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 1ai8_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.031 0.000 1.214 17 V N 5.108 125.059 119.914 0.062 0.000 2.398 17 V HA 0.489 4.596 4.120 -0.021 0.000 0.286 17 V C 0.556 176.684 176.094 0.057 0.000 1.026 17 V CA -0.326 62.007 62.300 0.055 0.000 0.868 17 V CB 1.395 33.250 31.823 0.054 0.000 0.982 17 V HN 0.870 nan 8.190 nan 0.000 0.443 18 E N 1.763 121.990 120.200 0.045 0.000 2.694 18 E HA -0.166 4.171 4.350 -0.021 0.000 0.272 18 E C 0.563 177.191 176.600 0.046 0.000 1.040 18 E CA 0.951 57.376 56.400 0.041 0.000 0.809 18 E CB -1.152 28.576 29.700 0.046 0.000 1.389 18 E HN 0.988 nan 8.360 nan 0.000 0.413 19 G N 0.094 108.918 108.800 0.039 0.000 2.641 19 G HA2 0.680 4.628 3.960 -0.021 0.000 0.239 19 G HA3 0.680 4.628 3.960 -0.021 0.000 0.239 19 G C 0.014 174.925 174.900 0.020 0.000 1.402 19 G CA 0.418 45.537 45.100 0.032 0.000 1.046 19 G HN 0.420 nan 8.290 nan 0.000 0.565 20 S N -1.322 114.384 115.700 0.009 0.000 2.607 20 S HA 0.465 4.922 4.470 -0.021 0.000 0.273 20 S C -1.643 172.956 174.600 -0.003 0.000 1.148 20 S CA -0.812 57.392 58.200 0.007 0.000 0.833 20 S CB 2.012 65.219 63.200 0.011 0.000 1.130 20 S HN 0.343 nan 8.310 nan 0.000 0.470 21 D N 1.772 122.176 120.400 0.008 0.000 2.455 21 D HA 0.491 5.118 4.640 -0.021 0.000 0.241 21 D C 0.558 176.878 176.300 0.033 0.000 1.138 21 D CA 0.541 54.551 54.000 0.017 0.000 0.877 21 D CB 0.939 41.770 40.800 0.052 0.000 1.187 21 D HN 0.870 nan 8.370 nan 0.000 0.451 22 A N 2.857 125.704 122.820 0.045 0.000 2.351 22 A HA 0.204 4.512 4.320 -0.021 0.000 0.257 22 A C 0.509 178.152 177.584 0.099 0.000 1.087 22 A CA -0.383 51.677 52.037 0.038 0.000 0.798 22 A CB 0.321 19.316 19.000 -0.008 0.000 1.033 22 A HN 0.543 nan 8.150 nan 0.000 0.488 23 E N 0.623 120.813 120.200 -0.016 0.000 2.374 23 E HA 0.229 4.566 4.350 -0.021 0.000 0.260 23 E C -0.296 176.212 176.600 -0.153 0.000 1.101 23 E CA -0.625 55.732 56.400 -0.071 0.000 0.907 23 E CB 0.559 30.214 29.700 -0.075 0.000 1.014 23 E HN 0.462 nan 8.360 nan 0.000 0.427 24 I N 1.921 122.361 120.570 -0.217 0.000 2.598 24 I HA 0.002 4.159 4.170 -0.021 0.000 0.284 24 I C 1.428 177.467 176.117 -0.129 0.000 1.140 24 I CA 0.907 62.072 61.300 -0.225 0.000 1.420 24 I CB -0.542 37.364 38.000 -0.158 0.000 1.387 24 I HN 0.895 nan 8.210 nan 0.000 0.553 25 G N 5.482 114.225 108.800 -0.095 0.000 2.160 25 G HA2 -0.344 3.604 3.960 -0.021 0.000 0.251 25 G HA3 -0.344 3.604 3.960 -0.021 0.000 0.251 25 G C 0.943 175.658 174.900 -0.309 0.000 1.008 25 G CA 0.630 45.625 45.100 -0.176 0.000 0.724 25 G HN 0.637 nan 8.290 nan 0.000 0.514 26 M N -0.304 119.120 119.600 -0.294 0.000 2.254 26 M HA 0.226 4.693 4.480 -0.021 0.000 0.265 26 M C 1.459 177.385 176.300 -0.623 0.000 1.066 26 M CA 1.906 56.987 55.300 -0.365 0.000 1.123 26 M CB 0.312 32.763 32.600 -0.249 0.000 1.388 26 M HN 0.313 nan 8.290 nan 0.000 0.425 27 S N 0.307 115.610 115.700 -0.661 0.000 2.235 27 S HA 0.332 4.790 4.470 -0.021 0.000 0.152 27 S C -2.029 171.956 174.600 -1.024 0.000 1.649 27 S CA -1.255 56.337 58.200 -1.013 0.000 1.277 27 S CB 0.569 63.443 63.200 -0.544 0.000 1.299 27 S HN 0.222 nan 8.310 nan 0.000 0.388 28 P HA 0.037 nan 4.420 nan 0.000 0.233 28 P C 0.767 177.891 177.300 -0.293 0.000 1.167 28 P CA 0.376 63.140 63.100 -0.559 0.000 0.770 28 P CB -0.279 31.158 31.700 -0.439 0.000 0.837 29 W N -0.694 120.589 121.300 -0.028 0.000 3.256 29 W HA 0.380 5.030 4.660 -0.018 0.000 0.269 29 W C 0.634 177.175 176.519 0.038 0.000 1.310 29 W CA -0.668 56.676 57.345 -0.001 0.000 1.673 29 W CB -1.551 27.898 29.460 -0.018 0.000 1.115 29 W HN -0.142 nan 8.180 nan 0.000 0.686 30 Q N 2.007 121.837 119.800 0.050 0.000 2.300 30 Q HA 0.290 4.617 4.340 -0.021 0.000 0.280 30 Q C -0.745 175.392 176.000 0.228 0.000 1.033 30 Q CA 0.353 56.226 55.803 0.117 0.000 0.903 30 Q CB 0.849 29.548 28.738 -0.066 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.343 125.432 119.914 0.290 0.000 2.735 31 V HA 0.442 4.549 4.120 -0.021 0.000 0.310 31 V C -0.541 175.795 176.094 0.402 0.000 1.061 31 V CA -0.880 61.604 62.300 0.307 0.000 0.913 31 V CB 1.960 33.923 31.823 0.234 0.000 1.005 31 V HN 0.923 nan 8.190 nan 0.000 0.428 32 M N 5.087 124.873 119.600 0.309 0.000 2.149 32 M HA 0.556 5.023 4.480 -0.021 0.000 0.342 32 M C -1.513 174.883 176.300 0.161 0.000 1.068 32 M CA -0.551 54.877 55.300 0.212 0.000 0.991 32 M CB 1.027 33.491 32.600 -0.228 0.000 1.596 32 M HN 0.543 nan 8.290 nan 0.000 0.439 33 L N 5.783 127.117 121.223 0.186 0.000 2.278 33 L HA 0.376 4.704 4.340 -0.021 0.000 0.287 33 L C -1.126 175.862 176.870 0.197 0.000 1.072 33 L CA -0.140 54.797 54.840 0.161 0.000 0.819 33 L CB 0.382 42.513 42.059 0.120 0.000 1.176 33 L HN 0.658 nan 8.230 nan 0.000 0.435 34 F N 4.170 124.116 119.950 -0.006 0.000 2.507 34 F HA 0.423 4.937 4.527 -0.022 0.000 0.325 34 F C 0.219 176.008 175.800 -0.019 0.000 1.116 34 F CA -0.799 57.185 58.000 -0.027 0.000 0.930 34 F CB 1.461 40.435 39.000 -0.044 0.000 1.146 34 F HN 0.357 nan 8.300 nan 0.000 0.447 35 R N 5.030 125.236 120.500 -0.490 0.000 2.298 35 R HA 0.201 4.528 4.340 -0.021 0.000 0.310 35 R C 0.787 176.810 176.300 -0.462 0.000 1.068 35 R CA -0.179 55.698 56.100 -0.372 0.000 0.957 35 R CB 0.865 30.971 30.300 -0.323 0.000 1.003 35 R HN 0.808 nan 8.270 nan 0.000 0.454 36 K N 3.062 123.355 120.400 -0.179 0.000 2.519 36 K HA 0.010 4.318 4.320 -0.021 0.000 0.196 36 K C -1.388 175.148 176.600 -0.107 0.000 1.041 36 K CA 0.046 56.286 56.287 -0.078 0.000 0.954 36 K CB -0.584 31.902 32.500 -0.023 0.000 0.774 36 K HN 0.567 nan 8.250 nan 0.000 0.480 37 P HA -0.112 nan 4.420 nan 0.000 0.267 37 P C -0.758 176.417 177.300 -0.208 0.000 1.195 37 P CA 0.537 63.569 63.100 -0.115 0.000 0.773 37 P CB 0.430 32.076 31.700 -0.089 0.000 0.837 38 Q N 1.713 121.393 119.800 -0.199 0.000 2.324 38 Q HA 0.141 4.468 4.340 -0.021 0.000 0.257 38 Q C 0.389 176.092 176.000 -0.496 0.000 1.080 38 Q CA 0.325 55.898 55.803 -0.383 0.000 0.907 38 Q CB 0.226 28.982 28.738 0.030 0.000 1.274 38 Q HN 0.499 nan 8.270 nan 0.000 0.434 39 E N 2.059 121.691 120.200 -0.947 0.000 2.407 39 E HA 0.368 4.705 4.350 -0.021 0.000 0.279 39 E C -1.405 174.895 176.600 -0.500 0.000 1.012 39 E CA -0.986 55.120 56.400 -0.490 0.000 0.800 39 E CB 0.963 30.519 29.700 -0.240 0.000 1.276 39 E HN 0.355 nan 8.360 nan 0.000 0.452 40 L N 2.474 123.657 121.223 -0.066 0.000 2.410 40 L HA 0.221 4.548 4.340 -0.021 0.000 0.273 40 L C -0.154 176.724 176.870 0.014 0.000 1.152 40 L CA -0.160 54.724 54.840 0.073 0.000 0.855 40 L CB 0.364 42.487 42.059 0.108 0.000 1.129 40 L HN 0.740 nan 8.230 nan 0.000 0.463 41 L N 4.009 125.254 121.223 0.038 0.000 2.433 41 L HA 0.258 4.585 4.340 -0.021 0.000 0.200 41 L C 0.197 177.110 176.870 0.071 0.000 