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 3flp_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 V N 2.844 122.763 119.914 0.007 0.000 2.461 2 V HA 0.407 4.527 4.120 0.000 0.000 0.275 2 V C -0.245 175.850 176.094 0.001 0.000 1.047 2 V CA 0.176 62.477 62.300 0.002 0.000 0.955 2 V CB 0.784 32.608 31.823 0.002 0.000 0.988 2 V HN 0.591 nan 8.190 nan 0.000 0.471 3 D N 2.661 123.062 120.400 0.001 0.000 2.304 3 D HA 0.238 4.878 4.640 0.000 0.000 0.247 3 D C 1.066 177.381 176.300 0.024 0.000 1.089 3 D CA -0.309 53.698 54.000 0.011 0.000 0.910 3 D CB 1.172 41.981 40.800 0.015 0.000 1.199 3 D HN 0.495 nan 8.370 nan 0.000 0.426 4 I N 2.497 123.082 120.570 0.026 0.000 2.530 4 I HA -0.194 3.976 4.170 0.000 0.000 0.257 4 I C 1.918 178.100 176.117 0.110 0.000 1.179 4 I CA 0.986 62.302 61.300 0.027 0.000 1.440 4 I CB 0.048 38.043 38.000 -0.007 0.000 1.087 4 I HN 0.454 nan 8.210 nan 0.000 0.440 5 R N 0.178 120.763 120.500 0.142 0.000 2.280 5 R HA -0.097 4.244 4.340 0.000 0.000 0.207 5 R C 0.879 177.315 176.300 0.226 0.000 1.043 5 R CA 0.869 57.119 56.100 0.250 0.000 1.006 5 R CB -0.076 30.310 30.300 0.142 0.000 0.885 5 R HN 0.369 nan 8.270 nan 0.000 0.467 6 D N -0.106 120.366 120.400 0.119 0.000 2.349 6 D HA 0.033 4.673 4.640 0.000 0.000 0.214 6 D C -0.050 176.302 176.300 0.086 0.000 1.063 6 D CA 0.195 54.210 54.000 0.025 0.000 0.847 6 D CB 0.502 41.259 40.800 -0.071 0.000 0.933 6 D HN -0.092 nan 8.370 nan 0.000 0.513 7 V N 2.008 122.061 119.914 0.231 0.000 2.740 7 V HA 0.036 4.156 4.120 0.000 0.000 0.303 7 V C 0.611 176.978 176.094 0.455 0.000 1.054 7 V CA 0.199 62.652 62.300 0.255 0.000 1.106 7 V CB 0.908 32.829 31.823 0.162 0.000 0.957 7 V HN 0.138 nan 8.190 nan 0.000 0.486 8 K N 4.380 124.981 120.400 0.335 0.000 2.395 8 K HA 0.741 5.061 4.320 0.000 0.000 0.247 8 K C -1.649 175.144 176.600 0.322 0.000 0.973 8 K CA -0.973 55.543 56.287 0.381 0.000 0.828 8 K CB 2.315 35.029 32.500 0.357 0.000 1.272 8 K HN 0.323 nan 8.250 nan 0.000 0.439 9 I N 1.784 122.521 120.570 0.280 0.000 2.465 9 I HA 0.231 4.401 4.170 0.000 0.000 0.291 9 I C -0.711 175.328 176.117 -0.130 0.000 1.014 9 I CA -0.654 60.666 61.300 0.033 0.000 1.093 9 I CB 1.732 39.700 38.000 -0.053 0.000 1.267 9 I HN 0.681 nan 8.210 nan 0.000 0.431 10 S N 6.109 121.695 115.700 -0.190 0.000 2.442 10 S HA 0.580 5.050 4.470 0.000 0.000 0.297 10 S C -0.556 173.859 174.600 -0.308 0.000 1.131 10 S CA -0.350 57.772 58.200 -0.130 0.000 1.092 10 S CB 0.613 63.842 63.200 0.047 0.000 0.998 10 S HN 0.266 nan 8.310 nan 0.000 0.478 11 F N 3.668 123.648 119.950 0.051 0.000 2.291 11 F HA 0.346 4.873 4.527 0.000 0.000 0.368 11 F C -1.711 174.136 175.800 0.079 0.000 1.085 11 F CA -2.074 55.966 58.000 0.067 0.000 1.165 11 F CB 0.743 39.793 39.000 0.084 0.000 1.429 11 F HN 0.419 nan 8.300 nan 0.000 0.503 12 P HA -0.083 nan 4.420 nan 0.000 0.217 12 P C 0.368 177.780 177.300 0.187 0.000 1.158 12 P CA 1.523 64.743 63.100 0.200 0.000 0.887 12 P CB 0.258 32.023 31.700 0.108 0.000 0.792 13 G N -3.772 105.121 108.800 0.155 0.000 2.368 13 G HA2 0.302 4.262 3.960 0.000 0.000 0.301 13 G HA3 0.302 4.262 3.960 0.000 0.000 0.301 13 G C -1.452 173.486 174.900 0.064 0.000 1.640 13 G CA -0.695 44.472 45.100 0.112 0.000 0.941 13 G HN -0.160 nan 8.290 nan 0.000 0.695 14 T N 0.442 115.016 114.554 0.033 0.000 2.824 14 T HA 0.727 5.077 4.350 0.000 0.000 0.280 14 T C -0.216 174.398 174.700 -0.143 0.000 0.995 14 T CA -0.324 61.739 62.100 -0.061 0.000 1.009 14 T CB 1.764 70.629 68.868 -0.006 0.000 0.955 14 T HN 0.753 nan 8.240 nan 0.000 0.452 15 Q N 2.957 122.591 119.800 -0.277 0.000 2.487 15 Q HA 0.166 4.506 4.340 0.000 0.000 0.234 15 Q C -0.882 174.902 176.000 -0.359 0.000 0.828 15 Q CA -0.620 55.037 55.803 -0.243 0.000 0.907 15 Q CB 0.899 29.564 28.738 -0.121 0.000 1.462 15 Q HN 0.669 nan 8.270 nan 0.000 0.442 16 N N 4.767 123.220 118.700 -0.411 0.000 2.225 16 N HA -0.056 4.684 4.740 0.000 0.000 0.257 16 N C -1.598 173.843 175.510 -0.114 0.000 1.252 16 N CA 0.142 53.014 53.050 -0.297 0.000 0.833 16 N CB 0.907 39.407 38.487 0.022 0.000 1.068 16 N HN 0.571 nan 8.380 nan 0.000 0.468 17 P HA 0.065 nan 4.420 nan 0.000 0.256 17 P C -0.193 177.132 177.300 0.042 0.000 1.384 17 P CA 0.212 63.366 63.100 0.089 0.000 0.879 17 P CB 0.206 31.992 31.700 0.142 0.000 1.403 18 K N 1.271 121.548 120.400 -0.205 0.000 2.262 18 K HA 0.238 4.558 4.320 0.000 0.000 0.282 18 K C -1.379 175.029 176.600 -0.321 0.000 1.066 18 K CA -0.593 55.627 56.287 -0.110 0.000 0.901 18 K CB 0.092 32.553 32.500 -0.065 0.000 1.089 18 K HN -0.088 nan 8.250 nan 0.000 0.476 19 F N 6.490 126.554 119.950 0.191 0.000 2.564 19 F HA 0.259 4.786 4.527 0.000 0.000 0.368 19 F C -1.904 174.047 175.800 0.251 0.000 1.127 19 F CA -2.148 55.959 58.000 0.179 0.000 1.170 19 F CB 1.395 40.508 39.000 0.188 0.000 1.397 19 F HN 0.344 nan 8.300 nan 0.000 0.493 20 P HA 0.030 nan 4.420 nan 0.000 0.264 20 P C -0.629 176.964 177.300 0.489 0.000 1.193 20 P CA 0.857 64.169 63.100 0.354 0.000 0.763 20 P CB 0.762 32.644 31.700 0.304 0.000 0.810 21 H N 1.694 120.941 119.070 0.295 0.000 2.917 21 H HA 0.511 5.067 4.556 0.000 0.000 0.299 21 H C -1.784 173.708 175.328 0.274 0.000 1.418 21 H CA -0.981 55.235 56.048 0.279 0.000 1.138 21 H CB 0.337 30.049 29.762 -0.082 0.000 1.830 21 H HN 0.204 nan 8.280 nan 0.000 0.514 22 L N 0.891 122.265 121.223 0.251 0.000 2.370 22 L HA 0.649 4.989 4.340 0.000 0.000 0.266 22 L C -0.084 176.895 176.870 0.182 0.000 1.002 22 L CA -0.867 54.019 54.840 0.077 0.000 0.818 22 L CB 2.679 44.678 42.059 -0.100 0.000 1.325 22 L HN 0.577 nan 8.230 nan 0.000 0.418 23 R N 1.575 122.158 120.500 0.138 0.000 2.502 23 R HA 0.462 4.802 4.340 0.000 0.000 0.298 23 R C -1.519 174.860 176.300 0.132 0.000 1.018 23 R CA -0.579 55.651 56.100 0.217 0.000 0.899 23 R CB 1.298 31.772 30.300 0.289 0.000 1.181 23 R HN 0.347 nan 8.270 nan 0.000 0.444 24 F N 4.524 124.579 119.950 0.174 0.000 2.495 24 F HA 0.053 4.580 4.527 0.000 0.000 0.365 24 F C 1.820 177.697 175.800 0.128 0.000 1.090 24 F CA -0.147 57.966 58.000 0.188 0.000 1.235 24 F CB 0.750 39.838 39.000 0.148 0.000 1.119 24 F HN 0.446 nan 8.300 nan 0.000 0.562 25 M N 0.736 120.472 119.600 0.225 0.000 2.159 25 M HA -0.147 4.333 4.480 0.000 0.000 0.263 25 M C 0.731 177.113 176.300 0.137 0.000 1.063 25 M CA 1.325 56.707 55.300 0.137 0.000 1.110 25 M CB -0.783 31.861 32.600 0.074 0.000 1.374 25 M HN 0.600 nan 8.290 nan 0.000 0.411 26 Q N 1.624 121.528 119.800 0.173 0.000 2.271 26 Q HA 0.218 4.558 4.340 0.000 0.000 0.258 26 Q C -0.468 175.601 176.000 0.114 0.000 0.936 26 Q CA -0.388 55.487 55.803 0.121 0.000 0.909 26 Q CB 1.475 30.276 28.738 0.104 0.000 1.253 26 Q HN 0.372 nan 8.270 nan 0.000 0.440 27 T N 1.082 115.682 114.554 0.076 0.000 2.860 27 T HA 0.340 4.690 4.350 0.000 0.000 0.299 27 T C 0.506 175.229 174.700 0.038 0.000 1.045 27 T CA -0.661 61.473 62.100 0.057 0.000 1.071 27 T CB 0.465 69.358 68.868 0.043 0.000 0.985 27 T HN 0.517 nan 8.240 nan 0.000 0.537 28 L N 2.594 123.831 121.223 0.024 0.000 2.466 28 L HA 0.429 4.769 4.340 0.000 0.000 0.257 28 L C -1.574 175.305 176.870 0.015 0.000 1.189 28 L CA -2.244 52.603 54.840 0.012 0.000 0.813 28 L CB 0.215 42.278 42.059 0.007 0.000 1.118 28 L HN 0.570 nan 8.230 nan 0.000 0.471 29 P HA 0.215 nan 4.420 nan 0.000 0.279 29 P C -1.111 176.198 177.300 0.015 0.000 1.276 29 P CA -0.591 62.517 63.100 0.013 0.000 0.801 29 P CB 0.885 32.591 31.700 0.010 0.000 1.127 30 A N 0.252 123.080 122.820 0.014 0.000 2.462 30 A HA 0.482 4.802 4.320 0.000 0.000 0.243 