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 2vsx_1_A DATA FIRST_RESID 12 DATA SEQUENCE QIQTNYDKVV YKFDDMELDE NLLRGVFGYG FEEPSAIQQR AIMPIIEGHD DATA SEQUENCE VLAQAQSGTG KTGTFSIAAL QRIDTSVKAP QALMLAPTRE LALQIQKVVM DATA SEQUENCE ALAFHMDIKV HACIXXXXXX XXXXGLRDAQ IVVGTPGRVF DNIQRRRFRT DATA SEQUENCE DKIKMFILDE ADEMLSSGFK EQIYQIFTLL PPTTQVVLLS ATMPNDVLEV DATA SEQUENCE TTKFMRNPVR ILVKKDELTL EGIKQFYVNV EEEEYKYECL TDLYDSISVT DATA SEQUENCE QAVIFCNTRR KVEELTTKLR NDKFTVSAIY SDLPQQERDT IMKEFRSGSS DATA SEQUENCE RILISTDLLA RGIDVQQVSL VINYDLPANK ENYIHRIGRX XXXXXKGVAI DATA SEQUENCE NFVTNEDVGA MRELEKFYST QIEELPSDIA TL 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.008 176.000 0.013 0.000 1.003 12 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 12 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 13 I N -1.425 119.153 120.570 0.013 0.000 2.713 13 I HA 0.893 5.061 4.170 -0.003 0.000 0.300 13 I C 0.324 176.449 176.117 0.013 0.000 1.009 13 I CA -0.495 60.812 61.300 0.012 0.000 1.305 13 I CB 1.482 39.489 38.000 0.011 0.000 1.430 13 I HN 0.863 nan 8.210 nan 0.000 0.546 14 Q N 3.190 122.998 119.800 0.013 0.000 2.230 14 Q HA 0.420 4.758 4.340 -0.003 0.000 0.253 14 Q C -0.059 175.952 176.000 0.018 0.000 0.919 14 Q CA -0.683 55.128 55.803 0.014 0.000 0.908 14 Q CB 1.297 30.042 28.738 0.012 0.000 1.245 14 Q HN 0.793 nan 8.270 nan 0.000 0.437 15 T N 1.372 115.938 114.554 0.020 0.000 2.918 15 T HA 0.341 4.689 4.350 -0.003 0.000 0.302 15 T C 0.425 175.147 174.700 0.035 0.000 1.045 15 T CA 0.619 62.737 62.100 0.030 0.000 1.114 15 T CB 0.079 68.964 68.868 0.028 0.000 0.965 15 T HN 0.920 nan 8.240 nan 0.000 0.540 16 N N 2.655 121.390 118.700 0.059 0.000 2.301 16 N HA 0.051 4.789 4.740 -0.003 0.000 0.247 16 N C -1.265 174.316 175.510 0.118 0.000 1.347 16 N CA -0.464 52.623 53.050 0.063 0.000 0.844 16 N CB -0.251 38.267 38.487 0.051 0.000 1.332 16 N HN 0.517 nan 8.380 nan 0.000 0.494 17 Y N 0.941 121.215 120.300 -0.044 0.000 2.333 17 Y HA 0.433 4.981 4.550 -0.003 0.000 0.324 17 Y C -1.525 174.340 175.900 -0.059 0.000 1.033 17 Y CA -1.032 57.030 58.100 -0.064 0.000 1.224 17 Y CB 1.223 39.631 38.460 -0.086 0.000 1.120 17 Y HN -0.080 nan 8.280 nan 0.000 0.457 18 D N 6.593 126.774 120.400 -0.365 0.000 2.622 18 D HA 0.265 4.903 4.640 -0.003 0.000 0.262 18 D C -0.908 175.144 176.300 -0.412 0.000 1.189 18 D CA -0.011 53.818 54.000 -0.285 0.000 0.985 18 D CB 0.434 41.138 40.800 -0.159 0.000 0.994 18 D HN 0.441 nan 8.370 nan 0.000 0.513 19 K N 0.688 120.779 120.400 -0.515 0.000 2.690 19 K HA 0.368 4.687 4.320 -0.003 0.000 0.243 19 K C -1.076 175.405 176.600 -0.199 0.000 0.982 19 K CA -0.614 55.442 56.287 -0.385 0.000 0.955 19 K CB 2.469 34.636 32.500 -0.554 0.000 1.185 19 K HN -0.085 nan 8.250 nan 0.000 0.467 20 V N 3.380 123.174 119.914 -0.200 0.000 2.370 20 V HA 0.312 4.430 4.120 -0.003 0.000 0.283 20 V C -0.175 175.689 176.094 -0.384 0.000 1.023 20 V CA -0.892 61.212 62.300 -0.326 0.000 0.857 20 V CB 1.638 33.172 31.823 -0.481 0.000 0.985 20 V HN 0.389 nan 8.190 nan 0.000 0.443 21 V N 5.930 125.647 119.914 -0.329 0.000 2.347 21 V HA 0.300 4.418 4.120 -0.003 0.000 0.280 21 V C 0.084 175.996 176.094 -0.302 0.000 1.021 21 V CA -0.315 61.858 62.300 -0.212 0.000 0.847 21 V CB 0.942 32.714 31.823 -0.085 0.000 0.990 21 V HN 0.845 nan 8.190 nan 0.000 0.444 22 Y N 2.420 122.669 120.300 -0.085 0.000 2.397 22 Y HA 0.215 4.763 4.550 -0.003 0.000 0.292 22 Y C 1.184 176.985 175.900 -0.166 0.000 1.115 22 Y CA 0.418 58.452 58.100 -0.111 0.000 1.208 22 Y CB 0.314 38.735 38.460 -0.065 0.000 1.046 22 Y HN 0.395 nan 8.280 nan 0.000 0.552 23 K N -0.205 120.211 120.400 0.026 0.000 2.259 23 K HA 0.244 4.562 4.320 -0.003 0.000 0.252 23 K C -0.250 176.327 176.600 -0.037 0.000 0.936 23 K CA -0.719 55.557 56.287 -0.017 0.000 0.810 23 K CB 1.158 33.718 32.500 0.099 0.000 1.143 23 K HN -0.052 nan 8.250 nan 0.000 0.427 24 F N 1.178 121.196 119.950 0.113 0.000 2.250 24 F HA -0.227 4.299 4.527 -0.003 0.000 0.301 24 F C 1.462 177.310 175.800 0.081 0.000 1.077 24 F CA 1.041 59.071 58.000 0.051 0.000 1.348 24 F CB 0.051 39.025 39.000 -0.043 0.000 1.040 24 F HN 0.597 nan 8.300 nan 0.000 0.509 25 D N -0.249 120.338 120.400 0.312 0.000 2.263 25 D HA -0.130 4.508 4.640 -0.003 0.000 0.208 25 D C 1.077 177.467 176.300 0.149 0.000 0.971 25 D CA 1.087 55.226 54.000 0.233 0.000 0.867 25 D CB -0.426 40.502 40.800 0.212 0.000 0.929 25 D HN 0.329 nan 8.370 nan 0.000 0.492 26 D N -0.569 119.905 120.400 0.124 0.000 2.358 26 D HA 0.124 4.762 4.640 -0.003 0.000 0.224 26 D C 1.246 177.592 176.300 0.078 0.000 1.123 26 D CA 0.024 54.077 54.000 0.089 0.000 0.833 26 D CB 0.130 40.977 40.800 0.079 0.000 0.946 26 D HN 0.261 nan 8.370 nan 0.000 0.505 27 M N -0.407 119.250 119.600 0.095 0.000 2.371 27 M HA 0.090 4.568 4.480 -0.003 0.000 0.246 27 M C -0.143 176.203 176.300 0.077 0.000 1.103 27 M CA 0.118 55.470 55.300 0.085 0.000 1.010 27 M CB 0.357 33.024 32.600 0.113 0.000 1.457 27 M HN -0.145 nan 8.290 nan 0.000 0.486 28 E N 0.977 121.223 120.200 0.076 0.000 2.586 28 E HA -0.198 4.150 4.350 -0.003 0.000 0.259 28 E C -0.586 176.048 176.600 0.055 0.000 1.107 28 E CA 0.126 56.564 56.400 0.063 0.000 0.754 28 E CB -2.176 27.557 29.700 0.055 0.000 1.335 28 E HN 0.541 nan 8.360 nan 0.000 0.411 29 L N 0.640 121.897 121.223 0.057 0.000 2.472 29 L HA 0.192 4.530 4.340 -0.003 0.000 0.260 29 L C 0.923 177.811 176.870 0.030 0.000 1.209 29 L CA -0.375 54.487 54.840 0.036 0.000 0.817 29 L CB 0.288 42.357 42.059 0.017 0.000 1.106 29 L HN -0.064 nan 8.230 nan 0.000 0.479 30 D N 0.282 120.693 120.400 0.018 0.000 2.341 30 D HA 0.056 4.694 4.640 -0.003 0.000 0.245 30 D C 0.933 177.241 176.300 0.014 0.000 1.106 30 D CA -0.214 53.798 54.000 0.019 0.000 0.905 30 D CB 1.131 41.941 40.800 0.018 0.000 1.202 30 D HN 0.469 nan 8.370 nan 0.000 0.426 31 E N 1.101 121.313 120.200 0.020 0.000 2.070 31 E HA -0.236 4.112 4.350 -0.003 0.000 0.197 31 E C 1.185 177.781 176.600 -0.006 0.000 1.004 31 E CA 1.072 57.482 56.400 0.017 0.000 0.805 31 E CB 0.039 29.750 29.700 0.018 0.000 0.744 31 E HN 0.347 nan 8.360 nan 0.000 0.451 32 N N 0.777 119.482 118.700 0.008 0.000 2.149 32 N HA -0.169 4.569 4.740 -0.003 0.000 0.188 32 N C 1.792 177.329 175.510 0.045 0.000 1.019 32 N CA 0.746 53.817 53.050 0.034 0.000 0.857 32 N CB -0.317 38.211 38.487 0.069 0.000 0.997 32 N HN 0.118 nan 8.380 nan 0.000 0.426 33 L N 0.165 121.394 121.223 0.011 0.000 2.095 33 L HA 0.093 4.431 4.340 -0.003 0.000 0.204 33 L C 1.879 178.694 176.870 -0.091 0.000 1.080 33 L CA 1.129 55.957 54.840 -0.020 0.000 0.759 33 L CB -0.794 41.248 42.059 -0.028 0.000 0.914 33 L HN 0.042 nan 8.230 nan 0.000 0.439 34 L N -0.209 120.952 121.223 -0.103 0.000 2.131 34 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 34 L C 2.667 179.428 176.870 -0.181 0.000 1.092 34 L CA 1.631 56.344 54.840 -0.211 0.000 0.759 34 L CB -0.622 41.401 42.059 -0.059 0.000 0.903 34 L HN 0.259 nan 8.230 nan 0.000 0.435 35 R N -1.153 119.316 120.500 -0.051 0.000 2.092 35 R HA -0.061 4.277 4.340 -0.003 0.000 0.231 35 R C 2.177 178.494 176.300 0.028 0.000 1.119 35 R CA 1.001 57.070 56.100 -0.052 0.000 0.970 35 R CB -0.725 29.346 30.300 -0.381 0.000 0.864 35 R HN 0.543 nan 8.270 nan 0.000 0.440 36 G N 0.383 109.235 108.800 0.087 0.000 2.404 36 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.215 36 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.215 36 G C 1.390 176.282 174.900 -0.013 0.000 1.174 36 G CA 0.776 45.972 45.100 0.159 0.000 0.780 36 G HN 0.277 nan 8.290 nan 0.000 0.537 37 V N -0.145 119.662 119.914 -0.178 0.000 2.358 37 V HA -0.054 4.064 4.120 -0.003 0.000 0.246 37 V C 2.469 178.452 176.094 -0.185 0.000 1.047 37 V CA 1.889 64.031 62.300 -0.264 0.000 1.035 37 V CB -0.542 30.940 31.823 -0.569 0.000 0.658 37 V HN 0.384 nan 8.190 nan 0.000 0.452 38 F N 1.662 121.566 119.950 -0.077 0.000 2.075 38 F HA 0.033 4.558 4.527 -0.004 0.000 0.297 38 F C 2.400 178.181 175.800 -0.032 0.000 1.113 38 F CA 1.144 59.122 58.000 -0.037 0.000 1.218 38 F CB -0.897 38.088 39.000 -0.025 0.000 0.984 38 F HN 0.343 nan 8.300 nan 0.000 0.472 39 G N -2.334 106.573 108.800 0.179 0.000 3.094 39 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.208 39 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.208 39 G C 0.624 175.544 174.900 0.035 0.000 1.189 39 G CA 0.188 45.347 45.100 0.098 0.000 0.856 39 G HN 0.468 nan 8.290 nan 0.000 0.510 40 Y N -0.994 119.197 120.300 -0.181 0.000 2.423 40 Y HA 0.394 4.942 4.550 -0.003 0.000 0.257 40 Y C 1.738 177.395 175.900 -0.406 0.000 1.087 40 Y CA 0.592 58.489 58.100 -0.338 0.000 1.258 40 Y CB 1.092 39.253 38.460 -0.498 0.000 1.237 40 Y HN 0.204 nan 8.280 nan 0.000 0.517 41 G N -0.359 108.274 108.800 -0.278 0.000 2.699 41 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.198 41 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.198 41 G C -0.254 174.673 174.900 0.045 0.000 1.033 41 G CA -0.288 44.683 45.100 -0.214 0.000 0.728 41 G HN 0.010 nan 8.290 nan 0.000 0.484 42 F N 2.647 122.680 119.950 0.138 0.000 2.578 42 F HA 0.468 4.994 4.527 -0.002 0.000 0.381 42 F C 1.486 177.460 175.800 0.289 0.000 1.069 42 F CA 0.423 58.528 58.000 0.174 0.000 1.231 42 F CB 0.603 39.633 39.000 0.050 0.000 1.086 42 F HN 0.299 nan 8.300 nan 0.000 0.564 43 E N 0.897 121.438 120.200 0.568 0.000 2.391 43 E HA 0.121 4.469 4.350 -0.003 0.000 0.206 43 E C -0.259 176.724 176.600 0.638 0.000 0.851 43 E CA 0.108 56.846 56.400 0.562 0.000 1.059 43 E CB 0.665 30.548 29.700 0.304 0.000 1.065 43 E HN 0.603 nan 8.360 nan 0.000 0.512 44 E N 1.419 121.920 120.200 0.502 0.000 2.292 44 E HA 0.303 4.651 4.350 -0.003 0.000 0.272 44 E C -2.763 173.842 176.600 0.009 0.000 0.881 44 E CA -2.340 54.188 56.400 0.212 0.000 0.754 44 E CB 2.336 32.103 29.700 0.112 0.000 1.201 44 E HN -0.131 nan 8.360 nan 0.000 0.425 45 P HA -0.052 nan 4.420 nan 0.000 0.265 45 P C -0.338 176.839 177.300 -0.205 0.000 1.193 45 P CA 0.081 62.848 63.100 -0.554 0.000 0.765 45 P CB 0.584 31.790 31.700 -0.824 0.000 0.823 46 S N 2.256 117.879 115.700 -0.128 0.000 2.641 46 S HA 0.408 4.876 4.470 -0.003 0.000 0.261 46 S C 1.560 176.105 174.600 -0.092 0.000 1.257 46 S CA -0.061 58.090 58.200 -0.082 0.000 0.983 46 S CB 0.149 63.305 63.200 -0.072 0.000 0.990 46 S HN 0.458 nan 8.310 nan 0.000 0.572 47 A N 1.008 123.794 122.820 -0.058 0.000 1.870 47 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 47 A C 2.111 179.655 177.584 -0.067 0.000 1.224 47 A CA 2.105 54.109 52.037 -0.056 0.000 0.650 47 A CB -1.505 17.479 19.000 -0.027 0.000 0.836 47 A HN 0.828 nan 8.150 nan 0.000 0.454 48 I N -0.657 119.882 120.570 -0.051 0.000 2.091 48 I HA -0.377 3.791 4.170 -0.003 0.000 0.239 48 I C 2.815 178.896 176.117 -0.060 0.000 1.061 48 I CA 2.067 63.342 61.300 -0.043 0.000 1.317 48 I CB -0.784 37.198 38.000 -0.030 0.000 1.031 48 I HN 0.479 nan 8.210 nan 0.000 0.401 49 Q N 0.311 120.061 119.800 -0.083 0.000 2.248 49 Q HA -0.267 4.071 4.340 -0.003 0.000 0.208 49 Q C 2.148 178.076 176.000 -0.119 0.000 0.984 49 Q CA 1.326 57.077 55.803 -0.088 0.000 0.875 49 Q CB -0.210 28.472 28.738 -0.093 0.000 0.910 49 Q HN 0.610 nan 8.270 nan 0.000 0.433 50 Q N -0.300 119.405 119.800 -0.157 0.000 2.297 50 Q HA -0.050 4.288 4.340 -0.003 0.000 0.204 50 Q C 1.506 177.415 176.000 -0.151 0.000 0.962 50 Q CA 0.793 56.468 55.803 -0.213 0.000 0.879 50 Q CB 0.264 28.832 28.738 -0.284 0.000 0.947 50 Q HN 0.263 nan 8.270 nan 0.000 0.462 51 R N -1.678 118.776 120.500 -0.076 0.000 2.369 51 R HA 0.229 4.567 4.340 -0.003 0.000 0.210 51 R C 1.504 177.831 176.300 0.046 0.000 0.881 51 R CA 0.626 56.732 56.100 0.009 0.000 1.031 51 R CB 0.525 30.834 30.300 0.015 0.000 1.184 51 R HN 0.037 nan 8.270 nan 0.000 0.581 52 A N 0.565 123.379 122.820 -0.010 0.000 2.035 52 A HA 0.168 4.486 4.320 -0.003 0.000 0.208 52 A C 1.848 179.418 177.584 -0.023 0.000 1.206 52 A CA 0.144 52.161 52.037 -0.033 0.000 0.773 52 A CB -0.000 18.989 19.000 -0.018 0.000 0.878 52 A HN 0.052 nan 8.150 nan 0.000 0.469 53 I N -0.205 120.363 120.570 -0.004 0.000 2.163 53 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 53 I C 2.592 178.724 176.117 0.026 0.000 1.085 53 I CA 1.319 62.629 61.300 0.016 0.000 1.347 53 I CB -0.358 37.660 38.000 0.030 0.000 1.044 53 I HN 0.257 nan 8.210 nan 0.000 0.408 54 M N 0.410 120.030 119.600 0.033 0.000 2.067 54 M HA -0.098 4.380 4.480 -0.003 0.000 0.260 54 M C -0.226 176.105 176.300 0.052 0.000 1.069 54 M CA 1.965 57.300 55.300 0.059 0.000 1.117 54 M CB -2.530 30.123 32.600 0.088 0.000 1.334 54 M HN 0.078 nan 8.290 nan 0.000 0.407 55 P HA -0.138 nan 4.420 nan 0.000 0.215 55 P C 1.902 179.218 177.300 0.027 0.000 1.153 55 P CA 1.517 64.538 63.100 -0.133 0.000 0.853 55 P CB -0.217 31.124 31.700 -0.598 0.000 0.788 56 I N -0.374 120.196 120.570 -0.001 0.000 2.163 56 I HA -0.233 3.935 4.170 -0.003 0.000 0.243 