1.059 41 L CA 0.124 54.981 54.840 0.027 0.000 0.835 41 L CB 0.607 42.666 42.059 0.001 0.000 1.076 41 L HN 0.635 nan 8.230 nan 0.000 0.481 42 c N -2.003 116.662 118.600 0.108 0.000 3.249 42 c HA 0.577 5.135 4.570 -0.021 0.000 0.350 42 c C 0.267 174.479 174.090 0.203 0.000 1.431 42 c CA -1.004 55.402 56.329 0.128 0.000 1.209 42 c CB 0.938 43.480 42.510 0.053 0.000 1.546 42 c HN 0.425 nan 8.230 nan 0.000 0.450 43 G N -0.059 108.869 108.800 0.212 0.000 2.522 43 G HA2 0.877 4.824 3.960 -0.021 0.000 0.304 43 G HA3 0.877 4.824 3.960 -0.021 0.000 0.304 43 G C -0.604 174.421 174.900 0.208 0.000 1.210 43 G CA 0.460 45.720 45.100 0.266 0.000 0.960 43 G HN 1.679 nan 8.290 nan 0.000 0.497 44 A N -0.940 122.017 122.820 0.228 0.000 2.467 44 A HA 0.859 5.166 4.320 -0.021 0.000 0.301 44 A C -0.484 177.237 177.584 0.227 0.000 1.126 44 A CA 0.170 52.330 52.037 0.206 0.000 0.632 44 A CB 0.995 20.111 19.000 0.194 0.000 1.331 44 A HN 2.158 nan 8.150 nan 0.000 0.482 45 S N -0.762 115.073 115.700 0.224 0.000 2.541 45 S HA 0.648 5.105 4.470 -0.021 0.000 0.271 45 S C -1.357 173.383 174.600 0.233 0.000 1.133 45 S CA -0.532 57.816 58.200 0.246 0.000 0.876 45 S CB 1.353 64.686 63.200 0.221 0.000 1.105 45 S HN 1.855 nan 8.310 nan 0.000 0.470 46 L N 3.314 124.688 121.223 0.252 0.000 2.260 46 L HA 0.573 4.900 4.340 -0.021 0.000 0.289 46 L C 0.453 177.431 176.870 0.180 0.000 1.057 46 L CA -0.342 54.633 54.840 0.225 0.000 0.811 46 L CB 0.437 42.626 42.059 0.217 0.000 1.184 46 L HN 0.857 nan 8.230 nan 0.000 0.429 47 I N 1.304 121.985 120.570 0.186 0.000 4.139 47 I HA 0.436 4.593 4.170 -0.021 0.000 0.335 47 I C 0.402 176.609 176.117 0.150 0.000 1.327 47 I CA 0.231 61.608 61.300 0.128 0.000 1.112 47 I CB 0.052 38.125 38.000 0.122 0.000 1.058 47 I HN 0.587 nan 8.210 nan 0.000 0.396 48 S N 0.531 116.375 115.700 0.240 0.000 2.683 48 S HA 0.171 4.628 4.470 -0.021 0.000 0.269 48 S C -0.264 174.576 174.600 0.400 0.000 1.165 48 S CA -0.009 58.377 58.200 0.310 0.000 0.840 48 S CB 0.782 64.173 63.200 0.318 0.000 1.169 48 S HN 0.267 nan 8.310 nan 0.000 0.490 49 D N -0.188 120.438 120.400 0.377 0.000 2.363 49 D HA 0.084 4.711 4.640 -0.021 0.000 0.226 49 D C 1.001 177.372 176.300 0.119 0.000 1.020 49 D CA 0.375 54.511 54.000 0.226 0.000 0.892 49 D CB -0.176 40.528 40.800 -0.159 0.000 0.900 49 D HN 0.534 nan 8.370 nan 0.000 0.531 50 R N -1.798 118.776 120.500 0.123 0.000 2.519 50 R HA 0.182 4.509 4.340 -0.021 0.000 0.375 50 R C -0.970 175.182 176.300 -0.246 0.000 0.926 50 R CA -0.390 55.663 56.100 -0.079 0.000 1.166 50 R CB 0.658 30.847 30.300 -0.185 0.000 1.626 50 R HN 0.019 nan 8.270 nan 0.000 0.529 51 W N 0.441 121.803 121.300 0.103 0.000 2.739 51 W HA 0.502 5.152 4.660 -0.017 0.000 0.331 51 W C -0.631 175.957 176.519 0.115 0.000 1.049 51 W CA -0.693 56.710 57.345 0.097 0.000 1.234 51 W CB 1.914 31.413 29.460 0.066 0.000 1.404 51 W HN -0.354 nan 8.180 nan 0.000 0.477 52 V N 4.793 124.926 119.914 0.364 0.000 2.540 52 V HA 0.439 4.547 4.120 -0.021 0.000 0.302 52 V C -0.880 175.393 176.094 0.298 0.000 1.035 52 V CA -1.043 61.425 62.300 0.279 0.000 0.873 52 V CB 1.621 33.568 31.823 0.206 0.000 0.992 52 V HN 0.351 nan 8.190 nan 0.000 0.428 53 L N 4.254 125.631 121.223 0.256 0.000 2.322 53 L HA 0.904 5.232 4.340 -0.021 0.000 0.279 53 L C -0.030 176.966 176.870 0.211 0.000 1.036 53 L CA 0.944 55.931 54.840 0.245 0.000 0.807 53 L CB 1.852 44.042 42.059 0.219 0.000 1.226 53 L HN 0.872 nan 8.230 nan 0.000 0.433 54 T N 2.681 117.352 114.554 0.195 0.000 2.711 54 T HA 0.762 5.099 4.350 -0.021 0.000 0.302 54 T C -1.465 173.290 174.700 0.091 0.000 1.373 54 T CA -0.064 62.117 62.100 0.136 0.000 1.000 54 T CB 1.052 69.985 68.868 0.108 0.000 1.483 54 T HN 0.883 nan 8.240 nan 0.000 0.499 55 A N 0.877 123.703 122.820 0.011 0.000 2.363 55 A HA 0.694 5.002 4.320 -0.021 0.000 0.270 55 A C 1.562 179.043 177.584 -0.173 0.000 1.121 55 A CA 0.327 52.329 52.037 -0.059 0.000 0.800 55 A CB 0.152 19.082 19.000 -0.116 0.000 1.052 55 A HN 1.259 nan 8.150 nan 0.000 0.493 56 A N 1.469 124.134 122.820 -0.259 0.000 1.940 56 A HA -0.206 4.101 4.320 -0.021 0.000 0.219 56 A C 1.797 179.139 177.584 -0.403 0.000 1.176 56 A CA 1.911 53.643 52.037 -0.508 0.000 0.631 56 A CB -0.989 17.239 19.000 -1.287 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -2.166 116.776 119.070 -0.214 0.000 2.559 57 H HA -0.005 4.537 4.556 -0.023 0.000 0.273 57 H C 1.551 176.906 175.328 0.045 0.000 1.000 57 H CA 1.151 57.234 56.048 0.059 0.000 1.195 57 H CB -0.548 29.334 29.762 0.199 0.000 1.368 57 H HN 0.421 nan 8.280 nan 0.000 0.592 58 c N 1.246 119.632 118.600 -0.356 0.000 2.481 58 c HA 0.257 4.814 4.570 -0.021 0.000 0.275 58 c C 1.325 175.375 174.090 -0.067 0.000 1.419 58 c CA -0.177 56.024 56.329 -0.213 0.000 1.773 58 c CB -0.700 41.691 42.510 -0.199 0.000 1.862 58 c HN 0.367 nan 8.230 nan 0.000 0.530 59 L N -0.538 120.650 121.223 -0.058 0.000 2.313 59 L HA 0.433 4.761 4.340 -0.021 0.000 0.268 59 L C 0.359 177.221 176.870 -0.013 0.000 1.010 59 L CA -0.040 54.783 54.840 -0.028 0.000 0.814 59 L CB 1.258 43.303 42.059 -0.025 0.000 1.304 59 L HN -0.101 nan 8.230 nan 0.000 0.441 60 T N -1.119 113.410 114.554 -0.041 0.000 2.902 60 T HA 0.147 4.485 4.350 -0.021 0.000 0.280 60 T C 0.865 175.539 174.700 -0.043 0.000 0.992 60 T CA -0.300 61.773 62.100 -0.045 0.000 1.015 60 T CB 1.232 70.074 68.868 -0.044 0.000 1.044 60 T HN 0.645 nan 8.240 nan 0.000 0.520 61 E N 1.509 121.678 120.200 -0.053 0.000 2.086 61 E HA -0.144 4.193 4.350 -0.021 0.000 0.200 61 E C 1.698 178.278 176.600 -0.034 0.000 1.012 61 E CA 1.737 58.108 56.400 -0.049 0.000 0.812 61 E CB -0.075 29.586 29.700 -0.065 0.000 0.743 61 E HN 0.510 nan 8.360 nan 0.000 0.453 62 N N 0.976 119.656 118.700 -0.034 0.000 2.521 62 N HA -0.067 4.660 4.740 -0.021 0.000 0.188 62 N C 0.105 175.601 175.510 -0.023 0.000 1.146 62 N CA 0.523 53.558 53.050 -0.026 0.000 0.893 62 N CB 0.190 38.661 38.487 -0.026 0.000 0.975 62 N HN 0.201 nan 8.380 nan 0.000 0.451 63 D N 0.297 120.681 120.400 -0.027 0.000 2.348 63 D HA 0.131 4.758 4.640 -0.021 0.000 0.211 63 D C 0.649 176.932 176.300 -0.029 0.000 0.998 63 D CA 0.369 54.350 54.000 -0.033 0.000 0.873 63 D CB 0.866 41.643 40.800 -0.039 0.000 0.925 63 D HN 0.244 nan 8.370 nan 0.000 0.524 64 L N 0.001 121.217 121.223 -0.010 0.000 2.309 64 L HA 0.569 4.896 4.340 -0.021 0.000 0.261 64 L C -0.473 176.424 176.870 0.046 0.000 1.021 64 L CA -0.877 53.971 54.840 0.014 0.000 0.823 64 L CB 2.348 44.416 42.059 0.016 0.000 1.366 64 L HN -0.308 nan 8.230 nan 0.000 0.423 65 L N 0.808 122.088 121.223 0.095 0.000 2.424 65 L HA 0.660 4.987 4.340 -0.021 0.000 0.258 65 L C -1.272 175.680 176.870 0.136 0.000 0.995 65 L CA -0.878 54.033 54.840 0.120 0.000 0.821 65 L CB 2.867 45.035 42.059 