30 A C 0.307 177.903 177.584 0.020 0.000 1.076 30 A CA -0.055 51.991 52.037 0.015 0.000 0.773 30 A CB -0.515 18.489 19.000 0.007 0.000 1.010 30 A HN 0.454 nan 8.150 nan 0.000 0.493 31 V N 0.453 120.390 119.914 0.037 0.000 2.971 31 V HA 0.770 4.890 4.120 0.000 0.000 0.309 31 V C 0.234 176.381 176.094 0.088 0.000 1.130 31 V CA -0.650 61.683 62.300 0.054 0.000 0.964 31 V CB 1.832 33.694 31.823 0.065 0.000 1.029 31 V HN 1.058 nan 8.190 nan 0.000 0.427 32 R N 1.164 121.681 120.500 0.029 0.000 2.437 32 R HA 0.548 4.888 4.340 0.000 0.000 0.257 32 R C 0.099 176.248 176.300 -0.253 0.000 0.927 32 R CA -0.398 55.680 56.100 -0.038 0.000 1.078 32 R CB 0.556 30.811 30.300 -0.074 0.000 1.161 32 R HN 0.814 nan 8.270 nan 0.000 0.529 33 Q N 0.679 120.409 119.800 -0.116 0.000 2.418 33 Q HA 0.544 4.885 4.340 0.000 0.000 0.282 33 Q C -2.078 173.972 176.000 0.084 0.000 1.044 33 Q CA -1.087 54.606 55.803 -0.183 0.000 0.813 33 Q CB 2.867 31.503 28.738 -0.170 0.000 1.428 33 Q HN 0.047 nan 8.270 nan 0.000 0.402 34 L N 0.364 121.701 121.223 0.189 0.000 2.549 34 L HA 0.555 4.895 4.340 0.000 0.000 0.259 34 L C -1.646 175.300 176.870 0.126 0.000 0.934 34 L CA 0.157 55.045 54.840 0.080 0.000 0.865 34 L CB 2.815 44.748 42.059 -0.211 0.000 1.352 34 L HN 0.667 nan 8.230 nan 0.000 0.410 35 T N 3.526 118.140 114.554 0.099 0.000 2.840 35 T HA 0.661 5.011 4.350 0.000 0.000 0.287 35 T C -1.082 173.692 174.700 0.122 0.000 0.991 35 T CA -0.407 61.791 62.100 0.163 0.000 0.964 35 T CB 1.529 70.497 68.868 0.167 0.000 0.954 35 T HN 0.272 nan 8.240 nan 0.000 0.438 36 V N 3.169 123.111 119.914 0.047 0.000 2.378 36 V HA 0.451 4.571 4.120 0.000 0.000 0.288 36 V C -0.172 175.934 176.094 0.020 0.000 1.016 36 V CA -0.696 61.527 62.300 -0.128 0.000 0.840 36 V CB 1.081 32.626 31.823 -0.465 0.000 0.994 36 V HN 1.022 nan 8.190 nan 0.000 0.431 37 c N 5.457 124.087 118.600 0.049 0.000 2.561 37 c HA 0.963 5.533 4.570 0.000 0.000 0.319 37 c C -0.316 173.706 174.090 -0.115 0.000 1.198 37 c CA -0.485 55.873 56.329 0.049 0.000 1.665 37 c CB 1.576 44.274 42.510 0.315 0.000 2.258 37 c HN 0.963 nan 8.230 nan 0.000 0.493 38 Q N 1.675 121.279 119.800 -0.327 0.000 2.776 38 Q HA 0.399 4.739 4.340 0.000 0.000 0.289 38 Q C -2.019 173.750 176.000 -0.385 0.000 0.912 38 Q CA -0.747 54.863 55.803 -0.322 0.000 0.789 38 Q CB 1.054 29.622 28.738 -0.283 0.000 1.498 38 Q HN 0.796 nan 8.270 nan 0.000 0.408 39 R N 1.194 121.581 120.500 -0.188 0.000 2.346 39 R HA 0.752 5.092 4.340 0.000 0.000 0.311 39 R C -0.039 176.434 176.300 0.289 0.000 0.983 39 R CA -0.341 55.778 56.100 0.031 0.000 0.880 39 R CB 0.948 31.216 30.300 -0.054 0.000 1.100 39 R HN 0.657 nan 8.270 nan 0.000 0.453 40 I N -1.600 119.208 120.570 0.398 0.000 2.730 40 I HA 0.516 4.686 4.170 0.000 0.000 0.298 40 I C -0.981 175.280 176.117 0.240 0.000 1.089 40 I CA -0.998 60.511 61.300 0.348 0.000 1.041 40 I CB 2.432 40.501 38.000 0.115 0.000 1.235 40 I HN 0.433 nan 8.210 nan 0.000 0.423 41 K N 6.447 126.769 120.400 -0.130 0.000 2.575 41 K HA 0.511 4.831 4.320 0.000 0.000 0.236 41 K C -2.794 173.622 176.600 -0.307 0.000 0.976 41 K CA -1.728 54.299 56.287 -0.433 0.000 0.985 41 K CB 1.716 33.503 32.500 -1.189 0.000 1.198 41 K HN 0.436 nan 8.250 nan 0.000 0.464 42 P HA 0.053 nan 4.420 nan 0.000 0.275 42 P C -0.287 176.878 177.300 -0.225 0.000 1.227 42 P CA -0.325 62.621 63.100 -0.257 0.000 0.781 42 P CB 0.513 32.239 31.700 0.042 0.000 0.906 43 F N 0.831 120.444 119.950 -0.562 0.000 2.731 43 F HA 0.132 4.659 4.527 0.000 0.000 0.298 43 F C 1.237 176.902 175.800 -0.225 0.000 1.106 43 F CA 0.241 58.028 58.000 -0.354 0.000 1.329 43 F CB -0.741 38.060 39.000 -0.332 0.000 1.100 43 F HN 0.452 nan 8.300 nan 0.000 0.592 44 H N -4.166 114.890 119.070 -0.023 0.000 3.012 44 H HA 0.548 5.104 4.556 0.000 0.000 0.367 44 H C 0.582 175.914 175.328 0.008 0.000 1.211 44 H CA -1.222 54.818 56.048 -0.014 0.000 1.139 44 H CB 0.734 30.476 29.762 -0.034 0.000 1.838 44 H HN -0.231 nan 8.280 nan 0.000 0.550 45 R N 0.304 120.944 120.500 0.234 0.000 2.119 45 R HA -0.011 4.329 4.340 0.000 0.000 0.222 45 R C 0.284 176.726 176.300 0.237 0.000 1.088 45 R CA 0.605 56.819 56.100 0.189 0.000 0.984 45 R CB -0.073 30.295 30.300 0.114 0.000 0.884 45 R HN 0.792 nan 8.270 nan 0.000 0.447 46 N N 1.261 120.074 118.700 0.188 0.000 2.453 46 N HA -0.047 4.693 4.740 0.000 0.000 0.253 46 N C -0.542 175.078 175.510 0.182 0.000 1.252 46 N CA 0.217 53.308 53.050 0.069 0.000 0.917 46 N CB 0.328 38.755 38.487 -0.100 0.000 1.117 46 N HN -0.225 nan 8.380 nan 0.000 0.442 47 T N 0.084 114.693 114.554 0.092 0.000 2.933 47 T HA 0.358 4.708 4.350 0.000 0.000 0.306 47 T C 0.622 175.426 174.700 0.173 0.000 1.045 47 T CA 0.178 62.359 62.100 0.136 0.000 1.143 47 T CB 0.180 69.062 68.868 0.024 0.000 1.003 47 T HN 0.705 nan 8.240 nan 0.000 0.540 48 G N 1.527 110.444 108.800 0.196 0.000 2.719 48 G HA2 0.551 4.511 3.960 0.000 0.000 0.298 48 G HA3 0.551 4.511 3.960 0.000 0.000 0.298 48 G C -1.860 173.048 174.900 0.014 0.000 1.411 48 G CA -0.779 44.511 45.100 0.317 0.000 0.991 48 G HN 0.572 nan 8.290 nan 0.000 0.509 49 Y N 1.521 121.932 120.300 0.186 0.000 2.326 49 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 49 Y C 1.313 177.170 175.900 -0.070 0.000 1.023 49 Y CA -0.581 57.540 58.100 0.035 0.000 1.143 49 Y CB 1.704 40.175 38.460 0.018 0.000 1.183 49 Y HN 0.393 nan 8.280 nan 0.000 0.485 50 I N 1.397 121.882 120.570 -0.143 0.000 2.499 50 I HA -0.029 4.141 4.170 0.000 0.000 0.243 50 I C 0.048 176.102 176.117 -0.104 0.000 1.085 50 I CA 0.495 61.598 61.300 -0.328 0.000 1.422 50 I CB 0.278 37.904 38.000 -0.622 0.000 1.165 50 I HN 0.368 nan 8.210 nan 0.000 0.440 51 F N 1.660 121.509 119.950 -0.168 0.000 2.388 51 F HA 0.459 4.986 4.527 0.000 0.000 0.358 51 F C 0.078 175.889 175.800 0.018 0.000 1.122 51 F CA -0.568 57.394 58.000 -0.062 0.000 1.056 51 F CB 1.223 40.191 39.000 -0.053 0.000 1.155 51 F HN -0.243 nan 8.300 nan 0.000 0.461 52 S N 6.650 122.182 115.700 -0.279 0.000 2.552 52 S HA 0.544 5.014 4.470 0.000 0.000 0.314 52 S C -1.260 173.179 174.600 -0.269 0.000 1.099 52 S CA -0.530 57.577 58.200 -0.154 0.000 1.070 52 S CB 0.816 63.970 63.200 -0.076 0.000 0.998 52 S HN 0.837 nan 8.310 nan 0.000 0.474 53 C N 5.240 124.483 119.300 -0.096 0.000 2.369 53 C HA 0.924 5.384 4.460 0.000 0.000 0.322 53 C C 0.022 175.011 174.990 -0.001 0.000 1.258 53 C CA -0.032 58.949 59.018 -0.062 0.000 1.487 53 C CB -0.288 27.493 27.740 0.069 0.000 2.165 53 C HN 1.082 nan 8.230 nan 0.000 0.483 54 A N 4.285 127.097 122.820 -0.012 0.000 2.475 54 A HA 0.921 5.241 4.320 0.000 0.000 0.301 54 A C -0.127 177.459 177.584 0.004 0.000 1.059 54 A CA -0.186 51.847 52.037 -0.005 0.000 0.710 54 A CB 1.627 20.612 19.000 -0.025 0.000 1.288 54 A HN 1.140 nan 8.150 nan 0.000 0.408 55 T N -1.637 112.922 114.554 0.009 0.000 2.940 55 T HA 0.542 4.892 4.350 0.000 0.000 0.288 55 T C 1.346 176.047 174.700 0.001 0.000 1.045 55 T CA 0.180 62.288 62.100 0.013 0.000 1.018 55 T CB 1.105 69.990 68.868 0.029 0.000 1.151 55 T HN 1.368 nan 8.240 nan 0.000 0.529 56 S N 1.652 117.353 115.700 0.002 0.000 2.374 56 S HA -0.258 4.212 4.470 0.000 0.000 0.227 56 S C 1.450 176.045 174.600 -0.008 0.000 1.037 56 S CA 1.772 59.969 58.200 -0.006 0.000 1.024 56 S CB -1.126 62.073 63.200 -0.002 0.000 0.861 56 S HN 0.927 nan 8.310 nan 0.000 0.456 57 N N 0.309 119.010 118.700 0.002 0.000 2.353 57 N HA 0.227 4.967 4.740 0.000 0.000 0.185 57 N C 0.212 175.722 175.510 -0.001 0.000 1.098 57 N CA 0.070 53.120 53.050 0.002 0.000 0.872 57 N CB 0.071 