56 I C 2.661 178.811 176.117 0.055 0.000 1.085 56 I CA 1.530 62.850 61.300 0.034 0.000 1.347 56 I CB -0.699 37.322 38.000 0.036 0.000 1.044 56 I HN -0.161 nan 8.210 nan 0.000 0.408 57 I N 0.625 121.229 120.570 0.056 0.000 2.361 57 I HA -0.263 3.905 4.170 -0.003 0.000 0.251 57 I C 2.020 178.175 176.117 0.065 0.000 1.133 57 I CA 1.480 62.814 61.300 0.057 0.000 1.413 57 I CB -0.428 37.606 38.000 0.056 0.000 1.073 57 I HN 0.282 nan 8.210 nan 0.000 0.424 58 E N 0.416 120.677 120.200 0.102 0.000 2.482 58 E HA 0.017 4.365 4.350 -0.003 0.000 0.196 58 E C 1.473 178.093 176.600 0.034 0.000 1.047 58 E CA 0.561 57.034 56.400 0.121 0.000 0.869 58 E CB 0.161 30.012 29.700 0.253 0.000 0.836 58 E HN 0.623 nan 8.360 nan 0.000 0.520 59 G N 1.056 109.871 108.800 0.025 0.000 2.176 59 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.232 59 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.232 59 G C -0.145 174.697 174.900 -0.095 0.000 0.986 59 G CA -0.140 44.929 45.100 -0.051 0.000 0.643 59 G HN 0.347 nan 8.290 nan 0.000 0.522 60 H N 1.095 120.147 119.070 -0.029 0.000 2.690 60 H HA 0.462 5.016 4.556 -0.003 0.000 0.365 60 H C -0.021 175.279 175.328 -0.046 0.000 1.142 60 H CA 0.309 56.328 56.048 -0.048 0.000 1.417 60 H CB 0.570 30.267 29.762 -0.109 0.000 1.446 60 H HN 0.127 nan 8.280 nan 0.000 0.599 61 D N 1.096 121.547 120.400 0.086 0.000 2.351 61 D HA 0.200 4.838 4.640 -0.003 0.000 0.251 61 D C -0.699 175.609 176.300 0.012 0.000 1.137 61 D CA -0.047 53.979 54.000 0.044 0.000 0.879 61 D CB 0.937 41.762 40.800 0.042 0.000 1.181 61 D HN 0.104 nan 8.370 nan 0.000 0.448 62 V N 3.477 123.383 119.914 -0.013 0.000 2.444 62 V HA 0.267 4.385 4.120 -0.003 0.000 0.294 62 V C -0.553 175.521 176.094 -0.034 0.000 1.022 62 V CA -0.911 61.361 62.300 -0.046 0.000 0.850 62 V CB 1.737 33.524 31.823 -0.060 0.000 0.992 62 V HN 0.303 nan 8.190 nan 0.000 0.426 63 L N 5.444 126.648 121.223 -0.031 0.000 2.283 63 L HA 0.844 5.182 4.340 -0.003 0.000 0.281 63 L C 0.258 177.119 176.870 -0.015 0.000 1.033 63 L CA -0.156 54.673 54.840 -0.019 0.000 0.848 63 L CB 0.865 42.918 42.059 -0.009 0.000 1.226 63 L HN 0.727 nan 8.230 nan 0.000 0.429 64 A N 4.846 127.660 122.820 -0.010 0.000 2.273 64 A HA 0.487 4.805 4.320 -0.003 0.000 0.315 64 A C -0.388 177.201 177.584 0.009 0.000 1.256 64 A CA -0.517 51.521 52.037 0.002 0.000 0.851 64 A CB 0.563 19.569 19.000 0.011 0.000 1.172 64 A HN 0.709 nan 8.150 nan 0.000 0.508 65 Q N 2.209 122.015 119.800 0.011 0.000 2.406 65 Q HA 0.567 4.905 4.340 -0.003 0.000 0.242 65 Q C -0.509 175.503 176.000 0.019 0.000 1.036 65 Q CA -0.167 55.646 55.803 0.016 0.000 0.904 65 Q CB 0.543 29.290 28.738 0.016 0.000 1.244 65 Q HN 0.889 nan 8.270 nan 0.000 0.478 66 A N 3.921 126.756 122.820 0.024 0.000 2.515 66 A HA 0.520 4.838 4.320 -0.003 0.000 0.298 66 A C -1.090 176.512 177.584 0.031 0.000 1.059 66 A CA -0.889 51.164 52.037 0.027 0.000 0.698 66 A CB 1.728 20.745 19.000 0.029 0.000 1.289 66 A HN 0.672 nan 8.150 nan 0.000 0.404 67 Q N 0.503 120.321 119.800 0.030 0.000 2.318 67 Q HA 0.456 4.794 4.340 -0.003 0.000 0.222 67 Q C 0.071 176.093 176.000 0.037 0.000 1.003 67 Q CA -0.283 55.540 55.803 0.033 0.000 0.936 67 Q CB 0.648 29.405 28.738 0.031 0.000 1.204 67 Q HN 0.675 nan 8.270 nan 0.000 0.524 68 S N -0.223 115.500 115.700 0.039 0.000 2.576 68 S HA 0.417 4.885 4.470 -0.003 0.000 0.276 68 S C 0.736 175.360 174.600 0.041 0.000 1.339 68 S CA 0.328 58.554 58.200 0.044 0.000 1.039 68 S CB 0.463 63.690 63.200 0.045 0.000 0.902 68 S HN 0.827 nan 8.310 nan 0.000 0.516 69 G N 1.481 110.308 108.800 0.043 0.000 2.182 69 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.248 69 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.248 69 G C 0.432 175.352 174.900 0.033 0.000 1.042 69 G CA 0.396 45.522 45.100 0.044 0.000 0.775 69 G HN 0.922 nan 8.290 nan 0.000 0.501 70 T N -3.681 110.885 114.554 0.021 0.000 2.975 70 T HA 0.501 4.849 4.350 -0.003 0.000 0.257 70 T C 1.905 176.590 174.700 -0.026 0.000 1.003 70 T CA 1.304 63.407 62.100 0.005 0.000 0.932 70 T CB 0.986 69.859 68.868 0.009 0.000 1.087 70 T HN 2.097 nan 8.240 nan 0.000 0.512 71 G N 1.664 110.441 108.800 -0.038 0.000 2.141 71 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.164 71 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.164 71 G C 0.613 175.442 174.900 -0.119 0.000 1.009 71 G CA 0.179 45.213 45.100 -0.110 0.000 0.677 71 G HN 0.461 nan 8.290 nan 0.000 0.508 72 K N -0.258 120.112 120.400 -0.050 0.000 2.009 72 K HA -0.074 4.244 4.320 -0.003 0.000 0.210 72 K C 2.653 179.129 176.600 -0.206 0.000 1.049 72 K CA 2.098 58.383 56.287 -0.002 0.000 0.929 72 K CB -0.287 32.282 32.500 0.115 0.000 0.714 72 K HN 0.335 nan 8.250 nan 0.000 0.440 73 T N 0.064 114.456 114.554 -0.269 0.000 2.788 73 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 73 T C 1.911 176.117 174.700 -0.822 0.000 1.044 73 T CA 1.466 63.148 62.100 -0.696 0.000 1.139 73 T CB -0.531 68.211 68.868 -0.210 0.000 0.867 73 T HN 0.494 nan 8.240 nan 0.000 0.454 74 G N 0.899 109.447 108.800 -0.420 0.000 2.422 74 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 74 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 74 G C 1.686 176.384 174.900 -0.336 0.000 1.140 74 G CA 1.273 46.167 45.100 -0.342 0.000 0.775 74 G HN 0.429 nan 8.290 nan 0.000 0.545 75 T N 1.567 115.930 114.554 -0.318 0.000 2.643 75 T HA -0.153 4.196 4.350 -0.003 0.000 0.264 75 T C 2.039 176.675 174.700 -0.107 0.000 1.045 75 T CA 1.700 63.704 62.100 -0.159 0.000 1.155 75 T CB -0.399 68.431 68.868 -0.064 0.000 0.863 75 T HN 0.493 nan 8.240 nan 0.000 0.420 76 F N 1.201 121.134 119.950 -0.028 0.000 2.456 76 F HA 0.278 4.803 4.527 -0.003 0.000 0.298 76 F C 2.336 178.124 175.800 -0.022 0.000 1.104 76 F CA 0.136 58.120 58.000 -0.027 0.000 1.435 76 F CB -1.032 37.946 39.000 -0.036 0.000 1.078 76 F HN -0.029 nan 8.300 nan 0.000 0.546 77 S N 1.516 117.030 115.700 -0.310 0.000 2.371 77 S HA -0.018 4.450 4.470 -0.003 0.000 0.224 77 S C 2.106 176.666 174.600 -0.066 0.000 1.029 77 S CA 1.361 59.480 58.200 -0.135 0.000 0.978 77 S CB -0.471 62.570 63.200 -0.265 0.000 0.833 77 S HN 0.415 nan 8.310 nan 0.000 0.466 78 I N 1.678 122.192 120.570 -0.093 0.000 2.202 78 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 78 I C 2.698 178.811 176.117 -0.008 0.000 1.091 78 I CA 1.136 62.403 61.300 -0.055 0.000 1.368 78 I CB -0.491 37.475 38.000 -0.055 0.000 1.058 78 I HN 0.262 nan 8.210 nan 0.000 0.410 79 A N 0.720 123.551 122.820 0.017 0.000 1.930 79 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 79 A C 2.522 180.136 177.584 0.049 0.000 1.175 79 A CA 1.724 53.785 52.037 0.041 0.000 0.627 79 A CB -0.677 18.357 19.000 0.056 0.000 0.815 79 A HN 0.434 nan 8.150 nan 0.000 0.443 80 A N -0.027 122.833 122.820 0.065 0.000 1.855 80 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 80 A C 2.144 179.753 177.584 0.042 0.000 1.191 80 A CA 1.440 53.517 52.037 0.068 0.000 0.613 80 A CB -0.708 18.354 19.000 0.103 0.000 0.829 80 A HN 0.452 nan 8.150 nan 0.000 0.442 81 L N -0.799 120.439 121.223 0.026 0.000 2.043 81 L HA -0.283 4.055 4.340 -0.003 0.000 0.212 81 L C 2.868 179.746 176.870 0.014 0.000 1.075 81 L CA 1.846 56.694 54.840 0.013 0.000 0.752 81 L CB -0.526 41.530 42.059 -0.005 0.000 0.891 81 L HN 0.515 nan 8.230 nan 0.000 0.432 82 Q N 0.147 119.956 119.800 0.015 0.000 2.135 82 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 82 Q C 2.175 178.189 176.000 0.024 0.000 0.981 82 Q CA 1.608 57.422 55.803 0.019 0.000 0.856 82 Q CB -0.019 28.733 28.738 0.024 0.000 0.902 82 Q HN 0.202 nan 8.270 nan 0.000 0.425 83 R N -0.218 120.299 120.500 0.028 0.000 2.275 83 R HA 0.112 4.450 4.340 -0.003 0.000 0.199 83 R C 0.125 176.440 176.300 0.025 0.000 0.989 83 R CA -0.014 56.103 56.100 0.029 0.000 1.016 83 R CB -0.031 30.289 30.300 0.034 0.000 0.918 83 R HN 0.277 nan 8.270 nan 0.000 0.473 84 I N 2.252 122.836 120.570 0.023 0.000 2.648 84 I HA -0.078 4.090 4.170 -0.003 0.000 0.284 84 I C 0.361 176.488 176.117 0.016 0.000 1.153 84 I CA -0.233 61.079 61.300 0.020 0.000 1.426 84 I CB 0.326 38.337 38.000 0.018 0.000 1.381 84 I HN -0.130 nan 8.210 nan 0.000 0.571 85 D N 4.800 125.209 120.400 0.014 0.000 2.396 85 D HA 0.155 4.793 4.640 -0.003 0.000 0.225 85 D C 1.030 177.334 176.300 0.008 0.000 1.121 85 D CA -0.246 53.760 54.000 0.011 0.000 0.853 85 D CB 0.965 41.771 40.800 0.011 0.000 1.043 85 D HN 0.476 nan 8.370 nan 0.000 0.500 86 T N 1.264 115.822 114.554 0.006 0.000 2.897 86 T HA -0.170 4.178 4.350 -0.003 0.000 0.271 86 T C 1.809 176.509 174.700 0.001 0.000 1.084 86 T CA 1.344 63.446 62.100 0.002 0.000 1.123 86 T CB 0.040 68.909 68.868 0.002 0.000 0.865 86 T HN 0.375 nan 8.240 nan 0.000 0.496 87 S N 0.439 116.141 115.700 0.002 0.000 2.345 87 S HA -0.022 4.446 4.470 -0.003 0.000 0.220 87 S C 0.928 175.528 174.600 0.000 0.000 1.031 87 S CA 0.329 58.530 58.200 0.001 0.000 0.996 87 S CB -0.287 62.914 63.200 0.002 0.000 0.882 87 S HN 0.258 nan 8.310 nan 0.000 0.445 88 V N 3.783 123.698 119.914 0.002 0.000 2.485 88 V HA 0.147 4.265 4.120 -0.003 0.000 0.287 88 V C 0.364 176.459 176.094 0.002 0.000 1.022 88 V CA 0.141 62.443 62.300 0.002 0.000 1.067 88 V CB 0.842 32.668 31.823 0.005 0.000 0.967 88 V HN 0.297 nan 8.190 nan 0.000 0.479 89 K N 4.230 124.630 120.400 -0.001 0.000 3.101 89 K HA 0.599 4.917 4.320 -0.003 0.000 0.229 89 K C 0.001 176.601 176.600 -0.000 0.000 1.232 89 K CA 0.141 56.426 56.287 -0.003 0.000 1.210 89 K CB 0.842 33.338 32.500 -0.007 0.000 1.284 89 K HN 0.734 nan 8.250 nan 0.000 0.448 90 A N 0.966 123.790 122.820 0.007 0.000 2.566 90 A HA 0.653 4.971 4.320 -0.003 0.000 0.292 90 A C -2.872 174.731 177.584 0.031 0.000 1.112 90 A CA -1.812 50.235 52.037 0.018 0.000 0.707 90 A CB 1.306 20.315 19.000 0.015 0.000 1.302 90 A HN -0.068 nan 8.150 nan 0.000 0.409 91 P HA 0.140 nan 4.420 nan 0.000 0.261 91 P C -0.252 177.087 177.300 0.065 0.000 1.203 91 P CA 0.704 63.851 63.100 0.079 0.000 0.767 91 P CB 0.396 32.212 31.700 0.194 0.000 0.785 92 Q N 2.187 122.015 119.800 0.048 0.000 2.353 92 Q HA 0.359 4.697 4.340 -0.003 0.000 0.240 92 Q C 0.249 176.279 176.000 0.050 0.000 0.868 92 Q CA 0.066 55.894 55.803 0.041 0.000 0.944 92 Q CB 0.760 29.516 28.738 0.031 0.000 1.104 92 Q HN 0.459 nan 8.270 nan 0.000 0.531 93 A N 1.187 124.039 122.820 0.053 0.000 2.422 93 A HA 0.613 4.931 4.320 -0.003 0.000 0.302 93 A C -1.782 175.841 177.584 0.064 0.000 1.041 93 A CA -0.586 51.489 52.037 0.065 0.000 0.708 93 A CB 1.363 20.399 19.000 0.061 0.000 1.257 93 A HN 0.146 nan 8.150 nan 0.000 0.414 94 L N 2.654 123.937 121.223 0.101 0.000 2.313 94 L HA 0.781 5.119 4.340 -0.003 0.000 0.283 94 L C -0.628 176.313 176.870 0.118 0.000 1.013 94 L CA -0.258 54.643 54.840 0.102 0.000 0.816 94 L CB 1.022 43.147 42.059 0.111 0.000 1.236 94 L HN 0.739 nan 8.230 nan 0.000 0.419 95 M N 5.867 125.482 119.600 0.024 0.000 2.227 95 M HA 0.440 4.918 4.480 -0.003 0.000 0.335 95 M C -1.289 174.971 176.300 -0.066 0.000 1.053 95 M CA -0.627 54.635 55.300 -0.062 0.000 0.973 95 M CB 1.853 34.432 32.600 -0.036 0.000 1.623 95 M HN 0.445 nan 8.290 nan 0.000 0.434 96 L N 2.909 124.052 121.223 -0.134 0.000 2.346 96 L HA 0.961 5.299 4.340 -0.003 0.000 0.274 96 L C -0.902 175.873 176.870 -0.158 0.000 1.007 96 L CA -0.136 54.635 54.840 -0.115 0.000 0.818 96 L CB 1.949 43.968 42.059 -0.068 0.000 1.284 96 L HN 0.844 nan 8.230 nan 0.000 0.424 97 A N 4.472 127.211 122.820 -0.135 0.000 2.556 97 A HA 0.789 5.107 4.320 -0.003 0.000 0.294 97 A C -2.481 175.031 177.584 -0.120 0.000 1.091 97 A CA -1.109 50.868 52.037 -0.101 0.000 0.704 97 A CB 1.254 20.227 19.000 -0.046 0.000 1.300 97 A HN 0.553 nan 8.150 nan 0.000 0.406 98 P HA -0.030 nan 4.420 nan 0.000 0.217 98 P C 0.751 178.093 177.300 0.071 0.000 1.150 98 P CA 2.134 65.257 63.100 0.039 0.000 0.832 98 P CB 0.054 31.817 31.700 0.105 0.000 0.787 99 T N -4.217 110.361 114.554 0.040 0.000 2.930 99 T HA 0.421 4.770 4.350 -0.003 0.000 0.290 99 T C 1.090 175.801 174.700 0.017 0.000 1.052 99 T CA -0.989 61.143 62.100 0.053 0.000 1.017 99 T CB 2.081 70.984 68.868 0.060 0.000 1.137 99 T HN 0.037 nan 8.240 nan 0.000 0.511 100 R N 0.543 121.056 120.500 0.023 0.000 2.119 100 R HA 0.063 4.401 4.340 -0.003 0.000 0.222 100 R C 1.406 177.710 176.300 0.006 0.000 1.088 100 R CA 0.892 56.995 56.100 0.005 0.000 0.984 100 R CB -0.547 29.758 30.300 0.008 0.000 0.884 100 R HN 0.594 nan 8.270 nan 0.000 0.447 101 E N 1.724 121.934 120.200 0.017 0.000 2.058 101 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 101 E C 1.960 178.573 176.600 0.022 0.000 0.997 101 E CA 1.209 57.619 56.400 0.018 0.000 0.801 101 E CB -0.256 29.458 29.700 0.023 0.000 0.746 101 E HN 0.254 nan 8.360 nan 0.000 0.450 102 L N -0.208 121.031 121.223 0.027 0.000 2.141 102 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 102 L C 2.103 178.993 176.870 0.032 0.000 