0.182 0.000 1.383 65 L HN 0.204 nan 8.230 nan 0.000 0.410 66 V N 2.129 122.102 119.914 0.098 0.000 2.487 66 V HA 0.497 4.604 4.120 -0.021 0.000 0.298 66 V C -0.652 175.480 176.094 0.063 0.000 1.028 66 V CA -0.470 61.887 62.300 0.096 0.000 0.860 66 V CB 2.123 34.002 31.823 0.092 0.000 0.991 66 V HN 0.648 nan 8.190 nan 0.000 0.427 67 R N 6.114 126.636 120.500 0.036 0.000 2.310 67 R HA 0.677 5.004 4.340 -0.021 0.000 0.324 67 R C -1.096 175.228 176.300 0.040 0.000 0.955 67 R CA -0.439 55.649 56.100 -0.020 0.000 0.830 67 R CB 1.782 31.982 30.300 -0.166 0.000 1.154 67 R HN 0.564 nan 8.270 nan 0.000 0.458 68 I N 0.871 121.478 120.570 0.060 0.000 2.493 68 I HA 0.392 4.549 4.170 -0.021 0.000 0.298 68 I C 0.966 177.136 176.117 0.087 0.000 0.998 68 I CA -0.461 60.903 61.300 0.108 0.000 1.137 68 I CB 2.070 40.145 38.000 0.126 0.000 1.310 68 I HN 0.897 nan 8.210 nan 0.000 0.445 69 G N 3.595 112.466 108.800 0.117 0.000 2.149 69 G HA2 -0.217 3.731 3.960 -0.021 0.000 0.235 69 G HA3 -0.217 3.731 3.960 -0.021 0.000 0.235 69 G C 0.015 174.960 174.900 0.075 0.000 1.018 69 G CA -0.336 44.830 45.100 0.109 0.000 0.728 69 G HN 0.595 nan 8.290 nan 0.000 0.508 70 K N -1.438 119.046 120.400 0.140 0.000 2.098 70 K HA 0.609 4.916 4.320 -0.021 0.000 0.257 70 K C 0.776 177.585 176.600 0.348 0.000 0.999 70 K CA -0.377 56.000 56.287 0.151 0.000 0.924 70 K CB 1.183 33.724 32.500 0.068 0.000 1.028 70 K HN 0.330 nan 8.250 nan 0.000 0.466 71 H N -0.539 118.633 119.070 0.171 0.000 1.955 71 H HA 0.133 4.676 4.556 -0.021 0.000 0.196 71 H C 0.074 175.585 175.328 0.305 0.000 0.891 71 H CA 0.225 56.397 56.048 0.206 0.000 1.001 71 H CB 0.271 30.059 29.762 0.045 0.000 1.195 71 H HN 0.451 nan 8.280 nan 0.000 0.384 72 S N 0.812 116.552 115.700 0.066 0.000 2.549 72 S HA 0.075 4.533 4.470 -0.021 0.000 0.283 72 S C 1.472 176.008 174.600 -0.107 0.000 1.320 72 S CA -0.118 58.063 58.200 -0.032 0.000 1.058 72 S CB 0.720 63.898 63.200 -0.036 0.000 0.882 72 S HN 0.541 nan 8.310 nan 0.000 0.498 73 R N 1.928 122.360 120.500 -0.114 0.000 2.062 73 R HA -0.073 4.254 4.340 -0.021 0.000 0.231 73 R C 2.057 178.178 176.300 -0.298 0.000 1.136 73 R CA 2.193 58.076 56.100 -0.363 0.000 0.948 73 R CB -0.692 29.567 30.300 -0.069 0.000 0.845 73 R HN 0.858 nan 8.270 nan 0.000 0.430 74 T N -2.645 111.826 114.554 -0.140 0.000 3.023 74 T HA 0.271 4.608 4.350 -0.021 0.000 0.249 74 T C 1.125 175.777 174.700 -0.080 0.000 1.050 74 T CA 0.223 62.270 62.100 -0.090 0.000 1.088 74 T CB -0.250 68.601 68.868 -0.028 0.000 0.946 74 T HN 0.293 nan 8.240 nan 0.000 0.480 75 R N 0.571 121.027 120.500 -0.073 0.000 2.643 75 R HA 0.521 4.848 4.340 -0.021 0.000 0.270 75 R C 0.025 176.292 176.300 -0.054 0.000 1.061 75 R CA -0.391 55.683 56.100 -0.044 0.000 1.107 75 R CB -0.767 29.506 30.300 -0.044 0.000 0.999 75 R HN 0.587 nan 8.270 nan 0.000 0.460 76 Y N 0.855 121.085 120.300 -0.115 0.000 2.488 76 Y HA 0.639 5.176 4.550 -0.022 0.000 0.385 76 Y C 0.597 176.433 175.900 -0.105 0.000 1.371 76 Y CA -0.637 57.384 58.100 -0.132 0.000 1.712 76 Y CB 0.914 39.307 38.460 -0.112 0.000 1.715 76 Y HN 0.849 nan 8.280 nan 0.000 0.607 77 R N 1.059 121.133 120.500 -0.711 0.000 2.764 77 R HA 0.179 4.507 4.340 -0.021 0.000 0.250 77 R C -0.840 175.319 176.300 -0.236 0.000 1.122 77 R CA 0.187 56.050 56.100 -0.395 0.000 1.022 77 R CB 0.240 30.497 30.300 -0.072 0.000 1.266 77 R HN 0.981 nan 8.270 nan 0.000 0.454 78 N N 2.080 120.690 118.700 -0.150 0.000 2.936 78 N HA -0.253 4.474 4.740 -0.021 0.000 0.236 78 N C 0.371 175.802 175.510 -0.131 0.000 0.930 78 N CA 1.459 54.454 53.050 -0.092 0.000 0.966 78 N CB -0.603 37.844 38.487 -0.067 0.000 1.090 78 N HN 0.519 nan 8.380 nan 0.000 0.592 79 I N 0.212 120.646 120.570 -0.227 0.000 3.650 79 I HA 0.012 4.169 4.170 -0.021 0.000 0.261 79 I C 0.936 176.937 176.117 -0.194 0.000 1.154 79 I CA -0.100 61.023 61.300 -0.296 0.000 1.418 79 I CB 0.177 37.880 38.000 -0.495 0.000 1.539 79 I HN 0.135 nan 8.210 nan 0.000 0.449 80 E N 3.064 123.122 120.200 -0.236 0.000 2.349 80 E HA 0.282 4.619 4.350 -0.021 0.000 0.265 80 E C -0.823 175.734 176.600 -0.071 0.000 1.064 80 E CA -0.539 55.774 56.400 -0.144 0.000 0.886 80 E CB 0.944 30.523 29.700 -0.202 0.000 1.036 80 E HN -0.085 nan 8.360 nan 0.000 0.413 81 K N 2.795 123.196 120.400 0.001 0.000 2.376 81 K HA 0.440 4.747 4.320 -0.021 0.000 0.257 81 K C -0.641 175.986 176.600 0.045 0.000 0.939 81 K CA -0.608 55.703 56.287 0.041 0.000 0.809 81 K CB 1.583 34.121 32.500 0.064 0.000 1.121 81 K HN 0.578 nan 8.250 nan 0.000 0.425 82 I N 1.782 122.386 120.570 0.056 0.000 2.359 82 I HA 0.244 4.401 4.170 -0.021 0.000 0.294 82 I C -0.014 176.126 176.117 0.039 0.000 0.987 82 I CA -0.310 61.014 61.300 0.042 0.000 1.225 82 I CB 1.538 39.564 38.000 0.044 0.000 1.366 82 I HN 0.375 nan 8.210 nan 0.000 0.466 83 S N 6.473 122.196 115.700 0.039 0.000 2.542 83 S HA 0.645 5.102 4.470 -0.021 0.000 0.293 83 S C -0.457 174.159 174.600 0.026 0.000 1.089 83 S CA -0.841 57.377 58.200 0.029 0.000 0.961 83 S CB 2.163 65.382 63.200 0.031 0.000 1.062 83 S HN 0.445 nan 8.310 nan 0.000 0.483 84 M N 2.076 121.681 119.600 0.009 0.000 2.444 84 M HA 0.478 4.945 4.480 -0.021 0.000 0.319 84 M C -0.902 175.389 176.300 -0.016 0.000 1.183 84 M CA -0.477 54.824 55.300 0.001 0.000 1.032 84 M CB 0.698 33.294 32.600 -0.007 0.000 1.569 84 M HN 0.380 nan 8.290 nan 0.000 0.468 85 L N 1.248 122.459 121.223 -0.020 0.000 2.312 85 L HA 0.275 4.602 4.340 -0.021 0.000 0.281 85 L C 0.998 177.830 176.870 -0.064 0.000 1.070 85 L CA -0.158 54.657 54.840 -0.042 0.000 0.805 85 L CB 1.183 43.222 42.059 -0.033 0.000 1.174 85 L HN 0.847 nan 8.230 nan 0.000 0.434 86 E N 2.362 122.506 120.200 -0.093 0.000 2.075 86 E HA -0.030 4.308 4.350 -0.021 0.000 0.190 86 E C 0.062 176.589 176.600 -0.122 0.000 0.969 86 E CA 0.721 57.062 56.400 -0.098 0.000 0.815 86 E CB 0.633 30.265 29.700 -0.113 0.000 0.776 86 E HN 0.466 nan 8.360 nan 0.000 0.457 87 K N -0.097 120.209 120.400 -0.156 0.000 2.557 87 K HA 0.392 4.699 4.320 -0.021 0.000 0.261 87 K C -1.892 174.521 176.600 -0.311 0.000 0.932 87 K CA -0.354 55.766 56.287 -0.279 0.000 0.829 87 K CB 1.383 33.655 32.500 -0.379 0.000 1.358 87 K HN 0.045 nan 8.250 nan 0.000 0.430 88 I N 4.027 124.368 120.570 -0.382 0.000 2.392 88 I HA 0.406 4.564 4.170 -0.021 0.000 0.295 88 I C -0.965 174.895 176.117 -0.429 0.000 0.985 88 I CA -0.798 60.368 61.300 -0.223 0.000 1.221 88 I CB 1.020 38.959 38.000 -0.101 0.000 1.366 88 I HN 0.540 nan 8.210 nan 0.000 0.467 89 Y N 6.314 126.709 120.300 0.159 0.000 2.326 89 Y HA 0.551 5.087 4.550 -0.022 0.000 0.329 89 Y C -0.375 175.752 175.900 0.378 0.000 0.973 89 Y CA -0.585 57.664 58.100 0.247 0.000 1.162 89 Y CB 1.401 40.025 38.460 0.272 0.000 1.147 89 Y HN 0.306 nan 8.280 nan 0.000 0.456 90 