38.565 38.487 0.012 0.000 0.970 57 N HN 0.442 nan 8.380 nan 0.000 0.467 58 Q N 0.957 120.757 119.800 -0.000 0.000 2.709 58 Q HA 0.119 4.459 4.340 0.000 0.000 0.232 58 Q C -0.806 175.184 176.000 -0.018 0.000 0.856 58 Q CA -0.498 55.301 55.803 -0.008 0.000 0.788 58 Q CB 0.643 29.390 28.738 0.014 0.000 1.386 58 Q HN 0.250 nan 8.270 nan 0.000 0.453 59 D N 1.601 121.978 120.400 -0.038 0.000 2.350 59 D HA -0.078 4.562 4.640 0.000 0.000 0.216 59 D C -0.417 175.849 176.300 -0.057 0.000 0.968 59 D CA 0.432 54.401 54.000 -0.051 0.000 0.894 59 D CB 0.337 41.095 40.800 -0.071 0.000 0.909 59 D HN 0.326 nan 8.370 nan 0.000 0.520 60 N N 0.662 119.326 118.700 -0.061 0.000 2.699 60 N HA 0.071 4.811 4.740 0.000 0.000 0.317 60 N C 1.020 176.494 175.510 -0.060 0.000 1.661 60 N CA -0.287 52.717 53.050 -0.078 0.000 0.979 60 N CB 1.001 39.423 38.487 -0.108 0.000 1.329 60 N HN 0.057 nan 8.380 nan 0.000 0.497 61 Q N -0.343 119.456 119.800 -0.001 0.000 2.079 61 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 61 Q C -0.340 175.708 176.000 0.079 0.000 0.974 61 Q CA 1.079 56.915 55.803 0.055 0.000 0.840 61 Q CB 0.220 29.023 28.738 0.109 0.000 0.898 61 Q HN 0.427 nan 8.270 nan 0.000 0.430 62 F N -0.217 119.681 119.950 -0.086 0.000 2.651 62 F HA 0.387 4.914 4.527 0.000 0.000 0.329 62 F C -1.675 174.123 175.800 -0.004 0.000 1.186 62 F CA -0.788 57.151 58.000 -0.101 0.000 1.046 62 F CB 1.094 40.062 39.000 -0.053 0.000 1.296 62 F HN -0.194 nan 8.300 nan 0.000 0.497 63 I N 4.714 125.116 120.570 -0.279 0.000 2.534 63 I HA 0.441 4.611 4.170 0.000 0.000 0.288 63 I C -0.548 175.447 176.117 -0.204 0.000 1.077 63 I CA -0.860 60.396 61.300 -0.074 0.000 1.051 63 I CB 2.384 40.374 38.000 -0.016 0.000 1.234 63 I HN 0.593 nan 8.210 nan 0.000 0.425 64 T N 1.618 116.101 114.554 -0.118 0.000 2.929 64 T HA 0.857 5.207 4.350 0.000 0.000 0.284 64 T C -0.076 174.506 174.700 -0.197 0.000 1.014 64 T CA -0.577 61.301 62.100 -0.369 0.000 1.051 64 T CB 1.856 70.311 68.868 -0.688 0.000 1.028 64 T HN 0.796 nan 8.240 nan 0.000 0.485 65 S N 1.292 116.865 115.700 -0.213 0.000 2.643 65 S HA 0.797 5.267 4.470 0.000 0.000 0.270 65 S C -0.944 173.635 174.600 -0.035 0.000 1.166 65 S CA -1.142 56.913 58.200 -0.241 0.000 0.815 65 S CB 1.469 64.311 63.200 -0.598 0.000 1.139 65 S HN 1.412 nan 8.310 nan 0.000 0.472 66 M N -0.135 119.475 119.600 0.016 0.000 2.773 66 M HA 0.893 5.373 4.480 0.000 0.000 0.270 66 M C -2.052 174.374 176.300 0.210 0.000 1.238 66 M CA -0.974 54.380 55.300 0.091 0.000 0.832 66 M CB 1.887 34.520 32.600 0.055 0.000 1.672 66 M HN 1.275 nan 8.290 nan 0.000 0.480 67 Y N -1.651 118.679 120.300 0.050 0.000 2.662 67 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 67 Y C -2.506 173.389 175.900 -0.010 0.000 1.185 67 Y CA -1.414 56.702 58.100 0.027 0.000 1.074 67 Y CB 0.695 39.132 38.460 -0.038 0.000 1.330 67 Y HN 0.603 nan 8.280 nan 0.000 0.458 68 V N 3.722 123.775 119.914 0.232 0.000 2.417 68 V HA 0.407 4.527 4.120 0.000 0.000 0.291 68 V C 0.023 176.237 176.094 0.201 0.000 1.024 68 V CA -1.126 61.227 62.300 0.088 0.000 0.861 68 V CB 1.291 33.147 31.823 0.055 0.000 0.985 68 V HN 0.762 nan 8.190 nan 0.000 0.436 69 K N 2.157 122.622 120.400 0.109 0.000 2.149 69 K HA 0.229 4.549 4.320 0.000 0.000 0.245 69 K C 1.314 177.957 176.600 0.072 0.000 1.024 69 K CA -0.226 56.148 56.287 0.143 0.000 0.899 69 K CB 0.428 32.973 32.500 0.075 0.000 1.038 69 K HN 0.640 nan 8.250 nan 0.000 0.496 70 S N 1.560 117.291 115.700 0.051 0.000 2.387 70 S HA -0.159 4.311 4.470 0.000 0.000 0.230 70 S C 1.181 175.792 174.600 0.019 0.000 1.035 70 S CA 1.900 60.116 58.200 0.027 0.000 1.014 70 S CB -0.297 62.912 63.200 0.014 0.000 0.836 70 S HN 0.733 nan 8.310 nan 0.000 0.466 71 D N 0.034 120.442 120.400 0.015 0.000 2.336 71 D HA 0.156 4.796 4.640 0.000 0.000 0.229 71 D C 1.211 177.513 176.300 0.004 0.000 1.061 71 D CA 0.796 54.800 54.000 0.007 0.000 0.875 71 D CB -0.458 40.343 40.800 0.002 0.000 0.904 71 D HN 0.450 nan 8.370 nan 0.000 0.525 72 G N -0.085 108.718 108.800 0.005 0.000 2.176 72 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 72 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 72 G C 0.386 175.265 174.900 -0.035 0.000 0.979 72 G CA 0.278 45.375 45.100 -0.004 0.000 0.641 72 G HN 0.442 nan 8.290 nan 0.000 0.530 73 T N 1.386 115.915 114.554 -0.042 0.000 2.901 73 T HA 0.450 4.800 4.350 0.000 0.000 0.301 73 T C 0.390 175.010 174.700 -0.133 0.000 1.012 73 T CA 0.063 62.116 62.100 -0.079 0.000 1.135 73 T CB 1.762 70.589 68.868 -0.068 0.000 0.936 73 T HN 0.666 nan 8.240 nan 0.000 0.539 74 L N 4.024 125.145 121.223 -0.169 0.000 2.331 74 L HA 0.422 4.762 4.340 0.000 0.000 0.278 74 L C -0.257 176.453 176.870 -0.265 0.000 1.106 74 L CA -0.013 54.695 54.840 -0.220 0.000 0.824 74 L CB 0.320 42.239 42.059 -0.232 0.000 1.142 74 L HN 0.503 nan 8.230 nan 0.000 0.443 75 N N 4.420 122.881 118.700 -0.399 0.000 2.399 75 N HA 0.578 5.318 4.740 0.000 0.000 0.280 75 N C -1.534 173.821 175.510 -0.259 0.000 1.008 75 N CA -0.345 52.431 53.050 -0.458 0.000 0.894 75 N CB 1.536 39.400 38.487 -1.038 0.000 1.273 75 N HN 0.540 nan 8.380 nan 0.000 0.486 76 L N 1.406 122.571 121.223 -0.097 0.000 2.296 76 L HA 0.742 5.082 4.340 0.000 0.000 0.286 76 L C 0.744 177.673 176.870 0.097 0.000 1.023 76 L CA -0.831 54.004 54.840 -0.008 0.000 0.812 76 L CB 1.681 43.626 42.059 -0.191 0.000 1.223 76 L HN 0.510 nan 8.230 nan 0.000 0.421 77 G N 2.668 111.554 108.800 0.144 0.000 2.473 77 G HA2 0.722 4.682 3.960 0.000 0.000 0.321 77 G HA3 0.722 4.682 3.960 0.000 0.000 0.321 77 G C -1.841 172.987 174.900 -0.120 0.000 1.200 77 G CA -0.420 44.564 45.100 -0.192 0.000 0.963 77 G HN 0.357 nan 8.290 nan 0.000 0.483 78 L N -0.306 120.761 121.223 -0.260 0.000 2.445 78 L HA 0.693 5.033 4.340 0.000 0.000 0.262 78 L C -0.709 175.958 176.870 -0.339 0.000 0.974 78 L CA -0.642 54.023 54.840 -0.292 0.000 0.822 78 L CB 2.478 44.414 42.059 -0.205 0.000 1.339 78 L HN 0.635 nan 8.230 nan 0.000 0.409 79 Q N 3.337 122.898 119.800 -0.398 0.000 2.304 79 Q HA 0.769 5.109 4.340 0.000 0.000 0.270 79 Q C -2.192 173.548 176.000 -0.433 0.000 1.035 79 Q CA -0.688 54.925 55.803 -0.317 0.000 0.781 79 Q CB 2.324 30.950 28.738 -0.188 0.000 1.261 79 Q HN 0.586 nan 8.270 nan 0.000 0.444 80 V N 4.360 124.046 119.914 -0.380 0.000 2.588 80 V HA 0.313 4.433 4.120 0.000 0.000 0.304 80 V C -0.162 175.738 176.094 -0.324 0.000 1.042 80 V CA -0.685 61.364 62.300 -0.419 0.000 0.877 80 V CB 1.556 33.022 31.823 -0.595 0.000 0.996 80 V HN 1.056 nan 8.190 nan 0.000 0.425 81 N N 4.107 122.616 118.700 -0.319 0.000 2.705 81 N HA -0.247 4.493 4.740 0.000 0.000 0.255 81 N C 0.669 176.039 175.510 -0.233 0.000 1.008 81 N CA 1.492 54.319 53.050 -0.372 0.000 0.742 81 N CB -0.742 37.219 38.487 -0.877 0.000 0.906 81 N HN 1.888 nan 8.380 nan 0.000 0.541 82 A N -1.637 121.083 122.820 -0.167 0.000 2.816 82 A HA -0.252 4.068 4.320 0.000 0.000 0.270 82 A C 1.091 178.607 177.584 -0.113 0.000 1.413 82 A CA 1.652 53.615 52.037 -0.124 0.000 0.866 82 A CB -2.451 16.491 19.000 -0.096 0.000 1.032 82 A HN 1.866 nan 8.150 nan 0.000 0.642 83 S N 0.134 115.754 115.700 -0.133 0.000 2.626 83 S HA 0.635 5.105 4.470 0.000 0.000 0.257 83 S C 0.690 175.241 174.600 -0.083 0.000 1.288 83 S CA 0.220 58.359 58.200 -0.101 0.000 0.980 83 S CB 0.772 63.906 63.200 -0.110 0.000 0.975 83 S HN 2.033 nan 8.310 nan 0.000 0.577 84 S N 0.658 116.324 115.700 -0.057 0.000 2.614 84 S HA 0.293 4.763 4.470 0.000 0.000 0.265 84 S C -0.148 174.408 174.600 -0.074 0.000 1.303 84 S CA -0.937 