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 3crx_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLKIAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.706 174.700 0.010 0.000 1.109 19 T CA 0.000 62.103 62.100 0.005 0.000 1.349 19 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 20 S N 2.001 117.706 115.700 0.010 0.000 2.420 20 S HA -0.138 4.332 4.470 0.000 0.000 0.237 20 S C 1.390 176.005 174.600 0.025 0.000 1.023 20 S CA 1.549 59.760 58.200 0.018 0.000 0.991 20 S CB -0.479 62.731 63.200 0.016 0.000 0.792 20 S HN 0.554 nan 8.310 nan 0.000 0.488 21 D N 1.209 121.621 120.400 0.021 0.000 2.249 21 D HA 0.064 4.704 4.640 0.000 0.000 0.205 21 D C 1.891 178.206 176.300 0.026 0.000 0.962 21 D CA 0.669 54.682 54.000 0.022 0.000 0.860 21 D CB -0.189 40.621 40.800 0.017 0.000 0.955 21 D HN 0.551 nan 8.370 nan 0.000 0.505 22 E N 0.293 120.509 120.200 0.026 0.000 2.107 22 E HA -0.078 4.272 4.350 0.000 0.000 0.191 22 E C 2.182 178.807 176.600 0.042 0.000 0.982 22 E CA 0.368 56.786 56.400 0.030 0.000 0.809 22 E CB 0.306 30.020 29.700 0.024 0.000 0.756 22 E HN -0.015 nan 8.360 nan 0.000 0.459 23 V N 0.864 120.805 119.914 0.046 0.000 2.427 23 V HA -0.207 3.913 4.120 0.000 0.000 0.248 23 V C 2.287 178.424 176.094 0.072 0.000 1.051 23 V CA 1.427 63.771 62.300 0.072 0.000 1.048 23 V CB -0.371 31.508 31.823 0.094 0.000 0.666 23 V HN 0.200 nan 8.190 nan 0.000 0.456 24 R N 0.242 120.775 120.500 0.055 0.000 2.083 24 R HA -0.237 4.103 4.340 0.000 0.000 0.237 24 R C 2.427 178.752 176.300 0.041 0.000 1.137 24 R CA 2.055 58.181 56.100 0.042 0.000 0.951 24 R CB -0.292 30.026 30.300 0.030 0.000 0.851 24 R HN 0.410 nan 8.270 nan 0.000 0.434 25 K N 0.897 121.322 120.400 0.042 0.000 2.026 25 K HA -0.125 4.195 4.320 0.000 0.000 0.208 25 K C 1.669 178.306 176.600 0.062 0.000 1.048 25 K CA 1.750 58.064 56.287 0.045 0.000 0.929 25 K CB -0.265 32.258 32.500 0.040 0.000 0.713 25 K HN 0.077 nan 8.250 nan 0.000 0.439 26 N N 0.646 119.386 118.700 0.067 0.000 2.104 26 N HA -0.154 4.586 4.740 0.000 0.000 0.190 26 N C 1.716 177.288 175.510 0.104 0.000 1.024 26 N CA 1.590 54.690 53.050 0.084 0.000 0.853 26 N CB -0.248 38.289 38.487 0.083 0.000 1.008 26 N HN 0.237 nan 8.380 nan 0.000 0.424 27 L N 0.054 121.331 121.223 0.091 0.000 2.141 27 L HA -0.019 4.321 4.340 0.000 0.000 0.209 27 L C 2.269 179.215 176.870 0.126 0.000 1.094 27 L CA 0.650 55.550 54.840 0.100 0.000 0.763 27 L CB -0.225 41.861 42.059 0.044 0.000 0.908 27 L HN 0.161 nan 8.230 nan 0.000 0.437 28 M N -0.682 118.974 119.600 0.094 0.000 2.319 28 M HA -0.170 4.310 4.480 0.000 0.000 0.265 28 M C 1.555 177.941 176.300 0.144 0.000 1.068 28 M CA 1.304 56.662 55.300 0.096 0.000 1.118 28 M CB -0.079 32.552 32.600 0.052 0.000 1.395 28 M HN 0.137 nan 8.290 nan 0.000 0.435 29 D N 0.025 120.505 120.400 0.133 0.000 2.103 29 D HA -0.100 4.541 4.640 0.000 0.000 0.199 29 D C 1.861 178.272 176.300 0.185 0.000 0.978 29 D CA 1.381 55.462 54.000 0.135 0.000 0.829 29 D CB -0.087 40.781 40.800 0.112 0.000 0.981 29 D HN 0.290 nan 8.370 nan 0.000 0.464 30 M N -0.621 119.117 119.600 0.230 0.000 2.086 30 M HA -0.140 4.340 4.480 0.000 0.000 0.261 30 M C 1.990 178.498 176.300 0.346 0.000 1.067 30 M CA 1.155 56.655 55.300 0.333 0.000 1.116 30 M CB -0.220 32.602 32.600 0.370 0.000 1.348 30 M HN -0.020 nan 8.290 nan 0.000 0.407 31 F N 0.451 120.472 119.950 0.118 0.000 2.206 31 F HA -0.130 4.397 4.527 0.000 0.000 0.298 31 F C 2.545 178.346 175.800 0.001 0.000 1.090 31 F CA 1.495 59.487 58.000 -0.012 0.000 1.323 31 F CB -0.251 38.714 39.000 -0.059 0.000 1.028 31 F HN -0.023 nan 8.300 nan 0.000 0.492 32 R N 0.163 120.826 120.500 0.270 0.000 2.091 32 R HA -0.165 4.175 4.340 0.000 0.000 0.238 32 R C 0.358 176.693 176.300 0.059 0.000 1.136 32 R CA 2.060 58.261 56.100 0.170 0.000 0.959 32 R CB -0.431 29.953 30.300 0.140 0.000 0.856 32 R HN 0.134 nan 8.270 nan 0.000 0.437 33 D N 0.097 120.544 120.400 0.078 0.000 2.894 33 D HA 0.040 4.680 4.640 0.000 0.000 0.273 33 D C 0.760 177.127 176.300 0.111 0.000 1.328 33 D CA -0.088 53.946 54.000 0.057 0.000 0.845 33 D CB 0.453 41.286 40.800 0.055 0.000 1.072 33 D HN 0.396 nan 8.370 nan 0.000 0.484 34 R N -0.095 120.430 120.500 0.041 0.000 2.152 34 R HA -0.075 4.265 4.340 0.000 0.000 0.232 34 R C 1.235 177.723 176.300 0.312 0.000 1.117 34 R CA 0.734 56.949 56.100 0.192 0.000 0.981 34 R CB -0.285 29.686 30.300 -0.548 0.000 0.870 34 R HN 0.143 nan 8.270 nan 0.000 0.451 35 Q N 0.559 120.406 119.800 0.078 0.000 2.561 35 Q HA 0.012 4.352 4.340 0.000 0.000 0.217 35 Q C 1.701 177.725 176.000 0.039 0.000 0.980 35 Q CA 0.907 56.750 55.803 0.067 0.000 0.927 35 Q CB 0.137 28.876 28.738 0.002 0.000 0.980 35 Q HN 0.560 nan 8.270 nan 0.000 0.525 36 A N -0.136 122.675 122.820 -0.016 0.000 2.168 36 A HA 0.031 4.351 4.320 0.000 0.000 0.215 36 A C 0.223 177.463 177.584 -0.574 0.000 1.152 36 A CA 0.673 52.517 52.037 -0.321 0.000 0.716 36 A CB 0.185 18.901 19.000 -0.474 0.000 0.794 36 A HN 0.160 nan 8.150 nan 0.000 0.465 37 F N -2.050 117.972 119.950 0.120 0.000 2.603 37 F HA 0.490 5.017 4.527 0.000 0.000 0.317 37 F C 0.660 176.528 175.800 0.113 0.000 1.066 37 F CA -0.949 57.059 58.000 0.012 0.000 0.941 37 F CB 1.384 40.215 39.000 -0.281 0.000 1.291 37 F HN -0.229 nan 8.300 nan 0.000 0.472 38 S N 0.828 116.686 115.700 0.263 0.000 2.568 38 S HA -0.010 4.460 4.470 0.000 0.000 0.282 38 S C 1.300 176.085 174.600 0.309 0.000 1.338 38 S CA -0.248 58.083 58.200 0.219 0.000 1.045 38 S CB 0.692 63.983 63.200 0.153 0.000 0.873 38 S HN 0.753 nan 8.310 nan 0.000 0.516 39 E N 1.143 121.503 120.200 0.267 0.000 2.153 39 E HA -0.215 4.135 4.350 0.000 0.000 0.194 39 E C 1.447 178.187 176.600 0.234 0.000 0.988 39 E CA 1.198 57.753 56.400 0.259 0.000 0.811 39 E CB -0.042 29.736 29.700 0.131 0.000 0.746 39 E HN 0.781 nan 8.360 nan 0.000 0.466 40 H N -0.916 118.227 119.070 0.122 0.000 2.428 40 H HA -0.021 4.535 4.556 0.000 0.000 0.296 40 H C 1.937 177.302 175.328 0.061 0.000 1.062 40 H CA 1.713 57.808 56.048 0.079 0.000 1.350 40 H CB 0.316 30.104 29.762 0.043 0.000 1.403 40 H HN 0.044 nan 8.280 nan 0.000 0.533 41 T N -0.734 113.939 114.554 0.198 0.000 2.788 41 T HA -0.198 4.152 4.350 0.000 0.000 0.268 41 T C 1.422 176.086 174.700 -0.061 0.000 1.044 41 T CA 1.417 63.527 62.100 0.017 0.000 1.139 41 T CB -0.389 68.426 68.868 -0.087 0.000 0.867 41 T HN 0.491 nan 8.240 nan 0.000 0.454 42 W N 1.312 122.617 121.300 0.010 0.000 2.388 42 W HA 0.017 4.677 4.660 0.000 0.000 0.294 42 W C 2.498 179.001 176.519 -0.028 0.000 1.212 42 W CA 0.414 57.745 57.345 -0.024 0.000 1.271 42 W CB -0.076 29.378 29.460 -0.010 0.000 1.126 42 W HN 0.079 nan 8.180 nan 0.000 0.535 43 K N -0.660 119.856 120.400 0.193 0.000 2.063 43 K HA -0.216 4.104 4.320 0.000 0.000 0.208 43 K C 1.915 178.548 176.600 0.055 0.000 1.048 43 K CA 1.516 57.840 56.287 0.062 0.000 0.928 43 K CB -0.588 31.846 32.500 -0.110 0.000 0.713 43 K HN -0.060 nan 8.250 nan 0.000 0.442 44 M N 0.037 119.672 119.600 0.059 0.000 2.067 44 M HA -0.082 4.398 4.480 0.000 0.000 0.260 44 M C 1.976 178.272 176.300 -0.008 0.000 1.069 44 M CA 1.265 56.579 55.300 0.023 0.000 1.117 44 M CB -0.830 31.777 32.600 0.012 0.000 1.334 44 M HN 0.191 nan 8.290 nan 0.000 0.407 45 L N -0.358 120.857 121.223 -0.012 0.000 2.079 45 L HA -0.179 4.162 4.340 0.000 0.000 0.210 45 L C 2.002 178.924 176.870 0.087 0.000 1.081 45 L CA 1.618 56.457 54.840 -0.002 0.000 0.752 45 L CB -0.703 41.327 42.059 -0.049 0.000 0.896 45 L HN 0.215 nan 8.230 nan 0.000 0.433 46 L N -0.942 120.357 121.223 0.127 0.000 2.093 46 L HA -0.136 4.204 4.340 0.000 0.000 0.208 46 L C 2.769 179.690 176.870 0.084 0.000 1.085 46 L CA 1.874 56.788 54.840 0.122 0.000 0.755 46 L CB -1.083 41.044 42.059 0.114 0.000 0.904 46 L HN 0.369 nan 8.230 nan 0.000 0.435 47 S N -1.268 114.467 115.700 0.059 0.000 2.368 47 S HA -0.137 4.333 4.470 0.000 0.000 0.225 47 S C 1.994 176.637 174.600 0.073 0.000 1.030 47 S CA 1.345 59.578 58.200 0.054 0.000 0.999 47 S CB -0.103 63.115 63.200 0.030 0.000 0.844 47 S HN 0.214 nan 8.310 nan 0.000 0.459 48 V N 0.922 120.852 119.914 0.027 0.000 2.270 48 V HA -0.193 3.927 4.120 0.000 0.000 0.245 48 V C 2.560 178.791 176.094 0.228 0.000 1.043 48 V CA 1.785 64.115 62.300 0.050 0.000 1.014 48 V CB -1.157 30.634 31.823 -0.054 0.000 0.645 48 V HN 0.617 nan 8.190 nan 0.000 0.447 49 C N -0.329 119.105 119.300 0.224 0.000 2.411 49 C HA -0.157 4.303 4.460 0.000 0.000 0.279 49 C C 2.913 178.009 174.990 0.178 0.000 1.288 49 C CA 1.019 60.233 59.018 0.328 0.000 1.764 49 C CB -1.335 26.585 27.740 0.302 0.000 1.974 49 C HN 0.478 nan 8.230 nan 0.000 0.498 50 R N 0.865 121.434 120.500 0.116 0.000 2.057 50 R HA -0.119 4.221 4.340 0.000 0.000 0.229 50 R C 2.596 178.963 176.300 0.111 0.000 1.136 50 R CA 1.816 57.946 56.100 0.050 0.000 0.952 50 R CB -0.445 29.887 30.300 0.053 0.000 0.848 50 R HN 0.633 nan 8.270 nan 0.000 0.430 51 S N 0.467 116.302 115.700 0.225 0.000 2.383 51 S HA -0.183 4.287 4.470 0.000 0.000 0.227 51 S C 1.801 176.619 174.600 0.363 0.000 1.026 51 S CA 0.831 59.232 58.200 0.334 0.000 0.981 51 S CB -0.483 63.009 63.200 0.487 0.000 0.818 51 S HN 0.610 nan 8.310 nan 0.000 0.472 52 W N 2.101 123.453 121.300 0.086 0.000 2.380 52 W HA -0.099 4.561 4.660 0.000 0.000 0.317 52 W C 2.398 178.954 176.519 0.063 0.000 1.196 52 W CA 1.262 58.511 57.345 -0.161 0.000 1.307 52 W CB -0.790 28.589 29.460 -0.134 0.000 1.157 52 W HN 0.457 nan 8.180 nan 0.000 0.483 53 A N 1.462 124.198 122.820 -0.141 0.000 1.917 53 A HA -0.176 4.144 4.320 0.000 0.000 0.219 53 A C 2.175 179.587 177.584 -0.286 0.000 1.182 53 A CA 3.040 54.843 52.037 -0.389 0.000 0.633 53 A CB -1.444 17.187 19.000 -0.615 0.000 0.819 53 A HN 0.447 nan 8.150 nan 0.000 0.448 54 A N -1.488 121.253 122.820 -0.131 0.000 1.865 54 A HA -0.202 4.118 4.320 0.000 0.000 0.217 54 A C 2.028 179.573 177.584 -0.065 0.000 1.191 54 A CA 1.689 53.681 52.037 -0.075 0.000 0.623 54 A CB -1.087 17.925 19.000 0.020 0.000 0.826 54 A HN 0.911 nan 8.150 nan 0.000 0.444 55 W N 0.175 121.360 121.300 -0.191 0.000 2.338 55 W HA -0.260 4.400 4.660 0.000 0.000 0.304 55 W C 2.267 178.599 176.519 -0.312 0.000 1.212 55 W CA 1.898 59.105 57.345 -0.229 0.000 1.264 55 W CB -0.598 28.779 29.460 -0.138 0.000 1.142 55 W HN 0.372 nan 8.180 nan 0.000 0.512 56 C N 0.280 119.426 119.300 -0.256 0.000 2.432 56 C HA -0.164 4.296 4.460 0.000 0.000 0.277 56 C C 2.676 177.440 174.990 -0.376 0.000 1.249 56 C CA 1.631 60.397 59.018 -0.420 0.000 1.725 56 C CB -1.382 26.088 27.740 -0.450 0.000 2.028 56 C HN 0.410 nan 8.230 nan 0.000 0.477 57 K N 0.396 120.625 120.400 -0.285 0.000 2.097 57 K HA -0.144 4.176 4.320 0.000 0.000 0.206 57 K C 1.836 178.288 176.600 -0.246 0.000 1.049 57 K CA 1.198 57.352 56.287 -0.222 0.000 0.933 57 K CB -0.328 32.064 32.500 -0.180 0.000 0.717 57 K HN 0.436 nan 8.250 nan 0.000 0.442 58 L N 0.572 121.611 121.223 -0.306 0.000 2.291 58 L HA -0.027 4.313 4.340 0.000 0.000 0.214 58 L C 1.132 177.758 176.870 -0.406 0.000 1.120 58 L CA 1.279 55.932 54.840 -0.311 0.000 0.799 58 L CB 0.041 41.922 42.059 -0.298 0.000 0.925 58 L HN 0.233 nan 8.230 nan 0.000 0.446 59 N N -0.353 117.991 118.700 -0.593 0.000 2.184 59 N HA 0.047 4.787 4.740 0.000 0.000 0.206 59 N C -0.494 174.772 175.510 -0.405 0.000 1.151 59 N CA 0.019 52.701 53.050 -0.614 0.000 0.878 59 N CB 0.417 38.219 38.487 -1.142 0.000 