1.094 102 L CA 1.038 55.900 54.840 0.036 0.000 0.763 102 L CB -0.207 41.875 42.059 0.039 0.000 0.908 102 L HN 0.201 nan 8.230 nan 0.000 0.437 103 A N -0.183 122.644 122.820 0.011 0.000 1.898 103 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 103 A C 2.131 179.715 177.584 -0.000 0.000 1.181 103 A CA 1.236 53.272 52.037 -0.002 0.000 0.620 103 A CB -0.603 18.379 19.000 -0.029 0.000 0.819 103 A HN 0.427 nan 8.150 nan 0.000 0.442 104 L N -0.785 120.435 121.223 -0.004 0.000 2.046 104 L HA -0.257 4.081 4.340 -0.003 0.000 0.208 104 L C 2.917 179.792 176.870 0.009 0.000 1.077 104 L CA 1.540 56.375 54.840 -0.009 0.000 0.747 104 L CB -0.610 41.443 42.059 -0.011 0.000 0.896 104 L HN 0.500 nan 8.230 nan 0.000 0.432 105 Q N 0.002 119.817 119.800 0.026 0.000 2.061 105 Q HA -0.223 4.115 4.340 -0.003 0.000 0.204 105 Q C 2.318 178.346 176.000 0.047 0.000 0.984 105 Q CA 1.612 57.440 55.803 0.042 0.000 0.846 105 Q CB -0.185 28.584 28.738 0.052 0.000 0.902 105 Q HN 0.519 nan 8.270 nan 0.000 0.421 106 I N 0.673 121.279 120.570 0.060 0.000 2.208 106 I HA -0.343 3.825 4.170 -0.003 0.000 0.245 106 I C 2.730 178.872 176.117 0.043 0.000 1.097 106 I CA 1.357 62.706 61.300 0.083 0.000 1.363 106 I CB -0.368 37.725 38.000 0.155 0.000 1.051 106 I HN 0.351 nan 8.210 nan 0.000 0.413 107 Q N 1.381 121.194 119.800 0.023 0.000 2.084 107 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 107 Q C 2.180 178.175 176.000 -0.009 0.000 0.978 107 Q CA 1.641 57.443 55.803 -0.002 0.000 0.844 107 Q CB 0.078 28.801 28.738 -0.026 0.000 0.898 107 Q HN 0.448 nan 8.270 nan 0.000 0.426 108 K N -0.363 120.038 120.400 0.002 0.000 2.009 108 K HA -0.160 4.158 4.320 -0.003 0.000 0.210 108 K C 2.136 178.726 176.600 -0.016 0.000 1.049 108 K CA 1.790 58.084 56.287 0.011 0.000 0.929 108 K CB -0.222 32.301 32.500 0.037 0.000 0.714 108 K HN 0.088 nan 8.250 nan 0.000 0.440 109 V N 1.179 121.071 119.914 -0.036 0.000 2.287 109 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 109 V C 2.335 178.292 176.094 -0.228 0.000 1.053 109 V CA 1.623 63.815 62.300 -0.180 0.000 1.027 109 V CB -0.433 31.319 31.823 -0.118 0.000 0.646 109 V HN 0.115 nan 8.190 nan 0.000 0.447 110 V N -0.699 119.147 119.914 -0.113 0.000 2.343 110 V HA -0.343 3.775 4.120 -0.003 0.000 0.247 110 V C 2.377 178.427 176.094 -0.073 0.000 1.051 110 V CA 2.449 64.698 62.300 -0.085 0.000 1.036 110 V CB -0.569 31.243 31.823 -0.019 0.000 0.654 110 V HN 0.457 nan 8.190 nan 0.000 0.451 111 M N -0.527 119.044 119.600 -0.048 0.000 2.117 111 M HA -0.156 4.322 4.480 -0.003 0.000 0.262 111 M C 2.360 178.660 176.300 0.001 0.000 1.065 111 M CA 2.019 57.308 55.300 -0.018 0.000 1.114 111 M CB -0.522 32.078 32.600 0.000 0.000 1.361 111 M HN 0.431 nan 8.290 nan 0.000 0.408 112 A N 0.703 123.494 122.820 -0.048 0.000 1.858 112 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 112 A C 2.009 179.546 177.584 -0.078 0.000 1.190 112 A CA 1.441 53.452 52.037 -0.045 0.000 0.617 112 A CB -1.070 17.851 19.000 -0.133 0.000 0.827 112 A HN 0.479 nan 8.150 nan 0.000 0.443 113 L N -1.071 120.018 121.223 -0.224 0.000 2.261 113 L HA -0.137 4.201 4.340 -0.003 0.000 0.216 113 L C 2.216 179.076 176.870 -0.018 0.000 1.114 113 L CA 0.874 55.621 54.840 -0.155 0.000 0.777 113 L CB -0.390 41.550 42.059 -0.198 0.000 0.910 113 L HN 0.442 nan 8.230 nan 0.000 0.440 114 A N -1.629 121.190 122.820 -0.002 0.000 2.610 114 A HA 0.107 4.425 4.320 -0.003 0.000 0.286 114 A C 1.466 179.070 177.584 0.033 0.000 1.306 114 A CA -0.498 51.551 52.037 0.020 0.000 0.942 114 A CB -0.493 18.500 19.000 -0.011 0.000 1.112 114 A HN 0.323 nan 8.150 nan 0.000 0.527 115 F N 0.230 120.124 119.950 -0.092 0.000 2.186 115 F HA -0.140 4.385 4.527 -0.004 0.000 0.299 115 F C 2.071 177.721 175.800 -0.251 0.000 1.090 115 F CA 1.839 59.723 58.000 -0.193 0.000 1.307 115 F CB 0.136 38.965 39.000 -0.286 0.000 1.019 115 F HN 0.513 nan 8.300 nan 0.000 0.489 116 H N -0.638 118.513 119.070 0.135 0.000 2.539 116 H HA 0.236 4.790 4.556 -0.003 0.000 0.269 116 H C 0.350 175.669 175.328 -0.015 0.000 0.980 116 H CA 0.302 56.388 56.048 0.063 0.000 1.152 116 H CB -0.011 29.823 29.762 0.120 0.000 1.407 116 H HN 0.264 nan 8.280 nan 0.000 0.564 117 M N 0.175 119.804 119.600 0.048 0.000 2.654 117 M HA 0.134 4.612 4.480 -0.003 0.000 0.310 117 M C -0.225 176.051 176.300 -0.041 0.000 1.211 117 M CA -0.729 54.579 55.300 0.013 0.000 0.947 117 M CB 1.698 34.311 32.600 0.021 0.000 1.647 117 M HN -0.217 nan 8.290 nan 0.000 0.481 118 D N 2.295 122.677 120.400 -0.030 0.000 2.639 118 D HA 0.447 5.085 4.640 -0.003 0.000 0.233 118 D C -1.335 174.947 176.300 -0.030 0.000 1.161 118 D CA 0.118 54.092 54.000 -0.042 0.000 1.003 118 D CB -0.268 40.513 40.800 -0.032 0.000 1.034 118 D HN 0.371 nan 8.370 nan 0.000 0.514 119 I N 2.054 122.604 120.570 -0.033 0.000 2.468 119 I HA 0.184 4.352 4.170 -0.003 0.000 0.284 119 I C 0.077 176.182 176.117 -0.021 0.000 1.038 119 I CA -0.964 60.325 61.300 -0.020 0.000 1.083 119 I CB 1.894 39.888 38.000 -0.010 0.000 1.223 119 I HN -0.082 nan 8.210 nan 0.000 0.443 120 K N 6.144 126.536 120.400 -0.013 0.000 2.339 120 K HA 0.497 4.815 4.320 -0.003 0.000 0.286 120 K C -1.117 175.489 176.600 0.010 0.000 1.050 120 K CA -0.290 55.994 56.287 -0.004 0.000 0.956 120 K CB 1.040 33.540 32.500 0.001 0.000 0.990 120 K HN 0.402 nan 8.250 nan 0.000 0.475 121 V N 5.218 125.139 119.914 0.012 0.000 2.384 121 V HA 0.212 4.330 4.120 -0.003 0.000 0.287 121 V C -0.254 175.861 176.094 0.035 0.000 1.020 121 V CA -0.847 61.462 62.300 0.015 0.000 0.850 121 V CB 1.098 32.919 31.823 -0.004 0.000 0.987 121 V HN 0.775 nan 8.190 nan 0.000 0.436 122 H N 3.166 122.194 119.070 -0.070 0.000 2.492 122 H HA 0.774 5.328 4.556 -0.003 0.000 0.345 122 H C -0.452 174.816 175.328 -0.101 0.000 1.136 122 H CA -0.336 55.662 56.048 -0.084 0.000 1.202 122 H CB 2.237 31.938 29.762 -0.102 0.000 1.524 122 H HN 0.763 nan 8.280 nan 0.000 0.506 123 A N 2.839 125.360 122.820 -0.498 0.000 2.312 123 A HA 0.429 4.747 4.320 -0.003 0.000 0.328 123 A C -0.706 176.742 177.584 -0.226 0.000 1.158 123 A CA -0.560 51.306 52.037 -0.284 0.000 0.821 123 A CB 0.526 19.386 19.000 -0.233 0.000 1.170 123 A HN 0.698 nan 8.150 nan 0.000 0.490 124 C N 3.721 122.958 119.300 -0.105 0.000 2.534 124 C HA 0.751 5.209 4.460 -0.003 0.000 0.309 124 C C -0.838 174.130 174.990 -0.037 0.000 1.072 124 C CA -0.346 58.644 59.018 -0.046 0.000 1.441 124 C CB -2.169 25.520 27.740 -0.085 0.000 1.906 124 C HN 0.666 nan 8.230 nan 0.000 0.429 137 L N -1.851 119.140 121.223 -0.386 0.000 3.122 137 L HA 0.510 4.848 4.340 -0.003 0.000 0.274 137 L C 1.481 178.249 176.870 -0.169 0.000 1.222 137 L CA -0.644 53.876 54.840 -0.533 0.000 1.028 137 L CB 0.309 41.933 42.059 -0.725 0.000 1.386 137 L HN 0.086 nan 8.230 nan 0.000 0.578 138 R N -1.190 119.264 120.500 -0.075 0.000 2.359 138 R HA 0.182 4.520 4.340 -0.003 0.000 0.231 138 R C 0.344 176.637 176.300 -0.012 0.000 0.913 138 R CA 0.599 56.705 56.100 0.010 0.000 1.075 138 R CB -0.796 29.510 30.300 0.011 0.000 1.087 138 R HN 0.482 nan 8.270 nan 0.000 0.515 139 D N -0.776 119.597 120.400 -0.045 0.000 2.500 139 D HA 0.235 4.873 4.640 -0.003 0.000 0.217 139 D C 0.151 176.433 176.300 -0.029 0.000 1.159 139 D CA -0.278 53.703 54.000 -0.032 0.000 0.828 139 D CB 0.061 40.840 40.800 -0.035 0.000 1.039 139 D HN 0.189 nan 8.370 nan 0.000 0.512 140 A N 0.498 123.291 122.820 -0.045 0.000 2.340 140 A HA 0.350 4.668 4.320 -0.003 0.000 0.268 140 A C 0.823 178.403 177.584 -0.006 0.000 1.100 140 A CA -0.302 51.721 52.037 -0.023 0.000 0.803 140 A CB 0.722 19.709 19.000 -0.022 0.000 1.043 140 A HN 0.066 nan 8.150 nan 0.000 0.488 141 Q N 0.323 120.124 119.800 0.002 0.000 2.402 141 Q HA 0.328 4.666 4.340 -0.003 0.000 0.206 141 Q C -0.555 175.452 176.000 0.013 0.000 0.919 141 Q CA 0.771 56.579 55.803 0.009 0.000 0.923 141 Q CB 0.328 29.070 28.738 0.007 0.000 1.048 141 Q HN 0.726 nan 8.270 nan 0.000 0.515 142 I N 0.669 121.243 120.570 0.006 0.000 2.571 142 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 142 I C -1.211 174.893 176.117 -0.022 0.000 1.115 142 I CA -0.950 60.353 61.300 0.004 0.000 1.045 142 I CB 2.452 40.461 38.000 0.016 0.000 1.238 142 I HN -0.278 nan 8.210 nan 0.000 0.424 143 V N 6.906 126.784 119.914 -0.061 0.000 2.459 143 V HA 0.495 4.613 4.120 -0.003 0.000 0.295 143 V C -0.213 175.821 176.094 -0.101 0.000 1.029 143 V CA -0.641 61.574 62.300 -0.142 0.000 0.874 143 V CB 2.131 33.718 31.823 -0.393 0.000 0.985 143 V HN 0.390 nan 8.190 nan 0.000 0.438 144 V N 3.667 123.528 119.914 -0.089 0.000 2.540 144 V HA 1.022 5.140 4.120 -0.003 0.000 0.302 144 V C 0.466 176.507 176.094 -0.088 0.000 1.035 144 V CA 0.127 62.388 62.300 -0.065 0.000 0.873 144 V CB 1.428 33.231 31.823 -0.033 0.000 0.992 144 V HN 1.116 nan 8.190 nan 0.000 0.428 145 G N 2.260 111.011 108.800 -0.082 0.000 2.488 145 G HA2 0.607 4.565 3.960 -0.003 0.000 0.301 145 G HA3 0.607 4.565 3.960 -0.003 0.000 0.301 145 G C -0.660 174.177 174.900 -0.105 0.000 1.339 145 G CA 0.044 45.093 45.100 -0.086 0.000 0.803 145 G HN 0.782 nan 8.290 nan 0.000 0.482 146 T N -0.963 113.517 114.554 -0.124 0.000 2.918 146 T HA 0.596 4.944 4.350 -0.003 0.000 0.283 146 T C -1.778 172.744 174.700 -0.296 0.000 1.001 146 T CA -1.426 60.526 62.100 -0.247 0.000 1.041 146 T CB 2.268 71.000 68.868 -0.226 0.000 1.028 146 T HN 0.132 nan 8.240 nan 0.000 0.511 147 P HA -0.017 nan 4.420 nan 0.000 0.215 147 P C 1.861 179.098 177.300 -0.105 0.000 1.153 147 P CA 1.301 64.176 63.100 -0.374 0.000 0.853 147 P CB -0.399 30.934 31.700 -0.611 0.000 0.788 148 G N 0.153 108.908 108.800 -0.074 0.000 2.421 148 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 148 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 148 G C 1.625 176.646 174.900 0.203 0.000 1.171 148 G CA 0.576 45.830 45.100 0.256 0.000 0.775 148 G HN 0.153 nan 8.290 nan 0.000 0.543 149 R N 0.098 120.660 120.500 0.104 0.000 2.073 149 R HA 0.045 4.383 4.340 -0.003 0.000 0.229 149 R C 2.581 178.943 176.300 0.103 0.000 1.120 149 R CA 0.922 57.076 56.100 0.090 0.000 0.967 149 R CB -1.534 28.793 30.300 0.044 0.000 0.862 149 R HN 0.325 nan 8.270 nan 0.000 0.436 150 V N 1.351 121.319 119.914 0.090 0.000 2.407 150 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 150 V C 2.030 178.264 176.094 0.235 0.000 1.055 150 V CA 1.588 63.979 62.300 0.152 0.000 1.049 150 V CB -0.543 31.332 31.823 0.086 0.000 0.662 150 V HN 0.174 nan 8.190 nan 0.000 0.455 151 F N 1.727 121.707 119.950 0.049 0.000 2.084 151 F HA -0.113 4.412 4.527 -0.004 0.000 0.296 151 F C 2.009 177.829 175.800 0.035 0.000 1.111 151 F CA 2.328 60.344 58.000 0.027 0.000 1.224 151 F CB -0.697 38.321 39.000 0.030 0.000 0.991 151 F HN 0.283 nan 8.300 nan 0.000 0.471 152 D N 0.198 120.560 120.400 -0.062 0.000 2.149 152 D HA -0.192 4.447 4.640 -0.003 0.000 0.198 152 D C 1.872 178.087 176.300 -0.142 0.000 0.990 152 D CA 1.421 55.322 54.000 -0.165 0.000 0.839 152 D CB -0.496 40.309 40.800 0.009 0.000 0.948 152 D HN 0.265 nan 8.370 nan 0.000 0.460 153 N N -0.210 118.484 118.700 -0.009 0.000 2.216 153 N HA 0.005 4.743 4.740 -0.003 0.000 0.183 153 N C 1.801 177.282 175.510 -0.048 0.000 1.017 153 N CA 0.346 53.435 53.050 0.064 0.000 0.861 153 N CB -0.056 38.589 38.487 0.263 0.000 0.986 153 N HN 0.236 nan 8.380 nan 0.000 0.428 154 I N 0.631 121.104 120.570 -0.161 0.000 2.202 154 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 154 I C 2.056 177.976 176.117 -0.329 0.000 1.091 154 I CA 0.935 62.005 61.300 -0.383 0.000 1.368 154 I CB -0.210 37.574 38.000 -0.361 0.000 1.058 154 I HN 0.132 nan 8.210 nan 0.000 0.410 155 Q N 0.911 120.473 119.800 -0.397 0.000 2.124 155 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 155 Q C 2.003 177.871 176.000 -0.220 0.000 0.977 155 Q CA 1.442 57.031 55.803 -0.358 0.000 0.850 155 Q CB -0.340 28.085 28.738 -0.521 0.000 0.901 155 Q HN 0.527 nan 8.270 nan 0.000 0.429 156 R N 0.475 120.865 120.500 -0.182 0.000 2.325 156 R HA 0.104 4.442 4.340 -0.003 0.000 0.214 156 R C -0.097 176.143 176.300 -0.101 0.000 0.961 156 R CA -0.177 55.854 56.100 -0.114 0.000 1.086 156 R CB 0.137 30.391 30.300 -0.077 0.000 1.037 156 R HN 0.039 nan 8.270 nan 0.000 0.493 157 R N -0.225 120.191 120.500 -0.139 0.000 3.516 157 R HA -0.227 4.111 4.340 -0.003 0.000 0.271 157 R C 0.615 176.857 176.300 -0.098 0.000 1.098 157 R CA 0.558 56.577 56.100 -0.136 0.000 0.732 157 R CB -1.549 28.689 30.300 -0.103 0.000 1.152 157 R HN 0.319 nan 8.270 nan 0.000 0.455 158 R N -0.286 120.171 120.500 -0.072 0.000 2.080 158 R HA 0.047 4.385 4.340 -0.003 0.000 0.222 158 R C 0.740 177.084 176.300 0.072 0.000 1.107 158 R CA 1.573 57.679 56.100 0.009 0.000 0.980 158 R CB 0.100 30.435 30.300 0.059 0.000 0.879 158 R HN 0.296 nan 8.270 nan 0.000 0.439 159 F N -0.283 119.615 119.950 -0.087 0.000 2.507 159 F HA 0.447 4.972 4.527 -0.002 0.000 0.325 159 F C -0.343 175.409 