57.242 58.200 -0.035 0.000 1.000 84 S CB -0.242 62.956 63.200 -0.004 0.000 0.935 84 S HN 0.693 nan 8.310 nan 0.000 0.551 85 N N 2.115 120.774 118.700 -0.067 0.000 2.475 85 N HA 0.158 4.898 4.740 0.000 0.000 0.267 85 N C -0.598 174.703 175.510 -0.348 0.000 1.169 85 N CA 0.039 52.945 53.050 -0.239 0.000 0.947 85 N CB 0.445 38.782 38.487 -0.249 0.000 1.061 85 N HN 0.501 nan 8.380 nan 0.000 0.466 86 K N 2.978 123.140 120.400 -0.396 0.000 2.240 86 K HA 0.308 4.628 4.320 0.000 0.000 0.271 86 K C -0.640 175.725 176.600 -0.391 0.000 1.018 86 K CA -0.410 55.724 56.287 -0.255 0.000 0.874 86 K CB 0.758 33.181 32.500 -0.128 0.000 1.098 86 K HN 0.406 nan 8.250 nan 0.000 0.458 87 Y N 1.804 122.116 120.300 0.020 0.000 2.409 87 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 87 Y C 0.364 176.240 175.900 -0.039 0.000 1.033 87 Y CA -0.831 57.266 58.100 -0.004 0.000 1.094 87 Y CB 1.599 40.080 38.460 0.035 0.000 1.210 87 Y HN 0.335 nan 8.280 nan 0.000 0.456 88 I N 1.926 122.541 120.570 0.075 0.000 2.466 88 I HA 0.244 4.414 4.170 0.000 0.000 0.289 88 I C -0.402 175.680 176.117 -0.058 0.000 1.026 88 I CA -0.723 60.570 61.300 -0.012 0.000 1.078 88 I CB 2.011 39.971 38.000 -0.067 0.000 1.249 88 I HN 0.510 nan 8.210 nan 0.000 0.429 89 S N 4.791 120.451 115.700 -0.066 0.000 2.565 89 S HA 0.382 4.852 4.470 0.000 0.000 0.274 89 S C -0.491 174.045 174.600 -0.106 0.000 1.309 89 S CA -0.290 57.848 58.200 -0.102 0.000 1.043 89 S CB 0.438 63.591 63.200 -0.079 0.000 0.939 89 S HN 0.677 nan 8.310 nan 0.000 0.504 90 c N 6.382 124.910 118.600 -0.121 0.000 2.351 90 c HA 0.536 5.106 4.570 0.000 0.000 0.326 90 c C -1.891 172.147 174.090 -0.085 0.000 1.272 90 c CA -1.400 54.865 56.329 -0.107 0.000 1.650 90 c CB 1.294 43.733 42.510 -0.118 0.000 2.257 90 c HN 0.714 nan 8.230 nan 0.000 0.505 91 P HA 0.223 nan 4.420 nan 0.000 0.231 91 P C -0.553 176.729 177.300 -0.030 0.000 1.756 91 P CA 0.765 63.840 63.100 -0.042 0.000 0.990 91 P CB -0.077 31.605 31.700 -0.031 0.000 1.973 92 I N -0.642 119.899 120.570 -0.047 0.000 2.644 92 I HA 0.301 4.471 4.170 0.000 0.000 0.291 92 I C -0.907 175.171 176.117 -0.064 0.000 1.180 92 I CA -1.194 60.085 61.300 -0.035 0.000 1.040 92 I CB 3.017 40.997 38.000 -0.033 0.000 1.255 92 I HN -0.154 nan 8.210 nan 0.000 0.422 93 E N 7.527 127.715 120.200 -0.020 0.000 2.259 93 E HA 0.313 4.663 4.350 0.000 0.000 0.281 93 E C -1.048 175.533 176.600 -0.032 0.000 1.037 93 E CA -0.567 55.821 56.400 -0.020 0.000 0.854 93 E CB 0.846 30.558 29.700 0.020 0.000 1.051 93 E HN 0.400 nan 8.360 nan 0.000 0.409 94 I N 4.602 125.115 120.570 -0.095 0.000 2.365 94 I HA 0.158 4.328 4.170 0.000 0.000 0.291 94 I C -0.062 176.095 176.117 0.067 0.000 1.004 94 I CA -0.374 60.844 61.300 -0.135 0.000 1.311 94 I CB 1.178 39.033 38.000 -0.242 0.000 1.401 94 I HN 0.598 nan 8.210 nan 0.000 0.491 95 E N 7.105 127.451 120.200 0.242 0.000 2.114 95 E HA 0.367 4.717 4.350 0.000 0.000 0.266 95 E C -0.379 176.342 176.600 0.202 0.000 0.896 95 E CA -0.787 55.725 56.400 0.187 0.000 0.750 95 E CB 1.925 31.731 29.700 0.176 0.000 1.121 95 E HN 0.427 nan 8.360 nan 0.000 0.413 96 L N 1.306 122.605 121.223 0.127 0.000 2.525 96 L HA 0.082 4.422 4.340 0.000 0.000 0.278 96 L C 1.493 178.423 176.870 0.100 0.000 1.218 96 L CA 0.974 55.883 54.840 0.115 0.000 0.878 96 L CB -0.055 42.052 42.059 0.080 0.000 1.127 96 L HN 0.937 nan 8.230 nan 0.000 0.492 97 G N 1.207 110.071 108.800 0.107 0.000 2.194 97 G HA2 -0.182 3.778 3.960 0.000 0.000 0.236 97 G HA3 -0.182 3.778 3.960 0.000 0.000 0.236 97 G C 0.197 175.060 174.900 -0.062 0.000 0.987 97 G CA -0.469 44.665 45.100 0.056 0.000 0.635 97 G HN 0.506 nan 8.290 nan 0.000 0.520 98 Q N -0.790 118.982 119.800 -0.046 0.000 2.226 98 Q HA 0.572 4.912 4.340 0.000 0.000 0.256 98 Q C -0.327 175.455 176.000 -0.362 0.000 0.962 98 Q CA -0.694 55.003 55.803 -0.177 0.000 0.887 98 Q CB 1.051 29.695 28.738 -0.157 0.000 1.282 98 Q HN 0.391 nan 8.270 nan 0.000 0.449 99 W N 1.213 122.316 121.300 -0.329 0.000 2.251 99 W HA 0.345 5.005 4.660 0.000 0.000 0.329 99 W C -0.504 175.645 176.519 -0.618 0.000 1.234 99 W CA 0.027 57.205 57.345 -0.278 0.000 1.228 99 W CB 0.627 30.019 29.460 -0.114 0.000 1.135 99 W HN 0.413 nan 8.180 nan 0.000 0.576 100 Y N 0.842 121.365 120.300 0.371 0.000 2.544 100 Y HA 0.178 4.728 4.550 0.000 0.000 0.342 100 Y C -0.243 175.789 175.900 0.220 0.000 1.062 100 Y CA -1.404 56.838 58.100 0.236 0.000 1.023 100 Y CB 1.495 40.045 38.460 0.149 0.000 1.308 100 Y HN 0.305 nan 8.280 nan 0.000 0.457 101 H N 2.523 121.749 119.070 0.260 0.000 2.517 101 H HA 0.705 5.261 4.556 0.000 0.000 0.317 101 H C -1.553 173.863 175.328 0.147 0.000 1.080 101 H CA -0.255 55.888 56.048 0.158 0.000 1.301 101 H CB 1.249 31.065 29.762 0.090 0.000 1.425 101 H HN 0.527 nan 8.280 nan 0.000 0.471 102 V N 5.123 124.898 119.914 -0.232 0.000 2.735 102 V HA 0.290 4.410 4.120 0.000 0.000 0.310 102 V C -0.490 175.551 176.094 -0.089 0.000 1.061 102 V CA -0.635 61.628 62.300 -0.061 0.000 0.913 102 V CB 1.962 33.771 31.823 -0.023 0.000 1.005 102 V HN 0.896 nan 8.190 nan 0.000 0.428 103 c N 3.935 122.581 118.600 0.077 0.000 2.686 103 c HA 0.717 5.287 4.570 0.000 0.000 0.318 103 c C -1.038 173.145 174.090 0.155 0.000 1.160 103 c CA -0.481 55.938 56.329 0.150 0.000 1.396 103 c CB 1.105 43.721 42.510 0.178 0.000 1.924 103 c HN 1.012 nan 8.230 nan 0.000 0.471 104 H N 2.355 121.496 119.070 0.118 0.000 2.481 104 H HA 0.607 5.163 4.556 0.000 0.000 0.333 104 H C -0.470 174.993 175.328 0.226 0.000 1.066 104 H CA -0.221 55.925 56.048 0.163 0.000 1.209 104 H CB 1.589 31.424 29.762 0.122 0.000 1.445 104 H HN 0.434 nan 8.280 nan 0.000 0.488 105 V N 4.009 124.131 119.914 0.347 0.000 2.384 105 V HA 0.203 4.323 4.120 0.000 0.000 0.287 105 V C -0.937 175.383 176.094 0.376 0.000 1.020 105 V CA -0.821 61.659 62.300 0.301 0.000 0.850 105 V CB 1.008 32.969 31.823 0.230 0.000 0.987 105 V HN 0.762 nan 8.190 nan 0.000 0.436 106 W N 4.519 125.944 121.300 0.208 0.000 2.785 106 W HA 0.703 5.363 4.660 0.000 0.000 0.333 106 W C -0.466 176.141 176.519 0.147 0.000 1.062 106 W CA -0.599 56.877 57.345 0.217 0.000 1.233 106 W CB 2.089 31.798 29.460 0.416 0.000 1.413 106 W HN 0.467 nan 8.180 nan 0.000 0.489 107 S N 3.588 118.768 115.700 -0.866 0.000 2.756 107 S HA 0.429 4.899 4.470 0.000 0.000 0.303 107 S C 0.630 174.510 174.600 -1.199 0.000 1.135 107 S CA 0.006 57.661 58.200 -0.908 0.000 1.066 107 S CB 0.804 63.777 63.200 -0.378 0.000 1.008 107 S HN 0.894 nan 8.310 nan 0.000 0.482 108 G N 2.933 110.850 108.800 -1.473 0.000 2.650 108 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 108 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 108 G C 1.155 175.901 174.900 -0.257 0.000 1.136 108 G CA 0.704 45.413 45.100 -0.652 0.000 0.789 108 G HN 0.630 nan 8.290 nan 0.000 0.536 109 V N 2.291 122.030 119.914 -0.292 0.000 2.295 109 V HA -0.122 3.998 4.120 0.000 0.000 0.246 109 V C 2.313 178.347 176.094 -0.100 0.000 1.049 109 V CA 2.271 64.481 62.300 -0.151 0.000 1.024 109 V CB -0.249 31.488 31.823 -0.143 0.000 0.648 109 V HN 0.626 nan 8.190 nan 0.000 0.447 110 D N -1.130 119.199 120.400 -0.119 0.000 2.433 110 D HA 0.194 4.834 4.640 0.000 0.000 0.211 110 D C 1.483 177.762 176.300 -0.034 0.000 1.114 110 D CA 0.705 54.668 54.000 -0.062 0.000 0.837 110 D CB 0.385 41.151 40.800 -0.056 0.000 0.984 110 D HN 0.491 nan 8.370 nan 0.000 0.505 111 G N 1.396 110.164 108.800 -0.054 0.000 2.176 111 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 111 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 