1.014 59 N HN 0.241 nan 8.380 nan 0.000 0.512 60 N N 2.034 120.543 118.700 -0.319 0.000 2.663 60 N HA -0.128 4.612 4.740 0.000 0.000 0.263 60 N C -1.273 174.144 175.510 -0.155 0.000 1.109 60 N CA 0.822 53.757 53.050 -0.192 0.000 0.701 60 N CB -0.509 37.895 38.487 -0.138 0.000 0.879 60 N HN 0.385 nan 8.380 nan 0.000 0.550 61 R N 0.399 120.807 120.500 -0.152 0.000 2.548 61 R HA 0.299 4.640 4.340 0.000 0.000 0.280 61 R C -0.061 176.247 176.300 0.013 0.000 1.061 61 R CA -0.931 55.141 56.100 -0.046 0.000 0.915 61 R CB 1.277 31.573 30.300 -0.006 0.000 1.210 61 R HN 0.093 nan 8.270 nan 0.000 0.442 62 K N 2.648 123.097 120.400 0.082 0.000 2.504 62 K HA -0.092 4.228 4.320 0.000 0.000 0.278 62 K C 1.101 177.834 176.600 0.222 0.000 1.025 62 K CA 0.378 56.747 56.287 0.135 0.000 1.093 62 K CB 0.439 33.002 32.500 0.104 0.000 0.873 62 K HN 0.705 nan 8.250 nan 0.000 0.483 63 W N 5.773 127.119 121.300 0.077 0.000 2.539 63 W HA 0.056 4.716 4.660 0.000 0.000 0.281 63 W C -0.544 176.331 176.519 0.593 0.000 1.220 63 W CA 0.124 57.555 57.345 0.143 0.000 1.332 63 W CB 0.093 29.523 29.460 -0.051 0.000 1.095 63 W HN 0.409 nan 8.180 nan 0.000 0.571 64 F N 4.099 123.656 119.950 -0.655 0.000 2.607 64 F HA 0.506 5.033 4.527 0.000 0.000 0.322 64 F C -2.347 173.225 175.800 -0.380 0.000 1.176 64 F CA -2.592 54.965 58.000 -0.738 0.000 0.977 64 F CB 0.897 38.937 39.000 -1.600 0.000 1.242 64 F HN -0.327 nan 8.300 nan 0.000 0.465 65 P HA 0.428 nan 4.420 nan 0.000 0.274 65 P C -1.158 176.115 177.300 -0.044 0.000 1.237 65 P CA -0.446 62.212 63.100 -0.736 0.000 0.793 65 P CB 1.242 32.567 31.700 -0.625 0.000 0.977 66 A N 2.031 125.029 122.820 0.296 0.000 2.354 66 A HA 0.287 4.607 4.320 0.000 0.000 0.269 66 A C 0.370 178.020 177.584 0.111 0.000 1.109 66 A CA -0.500 51.705 52.037 0.279 0.000 0.800 66 A CB 0.053 19.094 19.000 0.069 0.000 1.045 66 A HN 0.520 nan 8.150 nan 0.000 0.489 67 E N 2.692 122.999 120.200 0.178 0.000 2.266 67 E HA 0.200 4.550 4.350 0.000 0.000 0.277 67 E C -1.866 174.784 176.600 0.082 0.000 1.018 67 E CA -1.721 54.743 56.400 0.107 0.000 0.840 67 E CB 0.769 30.550 29.700 0.135 0.000 1.082 67 E HN 0.346 nan 8.360 nan 0.000 0.395 68 P HA -0.206 nan 4.420 nan 0.000 0.213 68 P C 1.202 178.535 177.300 0.055 0.000 1.170 68 P CA 1.291 64.397 63.100 0.010 0.000 0.902 68 P CB 0.361 32.061 31.700 -0.000 0.000 0.789 69 E N -0.612 119.637 120.200 0.081 0.000 2.130 69 E HA -0.198 4.152 4.350 0.000 0.000 0.196 69 E C 1.669 178.379 176.600 0.183 0.000 0.998 69 E CA 1.433 57.899 56.400 0.110 0.000 0.806 69 E CB -0.925 28.838 29.700 0.105 0.000 0.738 69 E HN 0.177 nan 8.360 nan 0.000 0.459 70 D N -0.971 119.576 120.400 0.245 0.000 2.078 70 D HA -0.126 4.514 4.640 0.000 0.000 0.193 70 D C 1.938 178.469 176.300 0.384 0.000 0.990 70 D CA 1.323 55.580 54.000 0.428 0.000 0.827 70 D CB -0.362 40.760 40.800 0.536 0.000 0.975 70 D HN 0.068 nan 8.370 nan 0.000 0.451 71 V N 0.829 120.876 119.914 0.221 0.000 2.594 71 V HA -0.223 3.897 4.120 0.000 0.000 0.253 71 V C 2.426 178.548 176.094 0.047 0.000 1.069 71 V CA 1.642 63.956 62.300 0.023 0.000 1.082 71 V CB -0.496 31.225 31.823 -0.171 0.000 0.680 71 V HN 0.148 nan 8.190 nan 0.000 0.469 72 R N 0.473 121.012 120.500 0.064 0.000 2.066 72 R HA -0.166 4.174 4.340 0.000 0.000 0.232 72 R C 1.966 178.301 176.300 0.059 0.000 1.131 72 R CA 2.105 58.231 56.100 0.043 0.000 0.955 72 R CB -0.394 29.939 30.300 0.053 0.000 0.851 72 R HN 0.424 nan 8.270 nan 0.000 0.432 73 D N -0.424 120.055 120.400 0.133 0.000 2.117 73 D HA -0.188 4.452 4.640 0.000 0.000 0.197 73 D C 1.549 177.876 176.300 0.044 0.000 0.987 73 D CA 1.194 55.311 54.000 0.195 0.000 0.829 73 D CB -0.395 40.667 40.800 0.438 0.000 0.961 73 D HN 0.292 nan 8.370 nan 0.000 0.460 74 Y N 1.334 121.375 120.300 -0.431 0.000 2.145 74 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 74 Y C 2.033 177.790 175.900 -0.240 0.000 1.145 74 Y CA 1.316 58.958 58.100 -0.762 0.000 1.148 74 Y CB -0.518 37.577 38.460 -0.610 0.000 0.981 74 Y HN -0.059 nan 8.280 nan 0.000 0.507 75 L N -0.522 120.535 121.223 -0.276 0.000 2.017 75 L HA -0.259 4.081 4.340 0.000 0.000 0.208 75 L C 2.523 179.253 176.870 -0.233 0.000 1.073 75 L CA 1.480 56.128 54.840 -0.320 0.000 0.745 75 L CB -0.780 41.185 42.059 -0.157 0.000 0.894 75 L HN 0.274 nan 8.230 nan 0.000 0.432 76 L N -1.338 119.825 121.223 -0.100 0.000 2.265 76 L HA -0.261 4.079 4.340 0.000 0.000 0.215 76 L C 2.530 179.394 176.870 -0.011 0.000 1.117 76 L CA 1.023 55.841 54.840 -0.036 0.000 0.782 76 L CB -0.457 41.623 42.059 0.034 0.000 0.914 76 L HN 0.288 nan 8.230 nan 0.000 0.441 77 Y N 0.156 120.362 120.300 -0.157 0.000 2.206 77 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 77 Y C 2.200 177.990 175.900 -0.183 0.000 1.123 77 Y CA 1.223 59.264 58.100 -0.099 0.000 1.142 77 Y CB -0.228 38.198 38.460 -0.056 0.000 1.006 77 Y HN -0.047 nan 8.280 nan 0.000 0.518 78 L N 0.623 121.488 121.223 -0.598 0.000 2.079 78 L HA -0.279 4.061 4.340 0.000 0.000 0.210 78 L C 2.697 179.301 176.870 -0.443 0.000 1.081 78 L CA 2.022 56.451 54.840 -0.685 0.000 0.752 78 L CB -0.779 40.861 42.059 -0.698 0.000 0.896 78 L HN 0.394 nan 8.230 nan 0.000 0.433 79 Q N 0.230 119.846 119.800 -0.307 0.000 2.061 79 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 79 Q C 2.285 178.181 176.000 -0.173 0.000 0.984 79 Q CA 1.992 57.678 55.803 -0.196 0.000 0.846 79 Q CB -0.059 28.601 28.738 -0.131 0.000 0.902 79 Q HN 0.519 nan 8.270 nan 0.000 0.421 80 A N 0.968 123.683 122.820 -0.174 0.000 1.933 80 A HA -0.168 4.152 4.320 0.000 0.000 0.218 80 A C 2.075 179.558 177.584 -0.168 0.000 1.175 80 A CA 1.334 53.297 52.037 -0.123 0.000 0.628 80 A CB -0.584 18.382 19.000 -0.057 0.000 0.814 80 A HN 0.367 nan 8.150 nan 0.000 0.444 81 R N -1.152 119.161 120.500 -0.311 0.000 2.303 81 R HA -0.064 4.276 4.340 0.000 0.000 0.225 81 R C 1.274 177.471 176.300 -0.172 0.000 1.114 81 R CA 0.787 56.716 56.100 -0.286 0.000 1.007 81 R CB -0.398 29.631 30.300 -0.452 0.000 0.861 81 R HN 0.809 nan 8.270 nan 0.000 0.471 82 G N -0.061 108.646 108.800 -0.155 0.000 2.132 82 G HA2 -0.240 3.721 3.960 0.000 0.000 0.234 82 G HA3 -0.240 3.721 3.960 0.000 0.000 0.234 82 G C -0.305 174.536 174.900 -0.098 0.000 0.989 82 G CA -0.258 44.780 45.100 -0.102 0.000 0.676 82 G HN 0.107 nan 8.290 nan 0.000 0.522 83 L N 1.239 122.379 121.223 -0.138 0.000 2.380 83 L HA 0.693 5.033 4.340 0.000 0.000 0.273 83 L C 1.308 178.124 176.870 -0.090 0.000 1.138 83 L CA 0.631 55.402 54.840 -0.115 0.000 0.832 83 L CB 0.795 42.750 42.059 -0.174 0.000 1.124 83 L HN 0.560 nan 8.230 nan 0.000 0.454 84 A N 3.566 126.356 122.820 -0.050 0.000 2.409 84 A HA 0.265 4.585 4.320 0.000 0.000 0.246 84 A C 1.417 178.976 177.584 -0.042 0.000 1.099 84 A CA -0.062 51.954 52.037 -0.035 0.000 0.789 84 A CB 0.114 19.110 19.000 -0.007 0.000 1.053 84 A HN 0.635 nan 8.150 nan 0.000 0.503 85 V N 0.998 120.891 119.914 -0.035 0.000 2.295 85 V HA -0.231 3.889 4.120 0.000 0.000 0.246 85 V C 2.501 178.582 176.094 -0.021 0.000 1.049 85 V CA 2.521 64.799 62.300 -0.036 0.000 1.024 85 V CB -1.036 30.769 31.823 -0.030 0.000 0.648 85 V HN 1.030 nan 8.190 nan 0.000 0.447 86 K N 0.141 120.537 120.400 -0.006 0.000 2.113 86 K HA -0.215 4.105 4.320 0.000 0.000 0.208 86 K C 2.118 178.733 176.600 0.025 0.000 1.047 86 K CA 2.224 58.515 56.287 0.008 0.000 0.928 86 K CB -0.433 32.077 32.500 0.016 0.000 0.716 86 K HN 0.530 nan 8.250 nan 0.000 0.446 87 T N 0.689 115.262 114.554 0.032 0.000 2.770 87 T HA -0.006 4.344 4.350 0.000 0.000 0.263 87 T C 1.732 176.507 174.700 0.126 0.000 1.039 87 T CA 1.402 63.556 62.100 0.088 0.000 1.142 87 T CB -0.143 68.767 68.868 0.070 0.000 0.868 87 T HN 0.169 nan 8.240 nan 0.000 0.435 88 I N 1.062 121.626 120.570 -0.010 0.000 2.286 88 I HA -0.220 3.950 4.170 0.000 0.000 0.248 88 I C 2.747 178.865 176.117 0.002 0.000 1.115 88 I CA 1.347 62.598 61.300 -0.082 0.000 1.392 88 I CB -0.438 37.474 38.000 -0.146 0.000 1.065 88 I HN 0.288 nan 8.210 nan 0.000 0.418 89 Q N 0.361 120.165 119.800 0.007 0.000 2.079 89 Q HA -0.282 4.058 4.340 0.000 0.000 0.200 89 Q C 2.224 178.240 176.000 0.027 0.000 0.974 89 Q CA 1.844 57.649 55.803 0.004 0.000 0.840 89 Q CB -0.107 28.627 28.738 -0.007 0.000 0.898 89 Q HN 0.493 nan 8.270 nan 0.000 0.430 90 Q N -0.093 119.738 119.800 0.050 0.000 2.061 90 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 90 Q C 1.660 177.682 176.000 0.036 0.000 0.984 90 Q CA 1.745 57.565 55.803 0.029 0.000 0.846 90 Q CB -0.298 28.456 28.738 0.027 0.000 0.902 90 Q HN 0.496 nan 8.270 nan 0.000 0.421 91 H N -0.003 119.070 119.070 0.005 0.000 2.319 91 H HA -0.133 4.423 4.556 0.000 0.000 0.299 91 H C 2.141 177.477 175.328 0.013 0.000 1.092 91 H CA 1.689 57.768 56.048 0.052 0.000 1.302 91 H CB -0.069 29.751 29.762 0.096 0.000 1.373 91 H HN 0.334 nan 8.280 nan 0.000 0.497 92 L N 0.208 121.495 121.223 0.105 0.000 2.046 92 L HA -0.113 4.227 4.340 0.000 0.000 0.208 92 L C 2.711 179.554 176.870 -0.044 0.000 1.077 92 L CA 1.321 56.157 54.840 -0.007 0.000 0.747 92 L CB -0.731 41.309 42.059 -0.032 0.000 0.896 92 L HN 0.301 nan 8.230 nan 0.000 0.432 93 G N -0.975 107.808 108.800 -0.030 0.000 2.491 93 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 93 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 93 G C 1.358 176.220 174.900 -0.064 0.000 1.180 93 G CA 0.377 45.448 45.100 -0.049 0.000 0.774 93 G HN 0.373 nan 8.290 nan 0.000 0.562 94 Q N -0.370 119.390 119.800 -0.067 0.000 2.135 94 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 94 Q C 2.685 178.661 176.000 -0.039 0.000 0.981 94 Q CA 0.712 56.468 55.803 -0.079 0.000 0.856 94 Q CB -0.480 28.209 28.738 -0.081 0.000 0.902 94 Q HN 0.366 nan 8.270 nan 0.000 0.425 95 L N 1.572 122.765 121.223 -0.050 0.000 2.056 95 L HA -0.142 4.198 4.340 0.000 0.000 0.207 95 L C 1.935 178.787 176.870 -0.031 0.000 1.078 95 L CA 1.451 56.252 54.840 -0.065 0.000 0.749 95 L CB -1.161 40.745 42.059 -0.256 0.000 0.901 95 L HN 0.192 nan 8.230 nan 0.000 0.433 96 N N -0.917 117.733 118.700 -0.083 0.000 2.025 96 N HA -0.194 4.546 4.740 0.000 0.000 0.194 96 N C 1.811 177.331 175.510 0.017 0.000 1.044 96 N CA 1.339 54.348 53.050 -0.068 0.000 0.851 96 N CB -0.267 38.179 38.487 -0.069 0.000 1.036 96 N HN 0.176 nan 8.380 nan 0.000 0.422 97 M N 0.947 120.544 119.600 -0.005 0.000 2.108 97 M HA -0.095 4.385 4.480 0.000 0.000 0.261 97 M C 2.225 178.554 176.300 0.048 0.000 1.066 97 M CA 0.793 56.090 55.300 -0.005 0.000 1.107 97 M CB -1.047 31.502 32.600 -0.086 0.000 1.356 97 M HN 0.198 nan 8.290 nan 0.000 0.406 98 L N -0.772 120.502 121.223 0.084 0.000 2.043 98 L HA -0.302 4.038 4.340 0.000 0.000 0.212 98 L C 2.235 179.230 176.870 0.208 0.000 1.075 98 L CA 1.954 56.877 54.840 0.139 0.000 0.752 98 L CB -0.553 41.623 42.059 0.194 0.000 0.891 98 L HN 0.335 nan 8.230 nan 0.000 0.432 99 H N -1.218 117.912 119.070 0.100 0.000 2.384 99 H HA -0.076 4.480 4.556 0.000 0.000 0.300 99 H C 2.245 177.598 175.328 0.042 0.000 1.057 99 H CA 1.393 57.487 56.048 0.076 0.000 1.370 99 H CB -0.089 29.656 29.762 -0.028 0.000 1.417 99 H HN 0.211 nan 8.280 nan 0.000 0.527 100 R N 1.084 121.674 120.500 0.149 0.000 2.080 100 R HA -0.103 4.237 4.340 0.000 0.000 0.236 100 R C 1.893 178.239 176.300 0.077 0.000 1.137 100 R CA 1.584 57.734 56.100 0.083 0.000 0.943 100 R CB -0.053 30.279 30.300 0.052 0.000 0.846 100 R HN 0.190 nan 8.270 