175.800 -0.080 0.000 1.116 159 F CA -1.572 56.375 58.000 -0.088 0.000 0.930 159 F CB 0.919 39.864 39.000 -0.091 0.000 1.146 159 F HN -0.348 nan 8.300 nan 0.000 0.447 160 R N 2.465 122.942 120.500 -0.039 0.000 2.502 160 R HA 0.122 4.460 4.340 -0.003 0.000 0.292 160 R C 0.487 176.706 176.300 -0.134 0.000 0.998 160 R CA 1.021 57.057 56.100 -0.107 0.000 1.056 160 R CB 0.636 30.922 30.300 -0.024 0.000 0.939 160 R HN 1.047 nan 8.270 nan 0.000 0.411 161 T N -0.950 113.464 114.554 -0.234 0.000 3.010 161 T HA -0.007 4.341 4.350 -0.003 0.000 0.257 161 T C 0.862 175.502 174.700 -0.100 0.000 1.020 161 T CA 0.301 62.283 62.100 -0.195 0.000 0.938 161 T CB 0.134 68.811 68.868 -0.318 0.000 1.049 161 T HN 0.738 nan 8.240 nan 0.000 0.522 162 D N 1.484 121.835 120.400 -0.082 0.000 2.312 162 D HA -0.046 4.592 4.640 -0.003 0.000 0.211 162 D C 1.786 178.070 176.300 -0.027 0.000 0.964 162 D CA 0.563 54.532 54.000 -0.053 0.000 0.877 162 D CB -0.069 40.702 40.800 -0.048 0.000 0.924 162 D HN 0.149 nan 8.370 nan 0.000 0.515 163 K N 0.023 120.414 120.400 -0.014 0.000 2.374 163 K HA 0.155 4.473 4.320 -0.003 0.000 0.196 163 K C 0.274 176.882 176.600 0.013 0.000 1.023 163 K CA -0.359 55.929 56.287 0.002 0.000 1.103 163 K CB 0.509 33.014 32.500 0.009 0.000 0.848 163 K HN 0.270 nan 8.250 nan 0.000 0.528 164 I N 2.893 123.469 120.570 0.011 0.000 2.598 164 I HA -0.077 4.091 4.170 -0.003 0.000 0.284 164 I C 1.299 177.428 176.117 0.021 0.000 1.140 164 I CA 0.716 62.029 61.300 0.022 0.000 1.420 164 I CB 0.470 38.472 38.000 0.003 0.000 1.387 164 I HN 0.193 nan 8.210 nan 0.000 0.553 165 K N 5.415 125.837 120.400 0.036 0.000 2.440 165 K HA 0.330 4.648 4.320 -0.003 0.000 0.207 165 K C 0.225 176.860 176.600 0.058 0.000 1.112 165 K CA -0.185 56.126 56.287 0.039 0.000 1.036 165 K CB 0.978 33.496 32.500 0.030 0.000 0.935 165 K HN 0.515 nan 8.250 nan 0.000 0.564 166 M N 1.490 121.135 119.600 0.075 0.000 2.224 166 M HA 0.406 4.884 4.480 -0.003 0.000 0.281 166 M C -2.069 174.325 176.300 0.157 0.000 1.025 166 M CA -0.997 54.360 55.300 0.095 0.000 0.954 166 M CB 1.861 34.502 32.600 0.068 0.000 1.639 166 M HN 0.054 nan 8.290 nan 0.000 0.461 167 F N 7.089 127.010 119.950 -0.049 0.000 2.460 167 F HA 0.650 5.175 4.527 -0.004 0.000 0.341 167 F C -1.828 173.892 175.800 -0.134 0.000 1.130 167 F CA -1.296 56.638 58.000 -0.109 0.000 0.962 167 F CB 0.948 39.853 39.000 -0.158 0.000 1.171 167 F HN 0.479 nan 8.300 nan 0.000 0.436 168 I N 7.293 127.653 120.570 -0.350 0.000 2.355 168 I HA 0.277 4.445 4.170 -0.003 0.000 0.288 168 I C -1.195 174.494 176.117 -0.713 0.000 0.999 168 I CA -0.854 60.128 61.300 -0.531 0.000 1.163 168 I CB 1.517 39.228 38.000 -0.481 0.000 1.316 168 I HN 0.329 nan 8.210 nan 0.000 0.454 169 L N 6.153 126.953 121.223 -0.704 0.000 2.283 169 L HA 0.370 4.708 4.340 -0.003 0.000 0.281 169 L C -0.171 176.477 176.870 -0.369 0.000 1.033 169 L CA -0.161 54.353 54.840 -0.543 0.000 0.848 169 L CB 0.514 42.274 42.059 -0.498 0.000 1.226 169 L HN 0.416 nan 8.230 nan 0.000 0.429 170 D N 3.499 123.692 120.400 -0.346 0.000 2.225 170 D HA 0.192 4.830 4.640 -0.003 0.000 0.248 170 D C 0.031 176.272 176.300 -0.099 0.000 1.096 170 D CA -0.027 53.834 54.000 -0.232 0.000 0.863 170 D CB 0.769 41.432 40.800 -0.228 0.000 1.156 170 D HN 0.537 nan 8.370 nan 0.000 0.450 171 E N 1.676 121.851 120.200 -0.041 0.000 2.246 171 E HA -0.257 4.091 4.350 -0.003 0.000 0.211 171 E C 0.485 177.086 176.600 0.001 0.000 1.278 171 E CA 0.364 56.764 56.400 -0.001 0.000 0.694 171 E CB -1.166 28.546 29.700 0.021 0.000 1.166 171 E HN 0.528 nan 8.360 nan 0.000 0.370 172 A N 1.698 124.513 122.820 -0.008 0.000 1.902 172 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 172 A C 1.886 179.503 177.584 0.056 0.000 1.181 172 A CA 2.027 54.074 52.037 0.016 0.000 0.623 172 A CB -0.232 18.776 19.000 0.013 0.000 0.818 172 A HN 0.595 nan 8.150 nan 0.000 0.443 173 D N 0.044 120.473 120.400 0.048 0.000 2.149 173 D HA -0.206 4.432 4.640 -0.003 0.000 0.198 173 D C 1.424 177.763 176.300 0.066 0.000 0.990 173 D CA 1.562 55.596 54.000 0.056 0.000 0.839 173 D CB -0.594 40.232 40.800 0.043 0.000 0.948 173 D HN 0.447 nan 8.370 nan 0.000 0.460 174 E N -0.028 120.212 120.200 0.066 0.000 2.107 174 E HA -0.015 4.333 4.350 -0.003 0.000 0.191 174 E C 2.368 179.046 176.600 0.131 0.000 0.982 174 E CA 0.464 56.912 56.400 0.081 0.000 0.809 174 E CB -0.292 29.450 29.700 0.070 0.000 0.756 174 E HN 0.462 nan 8.360 nan 0.000 0.459 175 M N 0.250 119.938 119.600 0.147 0.000 2.117 175 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 175 M C 2.371 178.842 176.300 0.285 0.000 1.065 175 M CA 1.234 56.693 55.300 0.265 0.000 1.114 175 M CB -0.282 32.406 32.600 0.146 0.000 1.361 175 M HN 0.056 nan 8.290 nan 0.000 0.408 176 L N -0.366 120.963 121.223 0.177 0.000 2.141 176 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 176 L C 2.659 179.576 176.870 0.079 0.000 1.094 176 L CA 1.349 56.274 54.840 0.141 0.000 0.763 176 L CB -0.702 41.434 42.059 0.129 0.000 0.908 176 L HN 0.398 nan 8.230 nan 0.000 0.437 177 S N -2.207 113.534 115.700 0.068 0.000 2.522 177 S HA -0.028 4.440 4.470 -0.003 0.000 0.227 177 S C 1.501 176.099 174.600 -0.002 0.000 0.986 177 S CA 0.495 58.713 58.200 0.030 0.000 0.929 177 S CB -0.044 63.176 63.200 0.034 0.000 0.769 177 S HN 0.244 nan 8.310 nan 0.000 0.529 178 S N 1.092 116.794 115.700 0.002 0.000 2.583 178 S HA 0.521 4.989 4.470 -0.003 0.000 0.239 178 S C 0.982 175.348 174.600 -0.390 0.000 0.966 178 S CA -0.026 58.105 58.200 -0.115 0.000 0.973 178 S CB -0.014 63.193 63.200 0.012 0.000 0.794 178 S HN 0.992 nan 8.310 nan 0.000 0.463 179 G N 1.277 109.935 108.800 -0.236 0.000 2.314 179 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.292 179 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.292 179 G C 0.088 174.767 174.900 -0.367 0.000 1.059 179 G CA -0.080 44.860 45.100 -0.268 0.000 0.982 179 G HN 0.615 nan 8.290 nan 0.000 0.505 180 F N -0.747 119.215 119.950 0.020 0.000 2.654 180 F HA 0.286 4.811 4.527 -0.004 0.000 0.303 180 F C 2.116 177.941 175.800 0.042 0.000 1.099 180 F CA 0.141 58.154 58.000 0.022 0.000 1.270 180 F CB 0.468 39.487 39.000 0.033 0.000 1.024 180 F HN 0.276 nan 8.300 nan 0.000 0.548 181 K N 0.934 121.436 120.400 0.170 0.000 1.987 181 K HA -0.222 4.096 4.320 -0.003 0.000 0.216 181 K C 1.860 178.549 176.600 0.148 0.000 1.051 181 K CA 2.067 58.453 56.287 0.165 0.000 0.942 181 K CB 0.031 32.538 32.500 0.013 0.000 0.722 181 K HN 0.076 nan 8.250 nan 0.000 0.444 182 E N 0.808 121.005 120.200 -0.004 0.000 2.049 182 E HA -0.242 4.106 4.350 -0.003 0.000 0.198 182 E C 2.178 178.731 176.600 -0.078 0.000 1.007 182 E CA 1.601 57.965 56.400 -0.060 0.000 0.809 182 E CB -0.497 29.140 29.700 -0.106 0.000 0.749 182 E HN 0.393 nan 8.360 nan 0.000 0.450 183 Q N 0.621 120.351 119.800 -0.118 0.000 2.062 183 Q HA -0.149 4.189 4.340 -0.003 0.000 0.209 183 Q C 2.405 178.336 176.000 -0.116 0.000 0.996 183 Q CA 1.506 57.150 55.803 -0.265 0.000 0.859 183 Q CB -0.490 28.257 28.738 0.015 0.000 0.920 183 Q HN 0.342 nan 8.270 nan 0.000 0.415 184 I N -0.907 119.711 120.570 0.080 0.000 2.127 184 I HA -0.319 3.850 4.170 -0.003 0.000 0.241 184 I C 1.826 178.018 176.117 0.126 0.000 1.075 184 I CA 1.291 62.651 61.300 0.100 0.000 1.334 184 I CB -0.322 37.805 38.000 0.212 0.000 1.040 184 I HN 0.229 nan 8.210 nan 0.000 0.405 185 Y N 1.367 121.718 120.300 0.084 0.000 2.114 185 Y HA -0.330 4.218 4.550 -0.003 0.000 0.282 185 Y C 2.843 178.773 175.900 0.050 0.000 1.165 185 Y CA 1.479 59.650 58.100 0.119 0.000 1.148 185 Y CB -0.699 37.880 38.460 0.197 0.000 0.972 185 Y HN 0.233 nan 8.280 nan 0.000 0.504 186 Q N -0.198 119.666 119.800 0.107 0.000 2.014 186 Q HA -0.228 4.110 4.340 -0.003 0.000 0.207 186 Q C 2.421 178.447 176.000 0.044 0.000 0.993 186 Q CA 1.984 57.810 55.803 0.039 0.000 0.850 186 Q CB -1.008 27.590 28.738 -0.232 0.000 0.916 186 Q HN 0.476 nan 8.270 nan 0.000 0.417 187 I N 0.420 120.961 120.570 -0.050 0.000 2.143 187 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 187 I C 2.257 178.170 176.117 -0.340 0.000 1.068 187 I CA 1.502 62.672 61.300 -0.217 0.000 1.326 187 I CB -0.565 37.184 38.000 -0.420 0.000 1.028 187 I HN 0.087 nan 8.210 nan 0.000 0.412 188 F N 0.334 120.085 119.950 -0.332 0.000 2.087 188 F HA -0.346 4.179 4.527 -0.003 0.000 0.299 188 F C 2.775 178.483 175.800 -0.154 0.000 1.100 188 F CA 2.033 59.820 58.000 -0.355 0.000 1.226 188 F CB -0.973 37.502 39.000 -0.874 0.000 0.983 188 F HN 0.228 nan 8.300 nan 0.000 0.479 189 T N -2.177 112.448 114.554 0.119 0.000 3.085 189 T HA -0.007 4.341 4.350 -0.003 0.000 0.263 189 T C 1.539 176.268 174.700 0.049 0.000 1.127 189 T CA 0.669 62.843 62.100 0.123 0.000 1.103 189 T CB -0.465 68.496 68.868 0.156 0.000 0.921 189 T HN 0.289 nan 8.240 nan 0.000 0.510 190 L N -0.015 121.204 121.223 -0.007 0.000 2.567 190 L HA 0.438 4.776 4.340 -0.003 0.000 0.225 190 L C 0.657 177.464 176.870 -0.105 0.000 1.119 190 L CA -0.031 54.778 54.840 -0.051 0.000 0.871 190 L CB -0.061 41.964 42.059 -0.058 0.000 1.036 190 L HN 0.234 nan 8.230 nan 0.000 0.459 191 L N -0.359 120.796 121.223 -0.113 0.000 2.387 191 L HA 0.406 4.745 4.340 -0.003 0.000 0.266 191 L C -2.117 174.727 176.870 -0.043 0.000 1.059 191 L CA -2.158 52.612 54.840 -0.118 0.000 0.801 191 L CB 0.480 42.426 42.059 -0.190 0.000 1.223 191 L HN -0.269 nan 8.230 nan 0.000 0.456 192 P HA 0.012 nan 4.420 nan 0.000 0.263 192 P C -1.965 175.350 177.300 0.026 0.000 1.195 192 P CA -0.834 62.264 63.100 -0.004 0.000 0.762 192 P CB 0.027 31.724 31.700 -0.004 0.000 0.799 193 P HA -0.178 nan 4.420 nan 0.000 0.222 193 P C 0.805 178.141 177.300 0.061 0.000 1.142 193 P CA 1.645 64.780 63.100 0.058 0.000 0.788 193 P CB -0.428 31.298 31.700 0.043 0.000 0.767 194 T N -5.341 109.240 114.554 0.044 0.000 3.122 194 T HA 0.091 4.439 4.350 -0.003 0.000 0.250 194 T C 0.645 175.375 174.700 0.051 0.000 1.067 194 T CA -0.219 61.905 62.100 0.040 0.000 0.966 194 T CB -1.156 67.726 68.868 0.023 0.000 1.002 194 T HN -0.080 nan 8.240 nan 0.000 0.542 195 T N 3.613 118.208 114.554 0.069 0.000 2.829 195 T HA 0.063 4.411 4.350 -0.003 0.000 0.293 195 T C 0.129 174.899 174.700 0.116 0.000 0.970 195 T CA -0.078 62.074 62.100 0.086 0.000 1.168 195 T CB 0.635 69.555 68.868 0.088 0.000 0.911 195 T HN 0.523 nan 8.240 nan 0.000 0.535 196 Q N 3.242 123.096 119.800 0.091 0.000 2.311 196 Q HA 0.231 4.569 4.340 -0.003 0.000 0.272 196 Q C -1.094 174.972 176.000 0.110 0.000 1.012 196 Q CA -0.237 55.616 55.803 0.082 0.000 0.891 196 Q CB 0.504 29.272 28.738 0.049 0.000 1.201 196 Q HN 0.430 nan 8.270 nan 0.000 0.391 197 V N 5.259 125.236 119.914 0.104 0.000 2.384 197 V HA 0.333 4.451 4.120 -0.003 0.000 0.287 197 V C -0.480 175.614 176.094 -0.000 0.000 1.020 197 V CA -0.691 61.661 62.300 0.087 0.000 0.850 197 V CB 1.693 33.638 31.823 0.202 0.000 0.987 197 V HN 0.610 nan 8.190 nan 0.000 0.436 198 V N 6.735 126.595 119.914 -0.090 0.000 2.409 198 V HA 0.518 4.636 4.120 -0.003 0.000 0.291 198 V C -0.392 175.590 176.094 -0.187 0.000 1.020 198 V CA -0.478 61.758 62.300 -0.106 0.000 0.848 198 V CB 1.717 33.489 31.823 -0.086 0.000 0.990 198 V HN 0.712 nan 8.190 nan 0.000 0.430 199 L N 6.391 127.541 121.223 -0.120 0.000 2.349 199 L HA 0.718 5.056 4.340 -0.003 0.000 0.278 199 L C -1.456 175.367 176.870 -0.078 0.000 0.996 199 L CA -0.418 54.345 54.840 -0.127 0.000 0.825 199 L CB 1.555 43.572 42.059 -0.069 0.000 1.243 199 L HN 0.507 nan 8.230 nan 0.000 0.412 200 L N 4.234 125.403 121.223 -0.089 0.000 2.346 200 L HA 0.790 5.128 4.340 -0.003 0.000 0.274 200 L C -0.275 176.585 176.870 -0.017 0.000 1.007 200 L CA -0.229 54.595 54.840 -0.028 0.000 0.818 200 L CB 1.963 44.031 42.059 0.014 0.000 1.284 200 L HN 0.546 nan 8.230 nan 0.000 0.424 201 S N 0.005 115.709 115.700 0.007 0.000 2.560 201 S HA 0.640 5.108 4.470 -0.003 0.000 0.283 201 S C 0.406 175.019 174.600 0.023 0.000 1.141 201 S CA 0.117 58.325 58.200 0.015 0.000 0.902 201 S CB 1.420 64.629 63.200 0.014 0.000 1.104 201 S HN 0.777 nan 8.310 nan 0.000 0.454 202 A N 2.718 125.555 122.820 0.027 0.000 1.930 202 A HA 0.223 4.541 4.320 -0.003 0.000 0.217 202 A C 1.183 178.782 177.584 0.026 0.000 1.175 202 A CA 1.848 53.902 52.037 0.028 0.000 0.627 202 A CB -0.817 18.201 19.000 0.030 0.000 0.815 202 A HN 1.230 nan 8.150 nan 0.000 0.443 203 T N -3.727 110.843 114.554 0.026 0.000 2.912 203 T HA 0.656 5.004 4.350 -0.003 0.000 0.288 203 T C -0.370 174.346 174.700 0.026 0.000 1.030 203 T CA -0.747 61.368 62.100 0.025 0.000 1.020 203 T CB 1.426 70.309 68.868 0.026 0.000 1.056 203 T HN -0.038 nan 8.240 nan 0.000 0.480 204 M N 2.369 121.984 119.600 0.024 0.000 2.634 204 M HA 0.361 4.839 4.480 -0.003 0.000 0.211 204 M C -2.691 173.625 176.300 0.026 0.000 1.019 204 M CA -2.398 52.917 55.300 0.025 0.000 0.834 204 M CB 0.001 32.613 32.600 0.020 0.000 1.376 204 M HN 0.487 nan 8.290 