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 3q08_1_E DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.655 176.600 0.092 0.000 0.988 8 K CA 0.000 56.313 56.287 0.044 0.000 0.838 8 K CB 0.000 32.517 32.500 0.028 0.000 1.064 9 I N 3.700 124.325 120.570 0.092 0.000 2.542 9 I HA 0.156 4.325 4.170 -0.002 0.000 0.278 9 I C -0.737 175.417 176.117 0.061 0.000 1.069 9 I CA -0.358 61.019 61.300 0.128 0.000 1.100 9 I CB 1.604 39.661 38.000 0.094 0.000 1.204 9 I HN 0.423 nan 8.210 nan 0.000 0.470 10 E N 5.579 125.820 120.200 0.068 0.000 2.194 10 E HA 0.177 4.526 4.350 -0.002 0.000 0.284 10 E C 0.940 177.548 176.600 0.013 0.000 1.035 10 E CA -0.367 56.052 56.400 0.032 0.000 0.836 10 E CB 1.708 31.428 29.700 0.034 0.000 1.070 10 E HN 0.487 nan 8.360 nan 0.000 0.401 11 R N 3.475 123.968 120.500 -0.011 0.000 2.134 11 R HA -0.229 4.110 4.340 -0.002 0.000 0.248 11 R C 1.894 178.182 176.300 -0.020 0.000 1.143 11 R CA 2.283 58.365 56.100 -0.030 0.000 0.957 11 R CB -0.593 29.687 30.300 -0.034 0.000 0.867 11 R HN 0.698 nan 8.270 nan 0.000 0.441 12 G N -0.906 107.891 108.800 -0.005 0.000 2.459 12 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 12 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 12 G C 1.353 176.259 174.900 0.010 0.000 1.183 12 G CA 1.373 46.474 45.100 0.003 0.000 0.776 12 G HN 0.429 nan 8.290 nan 0.000 0.552 13 T N 0.543 115.112 114.554 0.025 0.000 2.809 13 T HA 0.039 4.388 4.350 -0.002 0.000 0.260 13 T C 2.296 177.024 174.700 0.047 0.000 1.039 13 T CA 0.743 62.871 62.100 0.047 0.000 1.141 13 T CB -0.118 68.794 68.868 0.073 0.000 0.869 13 T HN 0.212 nan 8.240 nan 0.000 0.437 14 I N 0.874 121.459 120.570 0.026 0.000 2.361 14 I HA -0.087 4.082 4.170 -0.002 0.000 0.251 14 I C 1.598 177.658 176.117 -0.096 0.000 1.133 14 I CA 1.219 62.476 61.300 -0.072 0.000 1.413 14 I CB -0.005 37.865 38.000 -0.216 0.000 1.073 14 I HN 0.220 nan 8.210 nan 0.000 0.424 15 L N -0.379 120.805 121.223 -0.064 0.000 2.552 15 L HA -0.085 4.254 4.340 -0.002 0.000 0.227 15 L C 1.909 178.745 176.870 -0.056 0.000 1.146 15 L CA 0.681 55.480 54.840 -0.068 0.000 0.858 15 L CB -0.414 41.611 42.059 -0.057 0.000 0.969 15 L HN 0.185 nan 8.230 nan 0.000 0.451 16 T N -1.993 112.543 114.554 -0.029 0.000 2.969 16 T HA 0.107 4.456 4.350 -0.002 0.000 0.250 16 T C 0.755 175.453 174.700 -0.004 0.000 1.021 16 T CA 0.010 62.102 62.100 -0.012 0.000 1.003 16 T CB 0.418 69.290 68.868 0.007 0.000 1.040 16 T HN 0.212 nan 8.240 nan 0.000 0.492 17 Q N 2.160 121.965 119.800 0.009 0.000 2.227 17 Q HA 0.333 4.671 4.340 -0.002 0.000 0.245 17 Q C -2.464 173.539 176.000 0.005 0.000 0.926 17 Q CA -2.182 53.640 55.803 0.033 0.000 0.895 17 Q CB 1.094 29.897 28.738 0.109 0.000 1.230 17 Q HN 0.208 nan 8.270 nan 0.000 0.450 18 P HA 0.051 nan 4.420 nan 0.000 0.274 18 P C 0.046 177.335 177.300 -0.018 0.000 1.246 18 P CA 0.189 63.282 63.100 -0.012 0.000 0.795 18 P CB 0.614 32.310 31.700 -0.006 0.000 1.006 19 G N -0.481 108.268 108.800 -0.085 0.000 2.160 19 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.244 19 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.244 19 G C -0.222 174.502 174.900 -0.292 0.000 1.022 19 G CA -0.191 44.805 45.100 -0.173 0.000 0.741 19 G HN 0.507 nan 8.290 nan 0.000 0.508 20 V N 0.765 120.519 119.914 -0.266 0.000 2.427 20 V HA 0.671 4.790 4.120 -0.002 0.000 0.286 20 V C 0.328 176.250 176.094 -0.287 0.000 1.034 20 V CA -0.819 61.315 62.300 -0.276 0.000 0.893 20 V CB 1.135 32.843 31.823 -0.192 0.000 0.982 20 V HN 0.217 nan 8.190 nan 0.000 0.452 21 F N 2.612 122.599 119.950 0.061 0.000 2.410 21 F HA 0.612 5.139 4.527 -0.000 0.000 0.348 21 F C 1.025 176.844 175.800 0.033 0.000 1.106 21 F CA -0.284 57.768 58.000 0.085 0.000 1.163 21 F CB 1.052 40.081 39.000 0.048 0.000 1.129 21 F HN 0.530 nan 8.300 nan 0.000 0.516 22 G N 1.855 110.758 108.800 0.172 0.000 2.356 22 G HA2 0.561 4.520 3.960 -0.002 0.000 0.322 22 G HA3 0.561 4.520 3.960 -0.002 0.000 0.322 22 G C -1.564 173.281 174.900 -0.092 0.000 1.125 22 G CA -0.614 44.339 45.100 -0.244 0.000 0.885 22 G HN 0.486 nan 8.290 nan 0.000 0.467 23 V N 2.845 122.655 119.914 -0.174 0.000 2.357 23 V HA 0.335 4.453 4.120 -0.002 0.000 0.281 23 V C -0.803 175.247 176.094 -0.074 0.000 1.015 23 V CA -0.738 61.550 62.300 -0.021 0.000 0.827 23 V CB 0.477 32.309 31.823 0.015 0.000 1.018 23 V HN 0.605 nan 8.190 nan 0.000 0.432 24 F N 2.278 122.249 119.950 0.036 0.000 2.410 24 F HA 0.584 5.110 4.527 -0.003 0.000 0.348 24 F C 0.878 176.785 175.800 0.178 0.000 1.106 24 F CA -0.071 58.026 58.000 0.161 0.000 1.163 24 F CB 1.613 40.676 39.000 0.104 0.000 1.129 24 F HN 0.341 nan 8.300 nan 0.000 0.516 25 T N 4.297 119.122 114.554 0.453 0.000 2.985 25 T HA 0.361 4.710 4.350 -0.002 0.000 0.315 25 T C -0.404 174.513 174.700 0.362 0.000 1.001 25 T CA -0.739 61.544 62.100 0.305 0.000 1.016 25 T CB 0.749 69.807 68.868 0.316 0.000 0.993 25 T HN 0.202 nan 8.240 nan 0.000 0.454 26 M N 3.541 123.233 119.600 0.154 0.000 2.162 26 M HA 0.517 4.996 4.480 -0.002 0.000 0.356 26 M C -0.744 175.501 176.300 -0.091 0.000 1.303 26 M CA -0.310 55.057 55.300 0.112 0.000 1.116 26 M CB -0.292 32.318 32.600 0.017 0.000 1.632 26 M HN 0.467 nan 8.290 nan 0.000 0.469 27 F N 2.117 121.900 119.950 -0.278 0.000 2.508 27 F HA 0.582 5.108 4.527 -0.002 0.000 0.325 27 F C 0.182 175.731 175.800 -0.418 0.000 1.090 27 F CA -0.746 57.028 58.000 -0.376 0.000 0.945 27 F CB 1.592 40.096 39.000 -0.828 0.000 1.156 27 F HN 0.352 nan 8.300 nan 0.000 0.463 28 K N 4.749 125.183 120.400 0.056 0.000 2.463 28 K HA 0.476 4.795 4.320 -0.002 0.000 0.255 28 K C -1.258 175.409 176.600 0.111 0.000 0.942 28 K CA -0.545 55.729 56.287 -0.022 0.000 0.814 28 K CB 1.150 33.467 32.500 -0.305 0.000 1.122 28 K HN 0.693 nan 8.250 nan 0.000 0.425 29 L N 4.489 125.776 121.223 0.106 0.000 2.525 29 L HA 0.125 4.464 4.340 -0.002 0.000 0.278 29 L C 0.913 177.857 176.870 0.124 0.000 1.218 29 L CA 0.192 55.084 54.840 0.088 0.000 0.878 29 L CB 0.249 42.298 42.059 -0.017 0.000 1.127 29 L HN 0.548 nan 8.230 nan 0.000 0.492 30 R N 3.784 124.382 120.500 0.163 0.000 2.560 30 R HA 0.170 4.509 4.340 -0.002 0.000 0.270 30 R C -1.516 174.903 176.300 0.199 0.000 1.074 30 R CA -1.580 54.623 56.100 0.172 0.000 1.140 30 R CB 0.357 30.758 30.300 0.168 0.000 1.073 30 R HN 0.361 nan 8.270 nan 0.000 0.527 31 P HA -0.153 nan 4.420 nan 0.000 0.218 31 P C 0.198 177.593 177.300 0.158 0.000 1.149 31 P CA 1.186 64.375 63.100 0.148 0.000 0.817 31 P CB 0.097 31.858 31.700 0.101 0.000 0.785 32 D N -1.654 118.837 120.400 0.153 0.000 2.371 32 D HA -0.168 4.471 4.640 -0.002 0.000 0.234 32 D C 1.486 177.894 176.300 0.180 0.000 1.049 32 D CA 0.079 54.157 54.000 0.131 0.000 0.907 32 D CB -1.104 39.753 40.800 0.095 0.000 0.891 32 D HN 0.398 nan 8.370 nan 0.000 0.531 33 W N 1.952 123.280 121.300 0.046 0.000 2.519 33 W HA -0.035 4.624 4.660 -0.002 0.000 0.266 33 W C 0.697 177.233 176.519 0.028 0.000 1.253 33 W CA 0.259 57.628 57.345 0.041 0.000 1.274 33 W CB -0.050 29.447 29.460 0.062 0.000 1.114 33 W HN -0.096 nan 8.180 nan 0.000 0.596 34 N N 1.045 119.728 118.700 -0.028 0.000 2.459 34 N HA -0.099 4.639 4.740 -0.002 0.000 0.181 34 N C 1.189 176.601 175.510 -0.164 0.000 1.046 34 N CA 1.070 54.038 53.050 -0.137 0.000 0.904 34 N CB -0.180 38.303 38.487 -0.007 0.000 0.964 34 N HN 0.344 nan 8.380 nan 0.000 0.444 35 K N 0.290 120.623 120.400 -0.113 0.000 2.354 35 K HA 0.179 4.498 4.320 -0.002 0.000 0.194 35 K C 0.092 176.621 176.600 -0.119 0.000 1.038 35 K CA -0.113 56.120 56.287 -0.090 0.000 1.052 35 K CB 0.940 33.421 32.500 -0.032 0.000 0.861 35 K HN -0.135 nan 8.250 nan 0.000 0.535 36 V N 4.429 124.238 119.914 -0.175 0.000 2.584 36 V HA -0.036 4.083 4.120 -0.002 0.000 0.303 36 V C -2.263 173.677 176.094 -0.257 0.000 1.035 36 V CA -0.911 61.259 62.300 -0.216 0.000 1.172 36 V CB -0.050 31.582 31.823 -0.319 0.000 0.896 36 V HN 0.093 nan 8.190 nan 0.000 0.486 37 P HA 0.008 nan 4.420 nan 0.000 0.261 37 P C -0.079 177.121 177.300 -0.166 0.000 1.203 37 P CA 0.089 63.105 63.100 -0.140 0.000 0.767 37 P CB 0.395 32.041 31.700 -0.091 0.000 0.785 38 V N 3.790 123.606 119.914 -0.165 0.000 2.596 38 V HA 0.095 4.214 4.120 -0.002 0.000 0.260 38 V C 0.980 177.014 176.094 -0.100 0.000 0.968 38 V CA 2.104 64.317 62.300 -0.144 0.000 1.172 38 V CB -1.502 30.254 31.823 -0.111 0.000 1.014 38 V HN 0.865 nan 8.190 nan 0.000 0.468 39 A N 4.220 126.981 122.820 -0.097 0.000 3.563 39 A HA -0.029 4.289 4.320 -0.002 