111 G C 0.109 175.051 174.900 0.069 0.000 1.024 111 G CA 0.235 45.367 45.100 0.054 0.000 0.755 111 G HN 0.645 nan 8.290 nan 0.000 0.507 112 R N -0.312 120.185 120.500 -0.006 0.000 2.368 112 R HA 0.734 5.074 4.340 0.000 0.000 0.302 112 R C 0.277 176.638 176.300 0.101 0.000 1.002 112 R CA -0.797 55.325 56.100 0.036 0.000 0.929 112 R CB 0.558 30.859 30.300 0.001 0.000 1.073 112 R HN 0.351 nan 8.270 nan 0.000 0.464 113 M N 3.880 123.565 119.600 0.141 0.000 2.383 113 M HA 0.629 5.109 4.480 0.000 0.000 0.325 113 M C -1.833 174.528 176.300 0.102 0.000 1.092 113 M CA -0.435 54.980 55.300 0.191 0.000 0.961 113 M CB 2.174 34.884 32.600 0.183 0.000 1.672 113 M HN 0.771 nan 8.290 nan 0.000 0.438 114 A N 4.024 126.917 122.820 0.120 0.000 2.488 114 A HA 0.749 5.069 4.320 0.000 0.000 0.298 114 A C -1.390 176.210 177.584 0.026 0.000 1.044 114 A CA -0.605 51.451 52.037 0.033 0.000 0.693 114 A CB 1.618 20.682 19.000 0.106 0.000 1.272 114 A HN 1.085 nan 8.150 nan 0.000 0.402 115 V N -0.773 119.014 119.914 -0.212 0.000 2.914 115 V HA 0.946 5.066 4.120 0.000 0.000 0.314 115 V C -1.355 174.494 176.094 -0.409 0.000 1.084 115 V CA -0.967 61.206 62.300 -0.211 0.000 0.963 115 V CB 1.425 33.047 31.823 -0.335 0.000 1.025 115 V HN 0.801 nan 8.190 nan 0.000 0.432 116 Y N 1.231 121.468 120.300 -0.104 0.000 2.477 116 Y HA 0.870 5.420 4.550 0.000 0.000 0.347 116 Y C 0.228 176.123 175.900 -0.008 0.000 0.981 116 Y CA -0.457 57.622 58.100 -0.034 0.000 1.033 116 Y CB 2.427 40.892 38.460 0.008 0.000 1.245 116 Y HN 1.091 nan 8.280 nan 0.000 0.455 117 A N 2.366 125.264 122.820 0.130 0.000 2.319 117 A HA 0.619 4.939 4.320 0.000 0.000 0.310 117 A C -0.269 177.421 177.584 0.177 0.000 1.152 117 A CA -0.862 51.248 52.037 0.123 0.000 0.783 117 A CB 0.243 19.261 19.000 0.029 0.000 1.184 117 A HN 0.890 nan 8.150 nan 0.000 0.474 118 N N 1.161 120.008 118.700 0.245 0.000 2.721 118 N HA -0.212 4.528 4.740 0.000 0.000 0.249 118 N C 0.997 176.581 175.510 0.122 0.000 1.072 118 N CA 2.621 55.796 53.050 0.209 0.000 0.710 118 N CB -1.208 37.393 38.487 0.191 0.000 0.993 118 N HN 2.152 nan 8.380 nan 0.000 0.547 119 G N -2.646 106.234 108.800 0.133 0.000 2.179 119 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 119 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 119 G C 0.000 174.982 174.900 0.136 0.000 0.977 119 G CA 0.575 45.706 45.100 0.052 0.000 0.641 119 G HN 0.581 nan 8.290 nan 0.000 0.533 120 S N 2.210 118.020 115.700 0.183 0.000 2.501 120 S HA 0.678 5.148 4.470 0.000 0.000 0.301 120 S C -2.293 172.386 174.600 0.131 0.000 1.096 120 S CA -0.983 57.313 58.200 0.160 0.000 1.063 120 S CB 2.834 66.080 63.200 0.077 0.000 1.042 120 S HN 0.283 nan 8.310 nan 0.000 0.494 121 P HA 0.176 nan 4.420 nan 0.000 0.271 121 P C -0.188 176.937 177.300 -0.291 0.000 1.220 121 P CA -0.199 62.650 63.100 -0.417 0.000 0.768 121 P CB 0.512 32.071 31.700 -0.236 0.000 0.848 122 c N 2.581 120.955 118.600 -0.376 0.000 2.674 122 c HA 0.524 5.094 4.570 0.000 0.000 0.276 122 c C 1.320 175.295 174.090 -0.192 0.000 1.300 122 c CA 0.911 57.108 56.329 -0.220 0.000 1.732 122 c CB -0.602 41.787 42.510 -0.201 0.000 2.076 122 c HN 0.854 nan 8.230 nan 0.000 0.548 123 G N 0.169 108.822 108.800 -0.245 0.000 2.368 123 G HA2 0.416 4.376 3.960 0.000 0.000 0.302 123 G HA3 0.416 4.376 3.960 0.000 0.000 0.302 123 G C -0.822 173.985 174.900 -0.155 0.000 1.329 123 G CA 0.107 45.110 45.100 -0.160 0.000 0.935 123 G HN 0.400 nan 8.290 nan 0.000 0.590 124 T N -2.478 112.024 114.554 -0.086 0.000 2.887 124 T HA 0.831 5.181 4.350 0.000 0.000 0.292 124 T C -0.389 174.300 174.700 -0.018 0.000 1.087 124 T CA -0.430 61.642 62.100 -0.048 0.000 1.009 124 T CB 2.254 71.106 68.868 -0.026 0.000 1.203 124 T HN 1.445 nan 8.240 nan 0.000 0.518 125 M N 1.252 120.857 119.600 0.008 0.000 2.378 125 M HA 0.503 4.983 4.480 0.000 0.000 0.289 125 M C -1.406 174.919 176.300 0.041 0.000 1.136 125 M CA -0.527 54.785 55.300 0.021 0.000 0.917 125 M CB 2.110 34.723 32.600 0.021 0.000 1.669 125 M HN 0.699 nan 8.290 nan 0.000 0.461 126 E N 2.195 122.416 120.200 0.036 0.000 2.292 126 E HA 0.355 4.705 4.350 0.000 0.000 0.258 126 E C -0.424 176.210 176.600 0.057 0.000 1.115 126 E CA -0.169 56.257 56.400 0.043 0.000 0.929 126 E CB 0.584 30.302 29.700 0.029 0.000 1.161 126 E HN 0.828 nan 8.360 nan 0.000 0.453 127 N N -0.561 118.178 118.700 0.066 0.000 2.725 127 N HA -0.152 4.588 4.740 0.000 0.000 0.251 127 N C -1.080 174.490 175.510 0.100 0.000 1.031 127 N CA 0.432 53.527 53.050 0.076 0.000 0.720 127 N CB -1.249 37.269 38.487 0.051 0.000 0.930 127 N HN 0.084 nan 8.380 nan 0.000 0.543 128 V N -0.191 119.820 119.914 0.162 0.000 2.313 128 V HA 0.560 4.680 4.120 0.000 0.000 0.278 128 V C 1.374 177.706 176.094 0.398 0.000 1.017 128 V CA 0.134 62.556 62.300 0.203 0.000 0.823 128 V CB 1.133 33.083 31.823 0.211 0.000 1.010 128 V HN 0.584 nan 8.190 nan 0.000 0.443 129 G N 3.921 112.884 108.800 0.271 0.000 2.249 129 G HA2 -0.307 3.654 3.960 0.000 0.000 0.273 129 G HA3 -0.307 3.654 3.960 0.000 0.000 0.273 129 G C 0.295 175.490 174.900 0.492 0.000 1.036 129 G CA 0.743 46.080 45.100 0.396 0.000 0.824 129 G HN 0.777 nan 8.290 nan 0.000 0.504 130 K N 0.003 120.573 120.400 0.284 0.000 2.447 130 K HA 0.410 4.730 4.320 0.000 0.000 0.281 130 K C 1.677 178.385 176.600 0.182 0.000 1.031 130 K CA 0.933 57.332 56.287 0.188 0.000 1.019 130 K CB -0.285 32.283 32.500 0.113 0.000 0.918 130 K HN 1.423 nan 8.250 nan 0.000 0.476 131 G N 2.629 111.516 108.800 0.144 0.000 2.184 131 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 131 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 131 G C -0.179 174.838 174.900 0.195 0.000 0.975 131 G CA 0.734 45.909 45.100 0.124 0.000 0.642 131 G HN 0.879 nan 8.290 nan 0.000 0.536 132 H N 0.620 119.814 119.070 0.208 0.000 2.525 132 H HA 0.670 5.226 4.556 0.000 0.000 0.339 132 H C 0.052 175.574 175.328 0.323 0.000 1.109 132 H CA 0.190 56.389 56.048 0.252 0.000 1.352 132 H CB 0.979 30.914 29.762 0.289 0.000 1.461 132 H HN 0.330 nan 8.280 nan 0.000 0.533 133 Q N 5.312 124.830 119.800 -0.470 0.000 2.325 133 Q HA 0.330 4.670 4.340 0.000 0.000 0.270 133 Q C -0.822 174.883 176.000 -0.490 0.000 1.020 133 Q CA -0.822 54.821 55.803 -0.268 0.000 0.785 133 Q CB 1.004 29.676 28.738 -0.111 0.000 1.259 133 Q HN 0.728 nan 8.270 nan 0.000 0.452 134 I N 3.801 124.266 120.570 -0.175 0.000 2.581 134 I HA -0.017 4.153 4.170 0.000 0.000 0.285 134 I C 0.655 176.761 176.117 -0.017 0.000 1.129 134 I CA 0.107 61.384 61.300 -0.039 0.000 1.397 134 I CB 0.440 38.495 38.000 0.092 0.000 1.399 134 I HN 0.650 nan 8.210 nan 0.000 0.537 135 S N 5.461 121.163 115.700 0.003 0.000 2.573 135 S HA 0.407 4.877 4.470 0.000 0.000 0.277 135 S C 0.392 175.005 174.600 0.023 0.000 1.346 135 S CA -1.035 57.174 58.200 0.014 0.000 1.034 135 S CB 1.117 64.336 63.200 0.031 0.000 0.879 135 S HN 0.716 nan 8.310 nan 0.000 0.528 136 A N 1.378 124.209 122.820 0.018 0.000 2.466 136 A HA 0.542 4.862 4.320 0.000 0.000 0.238 136 A C 1.449 179.046 177.584 0.021 0.000 1.074 136 A CA 0.005 52.053 52.037 0.019 0.000 0.774 136 A CB -1.167 17.842 19.000 0.015 0.000 1.015 136 A HN 2.483 nan 8.150 nan 0.000 0.498 137 G N 0.590 109.404 108.800 0.022 0.000 2.130 137 G HA2 0.099 4.059 3.960 0.000 0.000 0.216 137 G HA3 0.099 4.059 3.960 0.000 0.000 0.216 137 G C 0.696 175.611 174.900 0.025 0.000 0.999 137 G CA 0.325 45.439 45.100 0.024 0.000 0.686 137 G HN 1.927 nan 8.290 nan 0.000 0.515 138 G N 0.010 108.825 108.800 0.026 0.000 2.378 138 G HA2 0.512 4.472 3.960 0.000 