nan 0.000 0.431 101 R N -0.288 120.261 120.500 0.082 0.000 2.316 101 R HA 0.034 4.375 4.340 0.000 0.000 0.202 101 R C 1.532 177.889 176.300 0.096 0.000 1.029 101 R CA 0.766 56.919 56.100 0.087 0.000 1.018 101 R CB 0.160 30.514 30.300 0.091 0.000 0.888 101 R HN 0.186 nan 8.270 nan 0.000 0.471 102 S N -1.339 114.423 115.700 0.103 0.000 2.535 102 S HA 0.124 4.594 4.470 0.000 0.000 0.214 102 S C 1.111 175.755 174.600 0.074 0.000 0.980 102 S CA 0.643 58.913 58.200 0.117 0.000 0.907 102 S CB 1.021 64.345 63.200 0.206 0.000 0.790 102 S HN 0.640 nan 8.310 nan 0.000 0.510 103 G N 0.961 109.796 108.800 0.058 0.000 2.176 103 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 103 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 103 G C 0.042 174.951 174.900 0.015 0.000 0.979 103 G CA 0.256 45.377 45.100 0.036 0.000 0.641 103 G HN 0.433 nan 8.290 nan 0.000 0.530 104 L N 0.986 122.211 121.223 0.004 0.000 2.431 104 L HA 0.573 4.913 4.340 0.000 0.000 0.260 104 L C -1.853 175.040 176.870 0.038 0.000 1.098 104 L CA -2.474 52.351 54.840 -0.025 0.000 0.800 104 L CB 0.825 42.791 42.059 -0.156 0.000 1.210 104 L HN -0.131 nan 8.230 nan 0.000 0.465 105 P HA 0.185 nan 4.420 nan 0.000 0.276 105 P C -1.294 176.011 177.300 0.010 0.000 1.230 105 P CA -0.352 62.757 63.100 0.016 0.000 0.776 105 P CB 0.438 32.131 31.700 -0.012 0.000 0.888 106 R N 4.641 125.122 120.500 -0.032 0.000 2.390 106 R HA 0.196 4.536 4.340 0.000 0.000 0.291 106 R C -1.657 174.530 176.300 -0.189 0.000 1.070 106 R CA -1.457 54.570 56.100 -0.121 0.000 1.014 106 R CB -0.280 29.980 30.300 -0.067 0.000 1.007 106 R HN 0.353 nan 8.270 nan 0.000 0.466 107 P HA -0.136 nan 4.420 nan 0.000 0.218 107 P C 0.699 177.909 177.300 -0.149 0.000 1.148 107 P CA 1.282 64.231 63.100 -0.251 0.000 0.822 107 P CB 0.249 31.743 31.700 -0.343 0.000 0.784 108 S N -0.850 114.771 115.700 -0.133 0.000 2.547 108 S HA -0.082 4.388 4.470 0.000 0.000 0.235 108 S C 1.169 175.730 174.600 -0.064 0.000 0.980 108 S CA 0.839 58.987 58.200 -0.087 0.000 0.941 108 S CB -0.796 62.359 63.200 -0.075 0.000 0.763 108 S HN 0.216 nan 8.310 nan 0.000 0.532 109 D N 1.530 121.889 120.400 -0.067 0.000 2.355 109 D HA 0.067 4.707 4.640 0.000 0.000 0.218 109 D C 0.404 176.680 176.300 -0.039 0.000 1.004 109 D CA 0.223 54.196 54.000 -0.046 0.000 0.880 109 D CB 0.203 40.978 40.800 -0.042 0.000 0.911 109 D HN 0.352 nan 8.370 nan 0.000 0.528 110 S N 0.342 116.015 115.700 -0.046 0.000 2.578 110 S HA 0.170 4.640 4.470 0.000 0.000 0.283 110 S C 0.933 175.517 174.600 -0.026 0.000 1.195 110 S CA -0.836 57.345 58.200 -0.033 0.000 1.050 110 S CB 2.244 65.424 63.200 -0.033 0.000 1.012 110 S HN -0.119 nan 8.310 nan 0.000 0.511 111 N N 2.265 120.955 118.700 -0.017 0.000 2.166 111 N HA -0.131 4.609 4.740 0.000 0.000 0.186 111 N C 1.780 177.283 175.510 -0.011 0.000 1.019 111 N CA 1.682 54.724 53.050 -0.013 0.000 0.856 111 N CB -0.623 37.859 38.487 -0.008 0.000 0.993 111 N HN 0.778 nan 8.380 nan 0.000 0.426 112 A N -0.029 122.787 122.820 -0.008 0.000 1.865 112 A HA -0.122 4.198 4.320 0.000 0.000 0.217 112 A C 2.425 180.003 177.584 -0.009 0.000 1.191 112 A CA 1.993 54.029 52.037 -0.001 0.000 0.623 112 A CB -1.017 17.988 19.000 0.009 0.000 0.826 112 A HN 0.162 nan 8.150 nan 0.000 0.444 113 V N -0.110 119.791 119.914 -0.021 0.000 2.358 113 V HA -0.189 3.931 4.120 0.000 0.000 0.246 113 V C 2.753 178.825 176.094 -0.036 0.000 1.047 113 V CA 2.188 64.468 62.300 -0.034 0.000 1.035 113 V CB -0.829 30.959 31.823 -0.058 0.000 0.658 113 V HN 0.557 nan 8.190 nan 0.000 0.452 114 S N 0.169 115.850 115.700 -0.033 0.000 2.368 114 S HA -0.120 4.350 4.470 0.000 0.000 0.225 114 S C 1.922 176.508 174.600 -0.024 0.000 1.030 114 S CA 1.481 59.663 58.200 -0.030 0.000 0.999 114 S CB -0.338 62.846 63.200 -0.026 0.000 0.844 114 S HN 0.453 nan 8.310 nan 0.000 0.459 115 L N 0.564 121.776 121.223 -0.019 0.000 2.056 115 L HA -0.022 4.318 4.340 0.000 0.000 0.207 115 L C 2.463 179.323 176.870 -0.016 0.000 1.078 115 L CA 0.782 55.613 54.840 -0.015 0.000 0.749 115 L CB -0.456 41.598 42.059 -0.008 0.000 0.901 115 L HN 0.211 nan 8.230 nan 0.000 0.433 116 V N -0.363 119.541 119.914 -0.018 0.000 2.427 116 V HA -0.308 3.813 4.120 0.000 0.000 0.248 116 V C 2.451 178.526 176.094 -0.033 0.000 1.051 116 V CA 1.658 63.945 62.300 -0.021 0.000 1.048 116 V CB 0.098 31.910 31.823 -0.019 0.000 0.666 116 V HN 0.375 nan 8.190 nan 0.000 0.456 117 M N -0.057 119.521 119.600 -0.037 0.000 2.117 117 M HA -0.116 4.364 4.480 0.000 0.000 0.262 117 M C 2.159 178.438 176.300 -0.035 0.000 1.065 117 M CA 1.942 57.216 55.300 -0.042 0.000 1.114 117 M CB -0.730 31.844 32.600 -0.042 0.000 1.361 117 M HN 0.215 nan 8.290 nan 0.000 0.408 118 R N -0.847 119.636 120.500 -0.028 0.000 2.092 118 R HA -0.136 4.204 4.340 0.000 0.000 0.231 118 R C 2.419 178.705 176.300 -0.023 0.000 1.119 118 R CA 1.642 57.728 56.100 -0.024 0.000 0.970 118 R CB -0.219 30.070 30.300 -0.020 0.000 0.864 118 R HN 0.401 nan 8.270 nan 0.000 0.440 119 R N 0.352 120.839 120.500 -0.022 0.000 2.075 119 R HA -0.091 4.249 4.340 0.000 0.000 0.232 119 R C 2.083 178.368 176.300 -0.026 0.000 1.126 119 R CA 1.658 57.746 56.100 -0.020 0.000 0.963 119 R CB -0.264 30.027 30.300 -0.016 0.000 0.858 119 R HN 0.238 nan 8.270 nan 0.000 0.435 120 I N 0.450 120.999 120.570 -0.034 0.000 2.142 120 I HA -0.278 3.893 4.170 0.000 0.000 0.240 120 I C 2.874 178.967 176.117 -0.039 0.000 1.078 120 I CA 1.332 62.606 61.300 -0.043 0.000 1.343 120 I CB -0.394 37.570 38.000 -0.061 0.000 1.046 120 I HN 0.256 nan 8.210 nan 0.000 0.405 121 R N 1.447 121.925 120.500 -0.036 0.000 2.091 121 R HA -0.258 4.082 4.340 0.000 0.000 0.238 121 R C 2.321 178.606 176.300 -0.026 0.000 1.136 121 R CA 2.066 58.147 56.100 -0.031 0.000 0.959 121 R CB -0.179 30.105 30.300 -0.028 0.000 0.856 121 R HN 0.282 nan 8.270 nan 0.000 0.437 122 K N 0.519 120.905 120.400 -0.023 0.000 2.001 122 K HA -0.160 4.160 4.320 0.000 0.000 0.208 122 K C 1.795 178.384 176.600 -0.019 0.000 1.048 122 K CA 1.780 58.055 56.287 -0.019 0.000 0.932 122 K CB -0.048 32.442 32.500 -0.017 0.000 0.715 122 K HN 0.236 nan 8.250 nan 0.000 0.437 123 E N 0.486 120.674 120.200 -0.021 0.000 2.021 123 E HA -0.225 4.125 4.350 0.000 0.000 0.200 123 E C 1.994 178.581 176.600 -0.022 0.000 1.015 123 E CA 1.836 58.224 56.400 -0.020 0.000 0.824 123 E CB -0.259 29.428 29.700 -0.022 0.000 0.762 123 E HN 0.343 nan 8.360 nan 0.000 0.454 124 N N 0.242 118.926 118.700 -0.027 0.000 2.091 124 N HA -0.171 4.569 4.740 0.000 0.000 0.193 124 N C 1.764 177.260 175.510 -0.022 0.000 1.021 124 N CA 1.010 54.043 53.050 -0.028 0.000 0.862 124 N CB -0.339 38.127 38.487 -0.035 0.000 1.018 124 N HN -0.031 nan 8.380 nan 0.000 0.429 125 V N 0.757 120.658 119.914 -0.021 0.000 2.427 125 V HA -0.172 3.948 4.120 0.000 0.000 0.248 125 V C 1.668 177.753 176.094 -0.016 0.000 1.051 125 V CA 1.553 63.842 62.300 -0.018 0.000 1.048 125 V CB -0.354 31.459 31.823 -0.018 0.000 0.666 125 V HN 0.340 nan 8.190 nan 0.000 0.456 126 D N 0.021 120.411 120.400 -0.016 0.000 2.234 126 D HA -0.006 4.634 4.640 0.000 0.000 0.205 126 D C 2.026 178.319 176.300 -0.013 0.000 0.962 126 D CA 1.234 55.226 54.000 -0.013 0.000 0.855 126 D CB 0.178 40.970 40.800 -0.013 0.000 0.951 126 D HN 0.442 nan 8.370 nan 0.000 0.500 127 A N 0.151 122.963 122.820 -0.014 0.000 2.235 127 A HA 0.313 4.633 4.320 0.000 0.000 0.208 127 A C 1.328 178.905 177.584 -0.012 0.000 1.172 127 A CA 1.022 53.050 52.037 -0.013 0.000 0.786 127 A CB -0.197 18.793 19.000 -0.016 0.000 0.804 127 A HN 0.223 nan 8.150 nan 0.000 0.479 128 G N -0.085 108.707 108.800 -0.012 0.000 2.638 128 G HA2 -0.150 3.810 3.960 0.000 0.000 0.269 128 G HA3 -0.150 3.810 3.960 0.000 0.000 0.269 128 G C -0.350 174.544 174.900 -0.011 0.000 1.141 128 G CA 0.177 45.271 45.100 -0.011 0.000 1.081 128 G HN 0.788 nan 8.290 nan 0.000 0.527 129 E N 0.622 120.815 120.200 -0.012 0.000 2.014 129 E HA 0.561 4.911 4.350 0.000 0.000 0.275 129 E C 0.788 177.383 176.600 -0.009 0.000 0.997 129 E CA -0.787 55.607 56.400 -0.011 0.000 0.804 129 E CB 0.436 30.127 29.700 -0.015 0.000 1.090 129 E HN 0.481 nan 8.360 nan 0.000 0.401 130 R N 2.711 123.208 120.500 -0.005 0.000 2.404 130 R HA 0.524 4.864 4.340 0.000 0.000 0.291 130 R C 0.158 176.459 176.300 0.001 0.000 1.025 130 R CA -0.245 55.852 56.100 -0.005 0.000 0.991 130 R CB 1.439 31.735 30.300 -0.006 0.000 1.053 130 R HN 0.658 nan 8.270 nan 0.000 0.479 131 A N 2.413 125.231 122.820 -0.003 0.000 2.245 131 A HA 0.112 4.432 4.320 0.000 0.000 0.279 131 A C -0.390 177.197 177.584 0.006 0.000 1.290 131 A CA 0.286 52.327 52.037 0.005 0.000 0.819 131 A CB 0.199 19.198 19.000 -0.002 0.000 1.173 131 A HN 0.548 nan 8.150 nan 0.000 0.508 132 K N 0.780 121.185 120.400 0.008 0.000 2.389 132 K HA 0.227 4.547 4.320 0.000 0.000 0.261 132 K C -0.292 176.132 176.600 -0.293 0.000 1.014 132 K CA -0.383 55.889 56.287 -0.026 0.000 0.920 132 K CB 1.251 33.879 32.500 0.212 0.000 1.149 132 K HN 0.670 nan 8.250 nan 0.000 0.444 133 Q N 2.140 121.734 119.800 -0.344 0.000 2.306 133 Q HA 0.551 4.892 4.340 0.000 0.000 0.241 133 Q C -0.847 174.660 176.000 -0.821 0.000 0.948 133 Q CA -0.660 54.903 55.803 -0.399 0.000 0.886 133 Q CB 1.675 30.299 28.738 -0.190 0.000 1.227 133 Q HN 0.469 nan 8.270 nan 0.000 0.457 134 A N 2.698 125.143 122.820 -0.625 0.000 2.325 134 A HA 0.492 4.812 4.320 0.000 0.000 0.333 134 A C -0.749 176.712 177.584 -0.205 0.000 1.155 134 A CA -0.832 50.894 52.037 -0.519 0.000 0.814 134 A CB 0.966 19.636 19.000 -0.550 0.000 1.206 134 A HN 0.687 nan 8.150 nan 0.000 0.482 135 L N 1.736 122.970 121.223 0.018 0.000 2.426 135 L HA 0.513 4.853 4.340 0.000 0.000 0.271 135 L C 0.683 177.656 176.870 0.172 0.000 1.169 135 L CA 0.385 55.302 54.840 0.128 0.000 0.836 135 L CB 0.737 42.923 42.059 0.212 0.000 1.112 135 L HN 0.821 nan 8.230 nan 0.000 0.465 136 A N 4.807 127.729 122.820 0.171 0.000 2.309 136 A HA 0.447 4.767 4.320 0.000 0.000 0.298 136 A C -0.897 176.790 177.584 0.171 0.000 1.165 136 A CA -0.376 51.724 52.037 0.105 0.000 0.821 136 A CB 0.037 19.062 19.000 0.042 0.000 1.102 136 A HN 0.615 nan 8.150 nan 0.000 0.500 137 F N 2.217 122.072 119.950 -0.158 0.000 2.359 137 F HA 0.433 4.960 4.527 0.000 0.000 0.370 137 F C 0.159 175.884 175.800 -0.125 0.000 1.077 137 F CA -0.237 57.539 58.000 -0.372 0.000 1.136 137 F CB 0.604 39.284 39.000 -0.534 0.000 1.387 137 F HN 0.750 nan 8.300 nan 0.000 0.468 138 E N 2.204 122.204 120.200 -0.333 0.000 2.284 138 E HA 0.339 4.689 4.350 0.000 0.000 0.255 138 E C 0.892 177.186 176.600 -0.510 0.000 1.052 138 E CA -0.814 55.466 56.400 -0.199 0.000 0.904 138 E CB 0.877 30.554 29.700 -0.039 0.000 1.217 138 E HN 0.514 nan 8.360 nan 0.000 0.438 139 R N 0.309 120.599 120.500 -0.349 0.000 2.139 139 R HA -0.177 4.163 4.340 0.000 0.000 0.243 139 R C 1.990 178.152 176.300 -0.229 0.000 1.145 139 R CA 2.533 58.445 56.100 -0.313 0.000 0.976 139 R CB -0.755 29.514 30.300 -0.052 0.000 0.866 139 R HN 0.741 nan 8.270 nan 0.000 0.449 140 T N -2.345 112.103 114.554 -0.176 0.000 2.867 140 T HA -0.088 4.262 4.350 0.000 0.000 0.268 140 T C 1.315 175.920 174.700 -0.158 0.000 1.057 140 T CA 1.464 63.491 62.100 -0.121 0.000 1.136 140 T CB -0.217 68.621 68.868 -0.049 0.000 0.874 140 T HN 0.230 nan 8.240 nan 0.000 0.466 141 D N 0.128 120.350 120.400 -0.297 0.000 2.183 141 D HA 0.073 4.713 4.640 0.000 0.000 0.205 