0.000 0.182 39 A C 1.530 179.081 177.584 -0.056 0.000 1.299 39 A CA 0.528 52.527 52.037 -0.064 0.000 1.187 39 A CB -0.854 18.113 19.000 -0.055 0.000 0.836 39 A HN 0.569 nan 8.150 nan 0.000 0.400 40 E N 0.309 120.467 120.200 -0.071 0.000 2.072 40 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 40 E C 2.126 178.698 176.600 -0.046 0.000 0.985 40 E CA 1.146 57.516 56.400 -0.051 0.000 0.801 40 E CB -0.052 29.613 29.700 -0.057 0.000 0.750 40 E HN 0.528 nan 8.360 nan 0.000 0.452 41 R N 0.279 120.690 120.500 -0.148 0.000 2.091 41 R HA -0.097 4.242 4.340 -0.002 0.000 0.238 41 R C 2.170 178.469 176.300 -0.001 0.000 1.136 41 R CA 1.208 57.194 56.100 -0.190 0.000 0.959 41 R CB 0.072 30.066 30.300 -0.510 0.000 0.856 41 R HN -0.042 nan 8.270 nan 0.000 0.437 42 K N -0.732 119.647 120.400 -0.035 0.000 2.228 42 K HA 0.016 4.335 4.320 -0.002 0.000 0.202 42 K C 1.852 178.459 176.600 0.011 0.000 1.051 42 K CA 1.091 57.375 56.287 -0.005 0.000 0.960 42 K CB -0.033 32.452 32.500 -0.025 0.000 0.743 42 K HN 0.274 nan 8.250 nan 0.000 0.458 43 G N 0.861 109.666 108.800 0.009 0.000 2.848 43 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.208 43 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.208 43 G C 1.501 176.424 174.900 0.038 0.000 1.152 43 G CA 0.710 45.820 45.100 0.017 0.000 0.789 43 G HN 0.288 nan 8.290 nan 0.000 0.531 44 A N 1.215 124.080 122.820 0.074 0.000 1.897 44 A HA 0.347 4.666 4.320 -0.002 0.000 0.215 44 A C 2.792 180.410 177.584 0.057 0.000 1.181 44 A CA 1.870 53.969 52.037 0.103 0.000 0.620 44 A CB -0.713 18.434 19.000 0.245 0.000 0.821 44 A HN 0.614 nan 8.150 nan 0.000 0.443 45 A N -0.160 122.684 122.820 0.041 0.000 1.883 45 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 45 A C 1.971 179.566 177.584 0.018 0.000 1.186 45 A CA 2.277 54.320 52.037 0.009 0.000 0.624 45 A CB -0.546 18.450 19.000 -0.007 0.000 0.822 45 A HN 0.506 nan 8.150 nan 0.000 0.444 46 E N 0.032 120.244 120.200 0.020 0.000 2.110 46 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 46 E C 1.949 178.569 176.600 0.033 0.000 0.988 46 E CA 1.657 58.070 56.400 0.022 0.000 0.804 46 E CB -0.275 29.434 29.700 0.016 0.000 0.745 46 E HN 0.715 nan 8.360 nan 0.000 0.458 47 E N -0.593 119.628 120.200 0.035 0.000 2.106 47 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 47 E C 1.964 178.600 176.600 0.060 0.000 0.984 47 E CA 1.236 57.657 56.400 0.036 0.000 0.806 47 E CB 0.145 29.858 29.700 0.021 0.000 0.750 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 V N 1.486 121.449 119.914 0.082 0.000 2.307 48 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 48 V C 2.517 178.697 176.094 0.144 0.000 1.045 48 V CA 1.970 64.361 62.300 0.152 0.000 1.024 48 V CB -0.505 31.421 31.823 0.170 0.000 0.651 48 V HN 0.243 nan 8.190 nan 0.000 0.449 49 K N 0.124 120.577 120.400 0.087 0.000 2.032 49 K HA -0.232 4.086 4.320 -0.002 0.000 0.209 49 K C 2.289 178.938 176.600 0.082 0.000 1.048 49 K CA 1.669 57.997 56.287 0.069 0.000 0.927 49 K CB -0.134 32.387 32.500 0.035 0.000 0.712 49 K HN 0.371 nan 8.250 nan 0.000 0.441 50 K N 0.438 120.883 120.400 0.075 0.000 2.097 50 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 50 K C 2.166 178.836 176.600 0.117 0.000 1.049 50 K CA 1.013 57.345 56.287 0.075 0.000 0.933 50 K CB -0.187 32.346 32.500 0.054 0.000 0.717 50 K HN 0.118 nan 8.250 nan 0.000 0.442 51 L N 1.544 122.857 121.223 0.150 0.000 2.017 51 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 51 L C 2.024 179.104 176.870 0.349 0.000 1.073 51 L CA 1.425 56.402 54.840 0.227 0.000 0.745 51 L CB -0.204 41.952 42.059 0.161 0.000 0.894 51 L HN 0.087 nan 8.230 nan 0.000 0.432 52 I N -0.366 120.383 120.570 0.299 0.000 2.286 52 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 52 I C 2.469 178.669 176.117 0.139 0.000 1.115 52 I CA 1.462 62.898 61.300 0.227 0.000 1.392 52 I CB -0.380 37.697 38.000 0.129 0.000 1.065 52 I HN 0.425 nan 8.210 nan 0.000 0.418 53 E N 1.945 122.212 120.200 0.111 0.000 2.051 53 E HA -0.294 4.055 4.350 -0.002 0.000 0.192 53 E C 2.142 178.785 176.600 0.073 0.000 0.991 53 E CA 1.696 58.137 56.400 0.068 0.000 0.799 53 E CB -0.304 29.425 29.700 0.048 0.000 0.748 53 E HN 0.277 nan 8.360 nan 0.000 0.449 54 K N -0.606 119.856 120.400 0.102 0.000 2.059 54 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 54 K C 0.949 177.525 176.600 -0.040 0.000 1.050 54 K CA 1.894 58.203 56.287 0.036 0.000 0.927 54 K CB -0.295 32.246 32.500 0.068 0.000 0.714 54 K HN 0.357 nan 8.250 nan 0.000 0.447 55 H N -0.167 118.954 119.070 0.085 0.000 2.567 55 H HA 0.144 4.699 4.556 -0.003 0.000 0.294 55 H C 1.066 176.382 175.328 -0.019 0.000 1.050 55 H CA 0.021 56.103 56.048 0.057 0.000 1.168 55 H CB 0.556 30.396 29.762 0.130 0.000 1.422 55 H HN 0.182 nan 8.280 nan 0.000 0.562 56 K N 0.275 120.708 120.400 0.054 0.000 2.113 56 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 56 K C 0.520 177.127 176.600 0.012 0.000 1.047 56 K CA 1.565 57.861 56.287 0.014 0.000 0.928 56 K CB 0.246 32.752 32.500 0.010 0.000 0.716 56 K HN 0.337 nan 8.250 nan 0.000 0.446 57 D N -0.619 119.792 120.400 0.018 0.000 2.349 57 D HA 0.020 4.659 4.640 -0.002 0.000 0.214 57 D C 0.730 177.063 176.300 0.056 0.000 1.063 57 D CA 0.258 54.276 54.000 0.030 0.000 0.847 57 D CB 0.334 41.144 40.800 0.016 0.000 0.933 57 D HN 0.227 nan 8.370 nan 0.000 0.513 58 N N 0.043 118.782 118.700 0.065 0.000 2.510 58 N HA 0.031 4.770 4.740 -0.002 0.000 0.186 58 N C 0.695 176.244 175.510 0.065 0.000 1.051 58 N CA 0.426 53.535 53.050 0.098 0.000 0.877 58 N CB 1.736 40.316 38.487 0.156 0.000 1.183 58 N HN 0.075 nan 8.380 nan 0.000 0.443 59 V N -1.186 118.722 119.914 -0.009 0.000 3.087 59 V HA 0.545 4.664 4.120 -0.002 0.000 0.306 59 V C -1.085 174.899 176.094 -0.184 0.000 1.187 59 V CA -1.293 60.937 62.300 -0.118 0.000 0.999 59 V CB 2.429 34.123 31.823 -0.216 0.000 1.049 59 V HN -0.094 nan 8.190 nan 0.000 0.431 60 L N 3.002 124.103 121.223 -0.203 0.000 2.275 60 L HA 0.762 5.100 4.340 -0.002 0.000 0.288 60 L C -0.379 176.332 176.870 -0.264 0.000 1.046 60 L CA 0.047 54.767 54.840 -0.201 0.000 0.805 60 L CB 1.376 43.338 42.059 -0.162 0.000 1.193 60 L HN 0.677 nan 8.230 nan 0.000 0.426 61 V N 4.754 124.507 119.914 -0.268 0.000 2.398 61 V HA 0.506 4.625 4.120 -0.002 0.000 0.286 61 V C -0.491 175.510 176.094 -0.154 0.000 1.026 61 V CA -0.686 61.465 62.300 -0.249 0.000 0.868 61 V CB 1.499 33.142 31.823 -0.300 0.000 0.982 61 V HN 0.693 nan 8.190 nan 0.000 0.443 62 D N 3.370 123.690 120.400 -0.133 0.000 2.481 62 D HA 0.670 5.309 4.640 -0.002 0.000 0.244 62 D C -1.115 174.887 176.300 -0.496 0.000 1.057 62 D CA -0.338 53.468 54.000 -0.322 0.000 0.848 62 D CB 3.056 43.702 40.800 -0.258 0.000 1.388 62 D HN 0.337 nan 8.370 nan 0.000 0.475 63 L N 2.187 122.892 121.223 -0.863 0.000 2.422 63 L HA 0.513 4.851 4.340 -0.002 0.000 0.264 63 L C -2.003 174.277 176.870 -0.982 0.000 0.984 63 L CA -0.479 53.815 54.840 -0.909 0.000 0.819 63 L CB 1.725 43.328 42.059 -0.761 0.000 1.330 63 L HN 0.303 nan 8.230 nan 0.000 0.410 64 Y N 3.896 123.897 120.300 -0.498 0.000 2.534 64 Y HA 0.620 5.168 4.550 -0.002 0.000 0.345 64 Y C -1.046 174.799 175.900 -0.091 0.000 1.031 64 Y CA -0.827 57.069 58.100 -0.341 0.000 1.022 64 Y CB 2.050 40.063 38.460 -0.745 0.000 1.292 64 Y HN 0.508 nan 8.280 nan 0.000 0.459 65 L N 2.609 123.978 121.223 0.244 0.000 2.276 65 L HA 0.499 4.838 4.340 -0.002 0.000 0.286 65 L C 0.651 177.682 176.870 0.267 0.000 1.024 65 L CA 0.167 55.140 54.840 0.222 0.000 0.826 65 L CB 0.960 43.098 42.059 0.132 0.000 1.211 65 L HN 0.865 nan 8.230 nan 0.000 0.422 66 T N 0.588 115.304 114.554 0.270 0.000 3.010 66 T HA 0.195 4.543 4.350 -0.002 0.000 0.257 66 T C 0.965 175.743 174.700 0.131 0.000 1.020 66 T CA -0.300 61.926 62.100 0.211 0.000 0.938 66 T CB -0.179 68.816 68.868 0.212 0.000 1.049 66 T HN 0.488 nan 8.240 nan 0.000 0.522 67 R N 1.210 121.788 120.500 0.131 0.000 2.537 67 R HA 0.359 4.698 4.340 -0.002 0.000 0.281 67 R C 1.568 177.913 176.300 0.074 0.000 0.988 67 R CA 1.633 57.787 56.100 0.091 0.000 1.077 67 R CB -0.510 29.848 30.300 0.098 0.000 0.932 67 R HN 0.473 nan 8.270 nan 0.000 0.409 68 G N 3.113 111.943 108.800 0.051 0.000 2.225 68 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.254 68 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.254 68 G C 0.439 175.362 174.900 0.039 0.000 0.988 68 G CA 0.398 45.524 45.100 0.044 0.000 0.625 68 G HN 0.559 nan 8.290 nan 0.000 0.527 69 L N -0.552 