I N 2.937 123.752 120.570 0.408 0.000 2.460 90 I HA 0.209 4.366 4.170 -0.021 0.000 0.298 90 I C 0.258 176.442 176.117 0.111 0.000 0.989 90 I CA -0.905 60.533 61.300 0.230 0.000 1.173 90 I CB 0.927 39.016 38.000 0.149 0.000 1.338 90 I HN 0.601 nan 8.210 nan 0.000 0.456 91 H N 7.984 126.803 119.070 -0.419 0.000 3.140 91 H HA -0.011 4.535 4.556 -0.017 0.000 0.316 91 H C -1.633 173.576 175.328 -0.199 0.000 0.986 91 H CA -0.577 54.976 56.048 -0.825 0.000 1.397 91 H CB 1.182 30.482 29.762 -0.770 0.000 1.377 91 H HN 0.367 nan 8.280 nan 0.000 0.585 92 P HA -0.074 nan 4.420 nan 0.000 0.223 92 P C 0.256 177.669 177.300 0.189 0.000 1.151 92 P CA 1.160 64.294 63.100 0.056 0.000 0.787 92 P CB 0.286 32.001 31.700 0.025 0.000 0.788 93 R N -1.034 119.748 120.500 0.470 0.000 2.700 93 R HA 0.163 4.490 4.340 -0.021 0.000 0.377 93 R C -0.063 176.296 176.300 0.097 0.000 1.130 93 R CA -0.749 55.472 56.100 0.202 0.000 1.055 93 R CB -0.427 29.951 30.300 0.129 0.000 1.387 93 R HN 0.095 nan 8.270 nan 0.000 0.580 94 Y N 2.076 122.407 120.300 0.051 0.000 2.650 94 Y HA 0.018 4.551 4.550 -0.028 0.000 0.331 94 Y C -0.067 175.832 175.900 -0.000 0.000 1.165 94 Y CA -0.748 57.355 58.100 0.006 0.000 1.473 94 Y CB 0.187 38.705 38.460 0.096 0.000 1.224 94 Y HN -0.020 nan 8.280 nan 0.000 0.533 95 N N 8.639 127.132 118.700 -0.346 0.000 2.767 95 N HA 0.037 4.764 4.740 -0.021 0.000 0.238 95 N C -0.395 174.732 175.510 -0.639 0.000 1.083 95 N CA -0.562 52.174 53.050 -0.523 0.000 0.964 95 N CB -0.137 38.163 38.487 -0.312 0.000 1.252 95 N HN 0.833 nan 8.380 nan 0.000 0.512 96 W N 3.624 124.420 121.300 -0.840 0.000 2.564 96 W HA 0.222 4.872 4.660 -0.016 0.000 0.447 96 W C 0.857 177.193 176.519 -0.305 0.000 0.701 96 W CA -0.654 56.333 57.345 -0.596 0.000 2.223 96 W CB -0.750 28.387 29.460 -0.539 0.000 0.990 96 W HN 0.514 nan 8.180 nan 0.000 0.698 97 E N 3.190 123.196 120.200 -0.322 0.000 2.239 97 E HA -0.362 3.975 4.350 -0.021 0.000 0.240 97 E C 1.039 177.463 176.600 -0.293 0.000 1.079 97 E CA 3.116 59.357 56.400 -0.266 0.000 0.991 97 E CB -0.210 29.340 29.700 -0.251 0.000 0.863 97 E HN 0.436 nan 8.360 nan 0.000 0.491 98 N N -0.962 117.552 118.700 -0.310 0.000 2.240 98 N HA 0.084 4.811 4.740 -0.021 0.000 0.240 98 N C 0.073 175.358 175.510 -0.375 0.000 1.277 98 N CA 0.134 52.933 53.050 -0.418 0.000 0.873 98 N CB 0.020 38.294 38.487 -0.355 0.000 1.222 98 N HN 0.358 nan 8.380 nan 0.000 0.507 99 L N -0.320 120.770 121.223 -0.220 0.000 3.843 99 L HA -0.236 4.091 4.340 -0.021 0.000 0.411 99 L C -0.543 176.388 176.870 0.101 0.000 1.205 99 L CA 0.626 55.473 54.840 0.011 0.000 0.945 99 L CB -1.567 40.503 42.059 0.019 0.000 1.929 99 L HN 0.254 nan 8.230 nan 0.000 0.934 100 D N 1.305 121.704 120.400 -0.003 0.000 2.424 100 D HA 0.229 4.856 4.640 -0.021 0.000 0.244 100 D C 0.872 177.202 176.300 0.049 0.000 1.134 100 D CA 0.341 54.351 54.000 0.017 0.000 0.881 100 D CB 0.437 41.201 40.800 -0.060 0.000 1.191 100 D HN 0.220 nan 8.370 nan 0.000 0.445 101 R N 1.635 122.141 120.500 0.010 0.000 3.332 101 R HA -0.199 4.128 4.340 -0.021 0.000 0.263 101 R C -0.737 175.580 176.300 0.030 0.000 1.053 101 R CA 0.445 56.476 56.100 -0.116 0.000 0.705 101 R CB -1.680 28.308 30.300 -0.521 0.000 1.166 101 R HN 0.399 nan 8.270 nan 0.000 0.427 102 D N 1.342 121.823 120.400 0.134 0.000 2.545 102 D HA 0.320 4.947 4.640 -0.021 0.000 0.227 102 D C -0.180 176.126 176.300 0.010 0.000 1.150 102 D CA 0.254 54.322 54.000 0.115 0.000 1.046 102 D CB 0.123 41.082 40.800 0.265 0.000 1.098 102 D HN 0.395 nan 8.370 nan 0.000 0.502 103 I N 0.884 121.396 120.570 -0.096 0.000 2.827 103 I HA 0.677 4.835 4.170 -0.021 0.000 0.298 103 I C -1.804 174.297 176.117 -0.026 0.000 1.235 103 I CA -0.603 60.696 61.300 -0.001 0.000 1.021 103 I CB 1.803 39.851 38.000 0.080 0.000 1.259 103 I HN 0.256 nan 8.210 nan 0.000 0.427 104 A N 6.607 129.533 122.820 0.176 0.000 2.604 104 A HA 0.780 5.088 4.320 -0.021 0.000 0.295 104 A C -2.203 175.649 177.584 0.445 0.000 1.067 104 A CA -0.494 51.741 52.037 0.330 0.000 0.683 104 A CB 1.581 20.664 19.000 0.139 0.000 1.281 104 A HN 0.607 nan 8.150 nan 0.000 0.407 105 L N 1.051 122.615 121.223 0.568 0.000 2.342 105 L HA 0.714 5.041 4.340 -0.021 0.000 0.271 105 L C -0.442 176.742 176.870 0.522 0.000 1.008 105 L CA -0.391 54.755 54.840 0.511 0.000 0.818 105 L CB 2.111 44.437 42.059 0.445 0.000 1.296 105 L HN 0.779 nan 8.230 nan 0.000 0.427 106 M N 3.243 123.107 119.600 0.440 0.000 2.142 106 M HA 0.346 4.814 4.480 -0.021 0.000 0.299 106 M C -0.771 175.582 176.300 0.088 0.000 0.960 106 M CA -0.435 55.015 55.300 0.249 0.000 0.920 106 M CB 2.087 34.780 32.600 0.155 0.000 1.541 106 M HN 0.352 nan 8.290 nan 0.000 0.429 107 K N 4.115 124.416 120.400 -0.165 0.000 2.234 107 K HA 0.561 4.868 4.320 -0.021 0.000 0.282 107 K C -1.108 175.288 176.600 -0.340 0.000 1.039 107 K CA -0.421 55.450 56.287 -0.694 0.000 0.928 107 K CB 0.888 32.859 32.500 -0.881 0.000 1.039 107 K HN 0.693 nan 8.250 nan 0.000 0.470 108 L N 4.546 125.578 121.223 -0.318 0.000 2.375 108 L HA 0.186 4.513 4.340 -0.021 0.000 0.271 108 L C 1.528 178.313 176.870 -0.142 0.000 1.107 108 L CA -0.398 54.349 54.840 -0.156 0.000 0.806 108 L CB 1.001 43.003 42.059 -0.094 0.000 1.146 108 L HN 0.780 nan 8.230 nan 0.000 0.447 109 K N 1.002 121.350 120.400 -0.086 0.000 2.032 109 K HA -0.065 4.242 4.320 -0.021 0.000 0.209 109 K C 0.099 176.662 176.600 -0.061 0.000 1.048 109 K CA 1.521 57.768 56.287 -0.067 0.000 0.927 109 K CB 0.178 32.652 32.500 -0.043 0.000 0.712 109 K HN 0.475 nan 8.250 nan 0.000 0.441 110 K N 0.471 120.841 120.400 -0.051 0.000 2.375 110 K HA 0.315 4.623 4.320 -0.021 0.000 0.249 110 K C -2.750 173.822 176.600 -0.047 0.000 0.942 110 K CA -2.325 53.936 56.287 -0.044 0.000 0.806 110 K CB 1.906 34.389 32.500 -0.028 0.000 1.227 110 K HN -0.195 nan 8.250 nan 0.000 0.430 111 P HA -0.058 nan 4.420 nan 0.000 0.266 111 P C -0.600 176.674 177.300 -0.044 0.000 1.195 111 P CA -0.368 62.698 63.100 -0.057 0.000 0.768 111 P CB 0.533 32.182 31.700 -0.084 0.000 0.838 112 V N 2.398 122.303 119.914 -0.015 0.000 2.539 112 V HA 0.594 4.701 4.120 -0.021 0.000 0.292 112 V C -0.101 175.976 176.094 -0.028 0.000 1.045 112 V CA -0.765 61.554 62.300 0.032 0.000 0.945 112 V CB 0.991 32.891 31.823 0.127 0.000 0.993 112 V HN 0.712 nan 8.190 nan 0.000 0.464 113 A N 6.539 129.362 122.820 0.004 0.000 2.366 113 A HA 0.635 4.942 4.320 -0.021 0.000 0.272 113 A C -0.416 177.268 177.584 0.167 0.000 1.135 113 A CA -0.352 51.666 52.037 -0.030 0.000 0.804 113 A CB -0.071 18.932 19.000 0.005 0.000 1.064 113 A HN 0.667 nan 8.150 nan 0.000 0.499 114 F N 1.794 121.778 119.950 0.056 0.000 2.459 114 F HA 0.472 4.986 4.527 -0.021 0.000 0.346 114 F C 1.313 177.162 175.800 0.082 0.000 1.128 114 F CA -0.059 57.989 