0.000 0.255 138 G HA3 0.512 4.472 3.960 0.000 0.000 0.255 138 G C 0.172 175.083 174.900 0.020 0.000 1.270 138 G CA 0.742 45.856 45.100 0.024 0.000 0.876 138 G HN 0.483 nan 8.290 nan 0.000 0.521 139 T N 1.782 116.346 114.554 0.016 0.000 2.767 139 T HA 0.375 4.725 4.350 0.000 0.000 0.288 139 T C 0.213 174.909 174.700 -0.007 0.000 0.963 139 T CA -0.244 61.875 62.100 0.031 0.000 1.019 139 T CB 1.508 70.401 68.868 0.041 0.000 0.923 139 T HN 0.260 nan 8.240 nan 0.000 0.468 140 V N 4.633 124.550 119.914 0.005 0.000 2.394 140 V HA 0.489 4.609 4.120 0.000 0.000 0.282 140 V C -0.053 176.075 176.094 0.056 0.000 1.031 140 V CA -0.593 61.630 62.300 -0.129 0.000 0.881 140 V CB 1.616 33.254 31.823 -0.309 0.000 0.982 140 V HN 0.650 nan 8.190 nan 0.000 0.451 141 V N 5.815 125.695 119.914 -0.057 0.000 2.604 141 V HA 0.548 4.668 4.120 0.000 0.000 0.305 141 V C -0.510 175.564 176.094 -0.034 0.000 1.043 141 V CA -0.608 61.731 62.300 0.066 0.000 0.888 141 V CB 2.150 34.037 31.823 0.107 0.000 0.995 141 V HN 0.583 nan 8.190 nan 0.000 0.429 142 I N 3.275 123.875 120.570 0.049 0.000 2.404 142 I HA 0.626 4.796 4.170 0.000 0.000 0.293 142 I C 1.122 177.116 176.117 -0.205 0.000 0.992 142 I CA 0.235 61.513 61.300 -0.036 0.000 1.149 142 I CB 0.775 38.837 38.000 0.104 0.000 1.315 142 I HN 0.899 nan 8.210 nan 0.000 0.446 143 G N 5.033 113.614 108.800 -0.364 0.000 2.217 143 G HA2 -0.161 3.799 3.960 0.000 0.000 0.246 143 G HA3 -0.161 3.799 3.960 0.000 0.000 0.246 143 G C 0.183 174.977 174.900 -0.177 0.000 0.990 143 G CA -0.299 44.519 45.100 -0.470 0.000 0.627 143 G HN 0.517 nan 8.290 nan 0.000 0.522 144 Q N -0.370 119.302 119.800 -0.214 0.000 2.501 144 Q HA 0.559 4.899 4.340 0.000 0.000 0.288 144 Q C -1.299 174.639 176.000 -0.102 0.000 1.051 144 Q CA -0.793 54.848 55.803 -0.269 0.000 0.788 144 Q CB 1.858 29.967 28.738 -1.049 0.000 1.469 144 Q HN 0.252 nan 8.270 nan 0.000 0.416 145 E N 1.823 122.028 120.200 0.009 0.000 2.134 145 E HA 0.206 4.556 4.350 0.000 0.000 0.278 145 E C -1.034 175.624 176.600 0.096 0.000 0.959 145 E CA -0.314 56.070 56.400 -0.025 0.000 0.783 145 E CB 0.963 30.525 29.700 -0.229 0.000 1.095 145 E HN 0.427 nan 8.360 nan 0.000 0.399 146 Q N 2.881 122.719 119.800 0.063 0.000 2.288 146 Q HA 0.176 4.516 4.340 0.000 0.000 0.254 146 Q C -0.246 175.704 176.000 -0.084 0.000 0.932 146 Q CA -0.150 55.667 55.803 0.024 0.000 0.902 146 Q CB 1.066 29.808 28.738 0.007 0.000 1.203 146 Q HN 0.358 nan 8.270 nan 0.000 0.415 147 D N 1.072 121.388 120.400 -0.140 0.000 2.469 147 D HA 0.117 4.757 4.640 0.000 0.000 0.213 147 D C -0.363 175.854 176.300 -0.138 0.000 1.135 147 D CA 0.461 54.382 54.000 -0.132 0.000 0.834 147 D CB 0.734 41.455 40.800 -0.132 0.000 1.009 147 D HN 0.356 nan 8.370 nan 0.000 0.507 148 K N 0.408 120.707 120.400 -0.168 0.000 2.575 148 K HA 0.206 4.526 4.320 0.000 0.000 0.279 148 K C -1.156 175.354 176.600 -0.150 0.000 0.969 148 K CA -0.682 55.513 56.287 -0.153 0.000 0.868 148 K CB 1.815 34.204 32.500 -0.185 0.000 1.457 148 K HN -0.332 nan 8.250 nan 0.000 0.426 149 I N 3.088 123.597 120.570 -0.101 0.000 2.845 149 I HA 0.009 4.179 4.170 0.000 0.000 0.290 149 I C 1.390 177.452 176.117 -0.091 0.000 1.202 149 I CA 1.920 63.179 61.300 -0.068 0.000 1.406 149 I CB -0.767 37.211 38.000 -0.036 0.000 1.383 149 I HN 0.997 nan 8.210 nan 0.000 0.549 150 G N 4.463 113.228 108.800 -0.058 0.000 2.168 150 G HA2 -0.146 3.814 3.960 0.000 0.000 0.257 150 G HA3 -0.146 3.814 3.960 0.000 0.000 0.257 150 G C 0.498 175.194 174.900 -0.339 0.000 0.997 150 G CA 0.353 45.432 45.100 -0.035 0.000 0.708 150 G HN 1.222 nan 8.290 nan 0.000 0.520 151 G N -2.957 105.447 108.800 -0.659 0.000 2.664 151 G HA2 0.682 4.642 3.960 0.000 0.000 0.303 151 G HA3 0.682 4.642 3.960 0.000 0.000 0.303 151 G C 0.978 175.214 174.900 -1.106 0.000 1.243 151 G CA 1.166 45.501 45.100 -1.275 0.000 0.826 151 G HN 2.016 nan 8.290 nan 0.000 0.498 152 G N -0.881 107.411 108.800 -0.846 0.000 2.246 152 G HA2 -0.110 3.850 3.960 0.000 0.000 0.273 152 G HA3 -0.110 3.850 3.960 0.000 0.000 0.273 152 G C 0.119 174.751 174.900 -0.447 0.000 1.055 152 G CA 0.478 45.276 45.100 -0.503 0.000 0.851 152 G HN 0.908 nan 8.290 nan 0.000 0.500 153 F N 0.311 119.960 119.950 -0.501 0.000 2.450 153 F HA 0.528 5.055 4.527 0.000 0.000 0.339 153 F C 1.079 176.599 175.800 -0.467 0.000 1.146 153 F CA -0.755 56.896 58.000 -0.582 0.000 1.267 153 F CB 0.642 39.067 39.000 -0.958 0.000 1.178 153 F HN 0.195 nan 8.300 nan 0.000 0.585 154 E N 0.977 121.238 120.200 0.102 0.000 2.246 154 E HA 0.128 4.478 4.350 0.000 0.000 0.266 154 E C 0.489 177.315 176.600 0.376 0.000 0.880 154 E CA -0.377 56.160 56.400 0.229 0.000 0.762 154 E CB 1.727 31.493 29.700 0.110 0.000 1.180 154 E HN 0.746 nan 8.360 nan 0.000 0.416 155 E N 3.214 123.691 120.200 0.462 0.000 2.130 155 E HA -0.313 4.037 4.350 0.000 0.000 0.196 155 E C 1.426 178.121 176.600 0.159 0.000 0.998 155 E CA 1.217 57.782 56.400 0.274 0.000 0.806 155 E CB 0.009 29.777 29.700 0.114 0.000 0.738 155 E HN 0.466 nan 8.360 nan 0.000 0.459 156 Q N 1.146 121.026 119.800 0.133 0.000 2.488 156 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 156 Q C 0.665 176.750 176.000 0.142 0.000 0.967 156 Q CA 1.189 57.045 55.803 0.088 0.000 0.926 156 Q CB 0.085 28.862 28.738 0.065 0.000 0.992 156 Q HN 0.583 nan 8.270 nan 0.000 0.506 157 E N 1.176 121.500 120.200 0.206 0.000 2.526 157 E HA 0.105 4.455 4.350 0.000 0.000 0.208 157 E C -0.024 176.798 176.600 0.370 0.000 0.997 157 E CA 0.099 56.701 56.400 0.337 0.000 0.961 157 E CB 0.809 30.644 29.700 0.226 0.000 1.030 157 E HN 0.384 nan 8.360 nan 0.000 0.483 158 S N 0.261 116.123 115.700 0.269 0.000 2.600 158 S HA 0.244 4.714 4.470 0.000 0.000 0.265 158 S C -0.593 174.211 174.600 0.340 0.000 1.325 158 S CA -0.729 57.625 58.200 0.256 0.000 1.002 158 S CB 0.912 64.244 63.200 0.221 0.000 0.921 158 S HN 0.319 nan 8.310 nan 0.000 0.554 159 W N 1.273 122.618 121.300 0.075 0.000 2.538 159 W HA 0.615 5.275 4.660 0.000 0.000 0.322 159 W C -1.090 175.411 176.519 -0.030 0.000 1.028 159 W CA -0.325 57.046 57.345 0.045 0.000 1.228 159 W CB 1.733 31.125 29.460 -0.113 0.000 1.356 159 W HN 0.732 nan 8.180 nan 0.000 0.452 160 S N 3.619 118.935 115.700 -0.639 0.000 2.501 160 S HA 0.941 5.411 4.470 0.000 0.000 0.301 160 S C 0.051 173.773 174.600 -1.463 0.000 1.096 160 S CA 0.055 57.917 58.200 -0.563 0.000 1.063 160 S CB 1.599 64.780 63.200 -0.032 0.000 1.042 160 S HN 0.975 nan 8.310 nan 0.000 0.494 161 G N 1.837 109.855 108.800 -1.304 0.000 2.339 161 G HA2 0.238 4.198 3.960 0.000 0.000 0.275 161 G HA3 0.238 4.198 3.960 0.000 0.000 0.275 161 G C -2.223 172.132 174.900 -0.908 0.000 1.323 161 G CA -0.884 42.938 45.100 -2.129 0.000 0.927 161 G HN 0.573 nan 8.290 nan 0.000 0.486 162 E N -0.653 119.188 120.200 -0.598 0.000 2.195 162 E HA 0.683 5.033 4.350 0.000 0.000 0.271 162 E C -0.926 175.833 176.600 0.264 0.000 0.923 162 E CA -0.707 55.643 56.400 -0.083 0.000 0.790 162 E CB 2.904 32.480 29.700 -0.206 0.000 1.155 162 E HN 0.537 nan 8.360 nan 0.000 0.402 163 L N 1.342 122.815 121.223 0.416 0.000 2.401 163 L HA 0.687 5.027 4.340 0.000 0.000 0.266 163 L C -1.139 175.828 176.870 0.163 0.000 0.991 163 L CA -0.254 54.784 54.840 0.331 0.000 0.818 163 L CB 2.034 44.262 42.059 0.283 0.000 1.321 163 L HN 0.605 nan 8.230 nan 0.000 0.413 164 S N 1.829 117.476 115.700 -0.089 0.000 2.588 164 S HA 0.387 4.857 4.470 0.000 0.000 0.269 164 S C -1.063 173.123 174.600 -0.689 0.000 1.157 164 S CA -0.309 57.650 58.200 -0.403 0.000 0.824 164 S CB 1.506 64.615 