120.697 121.223 0.044 0.000 2.817 69 L HA 0.438 4.777 4.340 -0.002 0.000 0.248 69 L C 0.165 177.035 176.870 0.000 0.000 1.133 69 L CA 0.091 54.947 54.840 0.028 0.000 0.935 69 L CB 0.535 42.625 42.059 0.051 0.000 1.266 69 L HN 0.028 nan 8.230 nan 0.000 0.535 70 E N -0.584 119.612 120.200 -0.005 0.000 2.275 70 E HA 0.266 4.615 4.350 -0.002 0.000 0.270 70 E C 0.204 176.768 176.600 -0.061 0.000 0.882 70 E CA -0.142 56.235 56.400 -0.037 0.000 0.758 70 E CB 2.166 31.842 29.700 -0.041 0.000 1.195 70 E HN -0.158 nan 8.360 nan 0.000 0.419 71 T N 1.301 115.809 114.554 -0.076 0.000 2.746 71 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 71 T C 0.922 175.508 174.700 -0.191 0.000 1.039 71 T CA 1.343 63.382 62.100 -0.102 0.000 1.142 71 T CB -0.017 68.803 68.868 -0.079 0.000 0.866 71 T HN 0.357 nan 8.240 nan 0.000 0.444 72 N N 1.108 119.686 118.700 -0.202 0.000 2.273 72 N HA 0.219 4.957 4.740 -0.002 0.000 0.231 72 N C -0.758 174.553 175.510 -0.331 0.000 1.134 72 N CA -0.340 52.497 53.050 -0.356 0.000 0.856 72 N CB 0.581 38.958 38.487 -0.182 0.000 1.068 72 N HN 0.302 nan 8.380 nan 0.000 0.510 73 S N -1.893 113.679 115.700 -0.213 0.000 2.543 73 S HA 0.296 4.764 4.470 -0.002 0.000 0.274 73 S C -0.621 173.949 174.600 -0.051 0.000 1.149 73 S CA -0.883 57.235 58.200 -0.137 0.000 0.866 73 S CB 1.935 65.101 63.200 -0.056 0.000 1.111 73 S HN -0.134 nan 8.310 nan 0.000 0.457 74 D N 0.307 120.696 120.400 -0.018 0.000 2.338 74 D HA 0.302 4.941 4.640 -0.002 0.000 0.208 74 D C 0.153 176.635 176.300 0.304 0.000 0.997 74 D CA 1.117 55.202 54.000 0.142 0.000 0.880 74 D CB 0.299 41.230 40.800 0.218 0.000 0.980 74 D HN 0.615 nan 8.370 nan 0.000 0.509 75 F N -0.073 119.958 119.950 0.134 0.000 2.719 75 F HA 0.531 5.057 4.527 -0.002 0.000 0.309 75 F C -1.893 174.079 175.800 0.286 0.000 1.138 75 F CA -1.871 56.204 58.000 0.124 0.000 0.943 75 F CB 0.711 39.664 39.000 -0.078 0.000 1.304 75 F HN -0.221 nan 8.300 nan 0.000 0.445 76 F N 0.187 120.244 119.950 0.178 0.000 2.608 76 F HA 0.835 5.360 4.527 -0.003 0.000 0.309 76 F C -2.224 173.696 175.800 0.200 0.000 1.103 76 F CA -2.011 56.101 58.000 0.186 0.000 0.954 76 F CB 1.214 40.329 39.000 0.192 0.000 1.267 76 F HN 0.478 nan 8.300 nan 0.000 0.444 77 F N 2.460 122.583 119.950 0.289 0.000 2.379 77 F HA 0.610 5.136 4.527 -0.001 0.000 0.332 77 F C 0.448 176.325 175.800 0.128 0.000 1.096 77 F CA -0.503 57.551 58.000 0.090 0.000 1.105 77 F CB 1.512 40.540 39.000 0.048 0.000 1.189 77 F HN 0.619 nan 8.300 nan 0.000 0.515 78 R N 3.651 124.261 120.500 0.183 0.000 2.387 78 R HA 0.557 4.896 4.340 -0.002 0.000 0.314 78 R C -1.629 174.541 176.300 -0.217 0.000 0.958 78 R CA -0.580 55.371 56.100 -0.248 0.000 0.846 78 R CB 0.779 30.865 30.300 -0.357 0.000 1.147 78 R HN 0.508 nan 8.270 nan 0.000 0.447 79 I N 3.667 124.047 120.570 -0.317 0.000 2.406 79 I HA 0.307 4.475 4.170 -0.002 0.000 0.290 79 I C -0.693 175.278 176.117 -0.244 0.000 0.999 79 I CA -0.982 60.169 61.300 -0.248 0.000 1.124 79 I CB 1.535 39.432 38.000 -0.172 0.000 1.289 79 I HN 0.647 nan 8.210 nan 0.000 0.441 80 N N 4.137 122.711 118.700 -0.210 0.000 2.405 80 N HA 0.819 5.558 4.740 -0.002 0.000 0.299 80 N C -0.658 174.763 175.510 -0.148 0.000 1.075 80 N CA -0.426 52.532 53.050 -0.154 0.000 0.884 80 N CB 2.398 40.794 38.487 -0.151 0.000 1.194 80 N HN 0.788 nan 8.380 nan 0.000 0.491 81 A N 0.706 123.474 122.820 -0.087 0.000 2.594 81 A HA 0.417 4.736 4.320 -0.002 0.000 0.295 81 A C -1.045 176.534 177.584 -0.009 0.000 1.071 81 A CA -0.573 51.438 52.037 -0.042 0.000 0.685 81 A CB 0.437 19.484 19.000 0.078 0.000 1.285 81 A HN 0.720 nan 8.150 nan 0.000 0.405 82 Y N 0.034 120.424 120.300 0.149 0.000 2.490 82 Y HA 0.142 4.691 4.550 -0.003 0.000 0.285 82 Y C 0.590 176.673 175.900 0.305 0.000 1.117 82 Y CA 1.042 59.234 58.100 0.153 0.000 1.262 82 Y CB 0.516 39.024 38.460 0.080 0.000 1.043 82 Y HN 0.634 nan 8.280 nan 0.000 0.553 83 D N -0.383 120.253 120.400 0.392 0.000 2.440 83 D HA 0.158 4.797 4.640 -0.002 0.000 0.239 83 D C 0.653 177.019 176.300 0.109 0.000 1.084 83 D CA -0.292 53.866 54.000 0.262 0.000 0.843 83 D CB 1.463 42.364 40.800 0.168 0.000 1.097 83 D HN -0.015 nan 8.370 nan 0.000 0.531 84 L N 4.473 125.590 121.223 -0.177 0.000 2.083 84 L HA -0.008 4.331 4.340 -0.002 0.000 0.209 84 L C 1.920 178.701 176.870 -0.149 0.000 1.083 84 L CA 2.212 56.819 54.840 -0.388 0.000 0.752 84 L CB -0.439 41.099 42.059 -0.867 0.000 0.899 84 L HN 0.524 nan 8.230 nan 0.000 0.433 85 A N -0.892 121.873 122.820 -0.092 0.000 1.972 85 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 85 A C 2.327 179.920 177.584 0.015 0.000 1.169 85 A CA 1.794 53.811 52.037 -0.034 0.000 0.635 85 A CB -0.439 18.554 19.000 -0.012 0.000 0.810 85 A HN 0.516 nan 8.150 nan 0.000 0.446 86 K N -0.339 120.087 120.400 0.043 0.000 2.062 86 K HA 0.020 4.339 4.320 -0.002 0.000 0.205 86 K C 2.368 179.017 176.600 0.081 0.000 1.051 86 K CA 0.946 57.286 56.287 0.088 0.000 0.941 86 K CB -0.333 32.236 32.500 0.115 0.000 0.719 86 K HN 0.411 nan 8.250 nan 0.000 0.440 87 A N 1.642 124.488 122.820 0.044 0.000 1.892 87 A HA -0.330 3.989 4.320 -0.002 0.000 0.218 87 A C 2.177 179.792 177.584 0.051 0.000 1.188 87 A CA 1.959 54.016 52.037 0.033 0.000 0.631 87 A CB -0.761 18.243 19.000 0.006 0.000 0.822 87 A HN 0.414 nan 8.150 nan 0.000 0.447 88 Q N -0.995 118.816 119.800 0.018 0.000 2.045 88 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 88 Q C 2.109 178.122 176.000 0.022 0.000 0.991 88 Q CA 2.550 58.361 55.803 0.013 0.000 0.851 88 Q CB -0.411 28.321 28.738 -0.009 0.000 0.911 88 Q HN 0.640 nan 8.270 nan 0.000 0.418 89 T N 0.655 115.234 114.554 0.042 0.000 2.720 89 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 89 T C 1.292 175.976 174.700 -0.027 0.000 1.037 89 T CA 1.472 63.600 62.100 0.048 0.000 1.144 89 T CB -0.499 68.443 68.868 0.123 0.000 0.864 89 T HN 0.398 nan 8.240 nan 0.000 0.444 90 F N 1.679 121.493 119.950 -0.226 0.000 2.113 90 F HA -0.060 4.466 4.527 -0.003 0.000 0.297 90 F C 2.138 177.782 175.800 -0.261 0.000 1.103 90 F CA 1.142 58.870 58.000 -0.454 0.000 1.248 90 F CB -0.342 38.385 39.000 -0.454 0.000 0.999 90 F HN -0.044 nan 8.300 nan 0.000 0.475 91 M N 0.153 119.675 119.600 -0.130 0.000 2.213 91 M HA -0.169 4.309 4.480 -0.002 0.000 0.263 91 M C 2.295 178.536 176.300 -0.097 0.000 1.062 91 M CA 1.433 56.649 55.300 -0.139 0.000 1.105 91 M CB -1.424 31.205 32.600 0.050 0.000 1.385 91 M HN 0.199 nan 8.290 nan 0.000 0.417 92 R N 0.290 120.734 120.500 -0.093 0.000 2.090 92 R HA -0.094 4.245 4.340 -0.002 0.000 0.228 92 R C 2.005 178.239 176.300 -0.110 0.000 1.110 92 R CA 1.240 57.307 56.100 -0.055 0.000 0.973 92 R CB 0.091 30.372 30.300 -0.031 0.000 0.869 92 R HN 0.444 nan 8.270 nan 0.000 0.440 93 E N -0.695 119.387 120.200 -0.197 0.000 2.152 93 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 93 E C 1.555 177.973 176.600 -0.304 0.000 0.983 93 E CA 0.736 57.007 56.400 -0.215 0.000 0.818 93 E CB -0.084 29.503 29.700 -0.187 0.000 0.758 93 E HN 0.284 nan 8.360 nan 0.000 0.467 94 F N 2.050 121.634 119.950 -0.609 0.000 2.171 94 F HA -0.131 4.395 4.527 -0.003 0.000 0.300 94 F C 1.827 177.463 175.800 -0.273 0.000 1.090 94 F CA 1.374 59.033 58.000 -0.568 0.000 1.293 94 F CB 0.127 38.634 39.000 -0.822 0.000 1.013 94 F HN -0.223 nan 8.300 nan 0.000 0.486 95 R N -0.654 119.646 120.500 -0.333 0.000 2.313 95 R HA 0.083 4.422 4.340 -0.002 0.000 0.199 95 R C 1.718 177.870 176.300 -0.247 0.000 0.958 95 R CA 0.665 56.599 56.100 -0.276 0.000 1.047 95 R CB -0.205 30.140 30.300 0.074 0.000 0.955 95 R HN 0.166 nan 8.270 nan 0.000 0.481 96 S N -0.272 115.276 115.700 -0.254 0.000 2.535 96 S HA 0.026 4.494 4.470 -0.002 0.000 0.214 96 S C 0.750 175.235 174.600 -0.192 0.000 0.980 96 S CA 0.136 58.235 58.200 -0.168 0.000 0.907 96 S CB 0.512 63.643 63.200 -0.116 0.000 0.790 96 S HN 0.190 nan 8.310 nan 0.000 0.510 97 T N 1.283 115.643 114.554 -0.324 0.000 2.788 97 T HA 0.122 4.471 4.350 -0.002 0.000 0.287 97 T C 1.575 176.148 174.700 -0.212 0.000 1.007 97 T CA 0.087 62.021 62.100 -0.278 0.000 1.005 97 T CB 0.838 69.451 68.868 -0.424 0.000 1.012 97 T HN 0.163 nan 8.240 nan 0.000 0.530 98 T N 2.096 116.593 114.554 -0.096 0.000 2.635 98 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 98 T C 2.069 176.778 174.700 0.015 0.000 1.040 98 T CA 2.011 64.120 62.100 0.016 0.000 1.156 98 T CB -0.460 68.476 68.868 0.113 0.000 0.863 98 T HN 0.558 nan 8.240 nan 0.000 0.430 99 V N 1.406 121.250 