58.000 0.079 0.000 1.268 114 F CB 0.894 39.944 39.000 0.085 0.000 1.161 114 F HN 0.759 nan 8.300 nan 0.000 0.583 115 S N 0.080 115.954 115.700 0.290 0.000 2.843 115 S HA 0.361 4.819 4.470 -0.021 0.000 0.301 115 S C 0.170 174.769 174.600 -0.002 0.000 1.206 115 S CA -0.704 57.583 58.200 0.145 0.000 0.875 115 S CB 1.288 64.601 63.200 0.188 0.000 1.248 115 S HN 0.337 nan 8.310 nan 0.000 0.555 116 D N -0.111 120.156 120.400 -0.221 0.000 2.264 116 D HA 0.089 4.716 4.640 -0.021 0.000 0.208 116 D C 0.626 176.523 176.300 -0.673 0.000 0.966 116 D CA 1.375 55.045 54.000 -0.549 0.000 0.864 116 D CB -0.235 40.004 40.800 -0.935 0.000 0.933 116 D HN 0.602 nan 8.370 nan 0.000 0.499 117 Y N -0.833 119.441 120.300 -0.043 0.000 2.481 117 Y HA 0.380 4.917 4.550 -0.022 0.000 0.247 117 Y C 0.595 176.462 175.900 -0.055 0.000 1.151 117 Y CA -0.251 57.804 58.100 -0.075 0.000 1.238 117 Y CB 0.928 39.355 38.460 -0.056 0.000 1.179 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.397 121.034 120.570 0.113 0.000 2.468 118 I HA 0.388 4.545 4.170 -0.021 0.000 0.285 118 I C -1.275 174.879 176.117 0.062 0.000 1.039 118 I CA -0.554 60.816 61.300 0.118 0.000 1.074 118 I CB 1.782 39.908 38.000 0.210 0.000 1.228 118 I HN 0.068 nan 8.210 nan 0.000 0.436 119 H N 6.995 125.955 119.070 -0.184 0.000 3.121 119 H HA 0.342 4.885 4.556 -0.021 0.000 0.337 119 H C -2.976 172.270 175.328 -0.137 0.000 1.198 119 H CA -0.804 55.000 56.048 -0.407 0.000 1.274 119 H CB 2.929 32.553 29.762 -0.229 0.000 1.954 119 H HN 0.208 nan 8.280 nan 0.000 0.531 120 P HA 0.128 nan 4.420 nan 0.000 0.279 120 P C -0.585 176.741 177.300 0.044 0.000 1.239 120 P CA -0.299 62.720 63.100 -0.135 0.000 0.789 120 P CB 1.886 33.439 31.700 -0.244 0.000 0.933 121 V N 3.503 123.368 119.914 -0.081 0.000 2.863 121 V HA 0.221 4.329 4.120 -0.021 0.000 0.307 121 V C -0.015 175.898 176.094 -0.301 0.000 1.061 121 V CA -0.367 61.613 62.300 -0.533 0.000 1.024 121 V CB 1.152 32.331 31.823 -1.073 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 5.365 124.436 119.300 -0.382 0.000 2.459 122 C HA 0.487 4.934 4.460 -0.021 0.000 0.374 122 C C 0.185 175.142 174.990 -0.056 0.000 1.241 122 C CA -0.884 57.968 59.018 -0.277 0.000 2.352 122 C CB -0.076 27.259 27.740 -0.675 0.000 2.490 122 C HN 0.706 nan 8.230 nan 0.000 0.583 123 L N 4.585 125.874 121.223 0.109 0.000 2.307 123 L HA 0.409 4.736 4.340 -0.021 0.000 0.282 123 L C -1.908 175.188 176.870 0.376 0.000 1.051 123 L CA -1.389 53.585 54.840 0.223 0.000 0.804 123 L CB 1.251 43.403 42.059 0.155 0.000 1.197 123 L HN 0.454 nan 8.230 nan 0.000 0.431 124 P HA 0.102 nan 4.420 nan 0.000 0.276 124 P C -1.361 176.027 177.300 0.146 0.000 1.230 124 P CA -0.456 62.711 63.100 0.111 0.000 0.776 124 P CB 0.889 32.589 31.700 0.000 0.000 0.888 125 D N 1.429 121.801 120.400 -0.046 0.000 2.411 125 D HA 0.141 4.768 4.640 -0.021 0.000 0.251 125 D C 1.488 177.517 176.300 -0.452 0.000 1.201 125 D CA -0.721 53.257 54.000 -0.036 0.000 0.996 125 D CB 0.730 41.512 40.800 -0.029 0.000 1.101 125 D HN 0.245 nan 8.370 nan 0.000 0.504 126 R N -0.480 119.732 120.500 -0.478 0.000 2.096 126 R HA -0.202 4.125 4.340 -0.021 0.000 0.240 126 R C 1.750 177.701 176.300 -0.582 0.000 1.139 126 R CA 1.414 56.978 56.100 -0.893 0.000 0.952 126 R CB -0.107 30.047 30.300 -0.244 0.000 0.854 126 R HN 0.566 nan 8.270 nan 0.000 0.436 127 E N 0.112 120.110 120.200 -0.338 0.000 2.072 127 E HA -0.069 4.269 4.350 -0.021 0.000 0.191 127 E C -0.002 176.425 176.600 -0.289 0.000 0.985 127 E CA 0.917 57.166 56.400 -0.253 0.000 0.801 127 E CB -0.075 29.524 29.700 -0.168 0.000 0.750 127 E HN 0.274 nan 8.360 nan 0.000 0.452 128 T N 2.043 116.385 114.554 -0.353 0.000 2.793 128 T HA 0.124 4.461 4.350 -0.021 0.000 0.289 128 T C 1.129 175.608 174.700 -0.369 0.000 0.956 128 T CA 0.360 62.218 62.100 -0.403 0.000 1.177 128 T CB 0.350 68.822 68.868 -0.659 0.000 0.897 128 T HN 0.238 nan 8.240 nan 0.000 0.533 129 L N 1.542 122.676 121.223 -0.149 0.000 2.299 129 L HA -0.138 4.190 4.340 -0.021 0.000 0.474 129 L C 0.549 177.301 176.870 -0.196 0.000 0.727 129 L CA 0.433 55.246 54.840 -0.045 0.000 2.891 129 L CB -0.974 41.059 42.059 -0.045 0.000 0.888 129 L HN 0.530 nan 8.230 nan 0.000 0.680 130 L N 2.674 123.715 121.223 -0.303 0.000 2.422 130 L HA 0.255 4.582 4.340 -0.021 0.000 0.256 130 L C 0.187 176.808 176.870 -0.415 0.000 1.202 130 L CA 0.510 55.113 54.840 -0.394 0.000 1.119 130 L CB 0.308 42.110 42.059 -0.428 0.000 1.383 130 L HN 0.205 nan 8.230 nan 0.000 0.411 131 Q N 1.410 120.899 119.800 -0.518 0.000 2.372 131 Q HA 0.514 4.841 4.340 -0.021 0.000 0.273 131 Q C -0.328 175.441 176.000 -0.385 0.000 1.078 131 Q CA -0.854 54.609 55.803 -0.566 0.000 0.806 131 Q CB 2.877 30.973 28.738 -1.070 0.000 1.332 131 Q HN 0.536 nan 8.270 nan 0.000 0.435 132 A N 0.738 123.412 122.820 -0.244 0.000 2.566 132 A HA 0.370 4.677 4.320 -0.021 0.000 0.245 132 A C 1.189 178.758 177.584 -0.025 0.000 1.056 132 A CA 1.437 53.398 52.037 -0.126 0.000 0.757 132 A CB -0.667 18.271 19.000 -0.103 0.000 0.979 132 A HN 1.062 nan 8.150 nan 0.000 0.508 133 G N 1.169 109.993 108.800 0.039 0.000 2.308 133 G HA2 -0.220 3.727 3.960 -0.021 0.000 0.221 133 G HA3 -0.220 3.727 3.960 -0.021 0.000 0.221 133 G C 0.113 175.143 174.900 0.217 0.000 1.032 133 G CA 0.183 45.359 45.100 0.126 0.000 0.623 133 G HN 0.800 nan 8.290 nan 0.000 0.506 134 Y N 2.512 122.776 120.300 -0.061 0.000 2.526 134 Y HA 0.507 5.047 4.550 -0.017 0.000 0.330 134 Y C 1.195 177.075 175.900 -0.035 0.000 1.156 134 Y CA -0.242 57.824 58.100 -0.057 0.000 1.419 134 Y CB 0.545 38.957 38.460 -0.079 0.000 1.250 134 Y HN 0.165 nan 8.280 nan 0.000 0.540 135 K N 1.963 122.400 120.400 0.060 0.000 2.130 135 K HA 0.649 4.957 4.320 -0.021 0.000 0.268 135 K C 0.363 176.940 176.600 -0.039 0.000 0.983 135 K CA -0.562 55.735 56.287 0.017 0.000 0.893 135 K CB 1.434 33.922 32.500 -0.020 0.000 1.066 135 K HN 0.851 nan 8.250 nan 0.000 0.450 136 G N 1.051 109.746 108.800 -0.175 0.000 2.735 136 G HA2 0.535 4.482 3.960 -0.021 0.000 0.301 136 G HA3 0.535 4.482 3.960 -0.021 0.000 0.301 136 G C -1.348 173.171 174.900 -0.635 0.000 1.279 136 G CA -0.642 44.023 45.100 -0.724 0.000 1.019 136 G HN 0.525 nan 8.290 nan 0.000 0.497 137 R N -0.478 119.642 120.500 -0.633 0.000 2.561 137 R HA 0.610 4.938 4.340 -0.021 0.000 0.297 137 R C -1.632 174.504 176.300 -0.274 0.000 0.969 137 R CA -0.439 55.492 56.100 -0.283 0.000 0.879 137 R CB 2.085 32.357 30.300 -0.047 0.000 1.178 137 R HN 0.328 nan 8.270 nan 0.000 0.445 138 V N 3.273 123.118 119.914 -0.114 0.000 2.555 138 V HA 0.533 4.640 4.120 -0.021 0.000 0.302 138 V C -0.242 175.856 176.094 0.008 0.000 1.038 138 V CA -0.628 61.690 62.300 0.030 0.000 0.887 138 V CB 1.892 33.823 31.823 0.180 0.000 0.991 138 V HN 0.996 nan 