 163 K HA -0.263 4.057 4.320 -0.000 0.000 0.211 163 K C 1.568 178.150 176.600 -0.029 0.000 1.049 163 K CA 2.044 58.314 56.287 -0.029 0.000 0.927 163 K CB -0.320 32.166 32.500 -0.023 0.000 0.714 163 K HN 0.587 nan 8.250 nan 0.000 0.452 164 D N 0.518 120.904 120.400 -0.023 0.000 2.149 164 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 164 D C 1.783 178.068 176.300 -0.024 0.000 0.990 164 D CA 1.338 55.326 54.000 -0.020 0.000 0.839 164 D CB 0.049 40.840 40.800 -0.015 0.000 0.948 164 D HN 0.052 nan 8.370 nan 0.000 0.460 165 K N 0.489 120.872 120.400 -0.028 0.000 1.973 165 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 165 K C 2.156 178.723 176.600 -0.054 0.000 1.045 165 K CA 1.277 57.544 56.287 -0.034 0.000 0.937 165 K CB -0.726 31.754 32.500 -0.033 0.000 0.721 165 K HN 0.118 nan 8.250 nan 0.000 0.438 166 I N 1.700 122.233 120.570 -0.063 0.000 2.141 166 I HA -0.424 3.746 4.170 -0.000 0.000 0.243 166 I C 2.394 178.470 176.117 -0.070 0.000 1.035 166 I CA 2.161 63.414 61.300 -0.078 0.000 1.302 166 I CB -1.250 36.711 38.000 -0.066 0.000 1.006 166 I HN 0.424 nan 8.210 nan 0.000 0.413 167 K N 0.575 120.945 120.400 -0.049 0.000 2.044 167 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 167 K C 2.065 178.641 176.600 -0.039 0.000 1.049 167 K CA 2.478 58.741 56.287 -0.039 0.000 0.927 167 K CB -0.077 32.406 32.500 -0.027 0.000 0.713 167 K HN 0.387 nan 8.250 nan 0.000 0.443 168 T N 2.138 116.669 114.554 -0.037 0.000 2.614 168 T HA -0.142 4.208 4.350 -0.000 0.000 0.263 168 T C 1.918 176.592 174.700 -0.044 0.000 1.055 168 T CA 1.591 63.672 62.100 -0.030 0.000 1.162 168 T CB -0.404 68.453 68.868 -0.019 0.000 0.863 168 T HN 0.150 nan 8.240 nan 0.000 0.414 169 L N 0.868 122.048 121.223 -0.073 0.000 1.991 169 L HA -0.211 4.128 4.340 -0.000 0.000 0.221 169 L C 2.749 179.563 176.870 -0.093 0.000 1.079 169 L CA 1.432 56.205 54.840 -0.111 0.000 0.778 169 L CB -1.192 40.750 42.059 -0.195 0.000 0.893 169 L HN 0.145 nan 8.230 nan 0.000 0.437 170 V N 0.063 119.920 119.914 -0.094 0.000 2.231 170 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 170 V C 2.224 178.288 176.094 -0.048 0.000 1.058 170 V CA 2.479 64.731 62.300 -0.081 0.000 1.022 170 V CB -0.868 30.913 31.823 -0.070 0.000 0.640 170 V HN 0.485 nan 8.190 nan 0.000 0.445 171 N N -0.030 118.649 118.700 -0.036 0.000 2.036 171 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 171 N C 1.657 177.158 175.510 -0.014 0.000 1.037 171 N CA 1.690 54.728 53.050 -0.020 0.000 0.855 171 N CB -0.785 37.693 38.487 -0.015 0.000 1.033 171 N HN 0.350 nan 8.380 nan 0.000 0.423 172 V N 0.510 120.415 119.914 -0.016 0.000 2.255 172 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 172 V C 2.466 178.557 176.094 -0.004 0.000 1.051 172 V CA 1.550 63.847 62.300 -0.005 0.000 1.018 172 V CB -0.818 31.008 31.823 0.004 0.000 0.641 172 V HN 0.443 nan 8.190 nan 0.000 0.445 173 C N 0.513 119.803 119.300 -0.016 0.000 2.367 173 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 173 C C 2.717 177.710 174.990 0.004 0.000 1.195 173 C CA 1.419 60.431 59.018 -0.010 0.000 1.756 173 C CB -1.630 26.087 27.740 -0.038 0.000 2.046 173 C HN 0.648 nan 8.230 nan 0.000 0.453 174 N N 0.362 119.063 118.700 0.002 0.000 2.149 174 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 174 N C 1.739 177.257 175.510 0.014 0.000 1.019 174 N CA 1.313 54.373 53.050 0.015 0.000 0.857 174 N CB -0.572 37.923 38.487 0.014 0.000 0.997 174 N HN 0.695 nan 8.380 nan 0.000 0.426 175 E N 0.807 121.011 120.200 0.006 0.000 2.031 175 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 175 E C 1.894 178.495 176.600 0.002 0.000 0.994 175 E CA 1.050 57.452 56.400 0.004 0.000 0.800 175 E CB 0.164 29.865 29.700 0.001 0.000 0.752 175 E HN 0.012 nan 8.360 nan 0.000 0.447 176 V N 1.343 121.259 119.914 0.004 0.000 2.392 176 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 176 V C 2.433 178.527 176.094 0.001 0.000 1.059 176 V CA 1.532 63.831 62.300 0.000 0.000 1.051 176 V CB -0.511 31.317 31.823 0.008 0.000 0.658 176 V HN 0.330 nan 8.190 nan 0.000 0.455 177 L N 0.693 121.925 121.223 0.015 0.000 2.056 177 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 177 L C 2.472 179.351 176.870 0.015 0.000 1.078 177 L CA 2.228 57.083 54.840 0.025 0.000 0.749 177 L CB -0.880 41.207 42.059 0.046 0.000 0.901 177 L HN 0.210 nan 8.230 nan 0.000 0.433 178 A N -0.318 122.508 122.820 0.011 0.000 1.851 178 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 178 A C 2.438 180.014 177.584 -0.013 0.000 1.195 178 A CA 2.079 54.118 52.037 0.004 0.000 0.622 178 A CB -0.692 18.311 19.000 0.005 0.000 0.831 178 A HN 0.438 nan 8.150 nan 0.000 0.444 179 R N -0.709 119.778 120.500 -0.022 0.000 2.117 179 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 179 R C 2.284 178.544 176.300 -0.067 0.000 1.143 179 R CA 1.570 57.645 56.100 -0.042 0.000 0.968 179 R CB -0.837 29.437 30.300 -0.043 0.000 0.863 179 R HN 0.568 nan 8.270 nan 0.000 0.444 180 G N 0.604 109.368 108.800 -0.061 0.000 2.446 180 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 180 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 180 G C 1.057 175.907 174.900 -0.084 0.000 1.168 180 G CA 0.939 45.987 45.100 -0.087 0.000 0.771 180 G HN 0.307 nan 8.290 nan 0.000 0.551 181 K N -0.018 120.357 120.400 -0.041 0.000 2.209 181 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 181 K C 2.506 179.077 176.600 -0.049 0.000 1.048 181 K CA 0.991 57.257 56.287 -0.035 0.000 0.940 181 K CB -0.110 32.387 32.500 -0.005 0.000 0.729 181 K HN 0.409 nan 8.250 nan 0.000 0.451 182 Q N 1.218 120.987 119.800 -0.051 0.000 1.993 182 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 182 Q C 1.652 177.616 176.000 -0.060 0.000 0.984 182 Q CA 1.406 57.182 55.803 -0.045 0.000 0.837 182 Q CB 0.207 28.919 28.738 -0.043 0.000 0.902 182 Q HN 0.041 nan 8.270 nan 0.000 0.423 183 K N 0.206 120.536 120.400 -0.116 0.000 2.442 183 K HA -0.172 4.148 4.320 -0.000 0.000 0.199 183 K C 1.783 178.351 176.600 -0.054 0.000 1.044 183 K CA 0.957 57.144 56.287 -0.167 0.000 0.941 183 K CB -0.213 32.033 32.500 -0.423 0.000 0.759 183 K HN 0.422 nan 8.250 nan 0.000 0.472 184 M N 0.925 120.487 119.600 -0.063 0.000 2.134 184 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 184 M C 1.368 177.567 176.300 -0.168 0.000 1.076 184 M CA 1.361 56.575 55.300 -0.143 0.000 1.143 184 M CB -0.006 32.454 32.600 -0.233 0.000 1.346 184 M HN 0.011 nan 8.290 nan 0.000 0.421 185 N N 1.078 119.742 118.700 -0.060 0.000 2.104 185 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 185 N C 1.847 177.394 175.510 0.062 0.000 1.024 185 N CA 1.472 54.531 53.050 0.015 0.000 0.853 185 N CB -0.744 37.753 38.487 0.017 0.000 1.008 185 N HN 0.413 nan 8.380 nan 0.000 0.424 186 L N 0.890 122.147 121.223 0.057 0.000 2.051 186 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 186 L C 2.433 179.387 176.870 0.140 0.000 1.076 186 L CA 1.044 55.934 54.840 0.085 0.000 0.758 186 L CB -0.345 41.760 42.059 0.076 0.000 0.890 186 L HN 0.183 nan 8.230 nan 0.000 0.433 187 L N -0.592 120.761 121.223 0.217 0.000 2.109 187 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 187 L C 2.707 179.764 176.870 0.311 0.000 1.086 187 L CA 1.162 56.193 54.840 0.319 0.000 0.760 187 L CB -0.213 42.141 42.059 0.490 0.000 0.910 187 L HN 0.204 nan 8.230 nan 0.000 0.437 188 K N -0.107 120.523 120.400 0.382 0.000 2.063 188 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 188 K C 1.599 178.237 176.600 0.063 0.000 1.048 188 K CA 1.962 58.382 56.287 0.222 0.000 0.928 188 K CB -0.069 32.583 32.500 0.253 0.000 0.713 188 K HN 0.403 nan 8.250 nan 0.000 0.442 189 D N 1.020 121.466 120.400 0.076 0.000 2.078 189 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 189 D C 1.962 178.279 176.300 0.028 0.000 0.990 189 D CA 0.747 54.773 54.000 0.043 0.000 0.827 189 D CB -0.325 40.503 40.800 0.047 0.000 0.975 189 D HN 0.133 nan 8.370 nan 0.000 0.451 190 L N 0.672 121.923 121.223 0.046 0.000 2.189 190 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 190 L C 2.264 179.132 176.870 -0.002 0.000 1.097 190 L CA 0.921 55.782 54.840 0.036 0.000 0.764 190 L CB -0.765 41.334 42.059 0.068 0.000 0.900 190 L HN 0.133 nan 8.230 nan 0.000 0.436 191 L N -1.350 119.842 121.223 -0.051 0.000 2.610 191 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 191 L C 0.903 177.722 176.870 -0.086 0.000 1.149 191 L CA -0.097 54.664 54.840 -0.132 0.000 0.872 191 L CB -0.110 41.734 42.059 -0.358 0.000 0.992 191 L HN 0.171 nan 8.230 nan 0.000 0.447 192 S N 0.000 115.676 115.700 -0.041 0.000 2.498 192 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 192 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 192 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517