63.200 -0.151 0.000 1.126 164 S HN 0.866 nan 8.310 nan 0.000 0.464 165 D N 0.676 120.500 120.400 -0.960 0.000 2.689 165 D HA -0.160 4.480 4.640 0.000 0.000 0.237 165 D C -0.624 175.416 176.300 -0.434 0.000 1.148 165 D CA 0.668 54.378 54.000 -0.483 0.000 0.656 165 D CB -1.056 39.650 40.800 -0.157 0.000 1.050 165 D HN 0.508 nan 8.370 nan 0.000 0.426 166 L N 1.390 122.193 121.223 -0.700 0.000 2.369 166 L HA 0.260 4.600 4.340 0.000 0.000 0.279 166 L C -0.278 176.546 176.870 -0.077 0.000 1.108 166 L CA 0.519 55.170 54.840 -0.314 0.000 0.852 166 L CB 0.868 42.767 42.059 -0.266 0.000 1.169 166 L HN -0.011 nan 8.230 nan 0.000 0.452 167 Q N 5.098 124.809 119.800 -0.148 0.000 2.321 167 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 167 Q C -1.359 174.365 176.000 -0.460 0.000 1.032 167 Q CA -0.563 55.032 55.803 -0.347 0.000 0.784 167 Q CB 2.469 30.969 28.738 -0.396 0.000 1.264 167 Q HN 0.487 nan 8.270 nan 0.000 0.448 168 V N 2.126 121.693 119.914 -0.578 0.000 2.588 168 V HA 0.555 4.675 4.120 0.000 0.000 0.304 168 V C -0.734 175.096 176.094 -0.439 0.000 1.042 168 V CA -0.791 61.277 62.300 -0.387 0.000 0.877 168 V CB 2.113 33.752 31.823 -0.306 0.000 0.996 168 V HN 0.616 nan 8.190 nan 0.000 0.425 169 W N 2.066 123.307 121.300 -0.098 0.000 2.781 169 W HA 0.395 5.055 4.660 0.000 0.000 0.345 169 W C -0.237 176.236 176.519 -0.077 0.000 1.085 169 W CA -0.667 56.636 57.345 -0.069 0.000 1.198 169 W CB 2.270 31.696 29.460 -0.057 0.000 1.423 169 W HN 0.776 nan 8.180 nan 0.000 0.532 170 D N -0.126 120.372 120.400 0.164 0.000 2.706 170 D HA 0.110 4.750 4.640 0.000 0.000 0.236 170 D C -0.075 176.264 176.300 0.066 0.000 1.231 170 D CA 0.258 54.304 54.000 0.077 0.000 0.828 170 D CB 0.184 41.008 40.800 0.040 0.000 1.015 170 D HN 0.273 nan 8.370 nan 0.000 0.484 171 E N -0.596 119.657 120.200 0.089 0.000 2.416 171 E HA 0.643 4.993 4.350 0.000 0.000 0.273 171 E C -1.143 175.447 176.600 -0.017 0.000 0.935 171 E CA -1.473 54.933 56.400 0.010 0.000 0.784 171 E CB 2.076 31.769 29.700 -0.011 0.000 1.301 171 E HN 0.087 nan 8.360 nan 0.000 0.454 172 A N 2.222 125.003 122.820 -0.064 0.000 2.582 172 A HA 0.340 4.660 4.320 0.000 0.000 0.336 172 A C -0.450 177.071 177.584 -0.104 0.000 1.445 172 A CA -0.468 51.531 52.037 -0.063 0.000 0.997 172 A CB -0.463 18.489 19.000 -0.081 0.000 1.148 172 A HN 0.332 nan 8.150 nan 0.000 0.514 173 L N 2.156 123.278 121.223 -0.167 0.000 2.529 173 L HA 0.120 4.460 4.340 0.000 0.000 0.287 173 L C 1.662 178.414 176.870 -0.197 0.000 1.241 173 L CA 1.047 55.727 54.840 -0.267 0.000 0.857 173 L CB 0.205 42.001 42.059 -0.438 0.000 1.113 173 L HN 0.801 nan 8.230 nan 0.000 0.504 174 T N -1.365 113.080 114.554 -0.181 0.000 2.788 174 T HA 0.135 4.485 4.350 0.000 0.000 0.287 174 T C 1.266 175.879 174.700 -0.145 0.000 1.007 174 T CA -0.152 61.889 62.100 -0.100 0.000 1.005 174 T CB 0.629 69.468 68.868 -0.047 0.000 1.012 174 T HN 0.628 nan 8.240 nan 0.000 0.530 175 T N 0.155 114.705 114.554 -0.007 0.000 2.720 175 T HA -0.149 4.201 4.350 0.000 0.000 0.268 175 T C 1.640 176.317 174.700 -0.038 0.000 1.037 175 T CA 2.112 64.245 62.100 0.053 0.000 1.144 175 T CB -0.730 68.276 68.868 0.230 0.000 0.864 175 T HN 0.922 nan 8.240 nan 0.000 0.444 176 H N 1.117 120.141 119.070 -0.077 0.000 2.357 176 H HA 0.021 4.577 4.556 0.000 0.000 0.301 176 H C 2.322 177.564 175.328 -0.144 0.000 1.082 176 H CA 1.625 57.621 56.048 -0.087 0.000 1.342 176 H CB -0.144 29.578 29.762 -0.067 0.000 1.389 176 H HN 0.376 nan 8.280 nan 0.000 0.511 177 Q N -0.370 119.241 119.800 -0.315 0.000 2.124 177 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 177 Q C 2.498 178.229 176.000 -0.448 0.000 0.977 177 Q CA 1.522 57.079 55.803 -0.410 0.000 0.850 177 Q CB 0.084 28.618 28.738 -0.340 0.000 0.901 177 Q HN 0.352 nan 8.270 nan 0.000 0.429 178 V N 1.190 120.824 119.914 -0.467 0.000 2.407 178 V HA -0.269 3.851 4.120 0.000 0.000 0.248 178 V C 2.452 178.331 176.094 -0.359 0.000 1.055 178 V CA 1.994 64.003 62.300 -0.485 0.000 1.049 178 V CB -0.737 30.566 31.823 -0.866 0.000 0.662 178 V HN 0.487 nan 8.190 nan 0.000 0.455 179 S N 0.793 116.301 115.700 -0.320 0.000 2.402 179 S HA -0.204 4.266 4.470 0.000 0.000 0.229 179 S C 2.031 176.469 174.600 -0.271 0.000 1.021 179 S CA 1.696 59.754 58.200 -0.236 0.000 0.974 179 S CB -0.822 62.283 63.200 -0.158 0.000 0.800 179 S HN 0.753 nan 8.310 nan 0.000 0.484 180 T N -0.489 113.852 114.554 -0.355 0.000 3.023 180 T HA 0.129 4.479 4.350 0.000 0.000 0.266 180 T C 1.699 176.272 174.700 -0.212 0.000 1.093 180 T CA 0.822 62.755 62.100 -0.279 0.000 1.129 180 T CB -0.617 68.063 68.868 -0.313 0.000 0.899 180 T HN 0.249 nan 8.240 nan 0.000 0.491 181 V N 1.811 121.579 119.914 -0.243 0.000 2.407 181 V HA 0.101 4.221 4.120 0.000 0.000 0.245 181 V C 3.247 179.156 176.094 -0.308 0.000 1.041 181 V CA 1.374 63.574 62.300 -0.167 0.000 1.040 181 V CB -1.289 30.475 31.823 -0.098 0.000 0.671 181 V HN 0.638 nan 8.190 nan 0.000 0.455 182 A N -0.559 121.938 122.820 -0.538 0.000 1.930 182 A HA -0.118 4.202 4.320 0.000 0.000 0.217 182 A C 1.716 179.091 177.584 -0.349 0.000 1.175 182 A CA 1.217 52.764 52.037 -0.815 0.000 0.627 182 A CB -0.543 18.074 19.000 -0.638 0.000 0.815 182 A HN 0.443 nan 8.150 nan 0.000 0.443 183 S N -0.784 114.785 115.700 -0.217 0.000 2.737 183 S HA -0.046 4.424 4.470 0.000 0.000 0.315 183 S C 1.205 175.748 174.600 -0.095 0.000 1.236 183 S CA 0.079 58.206 58.200 -0.122 0.000 1.093 183 S CB -0.243 62.898 63.200 -0.098 0.000 0.832 183 S HN 0.453 nan 8.310 nan 0.000 0.507 184 c N 4.197 122.755 118.600 -0.070 0.000 2.429 184 c HA -0.091 4.479 4.570 0.000 0.000 0.277 184 c C 1.935 175.998 174.090 -0.044 0.000 1.262 184 c CA 1.218 57.512 56.329 -0.058 0.000 1.733 184 c CB -1.593 40.886 42.510 -0.051 0.000 2.010 184 c HN 1.037 nan 8.230 nan 0.000 0.483 185 N N 0.017 118.696 118.700 -0.035 0.000 2.251 185 N HA 0.249 4.989 4.740 0.000 0.000 0.217 185 N C 0.479 175.975 175.510 -0.024 0.000 1.124 185 N CA 0.439 53.475 53.050 -0.024 0.000 0.843 185 N CB -0.098 38.379 38.487 -0.016 0.000 1.024 185 N HN 0.391 nan 8.380 nan 0.000 0.501 186 G N 0.929 109.709 108.800 -0.034 0.000 2.504 186 G HA2 0.254 4.214 3.960 0.000 0.000 0.257 186 G HA3 0.254 4.214 3.960 0.000 0.000 0.257 186 G C 0.922 175.810 174.900 -0.020 0.000 1.451 186 G CA -0.424 44.656 45.100 -0.034 0.000 1.059 186 G HN 0.321 nan 8.290 nan 0.000 0.550 187 I N -3.261 117.299 120.570 -0.017 0.000 3.111 187 I HA 0.182 4.352 4.170 0.000 0.000 0.272 187 I C 0.411 176.539 176.117 0.019 0.000 1.268 187 I CA 0.039 61.340 61.300 0.003 0.000 1.467 187 I CB -0.150 37.854 38.000 0.006 0.000 1.087 187 I HN 0.096 nan 8.210 nan 0.000 0.467 188 R N 0.483 120.991 120.500 0.013 0.000 3.059 188 R HA -0.112 4.228 4.340 0.000 0.000 0.251 188 R C -2.204 174.146 176.300 0.084 0.000 0.886 188 R CA 0.123 56.247 56.100 0.039 0.000 0.634 188 R CB -2.184 28.133 30.300 0.028 0.000 1.282 188 R HN 0.382 nan 8.270 nan 0.000 0.487 189 P HA 0.075 nan 4.420 nan 0.000 0.269 189 P C -0.082 177.352 177.300 0.223 0.000 1.217 189 P CA 0.141 63.375 63.100 0.224 0.000 0.783 189 P CB 0.600 32.502 31.700 0.336 0.000 0.898 190 R N 0.966 121.566 120.500 0.166 0.000 2.437 190 R HA 0.538 4.878 4.340 0.000 0.000 0.310 190 R C 0.424 176.540 176.300 -0.307 0.000 0.955 190 R CA -0.809 55.268 56.100 -0.038 0.000 0.851 190 R CB 1.617 31.915 30.300 -0.002 0.000 1.161 190 R HN 0.549 nan 8.270 nan 0.000 0.446 191 G N 1.330 109.605 108.800 -0.876 0.000 2.554 191 G HA2 -0.106 3.854 3.960 0.000 0.000 0.238 191 G HA3 -0.106 3.854 