119.914 -0.118 0.000 2.358 99 V HA -0.025 4.094 4.120 -0.002 0.000 0.246 99 V C 2.904 178.805 176.094 -0.320 0.000 1.047 99 V CA 1.712 63.815 62.300 -0.328 0.000 1.035 99 V CB -1.763 29.819 31.823 -0.403 0.000 0.658 99 V HN 0.557 nan 8.190 nan 0.000 0.452 100 G N 0.164 108.598 108.800 -0.611 0.000 2.469 100 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 100 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 100 G C 1.653 176.443 174.900 -0.184 0.000 1.150 100 G CA 1.116 45.819 45.100 -0.661 0.000 0.763 100 G HN 0.512 nan 8.290 nan 0.000 0.561 101 K N -0.016 120.303 120.400 -0.134 0.000 2.280 101 K HA -0.030 4.288 4.320 -0.002 0.000 0.202 101 K C 1.315 177.952 176.600 0.062 0.000 1.047 101 K CA 1.041 57.320 56.287 -0.014 0.000 0.942 101 K CB -0.041 32.458 32.500 -0.001 0.000 0.739 101 K HN 0.316 nan 8.250 nan 0.000 0.457 102 N N -0.497 118.249 118.700 0.076 0.000 2.214 102 N HA 0.128 4.867 4.740 -0.002 0.000 0.214 102 N C -1.089 174.496 175.510 0.125 0.000 1.132 102 N CA -0.288 52.851 53.050 0.149 0.000 0.856 102 N CB 1.417 40.099 38.487 0.326 0.000 1.020 102 N HN 0.029 nan 8.380 nan 0.000 0.509 103 A N 0.127 123.043 122.820 0.160 0.000 2.393 103 A HA 0.481 4.800 4.320 -0.002 0.000 0.306 103 A C -1.283 176.501 177.584 0.334 0.000 1.050 103 A CA -0.822 51.378 52.037 0.272 0.000 0.724 103 A CB 1.348 20.598 19.000 0.417 0.000 1.248 103 A HN -0.022 nan 8.150 nan 0.000 0.424 104 D N 0.831 121.402 120.400 0.285 0.000 2.294 104 D HA 0.420 5.058 4.640 -0.002 0.000 0.250 104 D C -0.025 176.350 176.300 0.125 0.000 1.058 104 D CA -0.092 54.025 54.000 0.195 0.000 0.950 104 D CB 1.767 42.664 40.800 0.161 0.000 1.158 104 D HN 0.203 nan 8.370 nan 0.000 0.453 105 V N 1.844 121.677 119.914 -0.134 0.000 2.530 105 V HA 0.071 4.190 4.120 -0.002 0.000 0.282 105 V C 0.513 176.471 176.094 -0.226 0.000 1.048 105 V CA 0.023 62.100 62.300 -0.371 0.000 0.997 105 V CB 0.730 32.290 31.823 -0.439 0.000 0.987 105 V HN 0.496 nan 8.190 nan 0.000 0.477 106 F N 1.021 120.827 119.950 -0.240 0.000 2.712 106 F HA 0.389 4.916 4.527 -0.001 0.000 0.297 106 F C 1.121 176.846 175.800 -0.124 0.000 1.114 106 F CA 0.220 58.135 58.000 -0.141 0.000 1.305 106 F CB 0.803 39.740 39.000 -0.105 0.000 1.086 106 F HN 0.418 nan 8.300 nan 0.000 0.599 107 E N -0.524 119.669 120.200 -0.011 0.000 2.375 107 E HA 0.375 4.724 4.350 -0.002 0.000 0.280 107 E C -1.308 175.270 176.600 -0.036 0.000 0.972 107 E CA -0.232 56.152 56.400 -0.028 0.000 0.782 107 E CB 2.518 32.210 29.700 -0.014 0.000 1.229 107 E HN -0.198 nan 8.360 nan 0.000 0.439 108 T N 2.090 116.633 114.554 -0.017 0.000 2.971 108 T HA 0.553 4.902 4.350 -0.002 0.000 0.304 108 T C -0.580 174.145 174.700 0.042 0.000 1.038 108 T CA -0.577 61.539 62.100 0.026 0.000 1.007 108 T CB 0.836 69.702 68.868 -0.004 0.000 1.055 108 T HN 0.209 nan 8.240 nan 0.000 0.451 109 L N 2.576 123.860 121.223 0.102 0.000 2.381 109 L HA 0.750 5.089 4.340 -0.002 0.000 0.274 109 L C -0.631 176.330 176.870 0.150 0.000 0.988 109 L CA -1.096 53.794 54.840 0.083 0.000 0.824 109 L CB 1.969 44.028 42.059 0.001 0.000 1.263 109 L HN 0.357 nan 8.230 nan 0.000 0.410 110 V N 1.904 121.881 119.914 0.106 0.000 2.483 110 V HA 0.910 5.029 4.120 -0.002 0.000 0.295 110 V C 0.367 176.560 176.094 0.165 0.000 1.035 110 V CA -0.237 62.139 62.300 0.126 0.000 0.896 110 V CB 1.697 33.564 31.823 0.073 0.000 0.986 110 V HN 0.899 nan 8.190 nan 0.000 0.447 111 G N 2.351 111.292 108.800 0.236 0.000 2.684 111 G HA2 0.659 4.618 3.960 -0.002 0.000 0.290 111 G HA3 0.659 4.618 3.960 -0.002 0.000 0.290 111 G C -2.019 173.147 174.900 0.444 0.000 1.425 111 G CA -0.566 44.722 45.100 0.313 0.000 0.822 111 G HN 0.688 nan 8.290 nan 0.000 0.482 112 V N -0.412 119.745 119.914 0.405 0.000 2.841 112 V HA 0.721 4.839 4.120 -0.002 0.000 0.310 112 V C 0.043 176.276 176.094 0.232 0.000 1.090 112 V CA -0.467 61.969 62.300 0.227 0.000 0.930 112 V CB 2.245 34.090 31.823 0.036 0.000 1.014 112 V HN 0.888 nan 8.190 nan 0.000 0.425 113 T N 6.503 121.103 114.554 0.078 0.000 2.901 113 T HA 0.412 4.761 4.350 -0.002 0.000 0.301 113 T C -0.355 174.383 174.700 0.064 0.000 1.012 113 T CA 0.087 62.207 62.100 0.034 0.000 1.135 113 T CB 0.318 69.135 68.868 -0.083 0.000 0.936 113 T HN 0.712 nan 8.240 nan 0.000 0.539 114 K N 2.712 123.199 120.400 0.145 0.000 2.433 114 K HA 0.559 4.878 4.320 -0.002 0.000 0.252 114 K C -2.403 174.210 176.600 0.021 0.000 1.015 114 K CA -1.943 54.357 56.287 0.023 0.000 0.860 114 K CB 0.920 33.348 32.500 -0.119 0.000 1.359 114 K HN 0.320 nan 8.250 nan 0.000 0.452 115 P HA 0.064 nan 4.420 nan 0.000 0.272 115 P C -0.455 176.846 177.300 0.001 0.000 1.254 115 P CA -0.326 62.772 63.100 -0.005 0.000 0.795 115 P CB 0.389 32.077 31.700 -0.020 0.000 1.022 116 L N 1.751 122.982 121.223 0.014 0.000 2.455 116 L HA 0.018 4.356 4.340 -0.002 0.000 0.272 116 L C 1.596 178.441 176.870 -0.041 0.000 1.174 116 L CA 0.102 54.958 54.840 0.026 0.000 0.869 116 L CB -0.087 41.998 42.059 0.044 0.000 1.130 116 L HN 0.317 nan 8.230 nan 0.000 0.474 117 N N 1.454 120.092 118.700 -0.103 0.000 2.402 117 N HA -0.028 4.711 4.740 -0.002 0.000 0.174 117 N C 0.718 175.957 175.510 -0.451 0.000 1.027 117 N CA 1.052 53.885 53.050 -0.363 0.000 0.891 117 N CB 0.305 38.431 38.487 -0.601 0.000 1.016 117 N HN 0.535 nan 8.380 nan 0.000 0.439 118 Y N -0.218 120.120 120.300 0.062 0.000 2.921 118 Y HA 0.370 4.919 4.550 -0.002 0.000 0.246 118 Y C 0.720 176.647 175.900 0.045 0.000 1.030 118 Y CA -0.346 57.783 58.100 0.049 0.000 1.338 118 Y CB 0.415 38.908 38.460 0.055 0.000 1.493 118 Y HN -0.179 nan 8.280 nan 0.000 0.452 119 I N 2.686 123.401 120.570 0.241 0.000 2.293 119 I HA 0.137 4.306 4.170 -0.002 0.000 0.280 119 I C 0.493 176.672 176.117 0.103 0.000 1.075 119 I CA -0.085 61.306 61.300 0.151 0.000 1.702 119 I CB -1.993 36.094 38.000 0.144 0.000 1.477 119 I HN 0.128 nan 8.210 nan 0.000 0.733 120 S N 1.510 117.260 115.700 0.083 0.000 2.738 120 S HA 0.388 4.857 4.470 -0.002 0.000 0.284 120 S C 1.134 175.762 174.600 0.047 0.000 1.146 120 S CA -0.668 57.565 58.200 0.054 0.000 0.997 120 S CB 2.209 65.430 63.200 0.034 0.000 1.081 120 S HN 0.362 nan 8.310 nan 0.000 0.553 121 K N 0.120 120.541 120.400 0.035 0.000 2.057 121 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 121 K C 1.247 177.863 176.600 0.027 0.000 1.050 121 K CA 1.749 58.054 56.287 0.030 0.000 0.935 121 K CB -0.371 32.144 32.500 0.024 0.000 0.715 121 K HN 0.602 nan 8.250 nan 0.000 0.439 122 D N 0.276 120.690 120.400 0.024 0.000 2.097 122 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 122 D C 1.625 177.941 176.300 0.027 0.000 0.989 122 D CA 1.361 55.373 54.000 0.021 0.000 0.827 122 D CB 0.142 40.950 40.800 0.014 0.000 0.966 122 D HN 0.162 nan 8.370 nan 0.000 0.456 123 K N -0.868 119.555 120.400 0.037 0.000 2.242 123 K HA 0.139 4.457 4.320 -0.002 0.000 0.200 123 K C 0.512 177.145 176.600 0.055 0.000 1.050 123 K CA 0.303 56.619 56.287 0.049 0.000 0.981 123 K CB 0.582 33.122 32.500 0.066 0.000 0.795 123 K HN -0.158 nan 8.250 nan 0.000 0.477 124 S N 0.504 116.238 115.700 0.057 0.000 2.606 124 S HA 0.191 4.660 4.470 -0.002 0.000 0.156 124 S C -2.331 172.299 174.600 0.050 0.000 1.308 124 S CA -1.090 57.145 58.200 0.057 0.000 1.228 124 S CB 0.520 63.766 63.200 0.077 0.000 1.568 124 S HN -0.050 nan 8.310 nan 0.000 0.397 125 P HA -0.050 nan 4.420 nan 0.000 0.216 125 P C 1.688 179.009 177.300 0.035 0.000 1.150 125 P CA 1.507 64.628 63.100 0.035 0.000 0.837 125 P CB -0.244 31.472 31.700 0.027 0.000 0.786 126 G N 0.689 109.509 108.800 0.033 0.000 2.480 126 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.216 126 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.216 126 G C 1.733 176.656 174.900 0.037 0.000 1.200 126 G CA 0.754 45.873 45.100 0.031 0.000 0.782 126 G HN 0.232 nan 8.290 nan 0.000 0.554 127 L N 0.718 121.968 121.223 0.045 0.000 2.093 127 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 127 L C 2.734 179.640 176.870 0.059 0.000 1.085 127 L CA 1.092 55.964 54.840 0.054 0.000 0.755 127 L CB -0.465 41.633 42.059 0.064 0.000 0.904 127 L HN 0.309 nan 8.230 nan 0.000 0.435 128 N N 0.654 119.390 118.700 0.060 0.000 2.205 128 N HA -0.211 4.528 4.740 -0.002 0.000 0.186 128 N C 1.759 177.300 175.510 0.051 0.000 1.015 128 N CA 1.510 54.596 53.050 0.060 0.000 0.862 128 N CB 0.195 38.715 38.487 0.056 0.000 0.986 128 N HN 0.346 nan 8.380 nan 0.000 0.429 129 A N 0.647 123.493 122.820 0.043 0.000 1.855 129 A HA 0.061 