8.190 nan 0.000 0.434 139 T N 0.536 115.089 114.554 -0.002 0.000 2.900 139 T HA 0.957 5.295 4.350 -0.021 0.000 0.295 139 T C -0.198 174.416 174.700 -0.143 0.000 1.044 139 T CA -0.375 61.659 62.100 -0.109 0.000 0.995 139 T CB 2.131 70.898 68.868 -0.169 0.000 1.072 139 T HN 1.423 nan 8.240 nan 0.000 0.473 140 G N -0.108 108.523 108.800 -0.281 0.000 2.338 140 G HA2 0.406 4.354 3.960 -0.021 0.000 0.295 140 G HA3 0.406 4.354 3.960 -0.021 0.000 0.295 140 G C -1.184 173.537 174.900 -0.298 0.000 1.461 140 G CA -0.868 44.070 45.100 -0.271 0.000 0.817 140 G HN 0.673 nan 8.290 nan 0.000 0.556 141 W N 1.144 122.469 121.300 0.042 0.000 3.102 141 W HA 0.374 5.021 4.660 -0.022 0.000 0.401 141 W C 1.120 177.662 176.519 0.040 0.000 1.070 141 W CA -0.206 57.155 57.345 0.026 0.000 1.921 141 W CB 0.797 30.272 29.460 0.024 0.000 1.118 141 W HN 0.816 nan 8.180 nan 0.000 0.647 142 G N 1.568 110.495 108.800 0.212 0.000 2.684 142 G HA2 -0.018 3.929 3.960 -0.021 0.000 0.255 142 G HA3 -0.018 3.929 3.960 -0.021 0.000 0.255 142 G C 0.285 175.258 174.900 0.121 0.000 1.219 142 G CA -0.419 44.776 45.100 0.159 0.000 0.901 142 G HN -0.071 nan 8.290 nan 0.000 0.548 143 N N -0.771 117.990 118.700 0.101 0.000 2.345 143 N HA -0.016 4.712 4.740 -0.021 0.000 0.243 143 N C 1.382 176.933 175.510 0.068 0.000 1.246 143 N CA -0.110 52.987 53.050 0.079 0.000 0.863 143 N CB 0.940 39.468 38.487 0.069 0.000 1.096 143 N HN 0.342 nan 8.380 nan 0.000 0.446 144 L N 0.229 121.486 121.223 0.058 0.000 2.418 144 L HA 0.055 4.382 4.340 -0.021 0.000 0.218 144 L C 0.646 177.542 176.870 0.044 0.000 1.125 144 L CA 0.748 55.617 54.840 0.048 0.000 0.835 144 L CB -0.219 41.866 42.059 0.042 0.000 0.953 144 L HN 0.635 nan 8.230 nan 0.000 0.454 145 K N -2.350 118.076 120.400 0.044 0.000 2.617 145 K HA 0.237 4.544 4.320 -0.021 0.000 0.293 145 K C 0.058 176.682 176.600 0.039 0.000 1.034 145 K CA -0.786 55.524 56.287 0.038 0.000 0.884 145 K CB 1.562 34.081 32.500 0.032 0.000 1.541 145 K HN -0.297 nan 8.250 nan 0.000 0.409 146 E N 0.558 120.779 120.200 0.035 0.000 2.016 146 E HA -0.077 4.260 4.350 -0.021 0.000 0.190 146 E C 0.923 177.542 176.600 0.031 0.000 0.985 146 E CA 1.761 58.182 56.400 0.035 0.000 0.802 146 E CB -0.211 29.508 29.700 0.032 0.000 0.762 146 E HN 0.776 nan 8.360 nan 0.000 0.448 150 G N -0.617 108.202 108.800 0.032 0.000 2.679 150 G HA2 0.361 4.308 3.960 -0.021 0.000 0.214 150 G HA3 0.361 4.308 3.960 -0.021 0.000 0.214 150 G C 0.946 175.874 174.900 0.047 0.000 1.315 150 G CA 2.410 47.532 45.100 0.037 0.000 0.836 150 G HN 1.709 nan 8.290 nan 0.000 0.580 151 Q N 0.812 120.642 119.800 0.050 0.000 2.345 151 Q HA 0.715 5.043 4.340 -0.021 0.000 0.268 151 Q C -2.665 173.374 176.000 0.065 0.000 1.054 151 Q CA -1.941 53.901 55.803 0.066 0.000 0.835 151 Q CB 1.372 30.151 28.738 0.069 0.000 1.339 151 Q HN 0.463 nan 8.270 nan 0.000 0.447 152 P HA 0.204 nan 4.420 nan 0.000 0.276 152 P C 0.411 177.756 177.300 0.075 0.000 1.244 152 P CA 0.042 63.186 63.100 0.074 0.000 0.801 152 P CB 1.731 33.482 31.700 0.086 0.000 1.006 153 S N 0.713 116.439 115.700 0.044 0.000 2.377 153 S HA 0.031 4.488 4.470 -0.021 0.000 0.223 153 S C 0.925 175.535 174.600 0.016 0.000 1.030 153 S CA 0.996 59.212 58.200 0.026 0.000 0.970 153 S CB -0.492 62.716 63.200 0.012 0.000 0.830 153 S HN 0.461 nan 8.310 nan 0.000 0.473 154 V N -0.979 118.925 119.914 -0.017 0.000 3.141 154 V HA 0.676 4.784 4.120 -0.021 0.000 0.312 154 V C -0.299 175.742 176.094 -0.088 0.000 1.157 154 V CA -1.499 60.711 62.300 -0.149 0.000 1.041 154 V CB 1.025 32.512 31.823 -0.561 0.000 1.071 154 V HN 0.237 nan 8.190 nan 0.000 0.441 155 L N 2.522 123.614 121.223 -0.218 0.000 2.615 155 L HA 0.219 4.547 4.340 -0.021 0.000 0.284 155 L C 0.233 176.927 176.870 -0.294 0.000 1.237 155 L CA 1.263 55.795 54.840 -0.513 0.000 0.905 155 L CB -0.193 41.578 42.059 -0.481 0.000 1.149 155 L HN 0.832 nan 8.230 nan 0.000 0.499 156 Q N 3.789 123.416 119.800 -0.289 0.000 2.257 156 Q HA 0.682 5.009 4.340 -0.021 0.000 0.262 156 Q C -1.115 174.802 176.000 -0.139 0.000 0.997 156 Q CA -0.660 55.058 55.803 -0.142 0.000 0.873 156 Q CB 2.277 30.970 28.738 -0.076 0.000 1.312 156 Q HN 0.517 nan 8.270 nan 0.000 0.450 157 V N 0.681 120.550 119.914 -0.075 0.000 2.841 157 V HA 0.692 4.800 4.120 -0.021 0.000 0.310 157 V C -0.923 175.165 176.094 -0.011 0.000 1.090 157 V CA -0.823 61.442 62.300 -0.058 0.000 0.930 157 V CB 2.447 34.230 31.823 -0.067 0.000 1.014 157 V HN 0.506 nan 8.190 nan 0.000 0.425 158 V N 3.446 123.364 119.914 0.005 0.000 2.891 158 V HA 0.573 4.680 4.120 -0.021 0.000 0.304 158 V C -1.464 174.651 176.094 0.035 0.000 1.171 158 V CA -0.527 61.800 62.300 0.044 0.000 0.943 158 V CB 2.578 34.447 31.823 0.077 0.000 1.037 158 V HN 0.948 nan 8.190 nan 0.000 0.427 159 N N 6.237 124.972 118.700 0.059 0.000 2.438 159 N HA 0.726 5.454 4.740 -0.021 0.000 0.282 159 N C -1.119 174.427 175.510 0.059 0.000 1.037 159 N CA -0.130 52.940 53.050 0.033 0.000 0.942 159 N CB 1.823 40.345 38.487 0.058 0.000 1.136 159 N HN 0.612 nan 8.380 nan 0.000 0.481 160 L N 2.490 123.696 121.223 -0.028 0.000 2.455 160 L HA 0.488 4.815 4.340 -0.021 0.000 0.264 160 L C -2.455 174.361 176.870 -0.089 0.000 0.968 160 L CA -1.900 52.872 54.840 -0.114 0.000 0.827 160 L CB 3.226 45.306 42.059 0.036 0.000 1.317 160 L HN 0.270 nan 8.230 nan 0.000 0.407 161 P HA 0.205 nan 4.420 nan 0.000 0.276 161 P C -0.285 176.998 177.300 -0.029 0.000 1.235 161 P CA -0.126 62.902 63.100 -0.120 0.000 0.772 161 P CB 0.992 32.563 31.700 -0.214 0.000 0.871 162 I N 2.763 123.352 120.570 0.031 0.000 2.752 162 I HA -0.001 4.157 4.170 -0.021 0.000 0.287 162 I C 0.723 176.781 176.117 -0.098 0.000 1.188 162 I CA 0.248 61.519 61.300 -0.048 0.000 1.427 162 I CB 0.424 38.343 38.000 -0.135 0.000 1.365 162 I HN 0.102 nan 8.210 nan 0.000 0.585 163 V N 5.397 125.219 119.914 -0.153 0.000 2.630 163 V HA 0.197 4.305 4.120 -0.021 0.000 0.305 163 V C -0.107 175.865 176.094 -0.202 0.000 1.046 163 V CA -0.915 61.245 62.300 -0.234 0.000 0.934 163 V CB 1.733 33.266 31.823 -0.483 0.000 1.003 163 V HN 0.639 nan 8.190 nan 0.000 0.451 164 E N 1.856 121.953 120.200 -0.172 0.000 2.502 164 E HA -0.008 4.330 4.350 -0.021 0.000 0.261 164 E C 1.093 177.624 176.600 -0.115 0.000 0.974 164 E CA 0.300 56.628 56.400 -0.120 0.000 0.936 164 E CB 0.299 29.944 29.700 -0.091 0.000 0.926 164 E HN 0.521 nan 8.360 nan 0.000 0.459 165 R N 4.252 124.715 120.500 -0.063 0.000 2.081 165 R HA -0.111 4.216 4.340 -0.021 0.000 0.235 165 R C -0.868 175.432 176.300 0.000 0.000 1.131 165 R CA 1.392 57.483 56.100 -0.016 0.000 0.960 165 R CB -0.757 29.553 30.300 0.017 0.000 0.856 165 R HN 0.459 nan 8.270 nan 0.000 0.436 166 P HA -0.103 nan 4.420 nan 0.000 0.217 166 P C 1.214 178.515 177.300 0.003 0.000 1.150 166 