141 D C 1.605 177.604 176.300 -0.503 0.000 0.962 141 D CA 0.561 54.350 54.000 -0.353 0.000 0.849 141 D CB -0.326 40.105 40.800 -0.615 0.000 0.978 141 D HN 0.422 nan 8.370 nan 0.000 0.488 142 F N 2.173 121.579 119.950 -0.907 0.000 2.325 142 F HA -0.083 4.444 4.527 0.000 0.000 0.299 142 F C 1.573 177.226 175.800 -0.245 0.000 1.090 142 F CA 0.986 58.656 58.000 -0.551 0.000 1.392 142 F CB 0.083 38.704 39.000 -0.632 0.000 1.053 142 F HN -0.250 nan 8.300 nan 0.000 0.521 143 D N -0.320 119.839 120.400 -0.401 0.000 2.213 143 D HA -0.136 4.504 4.640 0.000 0.000 0.205 143 D C 2.168 178.321 176.300 -0.246 0.000 0.961 143 D CA 0.724 54.496 54.000 -0.380 0.000 0.853 143 D CB -0.230 40.432 40.800 -0.229 0.000 0.967 143 D HN 0.446 nan 8.370 nan 0.000 0.496 144 Q N 0.511 120.212 119.800 -0.165 0.000 2.123 144 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 144 Q C 2.004 177.961 176.000 -0.072 0.000 0.966 144 Q CA 0.909 56.656 55.803 -0.092 0.000 0.845 144 Q CB 0.257 28.971 28.738 -0.041 0.000 0.907 144 Q HN 0.034 nan 8.270 nan 0.000 0.439 145 V N 0.836 120.720 119.914 -0.050 0.000 2.323 145 V HA -0.187 3.933 4.120 0.000 0.000 0.244 145 V C 2.351 178.405 176.094 -0.067 0.000 1.041 145 V CA 1.706 64.018 62.300 0.020 0.000 1.025 145 V CB -0.531 31.398 31.823 0.176 0.000 0.656 145 V HN 0.337 nan 8.190 nan 0.000 0.451 146 R N -0.303 120.062 120.500 -0.225 0.000 2.355 146 R HA -0.128 4.212 4.340 0.000 0.000 0.219 146 R C 2.094 178.296 176.300 -0.163 0.000 1.107 146 R CA 1.415 57.343 56.100 -0.287 0.000 1.021 146 R CB -0.025 29.918 30.300 -0.595 0.000 0.852 146 R HN 0.526 nan 8.270 nan 0.000 0.475 147 S N -0.436 115.191 115.700 -0.122 0.000 2.506 147 S HA 0.062 4.532 4.470 0.000 0.000 0.230 147 S C 1.618 176.189 174.600 -0.048 0.000 1.066 147 S CA 0.039 58.190 58.200 -0.081 0.000 0.940 147 S CB 0.170 63.323 63.200 -0.079 0.000 0.818 147 S HN 0.116 nan 8.310 nan 0.000 0.518 148 L N 1.218 122.419 121.223 -0.037 0.000 2.007 148 L HA 0.134 4.474 4.340 0.000 0.000 0.205 148 L C 1.714 178.582 176.870 -0.003 0.000 1.073 148 L CA 1.281 56.110 54.840 -0.018 0.000 0.744 148 L CB -0.365 41.688 42.059 -0.009 0.000 0.898 148 L HN 0.247 nan 8.230 nan 0.000 0.435 149 M N -0.290 119.315 119.600 0.008 0.000 2.738 149 M HA 0.078 4.558 4.480 0.000 0.000 0.295 149 M C 1.037 177.351 176.300 0.023 0.000 1.266 149 M CA 0.096 55.410 55.300 0.023 0.000 0.985 149 M CB 0.041 32.666 32.600 0.042 0.000 1.365 149 M HN 0.262 nan 8.290 nan 0.000 0.492 150 E N -0.552 119.650 120.200 0.004 0.000 2.307 150 E HA 0.041 4.391 4.350 0.000 0.000 0.195 150 E C 1.199 177.810 176.600 0.017 0.000 0.975 150 E CA 0.331 56.734 56.400 0.006 0.000 0.878 150 E CB 0.175 29.861 29.700 -0.024 0.000 0.845 150 E HN 0.360 nan 8.360 nan 0.000 0.488 151 N N 0.870 119.577 118.700 0.012 0.000 2.356 151 N HA 0.014 4.755 4.740 0.000 0.000 0.178 151 N C 0.189 175.713 175.510 0.023 0.000 1.075 151 N CA 0.216 53.275 53.050 0.015 0.000 0.889 151 N CB 0.651 39.142 38.487 0.006 0.000 0.999 151 N HN 0.035 nan 8.380 nan 0.000 0.464 152 S N 0.931 116.647 115.700 0.027 0.000 2.549 152 S HA -0.033 4.437 4.470 0.000 0.000 0.286 152 S C 0.849 175.476 174.600 0.044 0.000 1.314 152 S CA -0.092 58.128 58.200 0.033 0.000 1.062 152 S CB 0.671 63.892 63.200 0.035 0.000 0.865 152 S HN 0.127 nan 8.310 nan 0.000 0.498 153 D N 3.005 123.430 120.400 0.042 0.000 2.349 153 D HA 0.041 4.681 4.640 0.000 0.000 0.215 153 D C 0.130 176.466 176.300 0.060 0.000 1.016 153 D CA 0.120 54.149 54.000 0.048 0.000 0.870 153 D CB 0.318 41.139 40.800 0.037 0.000 0.917 153 D HN 0.554 nan 8.370 nan 0.000 0.524 154 R N 0.544 121.079 120.500 0.059 0.000 2.484 154 R HA 0.015 4.355 4.340 0.000 0.000 0.293 154 R C 1.386 177.746 176.300 0.100 0.000 1.023 154 R CA -0.406 55.735 56.100 0.068 0.000 1.037 154 R CB 0.873 31.205 30.300 0.054 0.000 0.951 154 R HN 0.062 nan 8.270 nan 0.000 0.418 155 C N 3.029 122.402 119.300 0.121 0.000 2.401 155 C HA -0.211 4.249 4.460 0.000 0.000 0.276 155 C C 2.741 177.855 174.990 0.206 0.000 1.233 155 C CA 1.401 60.538 59.018 0.198 0.000 1.753 155 C CB -0.669 27.191 27.740 0.199 0.000 2.029 155 C HN 0.946 nan 8.230 nan 0.000 0.478 156 Q N 0.555 120.430 119.800 0.124 0.000 2.045 156 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 156 Q C 1.606 177.627 176.000 0.036 0.000 0.991 156 Q CA 2.789 58.629 55.803 0.063 0.000 0.851 156 Q CB -0.324 28.436 28.738 0.038 0.000 0.911 156 Q HN 0.655 nan 8.270 nan 0.000 0.418 157 D N 0.056 120.490 120.400 0.055 0.000 2.123 157 D HA -0.153 4.487 4.640 0.000 0.000 0.196 157 D C 1.798 178.140 176.300 0.071 0.000 0.992 157 D CA 1.365 55.396 54.000 0.051 0.000 0.833 157 D CB -0.169 40.663 40.800 0.054 0.000 0.954 157 D HN 0.390 nan 8.370 nan 0.000 0.455 158 I N 0.244 120.886 120.570 0.121 0.000 2.286 158 I HA -0.229 3.941 4.170 0.000 0.000 0.248 158 I C 2.487 178.701 176.117 0.162 0.000 1.115 158 I CA 0.879 62.288 61.300 0.182 0.000 1.392 158 I CB -0.093 38.068 38.000 0.269 0.000 1.065 158 I HN -0.053 nan 8.210 nan 0.000 0.418 159 R N 1.004 121.519 120.500 0.026 0.000 2.062 159 R HA -0.126 4.214 4.340 0.000 0.000 0.229 159 R C 2.157 178.309 176.300 -0.247 0.000 1.128 159 R CA 1.480 57.320 56.100 -0.434 0.000 0.960 159 R CB -0.143 29.622 30.300 -0.892 0.000 0.855 159 R HN 0.240 nan 8.270 nan 0.000 0.432 160 N N 1.089 119.696 118.700 -0.155 0.000 2.094 160 N HA -0.214 4.526 4.740 0.000 0.000 0.191 160 N C 1.783 177.293 175.510 0.000 0.000 1.023 160 N CA 1.339 54.328 53.050 -0.102 0.000 0.857 160 N CB -0.323 38.126 38.487 -0.064 0.000 1.013 160 N HN 0.261 nan 8.380 nan 0.000 0.426 161 L N 0.384 121.634 121.223 0.046 0.000 2.046 161 L HA -0.127 4.213 4.340 0.000 0.000 0.208 161 L C 2.202 179.158 176.870 0.143 0.000 1.077 161 L CA 1.128 56.038 54.840 0.118 0.000 0.747 161 L CB -0.391 41.742 42.059 0.125 0.000 0.896 161 L HN 0.142 nan 8.230 nan 0.000 0.432 162 A N -0.189 122.714 122.820 0.140 0.000 1.883 162 A HA -0.314 4.006 4.320 0.000 0.000 0.217 162 A C 2.111 179.820 177.584 0.208 0.000 1.186 162 A CA 1.897 54.061 52.037 0.212 0.000 0.624 162 A CB -0.947 18.203 19.000 0.249 0.000 0.822 162 A HN 0.499 nan 8.150 nan 0.000 0.444 163 F N 0.586 120.465 119.950 -0.119 0.000 2.102 163 F HA -0.108 4.419 4.527 0.000 0.000 0.298 163 F C 1.784 177.376 175.800 -0.345 0.000 1.105 163 F CA 1.662 59.373 58.000 -0.481 0.000 1.239 163 F CB -0.327 38.121 39.000 -0.919 0.000 0.991 163 F HN 0.121 nan 8.300 nan 0.000 0.474 164 L N 0.085 121.032 121.223 -0.459 0.000 2.265 164 L HA -0.108 4.232 4.340 0.000 0.000 0.215 164 L C 2.583 179.165 176.870 -0.479 0.000 1.117 164 L CA 0.999 55.464 54.840 -0.624 0.000 0.782 164 L CB -1.357 40.538 42.059 -0.274 0.000 0.914 164 L HN 0.430 nan 8.230 nan 0.000 0.441 165 G N 0.138 108.794 108.800 -0.239 0.000 2.439 165 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 165 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 165 G C 1.428 176.211 174.900 -0.195 0.000 1.199 165 G CA 0.199 45.173 45.100 -0.210 0.000 0.807 165 G HN 0.102 nan 8.290 nan 0.000 0.537 166 I N 2.175 122.681 120.570 -0.106 0.000 2.113 166 I HA -0.218 3.952 4.170 0.000 0.000 0.242 166 I C 3.216 179.224 176.117 -0.181 0.000 1.064 166 I CA 1.536 62.795 61.300 -0.068 0.000 1.320 166 I CB -0.490 37.555 38.000 0.074 0.000 1.028 166 I HN 0.246 nan 8.210 nan 0.000 0.406 167 A N -0.296 122.305 122.820 -0.364 0.000 1.848 167 A HA -0.358 3.962 4.320 0.000 0.000 0.217 167 A C 2.375 179.832 177.584 -0.212 0.000 1.220 167 A CA 2.345 54.170 52.037 -0.354 0.000 0.645 167 A CB -1.617 17.014 19.000 -0.616 0.000 0.842 167 A HN 0.532 nan 8.150 nan 0.000 0.451 168 Y N 1.494 121.595 120.300 -0.332 0.000 2.102 168 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 168 Y C 2.341 178.129 175.900 -0.186 0.000 1.178 168 Y CA 2.467 60.428 58.100 -0.233 0.000 1.146 168 Y CB -0.269 37.981 38.460 -0.350 0.000 0.968 168 Y HN 0.533 nan 8.280 nan 0.000 0.504 169 N N -0.804 117.759 118.700 -0.229 0.000 2.457 169 N HA -0.118 4.622 4.740 0.000 0.000 0.180 169 N C 1.203 176.610 175.510 -0.170 0.000 1.050 169 N CA 1.731 54.661 53.050 -0.200 0.000 0.906 169 N CB -0.123 38.331 38.487 -0.054 0.000 0.968 169 N HN 0.582 nan 8.380 nan 0.000 0.445 170 T N -2.435 112.024 114.554 -0.158 0.000 3.040 170 T HA 0.223 4.573 4.350 0.000 0.000 0.266 170 T C 0.991 175.610 174.700 -0.134 0.000 1.005 170 T CA -0.288 61.743 62.100 -0.115 0.000 0.906 170 T CB 0.218 69.043 68.868 -0.071 0.000 1.082 170 T HN 0.017 nan 8.240 nan 0.000 0.531 171 L N 0.020 121.142 121.223 -0.167 0.000 4.491 171 L HA -0.161 4.179 4.340 0.000 0.000 0.433 171 L C 0.570 177.326 176.870 -0.189 0.000 1.135 171 L CA 0.540 55.279 54.840 -0.169 0.000 0.971 171 L CB -2.452 39.509 42.059 -0.163 0.000 1.949 171 L HN 0.542 nan 8.230 nan 0.000 0.953 172 L N 0.192 121.330 121.223 -0.142 0.000 2.483 172 L HA -0.005 4.335 4.340 0.000 0.000 0.275 172 L C 1.466 178.276 176.870 -0.100 0.000 1.220 172 L CA 0.516 55.287 54.840 -0.114 0.000 0.833 172 L CB 0.328 42.349 42.059 -0.063 0.000 1.102 172 L HN 0.096 nan 8.230 nan 0.000 0.490 173 K N 1.798 122.145 120.400 -0.088 0.000 2.138 173 K HA 0.161 4.481 4.320 0.000 0.000 0.251 173 K C 1.181 177.780 176.600 -0.002 0.000 1.015 173 K CA -0.313 55.939 56.287 -0.058 0.000 0.917 173 K CB 1.068 33.525 32.500 -0.071 0.000 1.021 173 K HN 0.496 nan 8.250 nan 0.000 0.485 174 I N -0.514 120.072 120.570 0.026 0.000 2.090 174 I HA -0.220 3.950 4.170 0.000 0.000 0.236 174 I C 2.123 178.263 176.117 0.038 0.000 1.064 174 I CA 1.546 62.894 61.300 0.079 0.000 1.324 174 I CB -0.811 37.236 38.000 0.078 0.000 1.044 174 I HN 0.565 nan 8.210 nan 0.000 0.399 175 A N 0.707 123.527 122.820 0.001 0.000 2.042 175 A HA -0.279 4.041 4.320 0.000 0.000 0.222 175 A C 2.158 179.738 177.584 -0.007 0.000 1.167 175 A CA 2.429 54.457 52.037 -0.014 0.000 0.649 175 A CB -0.917 18.069 19.000 -0.023 0.000 0.809 175 A HN 0.674 nan 8.150 nan 0.000 0.457 176 E N -0.461 119.740 120.200 0.002 0.000 2.072 176 E HA -0.057 4.293 4.350 0.000 0.000 0.190 176 E C 1.782 178.409 176.600 0.044 0.000 0.982 176 E CA 1.203 57.609 56.400 0.010 0.000 0.803 176 E CB -0.208 29.487 29.700 -0.008 0.000 0.755 176 E HN 0.742 nan 8.360 nan 0.000 0.453 177 I N 0.603 121.218 120.570 0.074 0.000 2.614 177 I HA -0.178 3.992 4.170 0.000 0.000 0.258 177 I C 2.268 178.495 176.117 0.183 0.000 1.189 177 I CA 0.637 62.032 61.300 0.159 0.000 1.462 177 I CB -0.218 37.898 38.000 0.192 0.000 1.092 177 I HN 0.085 nan 8.210 nan 0.000 0.442 178 A N 2.056 124.916 122.820 0.066 0.000 1.929 178 A HA -0.141 4.179 4.320 0.000 0.000 0.216 178 A C 2.379 179.872 177.584 -0.151 0.000 1.176 178 A CA 1.080 53.100 52.037 -0.029 0.000 0.628 178 A CB -0.435 18.511 19.000 -0.090 0.000 0.816 178 A HN 0.508 nan 8.150 nan 0.000 0.444 179 R N -0.341 120.114 120.500 -0.074 0.000 2.240 179 R HA 0.250 4.590 4.340 0.000 0.000 0.203 179 R C 0.169 176.582 176.300 0.189 0.000 1.011 179 R CA -0.058 56.020 56.100 -0.037 0.000 1.007 179 R CB -0.702 29.616 30.300 0.031 0.000 0.911 179 R HN 0.391 nan 8.270 nan 0.000 0.468 180 I N 2.892 123.559 120.570 0.162 0.000 2.845 180 I HA -0.107 4.063 4.170 0.000 0.000 0.296 180 I C 0.450 176.736 176.117 0.281 0.000 1.216 180 I CA 0.701 62.105 61.300 0.173 0.000 1.438 180 I CB 0.285 38.376 38.000 0.152 0.000 1.342 180 I HN 0.209 nan 8.210 nan 0.000 0.577 181 R N 4.122 124.711 