4.380 4.320 -0.002 0.000 0.215 129 A C 2.418 180.026 177.584 0.040 0.000 1.191 129 A CA 1.743 53.803 52.037 0.037 0.000 0.613 129 A CB -1.497 17.521 19.000 0.030 0.000 0.829 129 A HN 0.427 nan 8.150 nan 0.000 0.442 130 G N 0.204 109.028 108.800 0.040 0.000 2.574 130 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 130 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 130 G C 1.504 176.435 174.900 0.051 0.000 1.173 130 G CA 1.580 46.705 45.100 0.041 0.000 0.772 130 G HN 0.519 nan 8.290 nan 0.000 0.585 131 L N 1.772 123.031 121.223 0.062 0.000 1.944 131 L HA -0.139 4.200 4.340 -0.002 0.000 0.218 131 L C 3.181 180.091 176.870 0.067 0.000 1.075 131 L CA 3.207 58.091 54.840 0.074 0.000 0.767 131 L CB -1.059 41.050 42.059 0.083 0.000 0.890 131 L HN 0.362 nan 8.230 nan 0.000 0.434 132 S N -1.419 114.316 115.700 0.059 0.000 2.442 132 S HA -0.085 4.384 4.470 -0.002 0.000 0.236 132 S C 1.315 175.945 174.600 0.050 0.000 1.007 132 S CA 0.672 58.904 58.200 0.053 0.000 0.965 132 S CB -1.092 62.135 63.200 0.045 0.000 0.773 132 S HN 0.644 nan 8.310 nan 0.000 0.504 133 S N 0.866 116.594 115.700 0.046 0.000 2.694 133 S HA 0.774 5.242 4.470 -0.002 0.000 0.211 133 S C -0.187 174.439 174.600 0.044 0.000 1.328 133 S CA -0.348 57.877 58.200 0.041 0.000 1.236 133 S CB 0.026 63.246 63.200 0.033 0.000 1.121 133 S HN 0.712 nan 8.310 nan 0.000 0.517 134 A N 0.958 123.812 122.820 0.056 0.000 2.515 134 A HA 0.872 5.191 4.320 -0.002 0.000 0.298 134 A C -0.381 177.251 177.584 0.081 0.000 1.059 134 A CA -0.711 51.363 52.037 0.061 0.000 0.698 134 A CB 1.955 20.996 19.000 0.067 0.000 1.289 134 A HN 0.593 nan 8.150 nan 0.000 0.404 135 T N 0.445 115.049 114.554 0.084 0.000 3.237 135 T HA 0.470 4.819 4.350 -0.002 0.000 0.319 135 T C -1.306 173.475 174.700 0.136 0.000 1.037 135 T CA -0.251 61.914 62.100 0.109 0.000 1.048 135 T CB 0.381 69.296 68.868 0.078 0.000 1.081 135 T HN 0.837 nan 8.240 nan 0.000 0.455 136 Y N 3.831 124.165 120.300 0.058 0.000 2.610 136 Y HA 0.483 5.032 4.550 -0.002 0.000 0.332 136 Y C 0.297 176.226 175.900 0.048 0.000 1.201 136 Y CA 0.813 58.951 58.100 0.063 0.000 1.465 136 Y CB 0.612 39.116 38.460 0.073 0.000 1.283 136 Y HN 0.640 nan 8.280 nan 0.000 0.563 137 S N 3.749 119.251 115.700 -0.330 0.000 2.500 137 S HA 0.746 5.215 4.470 -0.002 0.000 0.301 137 S C -0.204 174.240 174.600 -0.261 0.000 1.092 137 S CA -0.009 58.086 58.200 -0.176 0.000 1.030 137 S CB 1.251 64.363 63.200 -0.146 0.000 1.031 137 S HN 1.363 nan 8.310 nan 0.000 0.483 138 G N 4.002 112.799 108.800 -0.005 0.000 2.627 138 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.214 138 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.214 138 G C -2.982 172.028 174.900 0.182 0.000 1.331 138 G CA -0.954 44.167 45.100 0.035 0.000 0.891 138 G HN 0.612 nan 8.290 nan 0.000 0.539 139 P HA 0.408 nan 4.420 nan 0.000 0.264 139 P C 0.466 177.895 177.300 0.216 0.000 1.173 139 P CA 0.911 64.096 63.100 0.141 0.000 0.761 139 P CB 0.110 31.869 31.700 0.099 0.000 0.794 140 A N 5.871 128.758 122.820 0.112 0.000 2.540 140 A HA 0.241 4.560 4.320 -0.002 0.000 0.239 140 A C -1.713 175.884 177.584 0.022 0.000 1.061 140 A CA -0.859 51.200 52.037 0.037 0.000 0.758 140 A CB -1.189 17.800 19.000 -0.019 0.000 0.991 140 A HN 0.452 nan 8.150 nan 0.000 0.502 141 P HA 0.182 nan 4.420 nan 0.000 0.271 141 P C -0.022 177.221 177.300 -0.095 0.000 1.216 141 P CA -0.042 63.062 63.100 0.007 0.000 0.771 141 P CB 0.821 32.514 31.700 -0.011 0.000 0.864 142 R N 1.403 121.787 120.500 -0.193 0.000 2.265 142 R HA 0.126 4.465 4.340 -0.002 0.000 0.194 142 R C 0.019 176.016 176.300 -0.504 0.000 0.931 142 R CA 0.536 56.373 56.100 -0.437 0.000 1.032 142 R CB 0.091 29.983 30.300 -0.681 0.000 0.980 142 R HN 0.510 nan 8.270 nan 0.000 0.497 143 Y N -0.457 119.815 120.300 -0.046 0.000 2.393 143 Y HA 0.390 4.939 4.550 -0.002 0.000 0.341 143 Y C -0.216 175.619 175.900 -0.109 0.000 0.988 143 Y CA -1.149 56.910 58.100 -0.069 0.000 1.078 143 Y CB 1.918 40.321 38.460 -0.095 0.000 1.203 143 Y HN -0.339 nan 8.280 nan 0.000 0.453 144 V N 5.581 125.528 119.914 0.055 0.000 2.513 144 V HA 0.655 4.774 4.120 -0.002 0.000 0.299 144 V C -1.115 174.873 176.094 -0.177 0.000 1.035 144 V CA -0.698 61.525 62.300 -0.129 0.000 0.889 144 V CB 1.087 32.788 31.823 -0.203 0.000 0.988 144 V HN 0.593 nan 8.190 nan 0.000 0.440 145 I N 6.718 127.102 120.570 -0.310 0.000 2.498 145 I HA 0.567 4.736 4.170 -0.002 0.000 0.290 145 I C -0.555 175.433 176.117 -0.215 0.000 1.032 145 I CA -0.719 60.404 61.300 -0.295 0.000 1.073 145 I CB 1.606 39.320 38.000 -0.478 0.000 1.251 145 I HN 0.292 nan 8.210 nan 0.000 0.426 146 V N 6.845 126.621 119.914 -0.230 0.000 2.638 146 V HA 0.561 4.680 4.120 -0.002 0.000 0.306 146 V C -0.292 175.672 176.094 -0.217 0.000 1.052 146 V CA -0.405 61.751 62.300 -0.241 0.000 0.885 146 V CB 2.835 34.441 31.823 -0.362 0.000 0.999 146 V HN 0.529 nan 8.190 nan 0.000 0.424 147 I N 6.704 127.185 120.570 -0.150 0.000 2.540 147 I HA 0.352 4.521 4.170 -0.002 0.000 0.280 147 I C -2.693 173.367 176.117 -0.095 0.000 1.083 147 I CA -1.693 59.533 61.300 -0.122 0.000 1.080 147 I CB 2.797 40.746 38.000 -0.086 0.000 1.205 147 I HN 0.429 nan 8.210 nan 0.000 0.459 148 P HA 0.240 nan 4.420 nan 0.000 0.275 148 P C -0.766 176.568 177.300 0.057 0.000 1.227 148 P CA -0.245 62.838 63.100 -0.028 0.000 0.781 148 P CB 1.498 33.170 31.700 -0.045 0.000 0.906 149 V N 3.574 123.587 119.914 0.165 0.000 2.577 149 V HA 0.455 4.574 4.120 -0.002 0.000 0.303 149 V C 0.044 176.336 176.094 0.331 0.000 1.042 149 V CA -0.531 61.922 62.300 0.254 0.000 0.872 149 V CB 1.754 33.758 31.823 0.302 0.000 0.998 149 V HN 0.510 nan 8.190 nan 0.000 0.423 150 K N 4.316 124.880 120.400 0.273 0.000 2.324 150 K HA 0.677 4.995 4.320 -0.002 0.000 0.253 150 K C -0.889 175.893 176.600 0.305 0.000 0.932 150 K CA -0.752 55.699 56.287 0.273 0.000 0.799 150 K CB 1.932 34.544 32.500 0.186 0.000 1.154 150 K HN 0.636 nan 8.250 nan 0.000 0.425 151 K N 2.012 122.595 120.400 0.305 0.000 2.166 151 K HA 0.250 4.569 4.320 -0.002 0.000 0.245 151 K C -0.288 176.485 176.600 0.288 0.000 0.967 151 K CA -1.177 55.193 56.287 0.139 0.000 0.863 151 K CB 1.088 33.368 32.500 -0.368 0.000 1.107 151 K HN 0.762 nan 8.250 nan 0.000 0.436 152 N N 0.052 118.914 118.700 0.270 0.000 2.364 152 N HA 0.100 4.839 4.740 -0.002 0.000 0.264 152 N C 0.634 176.411 175.510 0.444 0.000 1.263 152 N CA -0.179 53.066 53.050 0.325 0.000 0.959 152 N CB 0.210 38.847 38.487 0.250 0.000 1.204 152 N HN 0.549 nan 8.380 nan 0.000 0.550 153 A N -0.631 122.407 122.820 0.363 0.000 2.019 153 A HA -0.153 4.165 4.320 -0.002 0.000 0.219 153 A C 1.853 179.624 177.584 0.312 0.000 1.164 153 A CA 1.076 53.327 52.037 0.356 0.000 0.644 153 A CB -0.687 18.443 19.000 0.218 0.000 0.805 153 A HN 0.733 nan 8.150 nan 0.000 0.449 154 E N -0.822 119.551 120.200 0.288 0.000 2.077 154 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 154 E C 1.829 178.540 176.600 0.186 0.000 0.989 154 E CA 1.020 57.575 56.400 0.259 0.000 0.800 154 E CB -0.379 29.514 29.700 0.322 0.000 0.746 154 E HN 0.922 nan 8.360 nan 0.000 0.452 155 W N 0.450 121.713 121.300 -0.062 0.000 2.354 155 W HA -0.217 4.441 4.660 -0.003 0.000 0.315 155 W C 1.435 177.754 176.519 -0.334 0.000 1.206 155 W CA 1.096 58.111 57.345 -0.550 0.000 1.290 155 W CB -0.907 28.110 29.460 -0.739 0.000 1.152 155 W HN 0.095 nan 8.180 nan 0.000 0.489 156 W N 0.892 122.242 121.300 0.083 0.000 2.525 156 W HA -0.139 4.521 4.660 0.001 0.000 0.259 156 W C 1.805 178.260 176.519 -0.108 0.000 1.253 156 W CA 0.941 58.280 57.345 -0.011 0.000 1.262 156 W CB -0.738 28.813 29.460 0.152 0.000 1.122 156 W HN -0.061 nan 8.180 nan 0.000 0.607 157 N N -0.456 118.304 118.700 0.100 0.000 2.353 157 N HA 0.077 4.816 4.740 -0.002 0.000 0.185 157 N C 0.509 175.981 175.510 -0.063 0.000 1.098 157 N CA 0.274 53.350 53.050 0.043 0.000 0.872 157 N CB -0.056 38.477 38.487 0.077 0.000 0.970 157 N HN -0.050 nan 8.380 nan 0.000 0.467 158 M N 0.459 119.935 119.600 -0.207 0.000 2.245 158 M HA 0.061 4.539 4.480 -0.002 0.000 0.330 158 M C 0.689 176.845 176.300 -0.240 0.000 1.098 158 M CA -0.173 54.957 55.300 -0.284 0.000 1.172 158 M CB 0.644 32.927 32.600 -0.529 0.000 1.467 158 M HN 0.089 nan 8.290 nan 0.000 0.454 159 S N 1.615 117.208 115.700 -0.179 0.000 2.585 159 S HA 0.206 4.675 4.470 -0.002 0.000 0.273 159 S C -2.097 172.422 174.600 -0.135 0.000 1.339 159 S CA -1.221 56.909 58.200 -0.117 0.000 1.028 159 S CB 