P CA 0.954 64.059 63.100 0.009 0.000 0.832 166 P CB 0.056 31.758 31.700 0.004 0.000 0.787 167 V N -0.522 119.363 119.914 -0.048 0.000 2.343 167 V HA -0.276 3.832 4.120 -0.021 0.000 0.247 167 V C 2.567 178.606 176.094 -0.092 0.000 1.051 167 V CA 1.937 64.187 62.300 -0.083 0.000 1.036 167 V CB -1.534 30.180 31.823 -0.181 0.000 0.654 167 V HN 0.199 nan 8.190 nan 0.000 0.451 168 c N -0.310 118.209 118.600 -0.135 0.000 2.413 168 c HA -0.197 4.361 4.570 -0.021 0.000 0.276 168 c C 2.810 177.061 174.090 0.269 0.000 1.236 168 c CA 1.330 57.654 56.329 -0.009 0.000 1.735 168 c CB -0.898 41.592 42.510 -0.034 0.000 2.031 168 c HN 0.514 nan 8.230 nan 0.000 0.474 169 K N 0.791 121.303 120.400 0.187 0.000 2.032 169 K HA -0.142 4.165 4.320 -0.021 0.000 0.209 169 K C 1.333 178.028 176.600 0.158 0.000 1.048 169 K CA 1.727 58.120 56.287 0.177 0.000 0.927 169 K CB -0.245 32.321 32.500 0.109 0.000 0.712 169 K HN 0.397 nan 8.250 nan 0.000 0.441 170 D N -0.999 119.479 120.400 0.130 0.000 2.363 170 D HA -0.040 4.588 4.640 -0.021 0.000 0.226 170 D C 1.203 177.599 176.300 0.160 0.000 1.020 170 D CA 0.696 54.767 54.000 0.118 0.000 0.892 170 D CB 0.194 41.048 40.800 0.090 0.000 0.900 170 D HN 0.240 nan 8.370 nan 0.000 0.531 171 S N -1.905 113.934 115.700 0.231 0.000 2.535 171 S HA 0.103 4.561 4.470 -0.021 0.000 0.214 171 S C 0.891 175.646 174.600 0.259 0.000 0.980 171 S CA -0.215 58.159 58.200 0.290 0.000 0.907 171 S CB 0.651 64.147 63.200 0.494 0.000 0.790 171 S HN 0.049 nan 8.310 nan 0.000 0.510 172 T N 0.057 114.749 114.554 0.231 0.000 2.841 172 T HA 0.507 4.844 4.350 -0.021 0.000 0.296 172 T C -0.144 174.618 174.700 0.104 0.000 1.166 172 T CA -0.796 61.416 62.100 0.188 0.000 1.007 172 T CB 1.671 70.692 68.868 0.254 0.000 1.253 172 T HN 0.120 nan 8.240 nan 0.000 0.511 173 R N 0.792 121.323 120.500 0.052 0.000 2.308 173 R HA 0.313 4.640 4.340 -0.021 0.000 0.202 173 R C 0.541 176.809 176.300 -0.053 0.000 0.898 173 R CA -0.173 55.928 56.100 0.002 0.000 1.046 173 R CB 0.235 30.528 30.300 -0.011 0.000 1.026 173 R HN 0.455 nan 8.270 nan 0.000 0.512 174 I N 2.147 122.659 120.570 -0.098 0.000 2.692 174 I HA 0.001 4.158 4.170 -0.021 0.000 0.284 174 I C 0.811 176.843 176.117 -0.142 0.000 1.159 174 I CA 0.019 61.176 61.300 -0.238 0.000 1.423 174 I CB 0.397 38.049 38.000 -0.579 0.000 1.380 174 I HN 0.019 nan 8.210 nan 0.000 0.580 175 R N 5.877 126.284 120.500 -0.156 0.000 2.288 175 R HA 0.233 4.561 4.340 -0.021 0.000 0.330 175 R C -0.591 175.680 176.300 -0.048 0.000 1.069 175 R CA -0.616 55.437 56.100 -0.080 0.000 0.941 175 R CB 0.265 30.512 30.300 -0.089 0.000 0.998 175 R HN 0.340 nan 8.270 nan 0.000 0.452 176 I N 4.021 124.613 120.570 0.037 0.000 2.519 176 I HA 0.109 4.266 4.170 -0.021 0.000 0.287 176 I C 1.032 177.211 176.117 0.104 0.000 1.047 176 I CA 0.130 61.508 61.300 0.131 0.000 1.381 176 I CB 1.155 39.283 38.000 0.215 0.000 1.417 176 I HN 0.725 nan 8.210 nan 0.000 0.540 177 T N 0.349 114.981 114.554 0.130 0.000 2.926 177 T HA 0.380 4.717 4.350 -0.021 0.000 0.289 177 T C 0.479 175.250 174.700 0.119 0.000 1.054 177 T CA -0.676 61.477 62.100 0.087 0.000 1.015 177 T CB 1.650 70.546 68.868 0.047 0.000 1.167 177 T HN 0.399 nan 8.240 nan 0.000 0.526 178 D N 0.484 120.928 120.400 0.073 0.000 2.378 178 D HA -0.009 4.618 4.640 -0.021 0.000 0.222 178 D C 1.038 177.376 176.300 0.063 0.000 0.980 178 D CA 0.585 54.624 54.000 0.065 0.000 0.907 178 D CB -0.110 40.692 40.800 0.003 0.000 0.899 178 D HN 0.456 nan 8.370 nan 0.000 0.527 179 N N -0.170 118.579 118.700 0.083 0.000 2.314 179 N HA 0.083 4.810 4.740 -0.021 0.000 0.200 179 N C 0.174 175.830 175.510 0.245 0.000 1.135 179 N CA 0.244 53.360 53.050 0.109 0.000 0.835 179 N CB 0.520 39.030 38.487 0.038 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.478 180 M N 0.023 119.797 119.600 0.289 0.000 2.619 180 M HA 0.491 4.958 4.480 -0.021 0.000 0.297 180 M C -1.219 175.295 176.300 0.356 0.000 1.229 180 M CA -1.069 54.408 55.300 0.294 0.000 0.860 180 M CB 2.597 35.415 32.600 0.363 0.000 1.741 180 M HN -0.068 nan 8.290 nan 0.000 0.462 181 F N -0.122 119.904 119.950 0.126 0.000 2.645 181 F HA 0.863 5.371 4.527 -0.032 0.000 0.310 181 F C -1.115 174.538 175.800 -0.245 0.000 1.102 181 F CA -1.481 56.483 58.000 -0.059 0.000 0.952 181 F CB 0.811 39.713 39.000 -0.164 0.000 1.326 181 F HN 0.863 nan 8.300 nan 0.000 0.456 182 c N 2.031 120.459 118.600 -0.286 0.000 2.562 182 c HA 1.030 5.587 4.570 -0.021 0.000 0.332 182 c C -0.508 173.454 174.090 -0.213 0.000 1.201 182 c CA 0.031 55.963 56.329 -0.662 0.000 1.803 182 c CB 0.711 42.376 42.510 -1.408 0.000 2.328 182 c HN 1.598 nan 8.230 nan 0.000 0.500 183 A N 1.735 124.509 122.820 -0.077 0.000 2.486 183 A HA 0.733 5.040 4.320 -0.021 0.000 0.300 183 A C -1.487 176.201 177.584 0.174 0.000 1.048 183 A CA -0.449 51.616 52.037 0.046 0.000 0.696 183 A CB 0.644 19.683 19.000 0.066 0.000 1.278 183 A HN 0.899 nan 8.150 nan 0.000 0.405 184 Y N 1.167 121.580 120.300 0.189 0.000 2.326 184 Y HA 0.253 4.791 4.550 -0.019 0.000 0.333 184 Y C 1.573 177.582 175.900 0.181 0.000 1.240 184 Y CA 0.246 58.442 58.100 0.161 0.000 1.365 184 Y CB 1.071 39.585 38.460 0.089 0.000 1.289 184 Y HN 0.720 nan 8.280 nan 0.000 0.548 185 K N 1.080 121.703 120.400 0.371 0.000 2.400 185 K HA 0.032 4.339 4.320 -0.021 0.000 0.194 185 K C 0.061 176.758 176.600 0.162 0.000 1.033 185 K CA 0.047 56.497 56.287 0.273 0.000 1.021 185 K CB 0.101 32.752 32.500 0.252 0.000 0.808 185 K HN 0.583 nan 8.250 nan 0.000 0.505 186 K N 1.332 121.525 120.400 -0.345 0.000 4.127 186 K HA -0.248 4.059 4.320 -0.021 0.000 0.554 186 K C -0.127 176.220 176.600 -0.423 0.000 2.533 186 K CA 1.190 57.141 56.287 -0.560 0.000 1.971 186 K CB 0.062 31.833 32.500 -1.215 0.000 1.601 186 K HN 0.238 nan 8.250 nan 0.000 0.443 187 R N -0.499 119.885 120.500 -0.192 0.000 3.076 187 R HA 0.754 5.081 4.340 -0.021 0.000 0.239 187 R C -0.174 176.240 176.300 0.191 0.000 1.392 187 R CA -0.594 55.537 56.100 0.051 0.000 1.044 187 R CB 1.904 32.218 30.300 0.024 0.000 1.389 187 R HN 0.869 nan 8.270 nan 0.000 0.498 188 G N 0.753 109.654 108.800 0.169 0.000 2.453 188 G HA2 0.218 4.165 3.960 -0.021 0.000 0.665 188 G HA3 0.218 4.165 3.960 -0.021 0.000 0.665 188 G C -1.933 173.061 174.900 0.156 0.000 1.411 188 G CA -0.567 44.631 45.100 0.164 0.000 0.889 188 G HN 0.585 nan 8.290 nan 0.000 0.651 189 D N -0.729 119.747 120.400 0.128 0.000 2.755 189 D HA 0.747 5.374 4.640 -0.021 0.000 0.277 189 D C 0.252 176.625 176.300 0.121 0.000 1.261 189 D CA 0.655 54.731 54.000 0.126 0.000 0.759 189 D CB 1.444 42.293 40.800 0.081 0.000 1.279 189 D HN 1.307 nan 8.370 nan 0.000 0.420 190 A N 0.009 122.906 122.820 0.129 0.000 2.257 190 A HA 0.746 5.053 4.320 -0.021 0.000 0.289 190 A C -0.069 177.561 177.584 0.076 