120.500 0.149 0.000 2.854 181 R HA 0.397 4.737 4.340 0.000 0.000 0.271 181 R C 0.795 177.101 176.300 0.011 0.000 0.996 181 R CA -0.975 55.171 56.100 0.077 0.000 0.961 181 R CB 1.474 31.754 30.300 -0.034 0.000 1.182 181 R HN 0.332 nan 8.270 nan 0.000 0.479 182 V N 1.967 121.871 119.914 -0.017 0.000 2.282 182 V HA -0.352 3.768 4.120 0.000 0.000 0.249 182 V C 2.268 178.348 176.094 -0.023 0.000 1.057 182 V CA 2.448 64.731 62.300 -0.029 0.000 1.032 182 V CB -0.747 31.048 31.823 -0.048 0.000 0.645 182 V HN 0.796 nan 8.190 nan 0.000 0.447 183 K N 0.038 120.422 120.400 -0.028 0.000 2.147 183 K HA -0.194 4.126 4.320 0.000 0.000 0.205 183 K C 1.628 178.229 176.600 0.002 0.000 1.049 183 K CA 1.989 58.269 56.287 -0.012 0.000 0.936 183 K CB -0.486 32.005 32.500 -0.015 0.000 0.722 183 K HN 0.323 nan 8.250 nan 0.000 0.446 184 D N 0.585 120.968 120.400 -0.030 0.000 2.384 184 D HA -0.039 4.601 4.640 0.000 0.000 0.222 184 D C -0.165 176.119 176.300 -0.027 0.000 0.976 184 D CA 0.822 54.768 54.000 -0.091 0.000 0.915 184 D CB 0.025 40.735 40.800 -0.150 0.000 0.896 184 D HN 0.274 nan 8.370 nan 0.000 0.523 185 I N 0.135 120.710 120.570 0.008 0.000 2.362 185 I HA 0.061 4.231 4.170 0.000 0.000 0.289 185 I C 0.428 176.568 176.117 0.038 0.000 0.994 185 I CA -0.256 61.060 61.300 0.027 0.000 1.158 185 I CB 1.954 39.962 38.000 0.013 0.000 1.315 185 I HN -0.290 nan 8.210 nan 0.000 0.451 186 S N 5.868 121.602 115.700 0.055 0.000 2.766 186 S HA 0.797 5.267 4.470 0.000 0.000 0.307 186 S C -0.437 174.185 174.600 0.036 0.000 1.121 186 S CA -0.663 57.565 58.200 0.046 0.000 0.980 186 S CB 1.302 64.537 63.200 0.057 0.000 1.159 186 S HN 0.480 nan 8.310 nan 0.000 0.546 187 R N 0.557 121.074 120.500 0.028 0.000 2.561 187 R HA 0.804 5.144 4.340 0.000 0.000 0.297 187 R C -0.570 175.743 176.300 0.022 0.000 0.969 187 R CA -0.325 55.790 56.100 0.025 0.000 0.879 187 R CB 1.569 31.881 30.300 0.020 0.000 1.178 187 R HN 0.850 nan 8.270 nan 0.000 0.445 188 T N 0.140 114.708 114.554 0.023 0.000 2.648 188 T HA 0.209 4.559 4.350 0.000 0.000 0.300 188 T C -1.343 173.368 174.700 0.020 0.000 1.751 188 T CA -0.436 61.676 62.100 0.019 0.000 0.959 188 T CB 0.560 69.438 68.868 0.017 0.000 1.888 188 T HN 0.691 nan 8.240 nan 0.000 0.480 189 D N 0.261 120.671 120.400 0.017 0.000 2.723 189 D HA 0.055 4.695 4.640 0.000 0.000 0.236 189 D C 0.476 176.788 176.300 0.019 0.000 1.138 189 D CA 3.319 57.329 54.000 0.017 0.000 0.676 189 D CB -1.273 39.538 40.800 0.019 0.000 1.069 189 D HN 1.382 nan 8.370 nan 0.000 0.430 190 G N -1.496 107.314 108.800 0.018 0.000 2.482 190 G HA2 0.028 3.988 3.960 0.000 0.000 0.214 190 G HA3 0.028 3.988 3.960 0.000 0.000 0.214 190 G C 0.895 175.807 174.900 0.021 0.000 1.271 190 G CA -0.015 45.096 45.100 0.019 0.000 0.944 190 G HN 0.826 nan 8.290 nan 0.000 0.568 191 G N 0.094 108.908 108.800 0.023 0.000 3.061 191 G HA2 0.391 4.351 3.960 0.000 0.000 0.208 191 G HA3 0.391 4.351 3.960 0.000 0.000 0.208 191 G C 0.850 175.769 174.900 0.032 0.000 1.175 191 G CA 1.111 46.227 45.100 0.026 0.000 0.812 191 G HN 0.616 nan 8.290 nan 0.000 0.523 192 R N -0.952 119.567 120.500 0.032 0.000 2.517 192 R HA 0.719 5.059 4.340 0.000 0.000 0.250 192 R C 0.176 176.498 176.300 0.037 0.000 1.213 192 R CA -0.398 55.724 56.100 0.038 0.000 1.146 192 R CB 0.660 30.981 30.300 0.036 0.000 1.279 192 R HN 0.147 nan 8.270 nan 0.000 0.597 193 M N 0.840 120.465 119.600 0.041 0.000 2.716 193 M HA 0.497 4.977 4.480 0.000 0.000 0.307 193 M C -1.455 174.869 176.300 0.040 0.000 1.223 193 M CA -0.936 54.388 55.300 0.041 0.000 0.871 193 M CB 2.278 34.906 32.600 0.047 0.000 1.739 193 M HN 0.398 nan 8.290 nan 0.000 0.475 194 L N 2.694 123.943 121.223 0.043 0.000 2.401 194 L HA 0.853 5.193 4.340 0.000 0.000 0.266 194 L C -1.860 175.046 176.870 0.060 0.000 0.991 194 L CA -0.766 54.104 54.840 0.049 0.000 0.818 194 L CB 2.204 44.293 42.059 0.049 0.000 1.321 194 L HN 0.784 nan 8.230 nan 0.000 0.413 195 I N 2.898 123.508 120.570 0.068 0.000 2.644 195 I HA 0.464 4.634 4.170 0.000 0.000 0.291 195 I C -1.678 174.498 176.117 0.099 0.000 1.180 195 I CA -0.018 61.321 61.300 0.065 0.000 1.040 195 I CB 1.803 39.827 38.000 0.040 0.000 1.255 195 I HN 0.742 nan 8.210 nan 0.000 0.422 196 H N 6.918 126.001 119.070 0.022 0.000 2.547 196 H HA 0.733 5.289 4.556 0.000 0.000 0.342 196 H C -1.501 173.842 175.328 0.025 0.000 1.048 196 H CA -0.726 55.332 56.048 0.018 0.000 1.204 196 H CB 1.636 31.406 29.762 0.013 0.000 1.493 196 H HN 0.670 nan 8.280 nan 0.000 0.511 197 I N 2.529 123.082 120.570 -0.029 0.000 3.941 197 I HA 0.478 4.649 4.170 0.000 0.000 0.253 197 I C 1.669 177.804 176.117 0.031 0.000 1.212 197 I CA -0.544 60.715 61.300 -0.068 0.000 1.245 197 I CB 0.336 38.322 38.000 -0.024 0.000 1.413 197 I HN 0.661 nan 8.210 nan 0.000 0.491 198 G N -0.638 108.173 108.800 0.018 0.000 2.610 198 G HA2 0.069 4.030 3.960 0.000 0.000 0.215 198 G HA3 0.069 4.030 3.960 0.000 0.000 0.215 198 G C 0.248 175.162 174.900 0.024 0.000 1.243 198 G CA 0.276 45.397 45.100 0.034 0.000 0.847 198 G HN 0.650 nan 8.290 nan 0.000 0.560 199 R N 0.825 121.326 120.500 0.002 0.000 2.555 199 R HA -0.176 4.164 4.340 0.000 0.000 0.307 199 R C -0.438 175.856 176.300 -0.010 0.000 1.019 199 R CA 0.821 56.912 56.100 -0.016 0.000 0.859 199 R CB -2.095 28.190 30.300 -0.024 0.000 2.370 199 R HN 1.526 nan 8.270 nan 0.000 0.504 200 T N -1.385 113.163 114.554 -0.010 0.000 2.548 200 T HA 0.084 4.435 4.350 0.000 0.000 0.483 200 T C -1.120 173.583 174.700 0.004 0.000 1.373 200 T CA -0.279 61.818 62.100 -0.004 0.000 2.242 200 T CB -0.210 68.657 68.868 -0.001 0.000 2.239 200 T HN 0.625 nan 8.240 nan 0.000 0.487 201 K N 0.540 120.943 120.400 0.004 0.000 2.173 201 K HA 0.522 4.842 4.320 0.000 0.000 0.323 201 K C -0.376 176.227 176.600 0.005 0.000 1.727 201 K CA 0.665 56.956 56.287 0.007 0.000 0.943 201 K CB 0.043 32.549 32.500 0.010 0.000 1.403 201 K HN 1.724 nan 8.250 nan 0.000 0.432 202 T N 1.465 116.022 114.554 0.004 0.000 4.481 202 T HA 0.287 4.638 4.350 0.000 0.000 0.211 202 T C 0.476 175.176 174.700 0.000 0.000 0.923 202 T CA -0.025 62.075 62.100 0.000 0.000 1.441 202 T CB -0.314 68.553 68.868 -0.000 0.000 0.771 202 T HN 0.205 nan 8.240 nan 0.000 0.586 203 L N -0.104 121.120 121.223 0.002 0.000 3.542 203 L HA -0.175 4.165 4.340 0.000 0.000 0.060 203 L C 0.882 177.754 176.870 0.003 0.000 4.389 203 L CA 1.945 56.786 54.840 0.002 0.000 0.557 203 L CB -2.124 39.934 42.059 -0.001 0.000 3.528 203 L HN 0.545 nan 8.230 nan 0.000 0.847 204 V N 1.918 121.833 119.914 0.003 0.000 2.439 204 V HA 0.471 4.591 4.120 0.000 0.000 0.271 204 V C 0.640 176.737 176.094 0.005 0.000 1.040 204 V CA 1.132 63.434 62.300 0.004 0.000 1.002 204 V CB 0.806 32.631 31.823 0.004 0.000 1.000 204 V HN 0.770 nan 8.190 nan 0.000 0.477 205 S N 3.274 118.977 115.700 0.006 0.000 2.683 205 S HA 0.251 4.721 4.470 0.000 0.000 0.264 205 S C -0.492 174.113 174.600 0.008 0.000 1.066 205 S CA -0.135 58.069 58.200 0.007 0.000 0.846 205 S CB 1.772 64.977 63.200 0.008 0.000 1.114 205 S HN 0.745 nan 8.310 nan 0.000 0.476 206 T N 0.948 115.508 114.554 0.010 0.000 3.149 206 T HA 0.616 4.966 4.350 0.000 0.000 0.373 206 T C 1.589 176.301 174.700 0.021 0.000 1.364 206 T CA 0.527 62.634 62.100 0.012 0.000 1.110 206 T CB -0.464 68.410 68.868 0.010 0.000 1.127 206 T HN 1.841 nan 8.240 nan 0.000 0.576 207 A N 3.865 126.698 122.820 0.021 0.000 1.698 207 A HA 0.038 4.358 4.320 0.000 0.000 0.304 207 A C 1.376 178.997 177.584 0.061 0.000 3.354 207 A CA 2.188 54.246 52.037 0.034 0.000 0.884 207 A CB -1.360 17.653 19.000 0.022 0.000 0.798 207 A HN 1.555 nan 8.150 nan 0.000 0.543 208 G N -4.392 104.444 108.800 0.060 0.000 2.601 208 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 208 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 208 G C -0.450 174.490 174.900 0.068 0.000 1.456 208 G CA 0.200 45.364 45.100 0.107 0.000 0.804 208 G HN 1.517 nan 8.290 nan 0.000 0.499 209 V N -1.911 118.053 119.914 0.084 0.000 4.263 209 V HA 0.970 5.090 4.120 0.000 0.000 0.280 209 V C 0.016 176.162 176.094 0.086 0.000 1.327 209 V CA -0.709 61.624 62.300 0.054 0.000 0.863 209 V CB 1.660 33.501 31.823 0.031 0.000 1.289 209 V HN 0.786 nan 8.190 nan 0.000 0.450 210 E N -0.119 120.117 120.200 0.061 0.000 3.124 210 E HA 0.287 4.637 4.350 0.000 0.000 0.331 210 E C -1.331 175.296 176.600 0.045 0.000 1.139 210 E CA -0.457 55.986 56.400 0.073 0.000 0.949 210 E CB 0.393 30.123 29.700 0.050 0.000 1.423 210 E HN 0.573 nan 8.360 nan 0.000 0.388 211 K N 0.679 121.100 120.400 0.035 0.000 2.448 211 K HA 0.378 4.698 4.320 0.000 0.000 0.278 211 K C -0.229 176.386 176.600 0.024 0.000 1.009 211 K CA -0.054 56.242 56.287 0.015 0.000 0.995 211 K CB 0.987 33.486 32.500 -0.002 0.000 0.917 211 K HN 0.347 nan 8.250 nan 0.000 0.481 212 A N 4.706 127.537 122.820 0.018 0.000 2.311 212 A HA 0.465 4.785 4.320 0.000 0.000 0.306 212 A C -0.116 177.483 177.584 0.025 0.000 1.189 212 A CA -0.867 51.185 52.037 0.026 0.000 0.791 212 A CB 0.307 19.323 19.000 0.026 0.000 1.172 212 A HN 0.629 nan 8.150 nan 0.000 0.481 213 L N 2.188 123.432 121.223 0.035 0.000 2.461 213 L HA 0.249 4.589 4.340 0.000 0.000 0.272 213 L C 1.164 178.065 176.870 0.052 0.000 1.197 213 L CA -0.443 54.423 54.840 0.044 0.000 0.836 213 L CB 0.374 42.468 42.059 0.059 0.000 1.105 213 L HN 0.830 nan 8.230 nan 0.000 0.477 214 S N 1.792 117.531 115.700 0.065 0.000 2.625 214 S HA 0.233 4.703 4.470 0.000 0.000 0.258 214 S C 1.082 175.727 174.600 0.075 0.000 1.256 214 S CA -0.732 57.510 58.200 0.071 0.000 0.983 214 S CB 0.662 63.917 63.200 0.092 0.000 1.032 214 S HN 0.569 nan 8.310 nan 0.000 0.572 215 L N 0.188 121.454 121.223 0.071 0.000 2.109 215 L HA 0.113 4.453 4.340 0.000 0.000 0.207 215 L C 2.015 178.932 176.870 0.078 0.000 1.086 215 L CA 1.065 55.944 54.840 0.065 0.000 0.760 215 L CB -0.774 41.316 42.059 0.053 0.000 0.910 215 L HN 0.900 nan 8.230 nan 0.000 0.437 216 G N -1.331 107.526 108.800 0.095 0.000 3.741 216 G HA2 0.358 4.318 3.960 0.000 0.000 0.263 216 G HA3 0.358 4.318 3.960 0.000 0.000 0.263 216 G C 0.413 175.415 174.900 0.169 0.000 1.175 216 G CA -0.025 45.142 45.100 0.111 0.000 1.642 216 G HN 0.156 nan 8.290 nan 0.000 0.644 217 V N -1.122 118.885 119.914 0.154 0.000 3.034 217 V HA -0.024 4.096 4.120 0.000 0.000 0.243 217 V C 2.347 178.525 176.094 0.141 0.000 1.717 217 V CA 1.072 63.481 62.300 0.182 0.000 1.035 217 V CB 0.163 32.084 31.823 0.164 0.000 0.973 217 V HN 0.407 nan 8.190 nan 0.000 0.404 218 T N 1.164 115.784 114.554 0.110 0.000 2.821 218 T HA -0.204 4.146 4.350 0.000 0.000 0.267 218 T C 1.756 176.513 174.700 0.095 0.000 1.046 218 T CA 2.333 64.489 62.100 0.093 0.000 1.139 218 T CB -0.090 68.820 68.868 0.071 0.000 0.871 218 T HN 0.613 nan 8.240 nan 0.000 0.454 219 K N 0.303 120.759 120.400 0.092 0.000 2.365 219 K HA 0.151 4.471 4.320 0.000 0.000 0.199 219 K C 2.023 178.687 176.600 0.107 0.000 1.045 219 K CA 1.117 57.455 56.287 0.084 0.000 0.962 219 K CB -0.319 32.223 32.500 0.069 0.000 0.759 219 K HN 0.400 nan 8.250 nan 0.000 0.469 220 L N 0.290 121.594 121.223 0.134 0.000 2.298 220 L HA 0.042 4.382 4.340 0.000 0.000 0.209 220 L C 1.890 178.885 176.870 0.208 0.000 1.084 220 L CA 0.104 55.042 54.840 0.164 0.000 0.816 220 L CB 0.086 42.256 42.059 0.185 0.000 0.967 220 L HN 0.013 nan 8.230 nan 0.000 0.460 221 V N -0.612 119.419 119.914 0.194 0.000 2.871 221 V