0.470 63.622 63.200 -0.080 0.000 0.906 159 S HN 0.449 nan 8.310 nan 0.000 0.528 160 P HA -0.063 nan 4.420 nan 0.000 0.219 160 P C 0.913 178.218 177.300 0.009 0.000 1.146 160 P CA 1.103 64.209 63.100 0.010 0.000 0.808 160 P CB 0.023 31.743 31.700 0.033 0.000 0.779 161 E N -0.101 120.082 120.200 -0.029 0.000 2.072 161 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 161 E C 1.934 178.485 176.600 -0.083 0.000 0.985 161 E CA 1.173 57.554 56.400 -0.032 0.000 0.801 161 E CB -0.586 29.097 29.700 -0.028 0.000 0.750 161 E HN 0.415 nan 8.360 nan 0.000 0.452 162 E N 0.128 120.242 120.200 -0.143 0.000 2.107 162 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 162 E C 2.116 178.525 176.600 -0.318 0.000 0.982 162 E CA 0.638 56.920 56.400 -0.196 0.000 0.809 162 E CB -0.008 29.566 29.700 -0.209 0.000 0.756 162 E HN 0.110 nan 8.360 nan 0.000 0.459 163 R N 0.397 120.617 120.500 -0.467 0.000 2.090 163 R HA -0.080 4.259 4.340 -0.002 0.000 0.228 163 R C 2.408 178.377 176.300 -0.551 0.000 1.110 163 R CA 0.567 56.208 56.100 -0.766 0.000 0.973 163 R CB -0.302 29.397 30.300 -1.001 0.000 0.869 163 R HN 0.094 nan 8.270 nan 0.000 0.440 164 L N 1.983 123.036 121.223 -0.283 0.000 2.012 164 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 164 L C 2.174 178.972 176.870 -0.120 0.000 1.073 164 L CA 1.926 56.685 54.840 -0.135 0.000 0.748 164 L CB -0.474 41.642 42.059 0.095 0.000 0.891 164 L HN 0.035 nan 8.230 nan 0.000 0.431 165 K N -1.095 119.247 120.400 -0.097 0.000 2.147 165 K HA -0.192 4.126 4.320 -0.002 0.000 0.205 165 K C 1.795 178.368 176.600 -0.046 0.000 1.049 165 K CA 1.424 57.679 56.287 -0.055 0.000 0.936 165 K CB -0.045 32.429 32.500 -0.044 0.000 0.722 165 K HN 0.343 nan 8.250 nan 0.000 0.446 166 E N 0.263 120.417 120.200 -0.077 0.000 2.152 166 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 166 E C 1.874 178.484 176.600 0.018 0.000 0.983 166 E CA 0.870 57.279 56.400 0.015 0.000 0.818 166 E CB -0.007 29.770 29.700 0.127 0.000 0.758 166 E HN 0.366 nan 8.360 nan 0.000 0.467 167 M N 0.080 119.627 119.600 -0.087 0.000 2.388 167 M HA 0.021 4.499 4.480 -0.002 0.000 0.265 167 M C 1.663 177.977 176.300 0.023 0.000 1.088 167 M CA 0.806 56.045 55.300 -0.101 0.000 1.134 167 M CB -0.508 31.869 32.600 -0.373 0.000 1.384 167 M HN 0.079 nan 8.290 nan 0.000 0.447 168 E N -0.120 120.089 120.200 0.014 0.000 2.204 168 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 168 E C 2.096 178.734 176.600 0.063 0.000 0.989 168 E CA 0.813 57.243 56.400 0.051 0.000 0.824 168 E CB 0.099 29.820 29.700 0.035 0.000 0.756 168 E HN 0.210 nan 8.360 nan 0.000 0.477 169 V N 0.498 120.447 119.914 0.057 0.000 2.453 169 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 169 V C 2.171 178.314 176.094 0.081 0.000 1.048 169 V CA 2.125 64.460 62.300 0.057 0.000 1.049 169 V CB -0.485 31.366 31.823 0.047 0.000 0.672 169 V HN 0.354 nan 8.190 nan 0.000 0.457 170 H N 0.580 119.650 119.070 0.000 0.000 2.321 170 H HA -0.164 4.391 4.556 -0.002 0.000 0.300 170 H C 2.304 177.648 175.328 0.026 0.000 1.087 170 H CA 2.273 58.325 56.048 0.006 0.000 1.319 170 H CB -0.089 29.665 29.762 -0.013 0.000 1.379 170 H HN 0.377 nan 8.280 nan 0.000 0.501 171 T N -0.500 114.182 114.554 0.214 0.000 2.867 171 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 171 T C 1.851 176.591 174.700 0.066 0.000 1.057 171 T CA 1.446 63.635 62.100 0.149 0.000 1.136 171 T CB -0.359 68.604 68.868 0.158 0.000 0.874 171 T HN 0.459 nan 8.240 nan 0.000 0.466 172 T N 2.591 117.175 114.554 0.050 0.000 2.622 172 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 172 T C -0.233 174.482 174.700 0.024 0.000 1.047 172 T CA 1.344 63.464 62.100 0.033 0.000 1.159 172 T CB -1.224 67.660 68.868 0.027 0.000 0.863 172 T HN 0.424 nan 8.240 nan 0.000 0.422 173 P HA 0.070 nan 4.420 nan 0.000 0.241 173 P C 1.139 178.497 177.300 0.096 0.000 1.191 173 P CA 0.962 64.085 63.100 0.039 0.000 0.771 173 P CB -0.284 31.434 31.700 0.031 0.000 0.929 174 T N -3.657 110.931 114.554 0.057 0.000 3.037 174 T HA 0.130 4.478 4.350 -0.002 0.000 0.252 174 T C 1.930 176.716 174.700 0.142 0.000 1.073 174 T CA -0.027 62.138 62.100 0.109 0.000 1.091 174 T CB -0.949 67.875 68.868 -0.075 0.000 0.935 174 T HN -0.035 nan 8.240 nan 0.000 0.488 175 L N 1.190 122.464 121.223 0.085 0.000 2.079 175 L HA -0.071 4.268 4.340 -0.002 0.000 0.210 175 L C 3.260 180.158 176.870 0.048 0.000 1.081 175 L CA 1.370 56.255 54.840 0.074 0.000 0.752 175 L CB -0.758 41.331 42.059 0.050 0.000 0.896 175 L HN 0.409 nan 8.230 nan 0.000 0.433 176 A N -0.780 122.035 122.820 -0.009 0.000 1.986 176 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 176 A C 1.824 179.302 177.584 -0.178 0.000 1.171 176 A CA 1.604 53.559 52.037 -0.137 0.000 0.640 176 A CB -0.770 18.071 19.000 -0.265 0.000 0.811 176 A HN 0.474 nan 8.150 nan 0.000 0.451 177 Y N -0.562 119.727 120.300 -0.019 0.000 2.490 177 Y HA 0.225 4.774 4.550 -0.002 0.000 0.281 177 Y C 1.636 177.556 175.900 0.033 0.000 1.174 177 Y CA 0.089 58.181 58.100 -0.014 0.000 1.295 177 Y CB -0.114 38.318 38.460 -0.047 0.000 1.062 177 Y HN 0.182 nan 8.280 nan 0.000 0.522 178 L N -0.255 121.062 121.223 0.158 0.000 2.551 178 L HA -0.107 4.231 4.340 -0.002 0.000 0.228 178 L C 1.961 178.889 176.870 0.096 0.000 1.153 178 L CA 0.531 55.468 54.840 0.160 0.000 0.851 178 L CB -0.364 41.779 42.059 0.140 0.000 0.959 178 L HN 0.244 nan 8.230 nan 0.000 0.451 179 V N -4.839 115.068 119.914 -0.012 0.000 3.235 179 V HA 0.073 4.192 4.120 -0.002 0.000 0.259 179 V C 1.643 177.516 176.094 -0.369 0.000 1.133 179 V CA 1.069 63.278 62.300 -0.153 0.000 1.128 179 V CB -0.265 31.472 31.823 -0.144 0.000 0.757 179 V HN 0.331 nan 8.190 nan 0.000 0.469 180 N N -0.028 118.589 118.700 -0.137 0.000 2.463 180 N HA 0.262 5.001 4.740 -0.002 0.000 0.183 180 N C 0.006 175.630 175.510 0.190 0.000 1.064 180 N CA 0.714 53.730 53.050 -0.058 0.000 0.879 180 N CB 1.343 39.909 38.487 0.131 0.000 1.148 180 N HN 0.423 nan 8.380 nan 0.000 0.451 181 V N 1.279 121.398 119.914 0.341 0.000 2.733 181 V HA 0.350 4.469 4.120 -0.002 0.000 0.306 181 V C -0.609 175.767 176.094 0.470 0.000 1.084 181 V CA -1.011 61.558 62.300 0.449 0.000 0.905 181 V CB 2.534 34.598 31.823 0.401 0.000 1.010 181 V HN -0.071 nan 8.190 nan 0.000 0.424 182 K N 3.997 124.651 120.400 0.423 0.000 2.098 182 K HA 0.822 5.141 4.320 -0.002 0.000 0.258 182 K C -0.356 176.435 176.600 0.319 0.000 0.973 182 K CA -0.840 55.634 56.287 0.312 0.000 0.898 182 K CB 1.700 34.303 32.500 0.171 0.000 1.057 182 K HN 0.823 nan 8.250 nan 0.000 0.447 183 R N 0.604 121.243 120.500 0.232 0.000 2.698 183 R HA 0.505 4.844 4.340 -0.002 0.000 0.275 183 R C -1.455 174.863 176.300 0.029 0.000 1.001 183 R CA -1.175 54.970 56.100 0.075 0.000 0.896 183 R CB 1.746 32.177 30.300 0.217 0.000 1.218 183 R HN 0.458 nan 8.270 nan 0.000 0.462 184 K N 2.156 122.522 120.400 -0.057 0.000 2.464 184 K HA 0.451 4.769 4.320 -0.002 0.000 0.253 184 K C -1.840 174.669 176.600 -0.152 0.000 0.933 184 K CA -0.996 55.245 56.287 -0.076 0.000 0.801 184 K CB 2.101 34.571 32.500 -0.050 0.000 1.271 184 K HN 0.552 nan 8.250 nan 0.000 0.430 185 L N 4.302 125.387 121.223 -0.229 0.000 2.313 185 L HA 0.500 4.839 4.340 -0.002 0.000 0.283 185 L C -1.826 174.825 176.870 -0.365 0.000 1.013 185 L CA -0.169 54.547 54.840 -0.208 0.000 0.816 185 L CB 0.775 42.737 42.059 -0.161 0.000 1.236 185 L HN 0.600 nan 8.230 nan 0.000 0.419 186 Y N 2.866 123.132 120.300 -0.056 0.000 2.420 186 Y HA 0.536 5.084 4.550 -0.002 0.000 0.334 186 Y C -0.396 175.443 175.900 -0.101 0.000 1.094 186 Y CA -0.354 57.747 58.100 0.001 0.000 1.126 186 Y CB 1.490 40.031 38.460 0.135 0.000 1.217 186 Y HN 0.580 nan 8.280 nan 0.000 0.462 187 H N -0.370 118.906 119.070 0.344 0.000 2.466 187 H HA 0.428 4.982 4.556 -0.002 0.000 0.338 187 H C -0.141 175.282 175.328 0.157 0.000 1.091 187 H CA -0.328 55.871 56.048 0.251 0.000 1.207 187 H CB 1.688 31.576 29.762 0.210 0.000 1.466 187 H HN 0.640 nan 8.280 nan 0.000 0.493 188 S N 0.768 116.547 115.700 0.133 0.000 2.728 188 S HA 0.030 4.499 4.470 -0.002 0.000 0.257 188 S C 0.119 174.722 174.600 0.006 0.000 1.060 188 S CA -0.278 57.970 58.200 0.080 0.000 1.126 188 S CB 0.611 63.846 63.200 0.058 0.000 1.099 188 S HN 0.629 nan 8.310 nan 0.000 0.617 189 T N 2.572 117.085 114.554 -0.069 0.000 2.778 189 T HA 0.371 4.720 4.350 -0.002 0.000 0.282 189 T C 1.388 176.040 174.700 -0.079 0.000 0.983 189 T CA 1.146 63.175 62.100 -0.119 0.000 1.193 189 T