nan 0.000 0.465 205 P HA 0.271 nan 4.420 nan 0.000 0.277 205 P C 0.875 178.195 177.300 0.033 0.000 1.271 205 P CA -0.276 62.842 63.100 0.030 0.000 0.795 205 P CB 0.776 32.496 31.700 0.033 0.000 1.101 206 N N 0.467 119.184 118.700 0.030 0.000 2.060 206 N HA -0.238 4.500 4.740 -0.003 0.000 0.195 206 N C 1.063 176.601 175.510 0.047 0.000 1.028 206 N CA 2.110 55.178 53.050 0.031 0.000 0.861 206 N CB -0.760 37.742 38.487 0.024 0.000 1.029 206 N HN 0.268 nan 8.380 nan 0.000 0.428 207 D N -0.471 119.963 120.400 0.055 0.000 2.106 207 D HA -0.133 4.506 4.640 -0.003 0.000 0.191 207 D C 2.075 178.440 176.300 0.109 0.000 0.997 207 D CA 1.426 55.476 54.000 0.085 0.000 0.834 207 D CB -0.580 40.268 40.800 0.080 0.000 0.956 207 D HN 0.167 nan 8.370 nan 0.000 0.448 208 V N 0.858 120.824 119.914 0.086 0.000 2.343 208 V HA -0.191 3.927 4.120 -0.003 0.000 0.247 208 V C 2.622 178.756 176.094 0.067 0.000 1.051 208 V CA 1.049 63.399 62.300 0.083 0.000 1.036 208 V CB -0.447 31.411 31.823 0.059 0.000 0.654 208 V HN 0.223 nan 8.190 nan 0.000 0.451 209 L N -0.372 120.880 121.223 0.048 0.000 2.131 209 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 209 L C 2.571 179.453 176.870 0.021 0.000 1.092 209 L CA 1.478 56.335 54.840 0.028 0.000 0.759 209 L CB -0.626 41.445 42.059 0.019 0.000 0.903 209 L HN 0.423 nan 8.230 nan 0.000 0.435 210 E N -0.206 120.021 120.200 0.045 0.000 2.051 210 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 210 E C 2.282 178.891 176.600 0.015 0.000 0.991 210 E CA 1.421 57.847 56.400 0.044 0.000 0.799 210 E CB -0.109 29.654 29.700 0.106 0.000 0.748 210 E HN 0.261 nan 8.360 nan 0.000 0.449 211 V N 1.228 121.193 119.914 0.085 0.000 2.287 211 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 211 V C 2.350 178.434 176.094 -0.018 0.000 1.053 211 V CA 2.219 64.558 62.300 0.066 0.000 1.027 211 V CB -0.871 31.044 31.823 0.153 0.000 0.646 211 V HN 0.349 nan 8.190 nan 0.000 0.447 212 T N -0.133 114.421 114.554 -0.000 0.000 2.607 212 T HA -0.257 4.091 4.350 -0.003 0.000 0.267 212 T C 1.956 176.615 174.700 -0.069 0.000 1.049 212 T CA 2.439 64.528 62.100 -0.019 0.000 1.162 212 T CB -0.535 68.330 68.868 -0.004 0.000 0.863 212 T HN 0.596 nan 8.240 nan 0.000 0.424 213 T N 1.401 115.905 114.554 -0.083 0.000 2.684 213 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 213 T C 2.000 176.581 174.700 -0.198 0.000 1.036 213 T CA 1.559 63.594 62.100 -0.109 0.000 1.148 213 T CB -0.199 68.616 68.868 -0.088 0.000 0.863 213 T HN 0.413 nan 8.240 nan 0.000 0.436 214 K N 0.000 120.199 120.400 -0.335 0.000 2.062 214 K HA 0.033 4.351 4.320 -0.003 0.000 0.205 214 K C 1.389 177.544 176.600 -0.742 0.000 1.051 214 K CA 1.236 57.151 56.287 -0.620 0.000 0.941 214 K CB -0.100 31.820 32.500 -0.967 0.000 0.719 214 K HN 0.376 nan 8.250 nan 0.000 0.440 215 F N -0.047 119.664 119.950 -0.398 0.000 2.704 215 F HA 0.317 4.843 4.527 -0.003 0.000 0.304 215 F C 0.554 176.202 175.800 -0.254 0.000 1.094 215 F CA -0.562 57.125 58.000 -0.522 0.000 1.275 215 F CB 0.574 38.751 39.000 -1.371 0.000 1.073 215 F HN -0.147 nan 8.300 nan 0.000 0.586 216 M N 0.662 120.238 119.600 -0.039 0.000 2.456 216 M HA 0.371 4.849 4.480 -0.003 0.000 0.324 216 M C -0.337 175.960 176.300 -0.006 0.000 1.124 216 M CA -0.573 54.734 55.300 0.011 0.000 0.959 216 M CB 2.621 35.230 32.600 0.015 0.000 1.692 216 M HN -0.134 nan 8.290 nan 0.000 0.444 217 R N 2.530 123.040 120.500 0.017 0.000 2.265 217 R HA 0.205 4.543 4.340 -0.003 0.000 0.328 217 R C -0.293 176.020 176.300 0.022 0.000 0.969 217 R CA -0.269 55.838 56.100 0.011 0.000 0.832 217 R CB 0.521 30.831 30.300 0.016 0.000 1.139 217 R HN 0.814 nan 8.270 nan 0.000 0.457 218 N N 3.555 122.266 118.700 0.017 0.000 2.689 218 N HA -0.126 4.612 4.740 -0.003 0.000 0.263 218 N C -2.524 173.011 175.510 0.042 0.000 0.987 218 N CA 0.350 53.418 53.050 0.031 0.000 0.782 218 N CB -0.329 38.184 38.487 0.043 0.000 0.903 218 N HN 0.513 nan 8.380 nan 0.000 0.547 219 P HA 0.075 nan 4.420 nan 0.000 0.271 219 P C -0.245 177.051 177.300 -0.007 0.000 1.216 219 P CA -0.439 62.669 63.100 0.013 0.000 0.776 219 P CB 0.696 32.397 31.700 0.003 0.000 0.881 220 V N 5.143 125.022 119.914 -0.057 0.000 2.409 220 V HA 0.009 4.127 4.120 -0.003 0.000 0.270 220 V C 1.051 177.098 176.094 -0.077 0.000 1.019 220 V CA 0.337 62.555 62.300 -0.137 0.000 1.066 220 V CB -0.972 30.602 31.823 -0.417 0.000 1.021 220 V HN 0.419 nan 8.190 nan 0.000 0.476 221 R N 6.041 126.529 120.500 -0.019 0.000 2.216 221 R HA 0.593 4.931 4.340 -0.003 0.000 0.332 221 R C -0.679 175.629 176.300 0.013 0.000 1.056 221 R CA -0.185 55.914 56.100 -0.002 0.000 0.901 221 R CB 0.878 31.184 30.300 0.010 0.000 1.039 221 R HN 0.590 nan 8.270 nan 0.000 0.456 222 I N 4.089 124.662 120.570 0.004 0.000 2.509 222 I HA 0.306 4.474 4.170 -0.003 0.000 0.293 222 I C -1.035 175.089 176.117 0.013 0.000 1.020 222 I CA -1.180 60.129 61.300 0.016 0.000 1.088 222 I CB 2.044 40.050 38.000 0.010 0.000 1.267 222 I HN 0.327 nan 8.210 nan 0.000 0.430 223 L N 8.338 129.571 121.223 0.016 0.000 2.372 223 L HA 0.514 4.852 4.340 -0.003 0.000 0.273 223 L C -0.685 176.193 176.870 0.013 0.000 0.989 223 L CA -0.577 54.272 54.840 0.014 0.000 0.841 223 L CB 1.702 43.770 42.059 0.015 0.000 1.225 223 L HN 0.382 nan 8.230 nan 0.000 0.414 224 V N 2.513 122.434 119.914 0.012 0.000 2.334 224 V HA 0.529 4.647 4.120 -0.003 0.000 0.267 224 V C 0.084 176.187 176.094 0.015 0.000 1.040 224 V CA -0.714 61.592 62.300 0.010 0.000 0.866 224 V CB 0.287 32.113 31.823 0.006 0.000 1.019 224 V HN 0.740 nan 8.190 nan 0.000 0.468 225 K N 4.636 125.045 120.400 0.016 0.000 2.298 225 K HA 0.296 4.614 4.320 -0.003 0.000 0.280 225 K C 0.198 176.812 176.600 0.023 0.000 1.032 225 K CA -0.575 55.724 56.287 0.020 0.000 0.958 225 K CB 1.052 33.563 32.500 0.020 0.000 0.978 225 K HN 0.917 nan 8.250 nan 0.000 0.472 226 K N 1.571 121.988 120.400 0.028 0.000 2.489 226 K HA -0.036 4.282 4.320 -0.003 0.000 0.278 226 K C -0.389 176.231 176.600 0.034 0.000 1.000 226 K CA -0.296 56.011 56.287 0.033 0.000 1.012 226 K CB 0.425 32.949 32.500 0.039 0.000 0.903 226 K HN 0.385 nan 8.250 nan 0.000 0.485 227 D N 2.491 122.911 120.400 0.033 0.000 2.390 227 D HA -0.043 4.595 4.640 -0.003 0.000 0.249 227 D C -0.477 175.845 176.300 0.037 0.000 1.144 227 D CA -0.083 53.936 54.000 0.032 0.000 0.880 227 D CB 0.785 41.603 40.800 0.029 0.000 1.182 227 D HN 0.609 nan 8.370 nan 0.000 0.451 228 E N 2.916 123.137 120.200 0.034 0.000 2.392 228 E HA 0.135 4.483 4.350 -0.003 0.000 0.264 228 E C -0.411 176.208 176.600 0.031 0.000 1.024 228 E CA -0.412 56.010 56.400 0.037 0.000 0.903 228 E CB 0.579 30.299 29.700 0.032 0.000 0.963 228 E HN 0.451 nan 8.360 nan 0.000 0.432 229 L N 3.352 124.593 121.223 0.030 0.000 2.357 229 L HA 0.416 4.755 4.340 -0.003 0.000 0.273 229 L C 0.393 177.266 176.870 0.006 0.000 1.080 229 L CA -0.471 54.376 54.840 0.011 0.000 0.803 229 L CB 1.464 43.520 42.059 -0.006 0.000 1.174 229 L HN 0.697 nan 8.230 nan 0.000 0.443 230 T N -1.491 113.058 114.554 -0.009 0.000 2.841 230 T HA 0.458 4.806 4.350 -0.003 0.000 0.296 230 T C 0.188 174.863 174.700 -0.041 0.000 1.166 230 T CA -0.873 61.223 62.100 -0.007 0.000 1.007 230 T CB 1.649 70.520 68.868 0.006 0.000 1.253 230 T HN 0.221 nan 8.240 nan 0.000 0.511 231 L N 0.110 121.312 121.223 -0.036 0.000 2.616 231 L HA 0.323 4.662 4.340 -0.003 0.000 0.229 231 L C 2.085 178.932 176.870 -0.038 0.000 1.110 231 L CA 0.623 55.425 54.840 -0.062 0.000 0.884 231 L CB -1.284 40.738 42.059 -0.061 0.000 1.115 231 L HN 0.814 nan 8.230 nan 0.000 0.481 232 E N 0.515 120.704 120.200 -0.018 0.000 2.333 232 E HA -0.109 4.239 4.350 -0.003 0.000 0.198 232 E C 1.996 178.587 176.600 -0.016 0.000 1.007 232 E CA 0.941 57.334 56.400 -0.012 0.000 0.845 232 E CB 0.081 29.780 29.700 -0.001 0.000 0.766 232 E HN 0.507 nan 8.360 nan 0.000 0.507 233 G N 1.303 110.092 108.800 -0.020 0.000 2.603 233 G HA2 0.082 4.040 3.960 -0.003 0.000 0.214 233 G HA3 0.082 4.040 3.960 -0.003 0.000 0.214 233 G C 0.681 175.568 174.900 -0.021 0.000 1.140 233 G CA 0.049 45.140 45.100 -0.015 0.000 0.800 233 G HN 0.171 nan 8.290 nan 0.000 0.533 234 I N -3.055 117.492 120.570 -0.039 0.000 2.603 234 I HA 0.621 4.789 4.170 -0.003 0.000 0.300 234 I C -0.561 175.507 176.117 -0.082 0.000 1.017 234 I CA -1.979 59.293 61.300 -0.047 0.000 1.098 234 I CB 2.216 40.183 38.000 -0.054 0.000 1.279 234 I HN -0.284 nan 8.210 nan 0.000 0.437 235 K N 4.452 124.792 120.400 -0.100 0.000 2.253 235 K HA 0.371 4.689 4.320 -0.003 0.000 0.277 235 K C -0.884 175.479 176.600 -0.395 0.000 1.053 235 K CA -0.498 55.647 56.287 -0.236 0.000 0.892 235 K CB 0.757 33.150 32.500 -0.178 0.000 1.102 235 K HN 0.838 nan 8.250 nan 0.000 0.469 236 Q N 3.845 123.367 119.800 -0.464 0.000 2.293 236 Q HA 0.409 4.747 4.340 -0.003 0.000 0.261 236 Q C -0.957 174.737 176.000 -0.510 0.000 0.960 236 Q CA -0.695 54.911 55.803 -0.330 0.000 0.882 236 Q CB 1.222 29.925 28.738 -0.059 0.000 1.275 236 Q HN 0.298 nan 8.270 nan 0.000 0.445 237 F N 0.872 120.901 119.950 0.132 0.000 2.712 237 F HA 0.686 5.211 4.527 -0.004 0.000 0.367 237 F C -0.506 175.436 175.800 0.236 0.000 1.132 237 F CA -1.124 56.953 58.000 0.129 0.000 1.066 237 F CB 1.387 40.406 39.000 0.030 0.000 1.416 237 F HN 0.658 nan 8.300 nan 0.000 0.515 238 Y N -2.135 118.343 120.300 0.296 0.000 2.638 238 Y HA 0.818 5.366 4.550 -0.003 0.000 0.335 238 Y C -2.121 173.851 175.900 0.120 0.000 1.155 238 Y CA -1.673 56.545 58.100 0.197 0.000 1.046 238 Y CB 1.323 39.862 38.460 0.133 0.000 1.303 238 Y HN 0.308 nan 8.280 nan 0.000 0.460 239 V N 2.643 122.655 119.914 0.163 0.000 2.488 239 V HA 0.246 4.364 4.120 -0.003 0.000 0.293 239 V C -0.718 175.376 176.094 -0.001 0.000 1.027 239 V CA -0.887 61.368 62.300 -0.074 0.000 0.862 239 V CB 1.354 33.035 31.823 -0.237 0.000 1.008 239 V HN 0.783 nan 8.190 nan 0.000 0.428 240 N N 3.782 122.517 118.700 0.059 0.000 2.454 240 N HA 0.007 4.745 4.740 -0.003 0.000 0.285 240 N C 1.149 176.625 175.510 -0.057 0.000 1.233 240 N CA 0.253 53.341 53.050 0.064 0.000 1.036 240 N CB 1.122 39.672 38.487 0.105 0.000 1.423 240 N HN 0.655 nan 8.380 nan 0.000 0.495 241 V N 0.261 120.115 119.914 -0.099 0.000 3.078 241 V HA -0.061 4.057 4.120 -0.003 0.000 0.265 241 V C 0.963 177.051 176.094 -0.009 0.000 1.122 241 V CA 1.220 63.450 62.300 -0.115 0.000 1.141 241 V CB -1.014 30.718 31.823 -0.150 0.000 0.735 241 V HN 0.724 nan 8.190 nan 0.000 0.498 242 E N -0.881 119.327 120.200 0.013 0.000 4.234 242 E HA -0.242 4.106 4.350 -0.003 0.000 0.187 242 E C 0.284 176.956 176.600 0.120 0.000 1.237 242 E CA 1.942 58.370 56.400 0.048 0.000 2.362 242 E CB -1.107 28.590 29.700 -0.005 0.000 1.813 242 E HN 0.726 nan 8.360 nan 0.000 0.402 243 E N 0.218 120.578 120.200 0.266 0.000 2.244 243 E HA 0.224 4.572 4.350 -0.003 0.000 0.266 243 E C 0.469 177.149 176.600 0.135 0.000 0.914 243 E CA -0.184 56.347 56.400 0.218 0.000 0.794 243 E CB 1.685 31.538 29.700 0.255 0.000 1.210 243 E HN 0.205 nan 8.360 nan 0.000 0.414 244 E N 1.929 122.151 120.200 0.036 0.000 2.118 244 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 244 E C 1.358 177.945 176.600 -0.022 0.000 0.992 244 E CA 2.092 58.501 56.400 0.016 0.000 0.804 244 E CB 0.022 29.733 29.700 0.018 0.000 0.741 244 E HN 0.619 nan 8.360 nan 0.000 0.458 245 E N -1.196 118.907 120.200 -0.162 0.000 2.401 245 E HA -0.215 4.133 4.350 -0.003 0.000 0.199 245 E C 1.094 177.530 176.600 -0.274 0.000 1.023 245 E CA 1.049 57.290 56.400 -0.265 0.000 0.859 245 E CB -0.418 29.020 29.700 -0.436 0.000 0.780 245 E HN 0.524 nan 8.360 nan 0.000 0.523 246 Y N 0.783 121.116 120.300 0.056 0.000 2.449 246 Y HA 0.239 4.787 4.550 -0.003 0.000 0.254 246 Y C 1.958 177.885 175.900 0.045 0.000 1.140 246 Y CA -0.366 57.761 58.100 0.044 0.000 1.272 246 Y CB 0.401 38.856 38.460 -0.008 0.000 1.114 246 Y HN -0.118 nan 8.280 nan 0.000 0.525 247 K N 0.074 120.569 120.400 0.159 0.000 2.020 247 K HA -0.276 4.043 4.320 -0.003 0.000 0.212 247 K C 1.727 178.547 176.600 0.366 0.000 1.050 247 K CA 2.153 58.504 56.287 0.107 0.000 0.929 247 K CB -0.477 31.904 32.500 -0.199 0.000 0.714 247 K HN 0.321 nan 8.250 nan 0.000 0.443 248 Y N 2.091 122.609 120.300 0.365 0.000 2.224 248 Y HA -0.272 4.276 4.550 -0.004 0.000 0.289 248 Y C 2.392 178.463 175.900 0.285 0.000 1.146 248 Y CA 1.896 60.237 58.100 0.401 0.000 1.182 248 Y CB -0.166 38.462 38.460 0.279 0.000 0.983 248 Y HN 0.133 nan 8.280 nan 0.000 0.524 249 E N -0.248 120.121 120.200 0.282 0.000 2.049 249 E HA -0.245 4.103 4.350 -0.003 0.000 0.198 249 E C 2.156 178.802 176.600 0.077 0.000 1.007 249 E CA 2.374 58.876 56.400 0.171 0.000 0.809 249 E CB -0.855 28.977 29.700 0.220 0.000 0.749 249 E HN 0.520 nan 8.360 nan 0.000 0.450 250 C N 0.164 119.497 119.300 0.055 0.000 2.422 250 C HA -0.044 4.414 4.460 -0.003 0.000 0.279 250 C C 2.553 177.610 174.990 0.112 0.000 1.305 250 C CA 0.498 