HA -0.117 4.003 4.120 0.000 0.000 0.256 221 V C 2.080 178.299 176.094 0.209 0.000 1.082 221 V CA 1.161 63.598 62.300 0.228 0.000 1.105 221 V CB -0.331 31.589 31.823 0.161 0.000 0.713 221 V HN 0.416 nan 8.190 nan 0.000 0.473 222 E N 0.164 120.447 120.200 0.138 0.000 2.122 222 E HA -0.076 4.274 4.350 0.000 0.000 0.190 222 E C 2.316 178.964 176.600 0.079 0.000 0.977 222 E CA 0.241 56.689 56.400 0.080 0.000 0.820 222 E CB -0.094 29.639 29.700 0.055 0.000 0.770 222 E HN 0.351 nan 8.360 nan 0.000 0.462 223 R N 0.665 121.239 120.500 0.124 0.000 2.285 223 R HA -0.115 4.225 4.340 0.000 0.000 0.213 223 R C 1.778 178.187 176.300 0.181 0.000 1.068 223 R CA 0.744 56.917 56.100 0.122 0.000 1.004 223 R CB -0.025 30.352 30.300 0.129 0.000 0.873 223 R HN 0.436 nan 8.270 nan 0.000 0.467 224 W N 0.201 121.525 121.300 0.039 0.000 2.574 224 W HA -0.016 4.644 4.660 0.000 0.000 0.282 224 W C 1.180 177.706 176.519 0.010 0.000 1.197 224 W CA 0.226 57.597 57.345 0.043 0.000 1.376 224 W CB -0.210 29.294 29.460 0.074 0.000 1.091 224 W HN -0.077 nan 8.180 nan 0.000 0.569 225 I N 2.210 122.546 120.570 -0.390 0.000 2.493 225 I HA -0.293 3.877 4.170 0.000 0.000 0.254 225 I C 2.813 178.716 176.117 -0.356 0.000 1.160 225 I CA 1.771 62.757 61.300 -0.522 0.000 1.445 225 I CB -0.460 37.401 38.000 -0.231 0.000 1.086 225 I HN 0.017 nan 8.210 nan 0.000 0.433 226 S N 0.216 115.795 115.700 -0.203 0.000 2.414 226 S HA -0.039 4.431 4.470 0.000 0.000 0.227 226 S C 1.805 176.317 174.600 -0.147 0.000 1.022 226 S CA 0.775 58.894 58.200 -0.135 0.000 0.958 226 S CB -0.333 62.831 63.200 -0.060 0.000 0.797 226 S HN 0.228 nan 8.310 nan 0.000 0.493 227 V N 2.416 122.233 119.914 -0.161 0.000 3.174 227 V HA 0.064 4.184 4.120 0.000 0.000 0.254 227 V C 2.799 178.755 176.094 -0.231 0.000 1.120 227 V CA 1.217 63.444 62.300 -0.121 0.000 1.114 227 V CB -0.176 31.644 31.823 -0.005 0.000 0.756 227 V HN 0.773 nan 8.190 nan 0.000 0.467 228 S N 0.119 115.506 115.700 -0.522 0.000 2.441 228 S HA 0.255 4.726 4.470 0.000 0.000 0.224 228 S C 1.794 176.138 174.600 -0.428 0.000 1.043 228 S CA 0.857 58.633 58.200 -0.707 0.000 0.948 228 S CB 0.367 62.464 63.200 -1.837 0.000 0.810 228 S HN 1.137 nan 8.310 nan 0.000 0.504 229 G N 1.036 109.604 108.800 -0.387 0.000 2.136 229 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 229 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 229 G C 0.731 175.502 174.900 -0.215 0.000 0.989 229 G CA 0.365 45.323 45.100 -0.237 0.000 0.682 229 G HN 1.334 nan 8.290 nan 0.000 0.522 230 V N -2.386 117.354 119.914 -0.290 0.000 3.026 230 V HA 0.227 4.347 4.120 0.000 0.000 0.265 230 V C 2.656 178.670 176.094 -0.133 0.000 1.121 230 V CA 2.226 64.415 62.300 -0.186 0.000 1.142 230 V CB -0.848 30.866 31.823 -0.182 0.000 0.730 230 V HN 1.367 nan 8.190 nan 0.000 0.503 231 A N 0.134 122.868 122.820 -0.142 0.000 2.206 231 A HA -0.024 4.296 4.320 0.000 0.000 0.211 231 A C 1.466 179.003 177.584 -0.079 0.000 1.158 231 A CA 0.923 52.901 52.037 -0.100 0.000 0.761 231 A CB -0.499 18.443 19.000 -0.096 0.000 0.801 231 A HN 0.514 nan 8.150 nan 0.000 0.473 232 D N 0.675 121.026 120.400 -0.082 0.000 2.332 232 D HA 0.103 4.743 4.640 0.000 0.000 0.244 232 D C -0.391 175.875 176.300 -0.056 0.000 1.136 232 D CA 0.736 54.698 54.000 -0.064 0.000 0.884 232 D CB 0.138 40.900 40.800 -0.062 0.000 0.906 232 D HN 0.379 nan 8.370 nan 0.000 0.520 233 D N -1.182 119.181 120.400 -0.061 0.000 2.104 233 D HA -0.004 4.636 4.640 0.000 0.000 0.144 233 D C -2.337 173.922 176.300 -0.068 0.000 1.137 233 D CA -0.849 53.115 54.000 -0.060 0.000 1.014 233 D CB 1.221 41.983 40.800 -0.062 0.000 2.540 233 D HN -0.236 nan 8.370 nan 0.000 0.548 234 P HA -0.091 nan 4.420 nan 0.000 0.220 234 P C 1.144 178.396 177.300 -0.080 0.000 1.144 234 P CA 0.987 64.053 63.100 -0.057 0.000 0.800 234 P CB 0.269 31.945 31.700 -0.040 0.000 0.772 235 N N -1.378 117.262 118.700 -0.100 0.000 2.216 235 N HA -0.053 4.687 4.740 0.000 0.000 0.183 235 N C 0.334 175.693 175.510 -0.252 0.000 1.017 235 N CA 0.077 53.034 53.050 -0.156 0.000 0.861 235 N CB -0.224 38.180 38.487 -0.139 0.000 0.986 235 N HN 0.080 nan 8.380 nan 0.000 0.428 236 N N 1.177 119.766 118.700 -0.185 0.000 2.357 236 N HA -0.100 4.640 4.740 0.000 0.000 0.257 236 N C -0.799 174.631 175.510 -0.133 0.000 1.250 236 N CA 0.570 53.517 53.050 -0.172 0.000 0.862 236 N CB 0.098 38.540 38.487 -0.075 0.000 1.066 236 N HN 0.093 nan 8.380 nan 0.000 0.468 237 Y N 1.748 122.068 120.300 0.034 0.000 2.578 237 Y HA -0.058 4.492 4.550 0.000 0.000 0.339 237 Y C 1.866 177.797 175.900 0.052 0.000 1.231 237 Y CA -0.046 58.085 58.100 0.052 0.000 1.461 237 Y CB 0.414 38.929 38.460 0.091 0.000 1.323 237 Y HN 0.448 nan 8.280 nan 0.000 0.590 238 L N 1.270 122.601 121.223 0.180 0.000 1.989 238 L HA -0.184 4.157 4.340 0.000 0.000 0.211 238 L C -0.013 176.907 176.870 0.083 0.000 1.071 238 L CA 1.576 56.409 54.840 -0.012 0.000 0.749 238 L CB -0.109 41.794 42.059 -0.261 0.000 0.890 238 L HN 0.441 nan 8.230 nan 0.000 0.431 239 F N -0.892 119.274 119.950 0.360 0.000 2.420 239 F HA 0.319 4.846 4.527 0.000 0.000 0.342 239 F C 0.744 176.705 175.800 0.268 0.000 1.113 239 F CA -1.063 57.106 58.000 0.282 0.000 1.059 239 F CB 0.809 39.807 39.000 -0.004 0.000 1.128 239 F HN 0.134 nan 8.300 nan 0.000 0.475 240 C N 1.265 120.882 119.300 0.529 0.000 3.327 240 C HA 0.701 5.161 4.460 0.000 0.000 0.366 240 C C 0.014 175.155 174.990 0.251 0.000 2.438 240 C CA -1.299 57.925 59.018 0.344 0.000 1.438 240 C CB 1.570 29.504 27.740 0.323 0.000 2.876 240 C HN 0.753 nan 8.230 nan 0.000 0.483 241 R N -0.155 120.459 120.500 0.190 0.000 2.543 241 R HA 0.710 5.050 4.340 0.000 0.000 0.268 241 R C -1.551 174.846 176.300 0.162 0.000 1.067 241 R CA -0.166 56.010 56.100 0.127 0.000 1.142 241 R CB 1.401 31.753 30.300 0.086 0.000 1.110 241 R HN 0.675 nan 8.270 nan 0.000 0.549 242 V N 3.638 123.619 119.914 0.113 0.000 2.568 242 V HA 0.242 4.362 4.120 0.000 0.000 0.276 242 V C -0.109 176.028 176.094 0.072 0.000 1.002 242 V CA -0.653 61.720 62.300 0.121 0.000 0.879 242 V CB 1.369 33.281 31.823 0.148 0.000 1.040 242 V HN 0.758 nan 8.190 nan 0.000 0.457 243 R N 2.002 122.539 120.500 0.062 0.000 2.919 243 R HA 0.142 4.483 4.340 0.000 0.000 0.284 243 R C 1.610 177.933 176.300 0.039 0.000 1.104 243 R CA 0.105 56.231 56.100 0.043 0.000 1.207 243 R CB 0.525 30.848 30.300 0.038 0.000 1.162 243 R HN 0.740 nan 8.270 nan 0.000 0.561 244 K N 0.389 120.807 120.400 0.029 0.000 2.209 244 K HA -0.203 4.117 4.320 0.000 0.000 0.204 244 K C 1.111 177.728 176.600 0.029 0.000 1.048 244 K CA 2.172 58.474 56.287 0.026 0.000 0.940 244 K CB -0.467 32.045 32.500 0.020 0.000 0.729 244 K HN 0.659 nan 8.250 nan 0.000 0.451 245 N N 0.328 119.045 118.700 0.029 0.000 2.453 245 N HA -0.070 4.670 4.740 0.000 0.000 0.183 245 N C 1.137 176.668 175.510 0.035 0.000 1.041 245 N CA 0.435 53.502 53.050 0.028 0.000 0.900 245 N CB -0.038 38.464 38.487 0.025 0.000 0.961 245 N HN 0.352 nan 8.380 nan 0.000 0.443 246 G N -0.288 108.540 108.800 0.045 0.000 2.144 246 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 246 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 246 G C -0.269 174.670 174.900 0.067 0.000 0.988 246 G CA 0.030 45.165 45.100 0.059 0.000 0.659 246 G HN 0.219 nan 8.290 nan 0.000 0.522 247 V N 1.290 121.239 119.914 0.058 0.000 2.394 247 V HA 0.762 4.882 4.120 0.000 0.000 0.282 247 V C 0.965 177.104 176.094 0.074 0.000 1.031 247 V CA -0.212 62.120 62.300 0.052 0.000 0.881 247 V CB 1.306 33.149 31.823 0.033 0.000 0.982 247 V HN 1.006 nan 8.190 nan 0.000 0.451 248 A N 4.013 126.880 122.820 0.078 0.000 2.346 248 A HA 0.742 5.062 4.320 0.000 0.000 0.252 248 A C 0.533 178.163 177.584 0.076 0.000 1.089 248 A CA 0.192 52.299 52.037 0.117 0.000 0.797 248 A CB 0.589 19.635 19.000 0.078 0.000 1.047 248 A HN 1.459 nan 8.150 nan 0.000 0.494 249 A N 2.130 125.015 122.820 0.107 0.000 3.204 249 A HA 0.615 4.935 4.320 0.000 0.000 0.327 249 A C -2.668 174.970 177.584 0.090 0.000 0.998 249 A CA -1.389 50.696 52.037 0.079 0.000 0.891 249 A CB -0.317 18.730 19.000 0.078 0.000 1.061 249 A HN 0.550 nan 8.150 nan 0.000 0.478 250 P HA 0.129 nan 4.420 nan 0.000 0.261 250 P C -0.029 177.308 177.300 0.062 0.000 1.173 250 P CA 0.882 64.015 63.100 0.055 0.000 0.760 250 P CB 0.779 32.469 31.700 -0.016 0.000 0.783 251 S N 1.959 117.719 115.700 0.100 0.000 2.572 251 S HA 0.614 5.084 4.470 0.000 0.000 0.274 251 S C 0.093 174.717 174.600 0.040 0.000 1.150 251 S CA -0.254 57.998 58.200 0.088 0.000 0.944 251 S CB 1.017 64.300 63.200 0.139 0.000 1.071 251 S HN 0.318 nan 8.310 nan 0.000 0.479 252 A N 3.039 125.807 122.820 -0.086 0.000 2.387 252 A HA 0.319 4.639 4.320 0.000 0.000 0.234 252 A C 1.549 178.995 177.584 -0.230 0.000 1.253 252 A CA 0.813 52.659 52.037 -0.317 0.000 0.894 252 A CB -0.314 18.548 19.000 -0.231 0.000 0.963 252 A HN 0.883 nan 8.150 nan 0.000 0.508 253 T N -2.652 111.904 114.554 0.003 0.000 2.999 253 T HA 0.222 4.572 4.350 0.000 0.000 0.247 253 T C 0.682 175.523 174.700 0.235 0.000 1.012 253 T CA 1.000 63.153 62.100 0.087 0.000 1.048 253 T CB -0.051 68.850 68.868 0.055 0.000 1.020 253 T HN 0.237 nan 8.240 nan 0.000 0.478 254 S N 1.422 117.299 115.700 0.294 0.000 2.500 254 S HA 0.578 5.048 4.470 0.000 0.000 0.301 254 S C -0.857 173.901 174.600 0.264 0.000 1.092 254 S CA -0.840 57.508 58.200 0.247 0.000 1.030 254 S CB 1.467 64.743 63.200 0.126 0.000 1.031 254 S HN 0.659 nan 8.310 nan 0.000 0.483 255 Q N 3.320 123.087 119.800 -0.054 0.000 2.241 255 Q HA 0.570 4.910 4.340 0.000 0.000 0.262 255 Q C -0.646 175.265 176.000 -0.148 0.000 1.014 255 Q CA -1.018 54.559 55.803 -0.377 0.000 0.885 255 Q CB 1.140 29.348 28.738 -0.884 0.000 1.311 255 Q HN 0.597 nan 8.270 nan 0.000 0.461 256 L N 2.578 123.729 121.223 -0.119 0.000 2.462 256 L HA 0.060 4.400 4.340 0.000 0.000 0.272 256 L C 0.304 177.111 176.870 -0.105 0.000 1.166 256 L CA -0.148 54.644 54.840 -0.081 0.000 0.880 256 L CB 0.864 42.871 42.059 -0.087 0.000 1.142 256 L HN 0.885 nan 8.230 nan 0.000 0.473 257 S N 0.945 116.598 115.700 -0.079 0.000 2.560 257 S HA -0.021 4.449 4.470 0.000 0.000 0.284 257 S C 1.385 175.936 174.600 -0.081 0.000 1.327 257 S CA -0.178 57.983 58.200 -0.066 0.000 1.055 257 S CB 1.154 64.328 63.200 -0.043 0.000 0.868 257 S HN 0.801 nan 8.310 nan 0.000 0.506 258 T N 1.094 115.613 114.554 -0.059 0.000 2.759 258 T HA -0.246 4.104 4.350 0.000 0.000 0.269 258 T C 1.735 176.403 174.700 -0.053 0.000 1.042 258 T CA 1.317 63.385 62.100 -0.052 0.000 1.140 258 T CB -0.487 68.364 68.868 -0.028 0.000 0.864 258 T HN 0.707 nan 8.240 nan 0.000 0.455 259 R N 2.067 122.542 120.500 -0.042 0.000 2.096 259 R HA 0.006 4.346 4.340 0.000 0.000 0.240 259 R C 2.657 178.922 176.300 -0.059 0.000 1.139 259 R CA 1.737 57.814 56.100 -0.037 0.000 0.952 259 R CB -1.114 29.171 30.300 -0.026 0.000 0.854 259 R HN 0.482 nan 8.270 nan 0.000 0.436 260 A N 0.555 123.321 122.820 -0.089 0.000 1.883 260 A HA -0.155 4.165 4.320 0.000 0.000 0.217 260 A C 2.256 179.711 177.584 -0.215 0.000 1.186 260 A CA 1.772 53.730 52.037 -0.131 0.000 0.624 260 A CB -0.757 18.160 19.000 -0.138 0.000 0.822 260 A HN 0.381 nan 8.150 nan 0.000 0.444 261 L N -0.724 120.329 121.223 -0.284 0.000 2.079 261 L HA -0.229 4.111 4.340 0.000 0.000 0.210 261 L C 2.580 179.349 176.870 -0.168 0.000 1.081 261 L CA 1.720 56.260 54.840 -0.499 0.000 0.752 