CB 0.156 68.876 68.868 -0.247 0.000 0.938 189 T HN 0.587 nan 8.240 nan 0.000 0.523 190 G N 2.600 111.365 108.800 -0.058 0.000 2.268 190 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.240 190 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.240 190 G C 0.809 175.705 174.900 -0.007 0.000 1.010 190 G CA 0.277 45.354 45.100 -0.038 0.000 0.618 190 G HN 0.636 nan 8.290 nan 0.000 0.516 191 L N -0.581 120.651 121.223 0.015 0.000 2.253 191 L HA 0.432 4.771 4.340 -0.002 0.000 0.205 191 L C 1.034 177.919 176.870 0.024 0.000 1.078 191 L CA 1.052 55.913 54.840 0.035 0.000 0.805 191 L CB 0.099 42.211 42.059 0.090 0.000 0.963 191 L HN 0.269 nan 8.230 nan 0.000 0.459 192 D N -2.135 118.278 120.400 0.021 0.000 2.677 192 D HA 0.147 4.786 4.640 -0.002 0.000 0.298 192 D C -1.063 175.241 176.300 0.007 0.000 1.250 192 D CA -0.591 53.418 54.000 0.015 0.000 0.888 192 D CB 1.394 42.210 40.800 0.027 0.000 1.397 192 D HN -0.163 nan 8.370 nan 0.000 0.461 193 D N 0.769 121.173 120.400 0.006 0.000 2.885 193 D HA 0.181 4.819 4.640 -0.002 0.000 0.234 193 D C -0.415 175.897 176.300 0.019 0.000 1.129 193 D CA 0.688 54.694 54.000 0.010 0.000 0.991 193 D CB -0.135 40.670 40.800 0.008 0.000 1.137 193 D HN 0.128 nan 8.370 nan 0.000 0.459 194 T N -0.994 113.570 114.554 0.016 0.000 2.893 194 T HA 0.035 4.384 4.350 -0.002 0.000 0.337 194 T C 0.065 174.751 174.700 -0.023 0.000 1.587 194 T CA -0.646 61.470 62.100 0.027 0.000 1.066 194 T CB 1.669 70.556 68.868 0.032 0.000 1.414 194 T HN -0.238 nan 8.240 nan 0.000 0.488 195 D N 1.115 121.489 120.400 -0.044 0.000 2.149 195 D HA 0.209 4.848 4.640 -0.002 0.000 0.201 195 D C 0.198 176.036 176.300 -0.770 0.000 0.972 195 D CA 1.545 55.318 54.000 -0.378 0.000 0.835 195 D CB 0.118 40.749 40.800 -0.282 0.000 0.966 195 D HN 0.462 nan 8.370 nan 0.000 0.476 196 F N -1.036 119.005 119.950 0.153 0.000 2.645 196 F HA 0.473 5.000 4.527 -0.001 0.000 0.310 196 F C -0.559 175.258 175.800 0.028 0.000 1.102 196 F CA -1.032 57.015 58.000 0.079 0.000 0.952 196 F CB 1.648 40.677 39.000 0.048 0.000 1.326 196 F HN -0.413 nan 8.300 nan 0.000 0.456 197 I N 1.522 122.219 120.570 0.210 0.000 2.439 197 I HA 0.413 4.582 4.170 -0.002 0.000 0.285 197 I C -0.586 175.575 176.117 0.073 0.000 1.021 197 I CA -0.510 60.802 61.300 0.021 0.000 1.091 197 I CB 2.097 40.018 38.000 -0.131 0.000 1.242 197 I HN 0.678 nan 8.210 nan 0.000 0.439 198 T N 2.461 117.000 114.554 -0.024 0.000 2.859 198 T HA 0.575 4.924 4.350 -0.002 0.000 0.281 198 T C -0.987 173.580 174.700 -0.222 0.000 1.005 198 T CA -0.707 61.334 62.100 -0.099 0.000 1.025 198 T CB 1.758 70.630 68.868 0.008 0.000 0.977 198 T HN 0.419 nan 8.240 nan 0.000 0.458 199 Y N 2.406 122.361 120.300 -0.575 0.000 2.373 199 Y HA 0.648 5.197 4.550 -0.002 0.000 0.336 199 Y C -2.164 173.303 175.900 -0.722 0.000 0.979 199 Y CA -1.791 56.099 58.100 -0.350 0.000 1.080 199 Y CB 1.389 39.917 38.460 0.114 0.000 1.190 199 Y HN 0.735 nan 8.280 nan 0.000 0.446 200 F N 3.346 122.976 119.950 -0.534 0.000 2.565 200 F HA 0.530 5.056 4.527 -0.002 0.000 0.313 200 F C -0.708 174.827 175.800 -0.442 0.000 1.091 200 F CA -0.928 56.882 58.000 -0.317 0.000 0.915 200 F CB 2.236 41.159 39.000 -0.128 0.000 1.208 200 F HN 0.379 nan 8.300 nan 0.000 0.453 201 E N 1.065 121.266 120.200 0.001 0.000 2.199 201 E HA 0.575 4.923 4.350 -0.002 0.000 0.265 201 E C -0.924 175.748 176.600 0.120 0.000 0.882 201 E CA -0.732 55.664 56.400 -0.006 0.000 0.759 201 E CB 2.608 32.324 29.700 0.027 0.000 1.148 201 E HN 0.559 nan 8.360 nan 0.000 0.412 202 T N 0.859 115.479 114.554 0.109 0.000 2.843 202 T HA 0.173 4.522 4.350 -0.002 0.000 0.302 202 T C -0.641 174.209 174.700 0.251 0.000 1.232 202 T CA -0.462 61.775 62.100 0.228 0.000 1.009 202 T CB 1.690 70.684 68.868 0.210 0.000 1.254 202 T HN 0.387 nan 8.240 nan 0.000 0.504 203 D N 0.497 121.068 120.400 0.286 0.000 2.389 203 D HA 0.195 4.834 4.640 -0.002 0.000 0.206 203 D C -0.255 176.218 176.300 0.288 0.000 1.055 203 D CA 0.110 54.276 54.000 0.276 0.000 0.856 203 D CB 0.441 41.359 40.800 0.196 0.000 0.957 203 D HN 0.396 nan 8.370 nan 0.000 0.509 204 D N 0.553 121.083 120.400 0.217 0.000 2.462 204 D HA 0.123 4.762 4.640 -0.002 0.000 0.249 204 D C 1.234 177.602 176.300 0.114 0.000 1.117 204 D CA -0.253 53.837 54.000 0.150 0.000 0.900 204 D CB 0.616 41.492 40.800 0.127 0.000 1.039 204 D HN 0.106 nan 8.370 nan 0.000 0.516 205 L N 1.526 122.760 121.223 0.019 0.000 2.141 205 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 205 L C 2.199 179.081 176.870 0.020 0.000 1.094 205 L CA 0.911 55.726 54.840 -0.043 0.000 0.763 205 L CB -0.184 41.726 42.059 -0.248 0.000 0.908 205 L HN 0.306 nan 8.230 nan 0.000 0.437 206 T N -0.084 114.479 114.554 0.015 0.000 2.746 206 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 206 T C 2.057 176.777 174.700 0.034 0.000 1.039 206 T CA 1.311 63.419 62.100 0.013 0.000 1.142 206 T CB -0.180 68.697 68.868 0.015 0.000 0.866 206 T HN 0.448 nan 8.240 nan 0.000 0.444 207 A N 0.962 123.831 122.820 0.082 0.000 1.883 207 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 207 A C 2.015 179.606 177.584 0.011 0.000 1.186 207 A CA 1.475 53.598 52.037 0.143 0.000 0.624 207 A CB -1.054 18.072 19.000 0.209 0.000 0.822 207 A HN 0.483 nan 8.150 nan 0.000 0.444 208 F N 1.321 121.202 119.950 -0.114 0.000 2.171 208 F HA -0.190 4.336 4.527 -0.002 0.000 0.300 208 F C 2.190 177.812 175.800 -0.297 0.000 1.090 208 F CA 1.799 59.653 58.000 -0.243 0.000 1.293 208 F CB -0.276 38.590 39.000 -0.222 0.000 1.013 208 F HN 0.425 nan 8.300 nan 0.000 0.486 209 N N 0.213 118.843 118.700 -0.117 0.000 2.069 209 N HA -0.246 4.493 4.740 -0.002 0.000 0.191 209 N C 1.602 176.965 175.510 -0.244 0.000 1.031 209 N CA 1.576 54.527 53.050 -0.165 0.000 0.852 209 N CB -0.327 38.116 38.487 -0.073 0.000 1.018 209 N HN 0.298 nan 8.380 nan 0.000 0.423 210 N N 1.306 119.889 118.700 -0.194 0.000 2.166 210 N HA -0.158 4.581 4.740 -0.002 0.000 0.186 210 N C 1.869 177.147 175.510 -0.387 0.000 1.019 210 N CA 0.568 53.517 53.050 -0.169 0.000 0.856 210 N CB -0.537 37.961 38.487 0.018 0.000 0.993 210 N HN 0.293 nan 8.380 nan 0.000 0.426 211 L N 1.129 121.856 121.223 -0.828 0.000 1.989 211 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 211 L C 2.137 178.565 176.870 -0.737 0.000 1.071 211 L CA 1.621 55.745 54.840 -1.193 0.000 0.749 211 L CB -0.635 40.522 42.059 -1.504 0.000 0.890 211 L HN 0.060 nan 8.230 nan 0.000 0.431 212 M N -1.062 118.100 119.600 -0.730 0.000 2.213 212 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 212 M C 2.345 178.560 176.300 -0.142 0.000 1.062 212 M CA 1.621 56.636 55.300 -0.475 0.000 1.105 212 M CB -1.036 31.236 32.600 -0.547 0.000 1.385 212 M HN 0.339 nan 8.290 nan 0.000 0.417 213 L N -1.035 120.094 121.223 -0.158 0.000 2.046 213 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 213 L C 2.571 179.415 176.870 -0.043 0.000 1.077 213 L CA 0.865 55.675 54.840 -0.050 0.000 0.747 213 L CB -0.752 41.270 42.059 -0.062 0.000 0.896 213 L HN 0.223 nan 8.230 nan 0.000 0.432 214 S N 0.004 115.643 115.700 -0.102 0.000 2.369 214 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 214 S C 1.822 176.388 174.600 -0.058 0.000 1.043 214 S CA 1.480 59.633 58.200 -0.078 0.000 1.074 214 S CB -0.298 62.827 63.200 -0.125 0.000 0.962 214 S HN 0.179 nan 8.310 nan 0.000 0.433 215 L N 1.145 122.330 121.223 -0.063 0.000 2.291 215 L HA 0.166 4.505 4.340 -0.002 0.000 0.214 215 L C 2.440 179.358 176.870 0.081 0.000 1.120 215 L CA 1.129 55.979 54.840 0.017 0.000 0.799 215 L CB -1.553 40.552 42.059 0.076 0.000 0.925 215 L HN 0.297 nan 8.230 nan 0.000 0.446 216 A N -1.225 121.668 122.820 0.122 0.000 1.972 216 A HA -0.213 4.105 4.320 -0.002 0.000 0.219 216 A C 2.071 179.605 177.584 -0.084 0.000 1.169 216 A CA 1.250 53.292 52.037 0.009 0.000 0.635 216 A CB -0.337 18.750 19.000 0.145 0.000 0.810 216 A HN 0.527 nan 8.150 nan 0.000 0.446 217 Q N -0.454 119.321 119.800 -0.042 0.000 2.403 217 Q HA 0.188 4.526 4.340 -0.002 0.000 0.203 217 Q C 0.344 176.314 176.000 -0.050 0.000 0.932 217 Q CA 0.249 56.024 55.803 -0.048 0.000 0.945 217 Q CB 0.241 28.961 28.738 -0.030 0.000 1.045 217 Q HN 0.670 nan 8.270 nan 0.000 0.511 218 V N -3.093 116.790 119.914 -0.052 0.000 3.093 218 V HA 0.306 4.424 4.120 -0.002 0.000 0.320 218 V C 0.959 177.023 176.094 -0.051 0.000 1.093 218 V CA -0.904 61.376 62.300 -0.034 0.000 1.016 218 V CB 1.778 33.599 31.823 -0.005 0.000 1.096 218 V HN -0.075 nan 8.190 nan 0.000 