59.499 59.018 -0.029 0.000 1.757 250 C CB -1.202 26.345 27.740 -0.322 0.000 1.962 250 C HN 0.505 nan 8.230 nan 0.000 0.499 251 L N 2.166 123.539 121.223 0.250 0.000 1.994 251 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 251 L C 2.864 179.827 176.870 0.156 0.000 1.071 251 L CA 2.848 57.857 54.840 0.281 0.000 0.745 251 L CB -1.307 40.883 42.059 0.217 0.000 0.892 251 L HN 0.479 nan 8.230 nan 0.000 0.431 252 T N -3.855 110.684 114.554 -0.025 0.000 2.788 252 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 252 T C 1.618 176.426 174.700 0.180 0.000 1.044 252 T CA 1.364 63.522 62.100 0.096 0.000 1.139 252 T CB -0.707 68.155 68.868 -0.010 0.000 0.867 252 T HN 0.297 nan 8.240 nan 0.000 0.454 253 D N 0.882 121.345 120.400 0.105 0.000 2.219 253 D HA 0.049 4.687 4.640 -0.003 0.000 0.205 253 D C 1.840 178.188 176.300 0.080 0.000 0.970 253 D CA 0.295 54.344 54.000 0.082 0.000 0.851 253 D CB -0.405 40.417 40.800 0.036 0.000 0.943 253 D HN 0.254 nan 8.370 nan 0.000 0.488 254 L N -0.526 120.752 121.223 0.092 0.000 2.217 254 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 254 L C 1.384 178.237 176.870 -0.028 0.000 1.107 254 L CA 1.339 56.192 54.840 0.021 0.000 0.783 254 L CB -0.413 41.664 42.059 0.030 0.000 0.919 254 L HN 0.043 nan 8.230 nan 0.000 0.442 255 Y N -1.076 119.282 120.300 0.097 0.000 2.529 255 Y HA -0.039 4.510 4.550 -0.002 0.000 0.290 255 Y C 1.683 177.633 175.900 0.083 0.000 1.177 255 Y CA 0.478 58.654 58.100 0.125 0.000 1.305 255 Y CB -0.075 38.538 38.460 0.255 0.000 1.047 255 Y HN 0.247 nan 8.280 nan 0.000 0.522 256 D N -2.060 118.441 120.400 0.169 0.000 2.346 256 D HA -0.007 4.631 4.640 -0.003 0.000 0.206 256 D C 1.830 178.160 176.300 0.049 0.000 1.001 256 D CA 0.700 54.759 54.000 0.098 0.000 0.871 256 D CB 0.275 41.121 40.800 0.076 0.000 0.943 256 D HN 0.085 nan 8.370 nan 0.000 0.518 257 S N -0.092 115.623 115.700 0.025 0.000 2.452 257 S HA 0.172 4.640 4.470 -0.003 0.000 0.225 257 S C 0.794 175.382 174.600 -0.021 0.000 1.057 257 S CA 0.005 58.199 58.200 -0.010 0.000 0.949 257 S CB 0.510 63.690 63.200 -0.034 0.000 0.836 257 S HN 0.239 nan 8.310 nan 0.000 0.518 258 I N -0.886 119.662 120.570 -0.036 0.000 2.740 258 I HA 0.652 4.820 4.170 -0.003 0.000 0.303 258 I C -0.227 175.877 176.117 -0.022 0.000 1.044 258 I CA -1.038 60.237 61.300 -0.043 0.000 1.064 258 I CB 1.768 39.724 38.000 -0.074 0.000 1.249 258 I HN -0.119 nan 8.210 nan 0.000 0.433 259 S N 2.920 118.618 115.700 -0.003 0.000 2.513 259 S HA 0.730 5.198 4.470 -0.003 0.000 0.276 259 S C -0.610 174.004 174.600 0.024 0.000 1.254 259 S CA -0.370 57.847 58.200 0.028 0.000 1.053 259 S CB 0.485 63.700 63.200 0.026 0.000 0.958 259 S HN 0.560 nan 8.310 nan 0.000 0.491 260 V N 5.022 124.978 119.914 0.070 0.000 2.588 260 V HA 0.358 4.477 4.120 -0.003 0.000 0.304 260 V C 1.265 177.426 176.094 0.112 0.000 1.042 260 V CA -0.192 62.156 62.300 0.080 0.000 0.877 260 V CB 1.995 33.870 31.823 0.087 0.000 0.996 260 V HN 1.135 nan 8.190 nan 0.000 0.425 261 T N 2.328 116.926 114.554 0.073 0.000 2.684 261 T HA 0.165 4.513 4.350 -0.003 0.000 0.253 261 T C 0.476 175.213 174.700 0.062 0.000 1.057 261 T CA 0.514 62.644 62.100 0.051 0.000 1.162 261 T CB 0.126 69.006 68.868 0.019 0.000 0.868 261 T HN 0.567 nan 8.240 nan 0.000 0.409 262 Q N -0.067 119.775 119.800 0.069 0.000 2.416 262 Q HA 0.721 5.059 4.340 -0.003 0.000 0.281 262 Q C -1.726 174.381 176.000 0.179 0.000 1.067 262 Q CA -1.061 54.807 55.803 0.108 0.000 0.809 262 Q CB 2.655 31.368 28.738 -0.042 0.000 1.418 262 Q HN 0.671 nan 8.270 nan 0.000 0.411 263 A N 0.963 123.940 122.820 0.260 0.000 2.556 263 A HA 0.811 5.129 4.320 -0.003 0.000 0.294 263 A C -1.430 176.231 177.584 0.128 0.000 1.091 263 A CA -0.513 51.633 52.037 0.181 0.000 0.704 263 A CB 1.799 20.887 19.000 0.148 0.000 1.300 263 A HN 0.352 nan 8.150 nan 0.000 0.406 264 V N 2.288 122.204 119.914 0.004 0.000 2.444 264 V HA 0.423 4.541 4.120 -0.003 0.000 0.294 264 V C -0.532 175.403 176.094 -0.264 0.000 1.022 264 V CA -0.137 62.041 62.300 -0.203 0.000 0.850 264 V CB 1.180 32.853 31.823 -0.249 0.000 0.992 264 V HN 0.687 nan 8.190 nan 0.000 0.426 265 I N 4.840 125.204 120.570 -0.342 0.000 2.377 265 I HA 0.502 4.670 4.170 -0.003 0.000 0.293 265 I C -0.785 175.101 176.117 -0.385 0.000 0.987 265 I CA -0.285 60.858 61.300 -0.261 0.000 1.185 265 I CB 1.509 39.395 38.000 -0.190 0.000 1.341 265 I HN 0.393 nan 8.210 nan 0.000 0.455 266 F N 4.129 124.060 119.950 -0.032 0.000 2.443 266 F HA 0.542 5.068 4.527 -0.002 0.000 0.335 266 F C 0.114 175.936 175.800 0.036 0.000 1.104 266 F CA -0.324 57.673 58.000 -0.005 0.000 1.013 266 F CB 1.613 40.616 39.000 0.005 0.000 1.136 266 F HN 0.393 nan 8.300 nan 0.000 0.470 267 C N 2.020 121.458 119.300 0.231 0.000 2.889 267 C HA 0.314 4.772 4.460 -0.003 0.000 0.307 267 C C 1.131 176.216 174.990 0.159 0.000 1.251 267 C CA -0.894 58.232 59.018 0.179 0.000 1.593 267 C CB 1.980 29.779 27.740 0.098 0.000 2.104 267 C HN 0.826 nan 8.230 nan 0.000 0.476 268 N N 0.699 119.475 118.700 0.127 0.000 2.207 268 N HA -0.027 4.711 4.740 -0.003 0.000 0.182 268 N C 0.776 176.328 175.510 0.070 0.000 1.020 268 N CA 1.132 54.238 53.050 0.093 0.000 0.858 268 N CB -0.161 38.371 38.487 0.076 0.000 0.991 268 N HN 0.913 nan 8.380 nan 0.000 0.427 269 T N -2.337 112.250 114.554 0.055 0.000 2.945 269 T HA 0.362 4.710 4.350 -0.003 0.000 0.286 269 T C 1.073 175.770 174.700 -0.005 0.000 1.025 269 T CA -0.852 61.262 62.100 0.022 0.000 1.039 269 T CB 2.797 71.670 68.868 0.008 0.000 1.068 269 T HN -0.004 nan 8.240 nan 0.000 0.497 270 R N 0.569 121.040 120.500 -0.047 0.000 2.075 270 R HA -0.054 4.284 4.340 -0.003 0.000 0.232 270 R C 2.457 178.643 176.300 -0.190 0.000 1.126 270 R CA 1.087 57.097 56.100 -0.151 0.000 0.963 270 R CB -0.263 29.879 30.300 -0.264 0.000 0.858 270 R HN 0.816 nan 8.270 nan 0.000 0.435 271 R N 0.979 121.398 120.500 -0.134 0.000 2.094 271 R HA -0.206 4.132 4.340 -0.003 0.000 0.239 271 R C 2.296 178.543 176.300 -0.088 0.000 1.137 271 R CA 2.296 58.328 56.100 -0.114 0.000 0.943 271 R CB -0.205 30.052 30.300 -0.071 0.000 0.850 271 R HN 0.144 nan 8.270 nan 0.000 0.433 272 K N -0.169 120.201 120.400 -0.050 0.000 2.097 272 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 272 K C 1.887 178.438 176.600 -0.081 0.000 1.050 272 K CA 1.264 57.529 56.287 -0.035 0.000 0.938 272 K CB 0.081 32.600 32.500 0.033 0.000 0.718 272 K HN 0.081 nan 8.250 nan 0.000 0.442 273 V N 1.787 121.657 119.914 -0.074 0.000 2.332 273 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 273 V C 1.935 177.975 176.094 -0.090 0.000 1.055 273 V CA 2.068 64.321 62.300 -0.078 0.000 1.038 273 V CB -0.362 31.448 31.823 -0.021 0.000 0.651 273 V HN 0.409 nan 8.190 nan 0.000 0.450 274 E N -0.686 119.448 120.200 -0.110 0.000 2.158 274 E HA -0.161 4.188 4.350 -0.003 0.000 0.191 274 E C 2.227 178.773 176.600 -0.089 0.000 0.982 274 E CA 0.870 57.212 56.400 -0.097 0.000 0.823 274 E CB -0.026 29.585 29.700 -0.148 0.000 0.766 274 E HN 0.678 nan 8.360 nan 0.000 0.468 275 E N 0.714 120.854 120.200 -0.099 0.000 2.047 275 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 275 E C 2.091 178.614 176.600 -0.128 0.000 0.987 275 E CA 0.578 56.918 56.400 -0.100 0.000 0.799 275 E CB -0.031 29.618 29.700 -0.085 0.000 0.752 275 E HN 0.061 nan 8.360 nan 0.000 0.449 276 L N 1.150 122.278 121.223 -0.159 0.000 2.079 276 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 276 L C 2.183 178.973 176.870 -0.133 0.000 1.081 276 L CA 1.860 56.578 54.840 -0.204 0.000 0.752 276 L CB -0.713 41.123 42.059 -0.371 0.000 0.896 276 L HN 0.063 nan 8.230 nan 0.000 0.433 277 T N -0.996 113.491 114.554 -0.111 0.000 2.652 277 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 277 T C 1.769 176.448 174.700 -0.035 0.000 1.039 277 T CA 2.258 64.318 62.100 -0.067 0.000 1.153 277 T CB -0.590 68.252 68.868 -0.043 0.000 0.863 277 T HN 0.692 nan 8.240 nan 0.000 0.428 278 T N 0.751 115.278 114.554 -0.044 0.000 2.867 278 T HA -0.014 4.334 4.350 -0.003 0.000 0.268 278 T C 1.871 176.553 174.700 -0.031 0.000 1.057 278 T CA 0.907 62.989 62.100 -0.030 0.000 1.136 278 T CB -0.239 68.605 68.868 -0.040 0.000 0.874 278 T HN 0.336 nan 8.240 nan 0.000 0.466 279 K N 0.858 121.208 120.400 -0.083 0.000 2.026 279 K HA 0.088 4.406 4.320 -0.003 0.000 0.208 279 K C 2.339 178.978 176.600 0.066 0.000 1.048 279 K CA 1.288 57.493 56.287 -0.136 0.000 0.929 279 K CB -0.457 31.768 32.500 -0.459 0.000 0.713 279 K HN 0.336 nan 8.250 nan 0.000 0.439 280 L N 0.634 121.936 121.223 0.131 0.000 2.083 280 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 280 L C 2.474 179.526 176.870 0.305 0.000 1.083 280 L CA 1.173 56.157 54.840 0.240 0.000 0.752 280 L CB -0.339 41.697 42.059 -0.040 0.000 0.899 280 L HN 0.171 nan 8.230 nan 0.000 0.433 281 R N -0.193 120.399 120.500 0.153 0.000 2.115 281 R HA -0.115 4.223 4.340 -0.003 0.000 0.230 281 R C 1.964 178.322 176.300 0.096 0.000 1.111 281 R CA 1.137 57.307 56.100 0.117 0.000 0.976 281 R CB -0.431 29.905 30.300 0.060 0.000 0.870 281 R HN 0.418 nan 8.270 nan 0.000 0.445 282 N N 0.950 119.705 118.700 0.091 0.000 2.223 282 N HA -0.119 4.619 4.740 -0.003 0.000 0.185 282 N C 0.545 176.107 175.510 0.087 0.000 1.016 282 N CA 1.178 54.269 53.050 0.068 0.000 0.863 282 N CB -0.163 38.352 38.487 0.047 0.000 0.983 282 N HN 0.134 nan 8.380 nan 0.000 0.429 283 D N 0.644 121.142 120.400 0.164 0.000 2.370 283 D HA 0.084 4.722 4.640 -0.003 0.000 0.230 283 D C 0.097 176.369 176.300 -0.046 0.000 1.143 283 D CA 0.058 54.134 54.000 0.127 0.000 0.834 283 D CB 0.016 41.000 40.800 0.308 0.000 0.944 283 D HN 0.205 nan 8.370 nan 0.000 0.504 284 K N -0.785 119.606 120.400 -0.014 0.000 3.281 284 K HA -0.209 4.110 4.320 -0.003 0.000 0.295 284 K C -0.127 176.375 176.600 -0.164 0.000 1.233 284 K CA 0.296 56.529 56.287 -0.090 0.000 0.866 284 K CB -1.928 30.493 32.500 -0.132 0.000 1.265 284 K HN 0.183 nan 8.250 nan 0.000 0.482 285 F N 0.958 120.879 119.950 -0.048 0.000 2.450 285 F HA 0.093 4.618 4.527 -0.004 0.000 0.339 285 F C 1.436 177.210 175.800 -0.043 0.000 1.146 285 F CA 0.227 58.179 58.000 -0.080 0.000 1.267 285 F CB 0.897 39.831 39.000 -0.111 0.000 1.178 285 F HN -0.200 nan 8.300 nan 0.000 0.585 286 T N 2.880 117.539 114.554 0.175 0.000 2.821 286 T HA 0.501 4.849 4.350 -0.003 0.000 0.307 286 T C -0.695 174.079 174.700 0.124 0.000 1.034 286 T CA -0.620 61.547 62.100 0.111 0.000 0.953 286 T CB 0.402 69.312 68.868 0.070 0.000 0.968 286 T HN 0.473 nan 8.240 nan 0.000 0.462 287 V N 0.915 120.884 119.914 0.092 0.000 2.769 287 V HA 0.889 5.007 4.120 -0.003 0.000 0.312 287 V C -0.283 175.833 176.094 0.036 0.000 1.061 287 V CA -0.718 61.617 62.300 0.058 0.000 0.931 287 V CB 2.235 34.060 31.823 0.002 0.000 1.010 287 V HN 0.635 nan 8.190 nan 0.000 0.433 288 S N 2.469 118.172 115.700 0.005 0.000 2.501 288 S HA 0.911 5.379 4.470 -0.003 0.000 0.301 288 S C -0.090 174.445 174.600 -0.108 0.000 1.096 288 S CA -0.112 58.066 58.200 -0.037 0.000 1.063 288 S CB 1.543 64.727 63.200 -0.027 0.000 1.042 288 S HN 1.585 nan 8.310 nan 0.000 0.494 289 A N 3.000 125.778 122.820 -0.071 0.000 2.356 289 A HA 0.842 5.160 4.320 -0.003 0.000 0.310 289 A C -0.557 176.979 177.584 -0.079 0.000 1.075 289 A CA -0.832 51.175 52.037 -0.049 0.000 0.746 289 A CB 0.550 19.580 19.000 0.050 0.000 1.221 289 A HN 0.878 nan 8.150 nan 0.000 0.443 290 I N -0.004 120.508 120.570 -0.096 0.000 2.545 290 I HA 0.908 5.076 4.170 -0.003 0.000 0.292 290 I C -0.914 175.171 176.117 -0.054 0.000 1.040 290 I CA -0.992 60.187 61.300 -0.200 0.000 1.068 290 I CB 1.794 39.688 38.000 -0.177 0.000 1.251 290 I HN 0.767 nan 8.210 nan 0.000 0.424 291 Y N 1.533 121.814 120.300 -0.032 0.000 2.818 291 Y HA 0.583 5.131 4.550 -0.004 0.000 0.322 291 Y C 0.752 176.649 175.900 -0.006 0.000 1.323 291 Y CA -1.095 56.997 58.100 -0.014 0.000 1.090 291 Y CB 0.531 38.983 38.460 -0.014 0.000 1.328 291 Y HN 0.441 nan 8.280 nan 0.000 0.482 292 S N -0.061 115.764 115.700 0.208 0.000 2.368 292 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 292 S C 0.919 175.574 174.600 0.092 0.000 1.029 292 S CA 1.563 59.825 58.200 0.104 0.000 0.988 292 S CB -0.373 62.883 63.200 0.093 0.000 0.838 292 S HN 0.742 nan 8.310 nan 0.000 0.462 293 D N 1.280 121.799 120.400 0.199 0.000 2.351 293 D HA 0.028 4.666 4.640 -0.003 0.000 0.216 293 D C 0.343 176.685 176.300 0.071 0.000 0.968 293 D CA 0.377 54.468 54.000 0.152 0.000 0.899 293 D CB -0.308 40.617 40.800 0.210 0.000 0.907 293 D HN 0.347 nan 8.370 nan 0.000 0.514 294 L N 1.597 122.788 121.223 -0.053 0.000 2.380 294 L HA 0.186 4.524 4.340 -0.003 0.000 0.273 294 L C -2.001 174.819 176.870 -0.083 0.000 1.138 294 L CA -1.723 53.025 54.840 -0.154 0.000 0.832 294 L CB 0.405 42.227 42.059 -0.394 0.000 1.124 294 L HN -0.285 nan 8.230 nan 0.000 0.454 295 P HA -0.012 nan 4.420 nan 0.000 0.269 295 P C 0.032 177.307 177.300 -0.042 0.000 1.209 295 P CA -0.238 62.842 63.100 -0.033 0.000 0.776 295 P CB 0.650 32.337 31.700 -0.022 0.000 0.876 296 Q N 2.171 121.957 119.800 -0.025 0.000 2.152 296 Q HA -0.277 4.061 4.340 -0.003 0.000 0.206 296 Q C 1.789 177.777 176.000 -0.021 0.000 0.985 296 Q CA 2.003 57.793 55.803 -0.021 0.000 0.863 296 Q CB -0.557 28.178 28.738 -0.005 0.000 0.904 296 Q HN 0.374 nan 8.270 nan 0.000 0.422 297 Q N 0.041 119.832 119.800 -0.015 0.000 2.062 297 Q HA -0.252 4.086 4.340 -0.003 0.000 0.209 297 Q C 2.043 178.029 176.000 -0.024 0.000 0.996 297 Q CA 1.994 57.790 55.803 -0.012 0.000 0.859 297 Q CB -0.512 28.221 28.738 -0.008 0.000 0.920 297 Q HN 0.470 nan 8.270 nan 0.000 0.415 298 E N 1.057 121.233 120.200 -0.040 0.000 2.023 298 E HA -0.167 4.181 4.350 -0.003 0.000 0.196 298 E C 2.031 178.588 176.600 -0.071 0.000 1.003 298 E CA 1.504 57.869 56.400 -0.058 0.000 0.809 298 E CB -0.085 29.565 29.700 -0.084 0.000 0.755 298 E HN 0.283 nan 8.360 nan 0.000 0.449 299 R N 0.442 120.888 120.500 -0.090 0.000 2.112 299 R HA -0.180 4.158 4.340 -0.003 0.000 0.242 299 R C 2.113 178.383 176.300 -0.049 0.000 1.137 299 R CA 1.658 57.703 56.100 -0.091 0.000 0.944 299 R CB -0.663 29.585 30.300 -0.088 0.000 0.857 299 R HN 0.284 nan 8.270 nan 0.000 0.435 300 D N -0.122 120.261 120.400 -0.028 0.000 2.116 300 D HA -0.147 4.491 4.640 -0.003 0.000 0.193 300 D C 1.909 178.210 176.300 0.001 0.000 0.998 300 D CA 1.821 55.818 54.000 -0.005 0.000 0.836 300 D CB -0.489 40.313 40.800 0.003 0.000 0.951 300 D HN 0.251 nan 8.370 nan 0.000 0.449 301 T N 1.274 115.824 114.554 -0.006 0.000 2.737 301 T HA -0.087 4.261 4.350 -0.003 0.000 0.265 301 T C 1.992 176.697 174.700 0.008 0.000 1.038 301 T CA 0.434 62.534 62.100 0.001 0.000 1.144 301 T CB -0.089 68.775 68.868 -0.006 0.000 0.866 301 T HN 0.055 nan 8.240 nan 0.000 0.434 302 I N 1.547 122.111 120.570 -0.010 0.000 2.151 302 I HA -0.185 3.983 4.170 -0.003 0.000 0.243 302 I C 2.362 178.503 176.117 0.039 0.000 1.080 302 I CA 1.729 63.026 61.300 -0.005 0.000 1.339 302 I CB -1.092 36.872 38.000 -0.060 0.000 1.039 302 I HN 0.358 nan 8.210 nan 0.000 0.409 303 M N -0.281 119.334 119.600 0.025 0.000 2.254 303 M HA -0.165 4.313 4.480 -0.003 0.000 0.265 303 M C 2.278 178.659 176.300 0.134 0.000 1.066 303 M CA 1.239 56.584 55.300 0.075 0.000 1.123 303 M CB -0.364 32.254 32.600 0.029 0.000 1.388 303 M HN 0.163 nan 8.290 nan 0.000 0.425 304 K N 1.194 121.639 120.400 0.075 0.000 2.025 304 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 304 K C 1.607 178.238 176.600 0.051 0.000 1.049 304 K CA 1.523 57.842 56.287 0.053 0.000 0.933 304 K CB 0.029 32.544 32.500 0.025 0.000 0.714 304 K HN 0.329 nan 8.250 nan 0.000 0.438 305 E N -0.326 119.908 120.200 0.057 0.000 2.153 305 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 305 E C 1.798 178.440 176.600 0.070 0.000 0.988 305 E CA 1.060 57.487 56.400 0.045 0.000 0.811 305 E CB -0.157 29.567 29.700 0.041 0.000 0.746 305 E HN 0.336 nan 8.360 nan 0.000 0.466 306 F N 1.744 121.682 119.950 -0.021 0.000 2.113 306 F HA -0.074 4.450 4.527 -0.005 0.000 0.297 306 F C 1.991 177.783 175.800 -0.014 0.000 1.103 306 F CA 1.296 59.285 58.000 -0.018 0.000 1.248 306 F CB 0.093 39.078 39.000 -0.025 0.000 0.999 306 F HN -0.260 nan 8.300 nan 0.000 0.475 307 R N 0.088 120.588 120.500 -0.001 0.000 2.328 307 R HA -0.057 4.281 4.340 -0.003 0.000 0.207 307 R C 1.992 178.208 176.300 -0.139 0.000 1.056 307 R CA 0.989 57.026 56.100 -0.105 0.000 1.016 307 R CB -0.503 29.832 30.300 0.058 0.000 0.872 307 R HN 0.443 nan 8.270 nan 0.000 0.471 308 S N -1.720 113.907 115.700 -0.122 0.000 2.517 308 S HA 0.174 4.642 4.470 -0.003 0.000 0.214 308 S C 1.331 175.854 174.600 -0.127 0.000 0.991 308 S CA 0.314 58.452 58.200 -0.103 0.000 0.906 308 S CB 1.072 64.233 63.200 -0.065 0.000 0.789 308 S HN 0.397 nan 8.310 nan 0.000 0.513 309 G N 0.605 109.290 108.800 -0.191 0.000 2.184 309 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.206 309 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.206 309 G C 0.934 175.764 174.900 -0.117 0.000 0.995 309 G CA 0.302 45.295 45.100 -0.178 0.000 0.651 309 G HN 0.460 nan 8.290 nan 0.000 0.511 310 S N 0.139 115.791 115.700 -0.081 0.000 2.353 310 S HA 0.098 4.566 4.470 -0.003 0.000 0.222 310 S C 1.672 176.272 174.600 -0.000 0.000 1.035 310 S CA 1.652 59.836 58.200 -0.026 0.000 1.025 310 S CB -0.184 63.018 63.200 0.003 0.000 0.902 310 S HN 1.668 nan 8.310 nan 0.000 0.440 311 S N 0.038 115.758 115.700 0.032 0.000 2.664 311 S HA 0.591 5.059 4.470 -0.003 0.000 0.304 311 S C 0.103 174.748 174.600 0.074 0.000 1.099 311 S CA -1.015 57.251 58.200 0.110 0.000 1.003 311 S CB 1.772 65.110 63.200 0.229 0.000 1.092 311 S HN 0.267 nan 8.310 nan 0.000 0.525 312 R N -0.210 120.379 120.500 0.148 0.000 2.476 312 R HA 0.475 4.813 4.340 -0.003 0.000 0.276 312 R C -0.580 175.911 176.300 0.317 0.000 0.941 312 R CA 0.120 56.307 56.100 0.146 0.000 1.088 312 R CB 0.147 30.512 30.300 0.110 0.000 1.216 312 R HN 0.579 nan 8.270 nan 0.000 0.533 313 I N 1.449 122.237 120.570 0.363 0.000 2.607 313 I HA 0.258 4.426 4.170 -0.003 0.000 0.290 313 I C -1.580 174.561 176.117 0.041 0.000 1.129 313 I CA -1.256 60.179 61.300 0.225 0.000 1.042 313 I CB 2.690 40.724 38.000 0.056 0.000 1.242 313 I HN -0.151 nan 8.210 nan 0.000 0.421 314 L N 7.944 129.017 121.223 -0.249 0.000 2.342 314 L HA 0.609 4.947 4.340 -0.003 0.000 0.276 314 L C -1.247 175.372 176.870 -0.419 0.000 0.997 314 L CA -0.164 54.346 54.840 -0.550 0.000 0.838 314 L CB 1.216 42.525 42.059 -1.250 0.000 1.224 314 L HN 0.361 nan 8.230 nan 0.000 0.416 315 I N 4.114 124.501 120.570 -0.305 0.000 2.315 315 I HA 0.567 4.735 4.170 -0.003 0.000 0.291 315 I C 0.322 176.292 176.117 -0.245 0.000 1.006 315 I CA 0.300 61.435 61.300 -0.275 0.000 1.265 315 I CB 1.545 39.433 38.000 -0.188 0.000 1.387 315 I HN 0.666 nan 8.210 nan 0.000 0.475 316 S N 3.870 119.384 115.700 -0.310 0.000 2.548 316 S HA 0.730 5.198 4.470 -0.003 0.000 0.286 316 S C -0.102 174.526 174.600 0.046 0.000 1.098 316 S CA -0.605 57.496 58.200 -0.166 0.000 0.930 316 S CB 1.092 64.132 63.200 -0.266 0.000 1.070 316 S HN 0.712 nan 8.310 nan 0.000 0.480 317 T N 1.111 115.745 114.554 0.133 0.000 2.788 317 T HA 0.290 4.638 4.350 -0.003 0.000 0.287 317 T C 0.735 175.586 174.700 0.251 0.000 1.007 317 T CA -0.281 61.929 62.100 0.183 0.000 1.005 317 T CB 0.475 69.430 68.868 0.145 0.000 1.012 317 T HN 0.589 nan 8.240 nan 0.000 0.530 318 D N -0.346 120.164 120.400 0.183 0.000 2.183 318 D HA -0.037 4.601 4.640 -0.003 0.000 0.203 318 D C 1.914 178.254 176.300 0.067 0.000 0.969 318 D CA 0.533 54.598 54.000 0.108 0.000 0.842 318 D CB -0.353 40.479 40.800 0.053 0.000 0.957 318 D HN 0.425 nan 8.370 nan 0.000 0.484 319 L N 0.295 121.559 121.223 0.068 0.000 2.043 319 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 319 L C 1.554 178.442 176.870 0.030 0.000 1.075 319 L CA 1.183 56.046 54.840 0.037 0.000 0.752 319 L CB -0.793 41.292 42.059 0.044 0.000 0.891 319 L HN 0.183 nan 8.230 nan 0.000 0.432 320 L N -3.080 118.184 121.223 0.067 0.000 2.990 320 L HA 0.488 4.826 4.340 -0.003 0.000 0.231 320 L C 1.196 178.138 176.870 0.119 0.000 1.341 320 L CA -0.012 54.865 54.840 0.062 0.000 1.208 320 L CB -0.655 41.433 42.059 0.047 0.000 1.571 320 L HN 0.012 nan 8.230 nan 0.000 0.453 321 A N -0.241 122.627 122.820 0.081 0.000 2.252 321 A HA 0.231 4.549 4.320 -0.003 0.000 0.213 321 A C 2.226 179.823 177.584 0.022 0.000 1.188 321 A CA -0.037 52.050 52.037 0.084 0.000 0.863 321 A CB 0.098 19.053 19.000 -0.075 0.000 0.893 321 A HN 0.444 nan 8.150 nan 0.000 0.495 322 R N 0.008 120.467 120.500 -0.069 0.000 2.052 322 R HA 0.101 4.439 4.340 -0.003 0.000 0.224 322 R C 1.870 178.154 176.300 -0.026 0.000 1.149 322 R CA 1.368 57.388 56.100 -0.133 0.000 0.962 322 R CB -0.830 29.343 30.300 -0.213 0.000 0.856 322 R HN 0.328 nan 8.270 nan 0.000 0.433 323 G N 0.292 109.086 108.800 -0.011 0.000 3.474 323 G HA2 0.198 4.156 3.960 -0.003 0.000 0.269 323 G HA3 0.198 4.156 3.960 -0.003 0.000 0.269 323 G C -0.131 174.787 174.900 0.030 0.000 1.339 323 G CA -0.202 44.905 45.100 0.011 0.000 1.258 323 G HN 0.128 nan 8.290 nan 0.000 0.560 324 I N -0.674 119.926 120.570 0.050 0.000 2.648 324 I HA 0.400 4.568 4.170 -0.003 0.000 0.304 324 I C -1.273 174.889 176.117 0.074 0.000 1.009 324 I CA -1.130 60.210 61.300 0.067 0.000 1.114 324 I CB 2.506 40.576 38.000 0.115 0.000 1.293 324 I HN -0.093 nan 8.210 nan 0.000 0.449 325 D N 4.856 125.299 120.400 0.071 0.000 2.303 325 D HA 0.264 4.902 4.640 -0.003 0.000 0.236 325 D C -0.522 175.833 176.300 0.091 0.000 1.068 325 D CA -0.309 53.737 54.000 0.077 0.000 0.830 325 D CB 1.601 42.446 40.800 0.075 0.000 1.109 325 D HN 0.209 nan 8.370 nan 0.000 0.496 326 V N 3.233 123.199 119.914 0.087 0.000 2.125 326 V HA 0.261 4.379 4.120 -0.003 0.000 0.263 326 V C 0.786 176.928 176.094 0.079 0.000 1.365 326 V CA -0.642 61.711 62.300 0.088 0.000 1.276 326 V CB -0.738 31.130 31.823 0.075 0.000 1.350 326 V HN 0.571 nan 8.190 nan 0.000 0.487 327 Q N 1.708 121.563 119.800 0.091 0.000 2.577 327 Q HA 0.190 4.528 4.340 -0.003 0.000 0.183 327 Q C 0.635 176.674 176.000 0.065 0.000 1.167 327 Q CA -0.204 55.645 55.803 0.076 0.000 1.234 327 Q CB 0.140 28.927 28.738 0.080 0.000 1.569 327 Q HN 0.431 nan 8.270 nan 0.000 0.656 328 Q N -0.009 119.821 119.800 0.051 0.000 2.452 328 Q HA 0.122 4.460 4.340 -0.003 0.000 0.214 328 Q C -0.433 175.594 176.000 0.045 0.000 0.966 328 Q CA 0.003 55.830 55.803 0.040 0.000 0.964 328 Q CB -0.287 28.466 28.738 0.025 0.000 0.992 328 Q HN 0.355 nan 8.270 nan 0.000 0.517 329 V N 2.280 122.236 119.914 0.070 0.000 2.475 329 V HA -0.116 4.002 4.120 -0.003 0.000 0.292 329 V C 1.730 177.866 176.094 0.071 0.000 1.003 329 V CA 0.841 63.194 62.300 0.088 0.000 1.120 329 V CB 0.579 32.491 31.823 0.149 0.000 0.937 329 V HN 0.414 nan 8.190 nan 0.000 0.476 330 S N 4.924 120.660 115.700 0.060 0.000 2.406 330 S HA 0.024 4.492 4.470 -0.003 0.000 0.228 330 S C 0.378 175.012 174.600 0.056 0.000 1.020 330 S CA 0.372 58.602 58.200 0.051 0.000 0.965 330 S CB -0.049 63.176 63.200 0.042 0.000 0.798 330 S HN 0.498 nan 8.310 nan 0.000 0.488 331 L N 1.600 122.860 121.223 0.062 0.000 2.362 331 L HA 0.731 5.069 4.340 -0.003 0.000 0.275 331 L C -1.361 175.546 176.870 0.063 0.000 0.998 331 L CA -0.759 54.115 54.840 0.057 0.000 0.820 331 L CB 2.188 44.265 42.059 0.029 0.000 1.270 331 L HN 0.044 nan 8.230 nan 0.000 0.415 332 V N 6.444 126.398 119.914 0.067 0.000 2.531 332 V HA 0.528 4.646 4.120 -0.003 0.000 0.301 332 V C -0.320 175.821 176.094 0.079 0.000 1.034 332 V CA -0.386 61.962 62.300 0.080 0.000 0.865 332 V CB 1.820 33.712 31.823 0.115 0.000 0.995 332 V HN 0.609 nan 8.190 nan 0.000 0.424 333 I N 4.224 124.825 120.570 0.052 0.000 2.410 333 I HA 0.417 4.585 4.170 -0.003 0.000 0.286 333 I C -0.277 175.858 176.117 0.031 0.000 1.009 333 I CA -0.567 60.728 61.300 -0.007 0.000 1.111 333 I CB 1.786 39.707 38.000 -0.131 0.000 1.262 333 I HN 0.475 nan 8.210 nan 0.000 0.443 334 N N 5.672 124.412 118.700 0.067 0.000 2.968 334 N HA 0.036 4.774 4.740 -0.003 0.000 0.271 334 N C 0.733 176.260 175.510 0.029 0.000 1.174 334 N CA -0.043 53.086 53.050 0.131 0.000 1.096 334 N CB -0.035 38.559 38.487 0.178 0.000 1.403 334 N HN 0.526 nan 8.380 nan 0.000 0.522 335 Y N 0.798 120.992 120.300 -0.177 0.000 2.139 335 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 335 Y C 0.259 176.185 175.900 0.043 0.000 1.179 335 Y CA 1.589 59.557 58.100 -0.220 0.000 1.161 335 Y CB 0.357 38.734 38.460 -0.138 0.000 0.970 335 Y HN 0.288 nan 8.280 nan 0.000 0.511 336 D N -0.682 119.848 120.400 0.215 0.000 2.299 336 D HA 0.277 4.915 4.640 -0.003 0.000 0.243 336 D C -1.467 174.914 176.300 0.135 0.000 0.982 336 D CA -0.515 53.582 54.000 0.161 0.000 0.924 336 D CB 1.785 42.692 40.800 0.179 0.000 1.238 336 D HN -0.086 nan 8.370 nan 0.000 0.484 337 L N 3.054 124.339 121.223 0.103 0.000 2.257 337 L HA 0.332 4.670 4.340 -0.003 0.000 0.290 337 L C -2.192 174.716 176.870 0.062 0.000 1.044 337 L CA -1.869 53.022 54.840 0.084 0.000 0.810 337 L CB 0.985 43.075 42.059 0.052 0.000 1.193 337 L HN 0.094 nan 8.230 nan 0.000 0.425 338 P HA -0.059 nan 4.420 nan 0.000 0.256 338 P C 0.281 177.589 177.300 0.014 0.000 1.173 338 P CA 0.219 63.344 63.100 0.042 0.000 0.768 338 P CB 0.655 32.386 31.700 0.050 0.000 0.758 339 A N 4.139 126.967 122.820 0.014 0.000 1.940 339 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 339 A C 1.260 178.830 177.584 -0.023 0.000 1.176 339 A CA 1.352 53.389 52.037 -0.001 0.000 0.631 339 A CB -0.705 18.299 19.000 0.008 0.000 0.814 339 A HN 0.586 nan 8.150 nan 0.000 0.446 340 N N -0.380 118.307 118.700 -0.021 0.000 2.439 340 N HA 0.288 5.026 4.740 -0.003 0.000 0.249 340 N C 0.388 175.848 175.510 -0.083 0.000 1.003 340 N CA -0.274 52.748 53.050 -0.048 0.000 0.942 340 N CB 1.133 39.608 38.487 -0.020 0.000 1.115 340 N HN 0.095 nan 8.380 nan 0.000 0.505 341 K N 1.837 122.123 120.400 -0.189 0.000 2.160 341 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 341 K C 1.168 177.589 176.600 -0.300 0.000 1.047 341 K CA 1.251 57.349 56.287 -0.316 0.000 0.930 341 K CB 0.131 32.253 32.500 -0.630 0.000 0.720 341 K HN 0.576 nan 8.250 nan 0.000 0.450 342 E N 0.781 120.814 120.200 -0.278 0.000 2.209 342 E HA -0.142 4.206 4.350 -0.003 0.000 0.196 342 E C 0.955 177.621 176.600 0.110 0.000 0.993 342 E CA 0.820 57.169 56.400 -0.085 0.000 0.819 342 E CB -0.293 29.419 29.700 0.020 0.000 0.745 342 E HN 0.370 nan 8.360 nan 0.000 0.477 343 N N 0.161 118.928 118.700 0.113 0.000 2.461 343 N HA -0.082 4.656 4.740 -0.003 0.000 0.188 343 N C 1.257 176.799 175.510 0.053 0.000 1.134 343 N CA 0.149 53.298 53.050 0.165 0.000 0.878 343 N CB -0.139 38.397 38.487 0.081 0.000 0.972 343 N HN 0.258 nan 8.380 nan 0.000 0.456 344 Y N 1.691 121.959 120.300 -0.053 0.000 2.263 344 Y HA -0.014 4.534 4.550 -0.003 0.000 0.292 344 Y C 1.970 177.694 175.900 -0.294 0.000 1.130 344 Y CA 1.120 59.117 58.100 -0.172 0.000 1.179 344 Y CB -0.083 38.286 38.460 -0.153 0.000 0.998 344 Y HN -0.013 nan 8.280 nan 0.000 0.532 345 I N -1.376 119.034 120.570 -0.268 0.000 2.252 345 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 345 I C 1.636 177.541 176.117 -0.353 0.000 1.102 345 I CA 1.729 62.803 61.300 -0.376 0.000 1.385 345 I CB -0.937 36.921 38.000 -0.236 0.000 1.064 345 I HN 0.158 nan 8.210 nan 0.000 0.414 346 H N 0.557 119.553 119.070 -0.124 0.000 2.546 346 H HA 0.086 4.640 4.556 -0.003 0.000 0.277 346 H C 2.210 177.400 175.328 -0.230 0.000 1.004 346 H CA 0.460 56.434 56.048 -0.124 0.000 1.231 346 H CB -0.006 29.707 29.762 -0.081 0.000 1.382 346 H HN 0.278 nan 8.280 nan 0.000 0.580 347 R N 0.448 120.754 120.500 -0.324 0.000 2.105 347 R HA 0.129 4.467 4.340 -0.003 0.000 0.214 347 R C 1.306 177.453 176.300 -0.256 0.000 1.091 347 R CA 1.249 57.018 56.100 -0.551 0.000 1.007 347 R CB 0.407 30.194 30.300 -0.855 0.000 0.912 347 R HN 0.406 nan 8.270 nan 0.000 0.450 348 I N -3.224 117.139 120.570 -0.344 0.000 3.994 348 I HA 0.414 4.582 4.170 -0.003 0.000 0.323 348 I C 0.357 176.351 176.117 -0.204 0.000 1.501 348 I CA -0.626 60.524 61.300 -0.251 0.000 1.112 348 I CB 0.922 38.706 38.000 -0.360 0.000 1.254 348 I HN -0.131 nan 8.210 nan 0.000 0.495 349 G N 1.552 110.245 108.800 -0.178 0.000 2.606 349 G HA2 0.677 4.635 3.960 -0.003 0.000 0.252 349 G HA3 0.677 4.635 3.960 -0.003 0.000 0.252 349 G C -0.277 174.592 174.900 -0.052 0.000 1.206 349 G CA 0.274 45.302 45.100 -0.121 0.000 0.861 349 G HN 0.670 nan 8.290 nan 0.000 0.561 358 G N -0.356 108.454 108.800 0.017 0.000 2.561 358 G HA2 0.720 4.678 3.960 -0.003 0.000 0.310 358 G HA3 0.720 4.678 3.960 -0.003 0.000 0.310 358 G C -1.699 173.222 174.900 0.035 0.000 1.292 358 G CA 0.141 45.258 45.100 0.029 0.000 0.811 358 G HN 1.139 nan 8.290 nan 0.000 0.482 359 V N 0.061 120.008 119.914 0.055 0.000 2.709 359 V HA 0.784 4.902 4.120 -0.003 0.000 0.308 359 V C -0.125 176.020 176.094 0.085 0.000 1.062 359 V CA -0.350 62.004 62.300 0.090 0.000 0.901 359 V CB 1.498 33.415 31.823 0.155 0.000 1.003 359 V HN 1.506 nan 8.190 nan 0.000 0.425 360 A N 6.013 128.881 122.820 0.080 0.000 2.319 360 A HA 0.895 5.213 4.320 -0.003 0.000 0.310 360 A C -0.925 176.769 177.584 0.183 0.000 1.152 360 A CA -0.407 51.682 52.037 0.087 0.000 0.783 360 A CB 0.704 19.707 19.000 0.004 0.000 1.184 360 A HN 0.751 nan 8.150 nan 0.000 0.474 361 I N 2.612 123.308 120.570 0.209 0.000 2.389 361 I HA 0.265 4.433 4.170 -0.003 0.000 0.288 361 I C -0.785 175.512 176.117 0.302 0.000 0.999 361 I CA -0.712 60.764 61.300 0.293 0.000 1.129 361 I CB 2.009 40.181 38.000 0.286 0.000 1.288 361 I HN 0.629 nan 8.210 nan 0.000 0.444 362 N N 5.590 124.517 118.700 0.378 0.000 2.443 362 N HA 0.468 5.206 4.740 -0.003 0.000 0.295 362 N C -1.130 174.720 175.510 0.567 0.000 1.076 362 N CA -0.390 52.891 53.050 0.385 0.000 0.919 362 N CB 1.024 39.702 38.487 0.318 0.000 1.176 362 N HN 0.269 nan 8.380 nan 0.000 0.487 363 F N 1.310 121.322 119.950 0.103 0.000 2.350 363 F HA 0.344 4.869 4.527 -0.003 0.000 0.365 363 F C 0.173 175.993 175.800 0.034 0.000 1.122 363 F CA -1.181 56.843 58.000 0.039 0.000 1.139 363 F CB 0.582 39.529 39.000 -0.089 0.000 1.220 363 F HN 0.070 nan 8.300 nan 0.000 0.499 364 V N 4.956 124.981 119.914 0.186 0.000 2.459 364 V HA 0.683 4.801 4.120 -0.003 0.000 0.295 364 V C 0.014 176.145 176.094 0.063 0.000 1.029 364 V CA -0.253 62.110 62.300 0.105 0.000 0.874 364 V CB 1.653 33.516 31.823 0.067 0.000 0.985 364 V HN 0.837 nan 8.190 nan 0.000 0.438 365 T N 3.037 117.618 114.554 0.046 0.000 2.880 365 T HA 0.342 4.690 4.350 -0.003 0.000 0.279 365 T C 0.985 175.704 174.700 0.030 0.000 0.990 365 T CA -0.334 61.791 62.100 0.041 0.000 0.938 365 T CB 0.641 69.536 68.868 0.045 0.000 1.206 365 T HN 0.590 nan 8.240 nan 0.000 0.573 366 N N 0.976 119.696 118.700 0.033 0.000 2.223 366 N HA -0.102 4.636 4.740 -0.003 0.000 0.185 366 N C 1.734 177.252 175.510 0.013 0.000 1.016 366 N CA 1.604 54.668 53.050 0.023 0.000 0.863 366 N CB -0.318 38.186 38.487 0.028 0.000 0.983 366 N HN 0.901 nan 8.380 nan 0.000 0.429 367 E N -0.596 119.613 120.200 0.015 0.000 2.447 367 E HA 0.017 4.365 4.350 -0.003 0.000 0.195 367 E C 0.111 176.712 176.600 0.001 0.000 1.028 367 E CA 0.413 56.818 56.400 0.008 0.000 0.876 367 E CB 0.059 29.767 29.700 0.012 0.000 0.885 367 E HN 0.058 nan 8.360 nan 0.000 0.500 368 D N 1.010 121.412 120.400 0.004 0.000 2.340 368 D HA 0.014 4.652 4.640 -0.003 0.000 0.220 368 D C 1.743 178.023 176.300 -0.033 0.000 1.039 368 D CA 0.088 54.085 54.000 -0.005 0.000 0.866 368 D CB 0.575 41.384 40.800 0.015 0.000 0.913 368 D HN 0.048 nan 8.370 nan 0.000 0.523 369 V N 0.815 120.708 119.914 -0.036 0.000 2.237 369 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 369 V C 2.590 178.642 176.094 -0.070 0.000 1.046 369 V CA 2.181 64.442 62.300 -0.064 0.000 1.007 369 V CB -0.966 30.831 31.823 -0.043 0.000 0.638 369 V HN 0.284 nan 8.190 nan 0.000 0.445 370 G N -0.838 107.935 108.800 -0.046 0.000 2.479 370 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.220 370 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.220 370 G C 1.669 176.540 174.900 -0.050 0.000 1.115 370 G CA 1.076 46.150 45.100 -0.042 0.000 0.757 370 G HN 0.628 nan 8.290 nan 0.000 0.560 371 A N 0.424 123.213 122.820 -0.052 0.000 1.897 371 A HA 0.161 4.479 4.320 -0.003 0.000 0.215 371 A C 2.270 179.800 177.584 -0.089 0.000 1.181 371 A CA 1.551 53.553 52.037 -0.058 0.000 0.620 371 A CB -0.324 18.651 19.000 -0.041 0.000 0.821 371 A HN 0.374 nan 8.150 nan 0.000 0.443 372 M N -0.995 118.540 119.600 -0.109 0.000 2.374 372 M HA -0.104 4.374 4.480 -0.003 0.000 0.264 372 M C 1.871 178.083 176.300 -0.146 0.000 1.067 372 M CA 0.972 56.177 55.300 -0.158 0.000 1.103 372 M CB -0.089 32.385 32.600 -0.210 0.000 1.402 372 M HN 0.228 nan 8.290 nan 0.000 0.444 373 R N 0.556 120.991 120.500 -0.109 0.000 2.092 373 R HA -0.072 4.266 4.340 -0.003 0.000 0.231 373 R C 1.826 178.097 176.300 -0.049 0.000 1.119 373 R CA 1.041 57.096 56.100 -0.076 0.000 0.970 373 R CB -0.887 29.378 30.300 -0.058 0.000 0.864 373 R HN 0.487 nan 8.270 nan 0.000 0.440 374 E N 1.077 121.246 120.200 -0.052 0.000 2.058 374 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 374 E C 2.236 178.832 176.600 -0.007 0.000 0.997 374 E CA 0.961 57.343 56.400 -0.029 0.000 0.801 374 E CB -0.305 29.359 29.700 -0.060 0.000 0.746 374 E HN 0.324 nan 8.360 nan 0.000 0.450 375 L N 0.683 121.866 121.223 -0.067 0.000 2.201 375 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 375 L C 2.514 179.424 176.870 0.068 0.000 1.105 375 L CA 0.919 55.741 54.840 -0.031 0.000 0.775 375 L CB -0.406 41.440 42.059 -0.355 0.000 0.913 375 L HN 0.065 nan 8.230 nan 0.000 0.440 376 E N 0.790 120.984 120.200 -0.009 0.000 2.051 376 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 376 E C 2.119 178.752 176.600 0.054 0.000 0.991 376 E CA 1.354 57.759 56.400 0.009 0.000 0.799 376 E CB 0.190 29.871 29.700 -0.030 0.000 0.748 376 E HN 0.249 nan 8.360 nan 0.000 0.449 377 K N -0.435 119.994 120.400 0.049 0.000 2.137 377 K HA -0.036 4.282 4.320 -0.003 0.000 0.202 377 K C 2.157 178.773 176.600 0.027 0.000 1.052 377 K CA 0.573 56.878 56.287 0.031 0.000 0.961 377 K CB -0.797 31.712 32.500 0.015 0.000 0.741 377 K HN 0.173 nan 8.250 nan 0.000 0.452 378 F N 1.338 121.220 119.950 -0.112 0.000 2.069 378 F HA -0.262 4.263 4.527 -0.003 0.000 0.298 378 F C 1.667 177.277 175.800 -0.317 0.000 1.113 378 F CA 1.731 59.576 58.000 -0.259 0.000 1.214 378 F CB -0.137 38.623 39.000 -0.400 0.000 0.978 378 F HN -0.051 nan 8.300 nan 0.000 0.474 379 Y N -0.389 120.013 120.300 0.171 0.000 2.482 379 Y HA 0.200 4.748 4.550 -0.003 0.000 0.270 379 Y C 1.446 177.358 175.900 0.019 0.000 1.152 379 Y CA 0.436 58.592 58.100 0.094 0.000 1.292 379 Y CB -0.452 38.106 38.460 0.164 0.000 1.070 379 Y HN -0.092 nan 8.280 nan 0.000 0.528 380 S N 0.471 116.240 115.700 0.116 0.000 3.614 380 S HA -0.206 4.262 4.470 -0.003 0.000 0.360 380 S C 0.327 174.975 174.600 0.080 0.000 1.023 380 S CA 1.101 59.337 58.200 0.060 0.000 1.114 380 S CB -1.509 61.699 63.200 0.012 0.000 0.907 380 S HN 0.557 nan 8.310 nan 0.000 0.470 381 T N 0.002 114.622 114.554 0.110 0.000 2.905 381 T HA 0.632 4.980 4.350 -0.003 0.000 0.283 381 T C -0.781 173.948 174.700 0.049 0.000 1.031 381 T CA -0.545 61.602 62.100 0.079 0.000 1.002 381 T CB 1.644 70.570 68.868 0.096 0.000 1.200 381 T HN 0.377 nan 8.240 nan 0.000 0.560 382 Q N 1.473 121.291 119.800 0.030 0.000 2.340 382 Q HA 0.593 4.931 4.340 -0.003 0.000 0.268 382 Q C -1.370 174.644 176.000 0.023 0.000 1.031 382 Q CA -0.608 55.211 55.803 0.026 0.000 0.804 382 Q CB 1.136 29.888 28.738 0.025 0.000 1.286 382 Q HN 0.626 nan 8.270 nan 0.000 0.448 383 I N 3.764 124.369 120.570 0.059 0.000 2.555 383 I HA 0.250 4.418 4.170 -0.003 0.000 0.275 383 I C -0.135 176.156 176.117 0.289 0.000 1.082 383 I CA -0.638 60.736 61.300 0.123 0.000 1.167 383 I CB 1.069 39.144 38.000 0.125 0.000 1.312 383 I HN 0.466 nan 8.210 nan 0.000 0.493 384 E N 4.370 124.697 120.200 0.211 0.000 2.390 384 E HA 0.083 4.431 4.350 -0.003 0.000 0.261 384 E C -0.083 176.680 176.600 0.271 0.000 1.076 384 E CA -0.017 56.550 56.400 0.278 0.000 0.905 384 E CB 1.156 30.991 29.700 0.225 0.000 0.984 384 E HN 0.491 nan 8.360 nan 0.000 0.427 385 E N 1.613 121.801 120.200 -0.021 0.000 2.360 385 E HA 0.004 4.352 4.350 -0.003 0.000 0.269 385 E C -0.328 176.118 176.600 -0.257 0.000 1.022 385 E CA -0.606 55.421 56.400 -0.621 0.000 0.887 385 E CB 0.522 29.871 29.700 -0.584 0.000 0.990 385 E HN 0.171 nan 8.360 nan 0.000 0.426 386 L N 7.287 128.314 121.223 -0.326 0.000 2.700 386 L HA 0.068 4.406 4.340 -0.003 0.000 0.272 386 L C -2.193 174.483 176.870 -0.323 0.000 1.176 386 L CA -0.483 54.147 54.840 -0.350 0.000 0.961 386 L CB -0.016 41.884 42.059 -0.265 0.000 1.249 386 L HN 0.515 nan 8.230 nan 0.000 0.487 387 P HA 0.254 nan 4.420 nan 0.000 0.279 387 P C 0.146 177.316 177.300 -0.217 0.000 1.282 387 P CA -0.320 62.637 63.100 -0.239 0.000 0.788 387 P CB 0.581 32.152 31.700 -0.216 0.000 1.139 388 S N -2.287 113.325 115.700 -0.147 0.000 2.558 388 S HA 0.001 4.469 4.470 -0.003 0.000 0.217 388 S C 0.731 175.265 174.600 -0.111 0.000 0.975 388 S CA 0.264 58.393 58.200 -0.120 0.000 0.912 388 S CB -0.570 62.579 63.200 -0.085 0.000 0.776 388 S HN 0.393 nan 8.310 nan 0.000 0.526 389 D N 1.267 121.596 120.400 -0.119 0.000 2.943 389 D HA 0.354 4.992 4.640 -0.003 0.000 0.249 389 D C 0.645 176.875 176.300 -0.118 0.000 1.231 389 D CA -0.267 53.677 54.000 -0.093 0.000 0.979 389 D CB -0.506 40.255 40.800 -0.065 0.000 1.053 389 D HN 0.458 nan 8.370 nan 0.000 0.504 390 I N -0.249 120.240 120.570 -0.135 0.000 3.339 390 I HA 0.123 4.291 4.170 -0.003 0.000 0.285 390 I C 2.367 178.439 176.117 -0.076 0.000 1.201 390 I CA 0.067 61.281 61.300 -0.144 0.000 1.434 390 I CB -0.097 37.789 38.000 -0.189 0.000 1.152 390 I HN 0.131 nan 8.210 nan 0.000 0.443 391 A N 1.832 124.615 122.820 -0.062 0.000 1.997 391 A HA -0.273 4.045 4.320 -0.003 0.000 0.221 391 A C 2.462 180.033 177.584 -0.023 0.000 1.172 391 A CA 2.935 54.950 52.037 -0.037 0.000 0.645 391 A CB -1.204 17.777 19.000 -0.030 0.000 0.813 391 A HN 0.573 nan 8.150 nan 0.000 0.454 392 T N -2.841 111.699 114.554 -0.024 0.000 2.814 392 T HA 0.212 4.560 4.350 -0.003 0.000 0.254 392 T C 0.949 175.649 174.700 0.001 0.000 1.037 392 T CA 0.512 62.606 62.100 -0.010 0.000 1.143 392 T CB -0.512 68.350 68.868 -0.009 0.000 0.866 392 T HN 0.060 nan 8.240 nan 0.000 0.431 393 L N 0.000 121.223 121.223 -0.000 0.000 2.949 393 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 393 L CA 0.000 54.860 54.840 0.033 0.000 0.813 393 L CB 0.000 42.085 42.059 0.043 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502