261 L CB -0.647 41.154 42.059 -0.430 0.000 0.896 261 L HN 0.480 nan 8.230 nan 0.000 0.433 262 E N 0.060 120.263 120.200 0.006 0.000 2.077 262 E HA -0.168 4.182 4.350 0.000 0.000 0.193 262 E C 2.282 178.970 176.600 0.147 0.000 0.989 262 E CA 1.028 57.516 56.400 0.147 0.000 0.800 262 E CB -0.349 29.381 29.700 0.050 0.000 0.746 262 E HN 0.566 nan 8.360 nan 0.000 0.452 263 G N 1.344 110.159 108.800 0.025 0.000 2.450 263 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 263 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 263 G C 1.572 176.488 174.900 0.027 0.000 1.130 263 G CA 0.478 45.591 45.100 0.021 0.000 0.760 263 G HN 0.140 nan 8.290 nan 0.000 0.557 264 I N -0.556 119.970 120.570 -0.072 0.000 2.454 264 I HA -0.109 4.061 4.170 0.000 0.000 0.254 264 I C 2.314 178.440 176.117 0.016 0.000 1.156 264 I CA 0.669 61.891 61.300 -0.131 0.000 1.433 264 I CB -0.159 37.577 38.000 -0.440 0.000 1.082 264 I HN 0.080 nan 8.210 nan 0.000 0.432 265 F N 1.244 121.269 119.950 0.125 0.000 2.149 265 F HA -0.129 4.398 4.527 0.000 0.000 0.294 265 F C 2.508 178.517 175.800 0.348 0.000 1.095 265 F CA 1.395 59.556 58.000 0.269 0.000 1.276 265 F CB -0.374 38.771 39.000 0.241 0.000 1.023 265 F HN 0.022 nan 8.300 nan 0.000 0.480 266 E N 0.089 120.519 120.200 0.384 0.000 2.051 266 E HA -0.210 4.140 4.350 0.000 0.000 0.192 266 E C 2.371 179.097 176.600 0.210 0.000 0.991 266 E CA 1.144 57.677 56.400 0.222 0.000 0.799 266 E CB -0.484 29.281 29.700 0.108 0.000 0.748 266 E HN 0.369 nan 8.360 nan 0.000 0.449 267 A N 1.238 124.159 122.820 0.170 0.000 1.877 267 A HA -0.191 4.129 4.320 0.000 0.000 0.216 267 A C 2.439 180.127 177.584 0.174 0.000 1.186 267 A CA 2.007 54.121 52.037 0.128 0.000 0.620 267 A CB -1.036 18.007 19.000 0.071 0.000 0.822 267 A HN 0.184 nan 8.150 nan 0.000 0.443 268 T N -1.101 113.605 114.554 0.252 0.000 2.684 268 T HA -0.196 4.154 4.350 0.000 0.000 0.267 268 T C 1.916 176.858 174.700 0.404 0.000 1.036 268 T CA 1.539 63.846 62.100 0.345 0.000 1.148 268 T CB -0.500 68.639 68.868 0.452 0.000 0.863 268 T HN 0.667 nan 8.240 nan 0.000 0.436 269 H N 1.060 120.293 119.070 0.272 0.000 2.421 269 H HA 0.055 4.611 4.556 0.000 0.000 0.298 269 H C 2.528 177.839 175.328 -0.029 0.000 1.087 269 H CA 1.315 57.236 56.048 -0.211 0.000 1.330 269 H CB -0.033 29.352 29.762 -0.628 0.000 1.388 269 H HN 0.250 nan 8.280 nan 0.000 0.526 270 R N 0.236 120.820 120.500 0.140 0.000 2.073 270 R HA -0.088 4.252 4.340 0.000 0.000 0.229 270 R C 2.657 178.964 176.300 0.011 0.000 1.120 270 R CA 1.031 57.181 56.100 0.083 0.000 0.967 270 R CB -0.221 30.133 30.300 0.090 0.000 0.862 270 R HN 0.320 nan 8.270 nan 0.000 0.436 271 L N 0.512 121.753 121.223 0.031 0.000 2.349 271 L HA -0.113 4.227 4.340 0.000 0.000 0.220 271 L C 1.293 178.122 176.870 -0.069 0.000 1.130 271 L CA 1.561 56.403 54.840 0.002 0.000 0.791 271 L CB 0.080 42.163 42.059 0.040 0.000 0.918 271 L HN 0.221 nan 8.230 nan 0.000 0.444 272 I N -2.519 117.962 120.570 -0.149 0.000 3.345 272 I HA -0.015 4.155 4.170 0.000 0.000 0.258 272 I C 0.406 176.206 176.117 -0.528 0.000 1.134 272 I CA 0.019 61.096 61.300 -0.372 0.000 1.457 272 I CB 0.008 37.698 38.000 -0.517 0.000 1.425 272 I HN -0.067 nan 8.210 nan 0.000 0.461 273 Y N 2.449 122.550 120.300 -0.330 0.000 2.882 273 Y HA 0.506 5.056 4.550 0.000 0.000 0.361 273 Y C 1.218 177.026 175.900 -0.153 0.000 1.058 273 Y CA 0.103 58.030 58.100 -0.289 0.000 1.575 273 Y CB -0.324 37.840 38.460 -0.493 0.000 1.383 273 Y HN 0.340 nan 8.280 nan 0.000 0.515 274 G N 1.067 109.855 108.800 -0.019 0.000 2.509 274 G HA2 -0.056 3.904 3.960 0.000 0.000 0.259 274 G HA3 -0.056 3.904 3.960 0.000 0.000 0.259 274 G C -0.368 174.556 174.900 0.039 0.000 1.169 274 G CA -0.295 44.814 45.100 0.014 0.000 0.953 274 G HN 0.938 nan 8.290 nan 0.000 0.563 275 A N -0.604 122.246 122.820 0.051 0.000 2.569 275 A HA 0.779 5.099 4.320 0.000 0.000 0.282 275 A C 0.318 177.933 177.584 0.052 0.000 1.165 275 A CA 1.237 53.308 52.037 0.056 0.000 0.747 275 A CB 0.822 19.843 19.000 0.034 0.000 1.215 275 A HN 1.792 nan 8.150 nan 0.000 0.431 276 K N 0.576 121.014 120.400 0.063 0.000 2.458 276 K HA -0.231 4.089 4.320 0.000 0.000 0.146 276 K C -0.281 176.333 176.600 0.024 0.000 1.423 276 K CA 2.234 58.538 56.287 0.028 0.000 0.757 276 K CB -0.168 32.334 32.500 0.004 0.000 0.547 276 K HN 0.819 nan 8.250 nan 0.000 1.002 277 D N -1.973 118.432 120.400 0.009 0.000 2.599 277 D HA 0.145 4.785 4.640 0.000 0.000 0.252 277 D C -0.233 176.069 176.300 0.004 0.000 1.232 277 D CA -0.159 53.846 54.000 0.009 0.000 0.819 277 D CB 1.196 42.000 40.800 0.007 0.000 1.401 277 D HN 0.431 nan 8.370 nan 0.000 0.429 278 D N 0.145 120.548 120.400 0.006 0.000 2.095 278 D HA -0.126 4.514 4.640 0.000 0.000 0.192 278 D C 0.844 177.145 176.300 0.002 0.000 0.990 278 D CA 1.071 55.073 54.000 0.004 0.000 0.836 278 D CB -0.814 39.989 40.800 0.005 0.000 0.979 278 D HN 0.387 nan 8.370 nan 0.000 0.447 279 S N 0.511 116.212 115.700 0.002 0.000 2.596 279 S HA 0.203 4.673 4.470 0.000 0.000 0.298 279 S C 0.866 175.465 174.600 -0.002 0.000 1.255 279 S CA -0.241 57.960 58.200 0.001 0.000 1.083 279 S CB 0.738 63.940 63.200 0.003 0.000 0.837 279 S HN 0.298 nan 8.310 nan 0.000 0.499 280 G N 2.389 111.187 108.800 -0.003 0.000 3.213 280 G HA2 0.129 4.089 3.960 0.000 0.000 0.263 280 G HA3 0.129 4.089 3.960 0.000 0.000 0.263 280 G C 0.565 175.462 174.900 -0.005 0.000 0.829 280 G CA -0.509 44.586 45.100 -0.009 0.000 1.983 280 G HN 0.877 nan 8.290 nan 0.000 0.616 281 Q N 1.110 120.910 119.800 0.001 0.000 2.425 281 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 281 Q C 0.901 176.921 176.000 0.033 0.000 0.933 281 Q CA -0.207 55.605 55.803 0.015 0.000 0.939 281 Q CB 0.009 28.756 28.738 0.016 0.000 1.044 281 Q HN 0.558 nan 8.270 nan 0.000 0.513 282 R N -0.256 120.249 120.500 0.009 0.000 3.125 282 R HA -0.215 4.125 4.340 0.000 0.000 0.258 282 R C -1.746 174.608 176.300 0.089 0.000 0.968 282 R CA 0.656 56.749 56.100 -0.011 0.000 0.656 282 R CB -1.751 28.557 30.300 0.015 0.000 1.251 282 R HN 0.459 nan 8.270 nan 0.000 0.428 283 Y N -1.064 119.213 120.300 -0.038 0.000 3.394 283 Y HA -0.038 4.512 4.550 0.000 0.000 0.193 283 Y C 0.512 176.357 175.900 -0.090 0.000 0.595 283 Y CA 0.210 58.282 58.100 -0.045 0.000 1.099 283 Y CB -0.479 37.973 38.460 -0.013 0.000 1.105 283 Y HN 0.311 nan 8.280 nan 0.000 0.534 284 L N 0.125 121.334 121.223 -0.023 0.000 2.168 284 L HA 0.568 4.908 4.340 0.000 0.000 0.203 284 L C 1.329 177.970 176.870 -0.381 0.000 1.078 284 L CA 1.222 55.989 54.840 -0.123 0.000 0.780 284 L CB 0.068 42.070 42.059 -0.096 0.000 0.939 284 L HN 0.323 nan 8.230 nan 0.000 0.451 285 A N -1.252 121.287 122.820 -0.468 0.000 2.420 285 A HA 0.361 4.681 4.320 0.000 0.000 0.291 285 A C -1.127 176.193 177.584 -0.440 0.000 1.228 285 A CA -0.693 50.758 52.037 -0.976 0.000 0.933 285 A CB -0.110 18.557 19.000 -0.555 0.000 1.428 285 A HN 0.225 nan 8.150 nan 0.000 0.493 286 W N 0.103 121.330 121.300 -0.122 0.000 2.215 286 W HA 0.544 5.204 4.660 0.000 0.000 0.342 286 W C 0.257 176.739 176.519 -0.060 0.000 1.237 286 W CA -0.312 57.051 57.345 0.030 0.000 1.283 286 W CB 0.782 30.453 29.460 0.352 0.000 1.131 286 W HN 0.802 nan 8.180 nan 0.000 0.606 287 S N -0.486 115.188 115.700 -0.044 0.000 2.851 287 S HA 0.564 5.034 4.470 0.000 0.000 0.317 287 S C 0.949 175.220 174.600 -0.548 0.000 1.144 287 S CA -0.289 57.836 58.200 -0.125 0.000 0.862 287 S CB 1.041 64.298 63.200 0.095 0.000 1.259 287 S HN 0.550 nan 8.310 nan 0.000 0.564 288 G N 0.817 109.509 108.800 -0.181 0.000 2.475 288 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 288 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 288 G C 0.924 175.745 174.900 -0.132 0.000 1.125 288 G CA 1.433 46.469 45.100 -0.106 0.000 0.755 288 G HN 0.933 nan 8.290 nan 0.000 0.565 289 H N -1.466 117.432 119.070 -0.286 0.000 2.486 289 H HA 0.466 5.023 4.556 0.000 0.000 0.284 289 H C 1.568 176.726 175.328 -0.283 0.000 1.103 289 H CA -0.151 55.766 56.048 -0.217 0.000 1.089 289 H CB -0.358 29.349 29.762 -0.093 0.000 1.603 289 H HN 0.084 nan 8.280 nan 0.000 0.557 290 S N 0.169 115.600 115.700 -0.449 0.000 2.474 290 S HA 0.086 4.556 4.470 0.000 0.000 0.235 290 S C 2.059 176.559 174.600 -0.167 0.000 0.997 290 S CA 0.806 58.774 58.200 -0.386 0.000 0.949 290 S CB -0.022 62.930 63.200 -0.412 0.000 0.766 290 S HN 0.718 nan 8.310 nan 0.000 0.517 291 A N 1.198 123.951 122.820 -0.112 0.000 2.030 291 A HA 0.132 4.452 4.320 0.000 0.000 0.215 291 A C 2.071 179.690 177.584 0.058 0.000 1.164 291 A CA 0.310 52.425 52.037 0.131 0.000 0.697 291 A CB -0.123 18.958 19.000 0.136 0.000 0.827 291 A HN 0.356 nan 8.150 nan 0.000 0.457 292 R N -0.396 120.098 120.500 -0.011 0.000 2.055 292 R HA -0.056 4.284 4.340 0.000 0.000 0.228 292 R C 2.024 178.401 176.300 0.127 0.000 1.143 292 R CA 1.496 57.643 56.100 0.078 0.000 0.945 292 R CB -0.673 29.688 30.300 0.100 0.000 0.841 292 R HN 0.332 nan 8.270 nan 0.000 0.429 293 V N 0.721 120.528 119.914 -0.179 0.000 2.332 293 V HA -0.221 3.899 4.120 0.000 0.000 0.248 293 V C 2.415 178.449 176.094 -0.099 0.000 1.055 293 V CA 2.189 64.238 62.300 -0.419 0.000 1.038 293 V CB -1.141 30.213 31.823 -0.780 0.000 0.651 293 V HN 0.582 nan 8.190 nan 0.000 0.450 294 G N -0.416 108.373 108.800 -0.018 0.000 2.453 294 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 294 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 294 G C 1.812 176.804 174.900 0.153 0.000 1.201 294 G CA 1.146 46.306 45.100 0.100 0.000 0.784 294 G HN 0.621 nan 8.290 nan 0.000 0.545 295 A N 1.280 124.161 122.820 0.102 0.000 1.892 295 A HA 0.106 4.426 4.320 0.000 0.000 0.218 295 A C 2.849 180.430 177.584 -0.004 0.000 1.188 295 A CA 2.737 54.696 52.037 -0.129 0.000 0.631 295 A CB -1.001 17.775 19.000 -0.373 0.000 0.822 295 A HN 0.933 nan 8.150 nan 0.000 0.447 296 A N -0.223 122.645 122.820 0.081 0.000 1.851 296 A HA -0.229 4.091 4.320 0.000 0.000 0.216 296 A C 2.239 179.844 177.584 0.035 0.000 1.195 296 A CA 1.801 53.883 52.037 0.075 0.000 0.622 296 A CB -0.601 18.435 19.000 0.060 0.000 0.831 296 A HN 0.576 nan 8.150 nan 0.000 0.444 297 R N -0.507 120.020 120.500 0.046 0.000 2.096 297 R HA -0.158 4.182 4.340 0.000 0.000 0.240 297 R C 1.771 178.097 176.300 0.043 0.000 1.139 297 R CA 1.568 57.691 56.100 0.037 0.000 0.952 297 R CB -0.554 29.771 30.300 0.042 0.000 0.854 297 R HN 0.508 nan 8.270 nan 0.000 0.436 298 D N 0.288 120.731 120.400 0.072 0.000 2.178 298 D HA -0.148 4.492 4.640 0.000 0.000 0.201 298 D C 1.892 178.227 176.300 0.057 0.000 0.980 298 D CA 1.269 55.322 54.000 0.089 0.000 0.842 298 D CB -0.026 40.881 40.800 0.178 0.000 0.948 298 D HN 0.260 nan 8.370 nan 0.000 0.472 299 M N 0.134 119.755 119.600 0.035 0.000 2.200 299 M HA -0.067 4.413 4.480 0.000 0.000 0.265 299 M C 2.269 178.578 176.300 0.015 0.000 1.066 299 M CA 0.959 56.272 55.300 0.021 0.000 1.127 299 M CB 0.001 32.610 32.600 0.015 0.000 1.379 299 M HN -0.053 nan 8.290 nan 0.000 0.420 300 A N 0.238 123.063 122.820 0.008 0.000 1.930 300 A HA -0.142 4.178 4.320 0.000 0.000 0.217 300 A C 2.116 179.703 177.584 0.004 0.000 1.175 300 A CA 1.401 53.436 52.037 -0.003 0.000 0.627 300 A CB -0.558 18.433 19.000 -0.016 0.000 0.815 300 A HN 0.377 nan 8.150 nan 0.000 0.443 301 R N -0.565 119.944 120.500 0.014 0.000 2.080 301 R HA -0.122 4.218 4.340 0.000 0.000 0.236 301 R C 2.167 178.477 