0.452 219 K N 0.013 120.411 120.400 -0.003 0.000 2.097 219 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 219 K C 1.978 178.635 176.600 0.094 0.000 1.049 219 K CA 2.044 58.348 56.287 0.028 0.000 0.933 219 K CB -0.155 32.412 32.500 0.113 0.000 0.717 219 K HN 0.951 nan 8.250 nan 0.000 0.442 220 E N 0.789 121.053 120.200 0.107 0.000 2.171 220 E HA -0.287 4.062 4.350 -0.002 0.000 0.197 220 E C 1.709 178.137 176.600 -0.287 0.000 0.997 220 E CA 1.321 57.744 56.400 0.040 0.000 0.810 220 E CB -0.231 29.381 29.700 -0.146 0.000 0.738 220 E HN 0.439 nan 8.360 nan 0.000 0.467 221 N N 0.282 118.762 118.700 -0.368 0.000 2.272 221 N HA -0.166 4.573 4.740 -0.002 0.000 0.185 221 N C 1.483 176.655 175.510 -0.564 0.000 1.014 221 N CA 0.736 53.428 53.050 -0.597 0.000 0.870 221 N CB 0.039 38.245 38.487 -0.468 0.000 0.975 221 N HN 0.133 nan 8.380 nan 0.000 0.433 222 K N -0.532 119.575 120.400 -0.490 0.000 2.442 222 K HA -0.102 4.217 4.320 -0.002 0.000 0.198 222 K C 0.453 176.621 176.600 -0.721 0.000 1.044 222 K CA 0.847 56.765 56.287 -0.615 0.000 0.948 222 K CB 0.038 32.084 32.500 -0.757 0.000 0.762 222 K HN 0.273 nan 8.250 nan 0.000 0.472 223 F N -0.708 119.029 119.950 -0.354 0.000 2.678 223 F HA 0.120 4.646 4.527 -0.002 0.000 0.305 223 F C 0.521 176.165 175.800 -0.260 0.000 1.090 223 F CA -0.511 57.338 58.000 -0.251 0.000 1.272 223 F CB 0.162 39.029 39.000 -0.221 0.000 1.060 223 F HN -0.072 nan 8.300 nan 0.000 0.576 224 H N 0.954 119.953 119.070 -0.118 0.000 2.722 224 H HA 0.193 4.748 4.556 -0.002 0.000 0.328 224 H C 1.248 176.553 175.328 -0.037 0.000 1.067 224 H CA 0.138 56.113 56.048 -0.121 0.000 1.447 224 H CB 1.881 31.453 29.762 -0.316 0.000 1.469 224 H HN 0.110 nan 8.280 nan 0.000 0.544 225 V N 1.213 121.233 119.914 0.178 0.000 3.621 225 V HA 0.316 4.435 4.120 -0.002 0.000 0.263 225 V C 0.830 177.003 176.094 0.131 0.000 1.272 225 V CA 0.211 62.588 62.300 0.129 0.000 1.080 225 V CB 0.338 32.233 31.823 0.120 0.000 0.816 225 V HN 0.491 nan 8.190 nan 0.000 0.451 226 R N -0.636 119.961 120.500 0.162 0.000 2.533 226 R HA 0.409 4.748 4.340 -0.002 0.000 0.288 226 R C -2.395 174.020 176.300 0.192 0.000 1.039 226 R CA -0.512 55.676 56.100 0.146 0.000 0.909 226 R CB 2.062 32.430 30.300 0.114 0.000 1.195 226 R HN 0.342 nan 8.270 nan 0.000 0.438 227 W N 5.488 126.733 121.300 -0.093 0.000 1.267 227 W HA 0.421 5.079 4.660 -0.003 0.000 0.314 227 W C -0.490 175.961 176.519 -0.113 0.000 0.896 227 W CA 0.601 57.830 57.345 -0.193 0.000 1.521 227 W CB 0.667 29.934 29.460 -0.321 0.000 1.654 227 W HN 1.006 nan 8.180 nan 0.000 0.454 228 G N 0.418 109.199 108.800 -0.032 0.000 2.236 228 G HA2 0.260 4.219 3.960 -0.002 0.000 0.231 228 G HA3 0.260 4.219 3.960 -0.002 0.000 0.231 228 G C 0.088 174.965 174.900 -0.039 0.000 1.334 228 G CA -0.065 44.986 45.100 -0.082 0.000 1.137 228 G HN 0.853 nan 8.290 nan 0.000 0.482 229 S N 0.369 116.046 115.700 -0.039 0.000 3.527 229 S HA -0.084 4.385 4.470 -0.002 0.000 0.409 229 S C -2.037 172.543 174.600 -0.032 0.000 0.900 229 S CA 1.115 59.303 58.200 -0.021 0.000 1.320 229 S CB -1.486 61.720 63.200 0.010 0.000 0.915 229 S HN 1.044 nan 8.310 nan 0.000 0.575 230 P HA 0.427 nan 4.420 nan 0.000 0.296 230 P C -0.404 176.822 177.300 -0.124 0.000 1.301 230 P CA -0.452 62.599 63.100 -0.082 0.000 0.862 230 P CB 0.927 32.574 31.700 -0.089 0.000 1.046 231 T N 2.341 116.820 114.554 -0.125 0.000 2.751 231 T HA 0.230 4.579 4.350 -0.002 0.000 0.290 231 T C 0.196 174.790 174.700 -0.177 0.000 0.919 231 T CA 0.489 62.492 62.100 -0.161 0.000 1.136 231 T CB -0.654 68.121 68.868 -0.156 0.000 0.875 231 T HN 0.297 nan 8.240 nan 0.000 0.532 232 T N 5.146 119.560 114.554 -0.232 0.000 2.756 232 T HA 0.497 4.846 4.350 -0.002 0.000 0.290 232 T C -0.537 174.017 174.700 -0.243 0.000 0.985 232 T CA -0.722 61.215 62.100 -0.271 0.000 0.955 232 T CB 0.717 69.308 68.868 -0.463 0.000 0.930 232 T HN 0.375 nan 8.240 nan 0.000 0.451 233 L N 3.276 124.408 121.223 -0.152 0.000 2.343 233 L HA 0.902 5.240 4.340 -0.002 0.000 0.278 233 L C -0.133 176.749 176.870 0.019 0.000 0.996 233 L CA -0.060 54.716 54.840 -0.107 0.000 0.831 233 L CB 0.996 42.960 42.059 -0.158 0.000 1.232 233 L HN 0.703 nan 8.230 nan 0.000 0.413 234 G N 1.896 110.776 108.800 0.133 0.000 3.135 234 G HA2 0.613 4.572 3.960 -0.002 0.000 0.278 234 G HA3 0.613 4.572 3.960 -0.002 0.000 0.278 234 G C -1.306 173.754 174.900 0.267 0.000 1.302 234 G CA -0.512 44.735 45.100 0.245 0.000 0.880 234 G HN 0.559 nan 8.290 nan 0.000 0.574 235 T N 0.217 114.931 114.554 0.267 0.000 2.841 235 T HA 0.549 4.898 4.350 -0.002 0.000 0.283 235 T C -0.352 174.383 174.700 0.058 0.000 1.000 235 T CA -0.312 61.871 62.100 0.139 0.000 0.977 235 T CB 0.853 69.833 68.868 0.187 0.000 0.979 235 T HN 0.314 nan 8.240 nan 0.000 0.446 236 I N 5.757 126.214 120.570 -0.188 0.000 2.371 236 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 236 I C 0.323 176.085 176.117 -0.592 0.000 1.028 236 I CA -0.320 60.868 61.300 -0.186 0.000 1.345 236 I CB 0.351 38.302 38.000 -0.082 0.000 1.407 236 I HN 0.562 nan 8.210 nan 0.000 0.501 237 H N 2.775 121.776 119.070 -0.116 0.000 2.990 237 H HA 0.247 4.801 4.556 -0.002 0.000 0.336 237 H C -0.597 174.618 175.328 -0.188 0.000 1.306 237 H CA -0.855 55.114 56.048 -0.132 0.000 1.118 237 H CB 1.823 31.516 29.762 -0.116 0.000 1.856 237 H HN 0.549 nan 8.280 nan 0.000 0.538 238 S N 0.840 116.540 115.700 -0.000 0.000 2.572 238 S HA 0.070 4.539 4.470 -0.002 0.000 0.279 238 S C -1.885 172.649 174.600 -0.110 0.000 1.341 238 S CA -0.821 57.336 58.200 -0.072 0.000 1.043 238 S CB 1.494 64.668 63.200 -0.044 0.000 0.887 238 S HN 0.325 nan 8.310 nan 0.000 0.516 239 P HA -0.196 nan 4.420 nan 0.000 0.216 239 P C 1.436 178.660 177.300 -0.128 0.000 1.153 239 P CA 1.897 64.904 63.100 -0.156 0.000 0.858 239 P CB -0.088 31.560 31.700 -0.087 0.000 0.789 240 E N -1.023 119.129 120.200 -0.079 0.000 2.150 240 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 240 E C 1.360 177.905 176.600 -0.091 0.000 0.985 240 E CA 1.117 57.477 56.400 -0.067 0.000 0.814 240 E CB -0.943 28.735 29.700 -0.036 0.000 0.752 240 E HN 0.181 nan 8.360 nan 0.000 0.466 241 D N 0.838 121.180 120.400 -0.096 0.000 2.178 241 D HA -0.082 4.556 4.640 -0.002 0.000 0.202 241 D C 2.069 178.245 176.300 -0.206 0.000 0.974 241 D CA 0.676 54.602 54.000 -0.124 0.000 0.841 241 D CB 0.071 40.818 40.800 -0.088 0.000 0.953 241 D HN 0.096 nan 8.370 nan 0.000 0.478 242 V N 1.283 121.068 119.914 -0.215 0.000 2.307 242 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 242 V C 2.363 178.306 176.094 -0.252 0.000 1.045 242 V CA 0.961 63.105 62.300 -0.259 0.000 1.024 242 V CB -0.212 31.448 31.823 -0.271 0.000 0.651 242 V HN 0.182 nan 8.190 nan 0.000 0.449 243 I N -0.083 120.339 120.570 -0.245 0.000 2.315 243 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 243 I C 2.381 178.444 176.117 -0.089 0.000 1.117 243 I CA 1.468 62.643 61.300 -0.208 0.000 1.404 243 I CB -1.333 36.570 38.000 -0.163 0.000 1.071 243 I HN 0.360 nan 8.210 nan 0.000 0.419 244 K N 1.009 121.361 120.400 -0.081 0.000 2.160 244 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 244 K C 2.112 178.687 176.600 -0.040 0.000 1.047 244 K CA 1.622 57.882 56.287 -0.045 0.000 0.930 244 K CB -0.105 32.362 32.500 -0.055 0.000 0.720 244 K HN 0.334 nan 8.250 nan 0.000 0.450 245 A N 0.683 123.452 122.820 -0.085 0.000 2.016 245 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 245 A C 1.879 179.462 177.584 -0.002 0.000 1.162 245 A CA 0.737 52.734 52.037 -0.068 0.000 0.662 245 A CB -0.198 18.717 19.000 -0.141 0.000 0.812 245 A HN 0.147 nan 8.150 nan 0.000 0.450 246 L N -0.942 120.283 121.223 0.003 0.000 2.492 246 L HA 0.013 4.352 4.340 -0.002 0.000 0.223 246 L C 2.800 179.861 176.870 0.318 0.000 1.132 246 L CA 0.481 55.377 54.840 0.094 0.000 0.850 246 L CB -0.345 41.668 42.059 -0.078 0.000 0.966 246 L HN 0.407 nan 8.230 nan 0.000 0.454 247 A N 0.759 123.719 122.820 0.233 0.000 1.855 247 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 247 A C 0.899 178.552 177.584 0.115 0.000 1.191 247 A CA 1.504 53.686 52.037 0.243 0.000 0.613 247 A CB -0.595 18.471 19.000 0.110 0.000 0.829 247 A HN 0.497 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.442 120.400 0.070 0.000 6.856 248 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 248 D CA 0.000 54.016 54.000 0.027 0.000 0.868 248 D CB 0.000 40.806 40.800 0.010 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683