3.960 0.000 0.000 0.238 191 G C 0.824 175.313 174.900 -0.685 0.000 1.259 191 G CA -0.500 43.653 45.100 -1.579 0.000 0.843 191 G HN 0.835 nan 8.290 nan 0.000 0.582 192 N N 0.789 119.169 118.700 -0.533 0.000 2.424 192 N HA -0.092 4.648 4.740 0.000 0.000 0.178 192 N C 1.549 176.979 175.510 -0.134 0.000 1.060 192 N CA 0.851 53.804 53.050 -0.162 0.000 0.901 192 N CB 0.141 38.637 38.487 0.016 0.000 0.979 192 N HN 0.262 nan 8.380 nan 0.000 0.451 193 V N 0.692 120.492 119.914 -0.191 0.000 2.436 193 V HA 0.273 4.393 4.120 0.000 0.000 0.240 193 V C 1.087 177.095 176.094 -0.144 0.000 1.040 193 V CA 0.720 62.944 62.300 -0.127 0.000 1.052 193 V CB 0.175 31.929 31.823 -0.114 0.000 0.707 193 V HN 0.132 nan 8.190 nan 0.000 0.469 194 I N -0.008 120.433 120.570 -0.216 0.000 2.499 194 I HA 0.374 4.544 4.170 0.000 0.000 0.288 194 I C -0.736 175.293 176.117 -0.146 0.000 1.048 194 I CA -0.047 61.154 61.300 -0.165 0.000 1.062 194 I CB 2.073 39.910 38.000 -0.271 0.000 1.238 194 I HN 0.076 nan 8.210 nan 0.000 0.426 195 S N 6.795 122.488 115.700 -0.011 0.000 2.498 195 S HA 0.273 4.743 4.470 0.000 0.000 0.317 195 S C -0.622 174.115 174.600 0.229 0.000 1.090 195 S CA -0.563 57.652 58.200 0.025 0.000 1.089 195 S CB 0.888 64.083 63.200 -0.009 0.000 0.997 195 S HN 0.624 nan 8.310 nan 0.000 0.470 196 W N 7.485 128.811 121.300 0.044 0.000 2.513 196 W HA -0.052 4.608 4.660 0.000 0.000 0.339 196 W C 0.196 176.810 176.519 0.158 0.000 1.257 196 W CA 0.145 57.572 57.345 0.137 0.000 1.280 196 W CB 0.099 29.611 29.460 0.087 0.000 1.214 196 W HN 0.813 nan 8.180 nan 0.000 0.567 197 M N 2.813 122.237 119.600 -0.293 0.000 2.907 197 M HA -0.306 4.174 4.480 0.000 0.000 0.186 197 M C 0.393 176.616 176.300 -0.127 0.000 0.631 197 M CA 1.646 56.739 55.300 -0.344 0.000 0.700 197 M CB -2.168 30.168 32.600 -0.440 0.000 2.523 197 M HN 0.640 nan 8.290 nan 0.000 0.323 198 E N -0.514 119.688 120.200 0.003 0.000 2.511 198 E HA 0.115 4.465 4.350 0.000 0.000 0.209 198 E C -0.180 176.449 176.600 0.048 0.000 0.986 198 E CA -0.040 56.365 56.400 0.008 0.000 0.974 198 E CB 0.774 30.488 29.700 0.024 0.000 1.030 198 E HN 0.407 nan 8.360 nan 0.000 0.490 199 D N 0.839 121.323 120.400 0.141 0.000 2.481 199 D HA 0.182 4.822 4.640 0.000 0.000 0.246 199 D C -0.761 175.680 176.300 0.235 0.000 1.109 199 D CA -0.139 53.997 54.000 0.227 0.000 0.845 199 D CB 2.025 43.032 40.800 0.344 0.000 1.160 199 D HN -0.135 nan 8.370 nan 0.000 0.534 200 S N 1.722 117.455 115.700 0.055 0.000 2.558 200 S HA 0.239 4.709 4.470 0.000 0.000 0.291 200 S C -0.075 174.468 174.600 -0.095 0.000 1.306 200 S CA 0.086 58.203 58.200 -0.138 0.000 1.056 200 S CB -0.021 63.111 63.200 -0.113 0.000 0.836 200 S HN 0.397 nan 8.310 nan 0.000 0.504 201 F N -0.875 118.911 119.950 -0.273 0.000 2.619 201 F HA 0.683 5.210 4.527 0.000 0.000 0.308 201 F C -1.051 174.603 175.800 -0.243 0.000 1.097 201 F CA -1.531 56.227 58.000 -0.403 0.000 0.953 201 F CB 0.429 38.869 39.000 -0.934 0.000 1.287 201 F HN 0.208 nan 8.300 nan 0.000 0.446 202 V N 2.426 122.382 119.914 0.070 0.000 2.583 202 V HA 0.684 4.804 4.120 0.000 0.000 0.287 202 V C 0.331 176.476 176.094 0.085 0.000 1.051 202 V CA -0.175 62.145 62.300 0.034 0.000 1.010 202 V CB 0.887 32.738 31.823 0.047 0.000 0.988 202 V HN 1.111 nan 8.190 nan 0.000 0.478 203 A N 3.800 126.639 122.820 0.032 0.000 2.318 203 A HA 0.759 5.079 4.320 0.000 0.000 0.324 203 A C -0.677 176.861 177.584 -0.075 0.000 1.170 203 A CA -0.366 51.679 52.037 0.014 0.000 0.810 203 A CB 1.098 20.132 19.000 0.057 0.000 1.198 203 A HN 0.787 nan 8.150 nan 0.000 0.484 204 D N 0.701 120.997 120.400 -0.173 0.000 2.583 204 D HA 0.451 5.091 4.640 0.000 0.000 0.248 204 D C -1.105 175.187 176.300 -0.015 0.000 1.209 204 D CA 0.176 54.109 54.000 -0.111 0.000 0.848 204 D CB 1.478 42.194 40.800 -0.139 0.000 1.431 204 D HN 0.497 nan 8.370 nan 0.000 0.436 205 D N 0.886 121.334 120.400 0.081 0.000 2.699 205 D HA -0.059 4.581 4.640 0.000 0.000 0.239 205 D C 0.725 177.079 176.300 0.090 0.000 1.136 205 D CA 1.805 55.882 54.000 0.129 0.000 0.668 205 D CB -1.290 39.658 40.800 0.247 0.000 1.060 205 D HN 0.842 nan 8.370 nan 0.000 0.429 206 G N -1.599 107.230 108.800 0.050 0.000 2.198 206 G HA2 -0.171 3.789 3.960 0.000 0.000 0.257 206 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 206 G C 0.538 175.445 174.900 0.011 0.000 1.042 206 G CA 0.513 45.632 45.100 0.032 0.000 0.791 206 G HN 1.306 nan 8.290 nan 0.000 0.502 207 V N -1.741 118.160 119.914 -0.022 0.000 2.924 207 V HA 0.697 4.817 4.120 0.000 0.000 0.305 207 V C 0.968 177.016 176.094 -0.077 0.000 1.073 207 V CA -0.809 61.422 62.300 -0.114 0.000 1.098 207 V CB 1.327 33.008 31.823 -0.238 0.000 1.000 207 V HN 0.354 nan 8.190 nan 0.000 0.484 208 I N 2.969 123.485 120.570 -0.090 0.000 2.362 208 I HA 0.404 4.574 4.170 0.000 0.000 0.289 208 I C -0.411 175.703 176.117 -0.005 0.000 0.994 208 I CA -0.775 60.511 61.300 -0.023 0.000 1.158 208 I CB 1.809 39.818 38.000 0.014 0.000 1.315 208 I HN 0.433 nan 8.210 nan 0.000 0.451 209 V N 5.888 125.814 119.914 0.020 0.000 2.432 209 V HA 0.744 4.864 4.120 0.000 0.000 0.275 209 V C 0.647 176.783 176.094 0.069 0.000 1.043 209 V CA 0.012 62.342 62.300 0.051 0.000 0.925 209 V CB 0.724 32.568 31.823 0.034 0.000 0.985 209 V HN 1.018 nan 8.190 nan 0.000 0.466 210 G N 4.700 113.562 108.800 0.104 0.000 2.846 210 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 210 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 210 G C -1.581 173.390 174.900 0.119 0.000 1.242 210 G CA -0.588 44.580 45.100 0.114 0.000 0.800 210 G HN 0.347 nan 8.290 nan 0.000 0.538 211 I N 1.043 121.680 120.570 0.112 0.000 2.509 211 I HA 0.463 4.633 4.170 0.000 0.000 0.293 211 I C 0.158 176.231 176.117 -0.073 0.000 1.020 211 I CA -0.729 60.569 61.300 -0.002 0.000 1.088 211 I CB 1.505 39.455 38.000 -0.084 0.000 1.267 211 I HN 0.427 nan 8.210 nan 0.000 0.430 212 S N 4.842 120.454 115.700 -0.145 0.000 2.513 212 S HA 0.318 4.788 4.470 0.000 0.000 0.276 212 S C 0.089 174.407 174.600 -0.470 0.000 1.254 212 S CA -0.088 57.997 58.200 -0.193 0.000 1.053 212 S CB 0.091 63.035 63.200 -0.427 0.000 0.958 212 S HN 0.572 nan 8.310 nan 0.000 0.491 213 H N 4.131 123.180 119.070 -0.036 0.000 2.469 213 H HA 0.291 4.847 4.556 0.000 0.000 0.286 213 H C 1.162 176.398 175.328 -0.154 0.000 1.106 213 H CA -0.072 55.951 56.048 -0.042 0.000 1.055 213 H CB 0.157 29.966 29.762 0.078 0.000 1.618 213 H HN 0.699 nan 8.280 nan 0.000 0.559 214 M N -0.748 118.554 119.600 -0.497 0.000 2.132 214 M HA -0.159 4.322 4.480 0.000 0.000 0.263 214 M C 0.891 177.056 176.300 -0.223 0.000 1.065 214 M CA 1.871 56.850 55.300 -0.535 0.000 1.122 214 M CB 0.070 32.035 32.600 -1.058 0.000 1.365 214 M HN 0.435 nan 8.290 nan 0.000 0.411 215 c N -0.481 117.985 118.600 -0.224 0.000 2.480 215 c HA 0.261 4.832 4.570 0.000 0.000 0.304 215 c C 1.099 175.153 174.090 -0.060 0.000 1.399 215 c CA -0.256 56.001 56.329 -0.119 0.000 1.900 215 c CB 0.143 42.578 42.510 -0.125 0.000 2.194 215 c HN 0.440 nan 8.230 nan 0.000 0.550 216 S N 0.945 116.609 115.700 -0.061 0.000 2.449 216 S HA 0.637 5.107 4.470 0.000 0.000 0.310 216 S C -0.409 174.235 174.600 0.073 0.000 1.096 216 S CA -0.336 57.860 58.200 -0.006 0.000 1.095 216 S CB 0.947 64.135 63.200 -0.020 0.000 1.007 216 S HN 0.259 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.287 121.223 0.107 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.945 54.840 0.176 0.000 0.813 217 L CB 0.000 42.109 42.059 0.083 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502