176.300 0.016 0.000 1.137 301 R CA 1.375 57.485 56.100 0.017 0.000 0.943 301 R CB -0.434 29.882 30.300 0.026 0.000 0.846 301 R HN 0.467 nan 8.270 nan 0.000 0.431 302 A N 0.412 123.246 122.820 0.022 0.000 2.264 302 A HA 0.144 4.464 4.320 0.000 0.000 0.207 302 A C 0.641 178.234 177.584 0.014 0.000 1.196 302 A CA 0.769 52.819 52.037 0.021 0.000 0.778 302 A CB -0.588 18.429 19.000 0.029 0.000 0.779 302 A HN 0.517 nan 8.150 nan 0.000 0.483 303 G N -1.102 107.704 108.800 0.009 0.000 2.684 303 G HA2 0.032 3.992 3.960 0.000 0.000 0.229 303 G HA3 0.032 3.992 3.960 0.000 0.000 0.229 303 G C -0.586 174.317 174.900 0.004 0.000 0.927 303 G CA 0.070 45.172 45.100 0.004 0.000 1.147 303 G HN 1.035 nan 8.290 nan 0.000 0.402 304 V N 2.755 122.669 119.914 0.001 0.000 2.668 304 V HA 0.677 4.798 4.120 0.000 0.000 0.304 304 V C 0.875 176.966 176.094 -0.004 0.000 1.071 304 V CA -0.337 61.965 62.300 0.002 0.000 0.894 304 V CB 1.940 33.768 31.823 0.008 0.000 1.008 304 V HN 1.894 nan 8.190 nan 0.000 0.425 305 S N 5.741 121.440 115.700 -0.003 0.000 2.702 305 S HA -0.008 4.462 4.470 0.000 0.000 0.314 305 S C 1.413 176.006 174.600 -0.011 0.000 1.244 305 S CA -0.271 57.925 58.200 -0.007 0.000 1.058 305 S CB 0.079 63.278 63.200 -0.002 0.000 0.783 305 S HN 0.497 nan 8.310 nan 0.000 0.503 306 I N 5.301 125.856 120.570 -0.025 0.000 2.145 306 I HA -0.111 4.060 4.170 0.000 0.000 0.244 306 I C -0.449 175.655 176.117 -0.022 0.000 1.075 306 I CA 1.084 62.359 61.300 -0.042 0.000 1.332 306 I CB -3.068 34.895 38.000 -0.062 0.000 1.033 306 I HN 0.539 nan 8.210 nan 0.000 0.410 307 P HA -0.151 nan 4.420 nan 0.000 0.215 307 P C 1.623 178.942 177.300 0.031 0.000 1.153 307 P CA 1.327 64.433 63.100 0.011 0.000 0.853 307 P CB -0.080 31.624 31.700 0.007 0.000 0.788 308 E N -0.579 119.635 120.200 0.024 0.000 2.110 308 E HA -0.136 4.214 4.350 0.000 0.000 0.193 308 E C 2.072 178.706 176.600 0.057 0.000 0.988 308 E CA 1.028 57.448 56.400 0.033 0.000 0.804 308 E CB -0.616 29.097 29.700 0.021 0.000 0.745 308 E HN 0.350 nan 8.360 nan 0.000 0.458 309 I N 0.267 120.869 120.570 0.053 0.000 2.546 309 I HA -0.215 3.955 4.170 0.000 0.000 0.255 309 I C 2.505 178.747 176.117 0.207 0.000 1.163 309 I CA 0.423 61.779 61.300 0.092 0.000 1.457 309 I CB -0.085 37.923 38.000 0.014 0.000 1.092 309 I HN 0.079 nan 8.210 nan 0.000 0.434 310 M N 0.190 119.882 119.600 0.154 0.000 2.086 310 M HA -0.263 4.217 4.480 0.000 0.000 0.261 310 M C 2.397 178.862 176.300 0.276 0.000 1.067 310 M CA 1.887 57.338 55.300 0.251 0.000 1.116 310 M CB -0.321 32.357 32.600 0.130 0.000 1.348 310 M HN 0.165 nan 8.290 nan 0.000 0.407 311 Q N -0.150 119.741 119.800 0.151 0.000 1.967 311 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 311 Q C 2.018 178.066 176.000 0.079 0.000 0.985 311 Q CA 2.164 58.023 55.803 0.093 0.000 0.839 311 Q CB -0.459 28.314 28.738 0.057 0.000 0.906 311 Q HN 0.599 nan 8.270 nan 0.000 0.423 312 A N 0.173 123.047 122.820 0.090 0.000 1.954 312 A HA -0.210 4.110 4.320 0.000 0.000 0.222 312 A C 1.751 179.335 177.584 -0.001 0.000 1.199 312 A CA 2.085 54.154 52.037 0.053 0.000 0.657 312 A CB -1.060 17.986 19.000 0.077 0.000 0.823 312 A HN 0.561 nan 8.150 nan 0.000 0.463 313 G N -2.350 106.472 108.800 0.036 0.000 4.486 313 G HA2 0.453 4.413 3.960 0.000 0.000 0.306 313 G HA3 0.453 4.413 3.960 0.000 0.000 0.306 313 G C 0.951 175.520 174.900 -0.551 0.000 1.331 313 G CA 0.420 45.269 45.100 -0.418 0.000 1.113 313 G HN 1.455 nan 8.290 nan 0.000 0.594 314 G N -0.019 108.651 108.800 -0.217 0.000 2.420 314 G HA2 -0.307 3.653 3.960 0.000 0.000 0.305 314 G HA3 -0.307 3.653 3.960 0.000 0.000 0.305 314 G C 0.571 175.396 174.900 -0.125 0.000 0.971 314 G CA 0.140 45.145 45.100 -0.158 0.000 0.843 314 G HN 0.412 nan 8.290 nan 0.000 0.512 315 W N -0.915 120.392 121.300 0.010 0.000 2.215 315 W HA 0.501 5.161 4.660 0.000 0.000 0.342 315 W C 1.191 177.707 176.519 -0.005 0.000 1.237 315 W CA 0.636 57.984 57.345 0.006 0.000 1.283 315 W CB 1.006 30.468 29.460 0.003 0.000 1.131 315 W HN 0.241 nan 8.180 nan 0.000 0.606 316 T N -1.315 113.396 114.554 0.263 0.000 3.252 316 T HA 0.025 4.375 4.350 0.000 0.000 0.295 316 T C -0.253 174.501 174.700 0.090 0.000 0.897 316 T CA -0.348 61.830 62.100 0.131 0.000 0.905 316 T CB -0.093 68.825 68.868 0.084 0.000 1.202 316 T HN 0.176 nan 8.240 nan 0.000 0.592 317 N N 2.378 121.143 118.700 0.107 0.000 2.898 317 N HA 0.380 5.120 4.740 0.000 0.000 0.245 317 N C 1.529 176.994 175.510 -0.075 0.000 1.185 317 N CA -0.241 52.822 53.050 0.022 0.000 0.879 317 N CB 1.290 39.801 38.487 0.040 0.000 1.157 317 N HN 0.156 nan 8.380 nan 0.000 0.503 318 V N 0.150 120.017 119.914 -0.079 0.000 2.311 318 V HA -0.407 3.713 4.120 0.000 0.000 0.256 318 V C 2.071 178.042 176.094 -0.204 0.000 1.077 318 V CA 2.144 64.362 62.300 -0.137 0.000 1.067 318 V CB -0.747 31.021 31.823 -0.091 0.000 0.659 318 V HN 0.664 nan 8.190 nan 0.000 0.451 319 N N 1.750 120.353 118.700 -0.162 0.000 2.018 319 N HA -0.240 4.500 4.740 0.000 0.000 0.196 319 N C 1.917 177.254 175.510 -0.289 0.000 1.043 319 N CA 2.402 55.344 53.050 -0.180 0.000 0.856 319 N CB -0.719 37.696 38.487 -0.120 0.000 1.042 319 N HN 0.472 nan 8.380 nan 0.000 0.423 320 I N 1.467 121.849 120.570 -0.313 0.000 2.151 320 I HA -0.189 3.981 4.170 0.000 0.000 0.243 320 I C 2.532 178.072 176.117 -0.962 0.000 1.080 320 I CA 0.892 61.895 61.300 -0.496 0.000 1.339 320 I CB -1.195 36.635 38.000 -0.283 0.000 1.039 320 I HN -0.008 nan 8.210 nan 0.000 0.409 321 V N 0.033 119.394 119.914 -0.920 0.000 2.594 321 V HA -0.226 3.894 4.120 0.000 0.000 0.253 321 V C 2.388 178.094 176.094 -0.646 0.000 1.069 321 V CA 1.243 62.928 62.300 -1.024 0.000 1.082 321 V CB -0.533 30.797 31.823 -0.822 0.000 0.680 321 V HN 0.402 nan 8.190 nan 0.000 0.469 322 M N -0.211 119.106 119.600 -0.473 0.000 2.618 322 M HA 0.025 4.505 4.480 0.000 0.000 0.240 322 M C 1.384 177.518 176.300 -0.278 0.000 1.123 322 M CA 0.755 55.877 55.300 -0.297 0.000 1.060 322 M CB -0.638 31.834 32.600 -0.213 0.000 1.535 322 M HN 0.385 nan 8.290 nan 0.000 0.507 323 N N -1.001 117.444 118.700 -0.424 0.000 2.392 323 N HA -0.038 4.702 4.740 0.000 0.000 0.177 323 N C 0.903 176.341 175.510 -0.120 0.000 1.066 323 N CA 0.805 53.676 53.050 -0.299 0.000 0.895 323 N CB 0.238 38.512 38.487 -0.355 0.000 0.988 323 N HN 0.221 nan 8.380 nan 0.000 0.457 324 Y N 0.059 120.257 120.300 -0.169 0.000 2.436 324 Y HA 0.280 4.830 4.550 0.000 0.000 0.288 324 Y C 1.647 177.474 175.900 -0.121 0.000 1.112 324 Y CA -0.053 57.957 58.100 -0.150 0.000 1.220 324 Y CB -0.415 37.934 38.460 -0.185 0.000 1.073 324 Y HN 0.053 nan 8.280 nan 0.000 0.552 325 I N -0.820 119.748 120.570 -0.004 0.000 3.976 325 I HA 0.220 4.390 4.170 0.000 0.000 0.337 325 I C 1.819 177.910 176.117 -0.044 0.000 1.359 325 I CA -0.038 61.246 61.300 -0.026 0.000 1.098 325 I CB -0.056 37.911 38.000 -0.054 0.000 1.027 325 I HN -0.049 nan 8.210 nan 0.000 0.394 326 R N 2.482 122.949 120.500 -0.056 0.000 2.070 326 R HA -0.164 4.176 4.340 0.000 0.000 0.233 326 R C 1.578 177.858 176.300 -0.034 0.000 1.137 326 R CA 1.974 58.041 56.100 -0.055 0.000 0.945 326 R CB -1.318 28.944 30.300 -0.063 0.000 0.845 326 R HN 0.546 nan 8.270 nan 0.000 0.430 327 N N 1.887 120.573 118.700 -0.023 0.000 2.485 327 N HA -0.082 4.658 4.740 0.000 0.000 0.199 327 N C 0.880 176.384 175.510 -0.010 0.000 1.236 327 N CA 0.260 53.301 53.050 -0.015 0.000 0.852 327 N CB 0.189 38.670 38.487 -0.011 0.000 1.018 327 N HN 0.293 nan 8.380 nan 0.000 0.457 328 L N 0.919 122.135 121.223 -0.012 0.000 2.627 328 L HA 0.010 4.350 4.340 0.000 0.000 0.233 328 L C -0.002 176.864 176.870 -0.006 0.000 1.144 328 L CA 0.795 55.631 54.840 -0.006 0.000 0.892 328 L CB -1.332 40.721 42.059 -0.010 0.000 1.039 328 L HN 0.135 nan 8.230 nan 0.000 0.442 329 D N -0.310 120.085 120.400 -0.008 0.000 2.686 329 D HA -0.223 4.417 4.640 0.000 0.000 0.235 329 D C 0.805 177.100 176.300 -0.007 0.000 1.160 329 D CA 1.024 55.019 54.000 -0.007 0.000 0.645 329 D CB -0.610 40.188 40.800 -0.003 0.000 1.039 329 D HN 0.339 nan 8.370 nan 0.000 0.423 330 S N -1.017 114.676 115.700 -0.011 0.000 2.227 330 S HA 0.007 4.477 4.470 0.000 0.000 0.267 330 S C 0.424 175.014 174.600 -0.017 0.000 0.987 330 S CA -0.336 57.857 58.200 -0.012 0.000 1.448 330 S CB 0.363 63.557 63.200 -0.009 0.000 1.118 330 S HN 0.155 nan 8.310 nan 0.000 0.555 331 E N 2.589 122.775 120.200 -0.022 0.000 2.405 331 E HA 0.199 4.549 4.350 0.000 0.000 0.214 331 E C 1.056 177.639 176.600 -0.028 0.000 1.101 331 E CA 0.233 56.615 56.400 -0.030 0.000 1.254 331 E CB 0.165 29.842 29.700 -0.039 0.000 1.240 331 E HN 0.661 nan 8.360 nan 0.000 0.439 332 T N -1.957 112.584 114.554 -0.022 0.000 2.812 332 T HA 0.189 4.539 4.350 0.000 0.000 0.264 332 T C 1.196 175.884 174.700 -0.021 0.000 1.042 332 T CA 0.600 62.688 62.100 -0.020 0.000 1.140 332 T CB 0.133 68.992 68.868 -0.015 0.000 0.870 332 T HN 0.317 nan 8.240 nan 0.000 0.445 333 G N -0.199 108.588 108.800 -0.021 0.000 2.355 333 G HA2 0.404 4.364 3.960 0.000 0.000 0.619 333 G HA3 0.404 4.364 3.960 0.000 0.000 0.619 333 G C 0.483 175.373 174.900 -0.017 0.000 1.337 333 G CA -0.223 44.864 45.100 -0.021 0.000 0.993 333 G HN 0.531 nan 8.290 nan 0.000 0.599 334 A N -0.583 122.227 122.820 -0.017 0.000 1.855 334 A HA 0.201 4.521 4.320 0.000 0.000 0.215 334 A C 2.626 180.203 177.584 -0.013 0.000 1.191 334 A CA 2.880 54.908 52.037 -0.014 0.000 0.613 334 A CB -0.491 18.500 19.000 -0.015 0.000 0.829 334 A HN 0.915 nan 8.150 nan 0.000 0.442 335 M N -0.101 119.491 119.600 -0.013 0.000 2.103 335 M HA -0.164 4.316 4.480 0.000 0.000 0.255 335 M C 2.171 178.465 176.300 -0.010 0.000 1.074 335 M CA 1.500 56.793 55.300 -0.012 0.000 1.090 335 M CB -1.510 31.083 32.600 -0.012 0.000 1.325 335 M HN 0.212 nan 8.290 nan 0.000 0.403 336 V N -0.182 119.725 119.914 -0.011 0.000 2.343 336 V HA -0.284 3.836 4.120 0.000 0.000 0.247 336 V C 2.437 178.525 176.094 -0.009 0.000 1.051 336 V CA 1.768 64.062 62.300 -0.010 0.000 1.036 336 V CB -0.575 31.242 31.823 -0.011 0.000 0.654 336 V HN 0.459 nan 8.190 nan 0.000 0.451 337 R N -0.742 119.753 120.500 -0.009 0.000 2.081 337 R HA -0.133 4.207 4.340 0.000 0.000 0.235 337 R C 2.202 178.498 176.300 -0.007 0.000 1.131 337 R CA 1.170 57.265 56.100 -0.008 0.000 0.960 337 R CB -0.544 29.750 30.300 -0.009 0.000 0.856 337 R HN 0.298 nan 8.270 nan 0.000 0.436 338 L N 0.933 122.152 121.223 -0.008 0.000 1.994 338 L HA -0.150 4.191 4.340 0.000 0.000 0.208 338 L C 2.248 179.114 176.870 -0.006 0.000 1.071 338 L CA 1.629 56.464 54.840 -0.007 0.000 0.745 338 L CB -0.637 41.417 42.059 -0.008 0.000 0.892 338 L HN 0.134 nan 8.230 nan 0.000 0.431 339 L N -0.820 120.399 121.223 -0.007 0.000 2.083 339 L HA -0.182 4.158 4.340 0.000 0.000 0.209 339 L C 1.321 178.188 176.870 -0.005 0.000 1.083 339 L CA 1.005 55.841 54.840 -0.006 0.000 0.752 339 L CB -0.392 41.663 42.059 -0.006 0.000 0.899 339 L HN 0.291 nan 8.230 nan 0.000 0.433 340 E N 0.739 120.935 120.200 -0.005 0.000 2.545 340 E HA 0.029 4.379 4.350 0.000 0.000 0.271 340 E C -0.572 176.026 176.600 -0.004 0.000 1.508 340 E CA -0.201 56.196 56.400 -0.005 0.000 1.774 340 E CB -0.288 29.409 29.700 -0.005 0.000 1.460 340 E HN 0.234 nan 8.360 nan 0.000 0.449 341 D N 0.000 120.397 120.400 -0.004 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 341 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683