0.000 1.095 190 A CA -0.199 51.904 52.037 0.111 0.000 0.836 190 A CB 0.795 19.863 19.000 0.113 0.000 1.111 190 A HN 0.642 nan 8.150 nan 0.000 0.497 191 c N -1.073 117.575 118.600 0.080 0.000 3.335 191 c HA 0.527 5.085 4.570 -0.021 0.000 0.356 191 c C -0.100 174.046 174.090 0.093 0.000 1.570 191 c CA -0.530 55.845 56.329 0.077 0.000 1.271 191 c CB 1.070 43.623 42.510 0.072 0.000 1.873 191 c HN 1.016 nan 8.230 nan 0.000 0.439 192 E N 0.192 120.447 120.200 0.091 0.000 2.585 192 E HA 0.344 4.681 4.350 -0.021 0.000 0.252 192 E C 0.985 177.653 176.600 0.114 0.000 0.981 192 E CA 1.511 57.972 56.400 0.103 0.000 0.943 192 E CB -0.088 29.663 29.700 0.085 0.000 0.923 192 E HN 1.283 nan 8.360 nan 0.000 0.486 193 G N 4.487 113.368 108.800 0.134 0.000 2.218 193 G HA2 -0.213 3.735 3.960 -0.021 0.000 0.216 193 G HA3 -0.213 3.735 3.960 -0.021 0.000 0.216 193 G C 0.625 175.628 174.900 0.172 0.000 0.994 193 G CA 0.199 45.388 45.100 0.148 0.000 0.637 193 G HN 0.649 nan 8.290 nan 0.000 0.505 194 D N 0.974 121.466 120.400 0.153 0.000 2.305 194 D HA 0.182 4.809 4.640 -0.021 0.000 0.206 194 D C 1.464 177.854 176.300 0.150 0.000 0.974 194 D CA 0.753 54.841 54.000 0.147 0.000 0.871 194 D CB 0.045 40.919 40.800 0.122 0.000 0.947 194 D HN 0.350 nan 8.370 nan 0.000 0.516 195 S N -0.548 115.244 115.700 0.154 0.000 2.561 195 S HA 0.258 4.715 4.470 -0.021 0.000 0.294 195 S C 1.555 176.210 174.600 0.091 0.000 1.294 195 S CA 0.928 59.220 58.200 0.152 0.000 1.055 195 S CB 0.814 64.148 63.200 0.224 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 2.051 110.901 108.800 0.084 0.000 2.241 196 G HA2 -0.189 3.758 3.960 -0.021 0.000 0.244 196 G HA3 -0.189 3.758 3.960 -0.021 0.000 0.244 196 G C 0.429 175.420 174.900 0.151 0.000 0.998 196 G CA 0.001 45.150 45.100 0.083 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.519 197 G N 0.779 109.681 108.800 0.170 0.000 2.616 197 G HA2 0.618 4.565 3.960 -0.021 0.000 0.268 197 G HA3 0.618 4.565 3.960 -0.021 0.000 0.268 197 G C -2.256 172.780 174.900 0.226 0.000 1.213 197 G CA -0.270 44.942 45.100 0.185 0.000 0.926 197 G HN 0.383 nan 8.290 nan 0.000 0.523 198 P HA 0.345 nan 4.420 nan 0.000 0.293 198 P C -1.518 175.949 177.300 0.278 0.000 1.291 198 P CA -0.732 62.520 63.100 0.252 0.000 0.867 198 P CB 1.787 33.611 31.700 0.206 0.000 1.074 199 F N 4.441 124.481 119.950 0.150 0.000 2.332 199 F HA 0.388 4.907 4.527 -0.015 0.000 0.368 199 F C -0.458 175.405 175.800 0.105 0.000 1.110 199 F CA -0.637 57.404 58.000 0.069 0.000 1.087 199 F CB 0.502 39.446 39.000 -0.093 0.000 1.235 199 F HN 0.146 nan 8.300 nan 0.000 0.470 200 V N 4.155 124.022 119.914 -0.079 0.000 2.975 200 V HA 0.709 4.816 4.120 -0.021 0.000 0.318 200 V C -0.560 175.568 176.094 0.057 0.000 1.077 200 V CA -0.948 61.404 62.300 0.086 0.000 1.000 200 V CB 2.063 33.996 31.823 0.183 0.000 1.066 200 V HN 0.794 nan 8.190 nan 0.000 0.452 201 M N 2.082 121.803 119.600 0.202 0.000 2.433 201 M HA 0.507 4.975 4.480 -0.021 0.000 0.290 201 M C -0.997 175.256 176.300 -0.079 0.000 1.173 201 M CA -0.528 54.811 55.300 0.065 0.000 0.905 201 M CB 2.768 35.388 32.600 0.034 0.000 1.692 201 M HN 0.793 nan 8.290 nan 0.000 0.462 202 K N 1.430 121.524 120.400 -0.510 0.000 2.281 202 K HA 0.377 4.684 4.320 -0.021 0.000 0.272 202 K C 0.272 176.641 176.600 -0.384 0.000 1.048 202 K CA -0.137 55.634 56.287 -0.860 0.000 0.898 202 K CB 1.449 33.012 32.500 -1.562 0.000 1.128 202 K HN 0.746 nan 8.250 nan 0.000 0.460 203 S N 3.874 119.473 115.700 -0.169 0.000 2.138 203 S HA -0.208 4.249 4.470 -0.021 0.000 0.186 203 S C 0.904 175.422 174.600 -0.137 0.000 1.409 203 S CA 1.451 59.600 58.200 -0.084 0.000 2.447 203 S CB -0.386 62.855 63.200 0.068 0.000 0.289 203 S HN 1.046 nan 8.310 nan 0.000 0.349 204 N N 0.900 119.597 118.700 -0.005 0.000 2.178 204 N HA -0.369 4.358 4.740 -0.021 0.000 0.229 204 N C -0.380 175.124 175.510 -0.010 0.000 1.390 204 N CA 1.104 54.161 53.050 0.011 0.000 0.820 204 N CB -1.569 36.950 38.487 0.054 0.000 1.303 204 N HN 0.653 nan 8.380 nan 0.000 0.628 205 N N -0.750 117.920 118.700 -0.049 0.000 2.735 205 N HA -0.166 4.561 4.740 -0.021 0.000 0.248 205 N C -0.889 174.547 175.510 -0.124 0.000 1.083 205 N CA 1.221 54.206 53.050 -0.108 0.000 0.703 205 N CB -0.797 37.648 38.487 -0.071 0.000 1.005 205 N HN 0.640 nan 8.380 nan 0.000 0.550 206 R N -0.889 119.540 120.500 -0.119 0.000 2.711 206 R HA 0.405 4.732 4.340 -0.021 0.000 0.284 206 R C -0.446 175.689 176.300 -0.274 0.000 0.968 206 R CA -0.575 55.431 56.100 -0.157 0.000 0.924 206 R CB 0.962 31.135 30.300 -0.212 0.000 1.162 206 R HN 0.045 nan 8.270 nan 0.000 0.465 207 W N 1.767 122.922 121.300 -0.241 0.000 2.316 207 W HA 0.290 4.936 4.660 -0.023 0.000 0.311 207 W C -0.482 175.703 176.519 -0.557 0.000 1.217 207 W CA 0.087 57.266 57.345 -0.276 0.000 1.199 207 W CB 0.542 29.839 29.460 -0.272 0.000 1.202 207 W HN 0.384 nan 8.180 nan 0.000 0.528 208 Y N 1.261 121.556 120.300 -0.010 0.000 2.409 208 Y HA 0.223 4.761 4.550 -0.020 0.000 0.343 208 Y C 0.088 175.973 175.900 -0.025 0.000 0.973 208 Y CA -1.337 56.730 58.100 -0.055 0.000 1.064 208 Y CB 1.909 40.349 38.460 -0.034 0.000 1.207 208 Y HN 0.295 nan 8.280 nan 0.000 0.452 209 Q N 3.470 123.336 119.800 0.110 0.000 2.377 209 Q HA 0.222 4.549 4.340 -0.021 0.000 0.249 209 Q C -0.006 176.133 176.000 0.232 0.000 1.005 209 Q CA -0.391 55.492 55.803 0.133 0.000 0.912 209 Q CB 0.640 29.418 28.738 0.067 0.000 1.223 209 Q HN 0.760 nan 8.270 nan 0.000 0.459 210 M N 1.769 121.545 119.600 0.293 0.000 2.486 210 M HA 0.282 4.749 4.480 -0.021 0.000 0.264 210 M C 0.747 177.269 176.300 0.369 0.000 1.125 210 M CA 0.535 55.988 55.300 0.255 0.000 1.144 210 M CB 0.061 32.761 32.600 0.167 0.000 1.353 210 M HN 0.548 nan 8.290 nan 0.000 0.466 211 G N 0.229 109.324 108.800 0.491 0.000 2.694 211 G HA2 0.730 4.678 3.960 -0.021 0.000 0.290 211 G HA3 0.730 4.678 3.960 -0.021 0.000 0.290 211 G C -1.515 173.607 174.900 0.369 0.000 1.386 211 G CA -0.584 44.772 45.100 0.427 0.000 0.872 211 G HN 0.126 nan 8.290 nan 0.000 0.475 212 I N 0.752 121.504 120.570 0.303 0.000 2.466 212 I HA 0.242 4.399 4.170 -0.021 0.000 0.289 212 I C 0.041 176.315 176.117 0.262 0.000 1.026 212 I CA -1.015 60.455 61.300 0.283 0.000 1.078 212 I CB 2.308 40.434 38.000 0.211 0.000 1.249 212 I HN 0.152 nan 8.210 nan 0.000 0.429 213 V N 5.243 125.325 119.914 0.280 0.000 2.539 213 V HA -0.073 4.034 4.120 -0.021 0.000 0.300 213 V C 0.905 177.024 176.094 0.043 0.000 1.019 213 V CA 0.857 63.186 62.300 0.047 0.000 1.160 213 V CB 0.650 32.548 31.823 0.125 0.000 0.901 213 V HN 0.979 nan 8.190 nan 0.000 0.481 214 S N 5.087 120.737 115.700 -0.084 0.000 3.066 214 S HA 0.346 4.803 4.470 -0.021 0.000 0.235 214 S C -0.013 174.745 174.600 0.264 0.000 0.995 214 S CA 0.039 58.351 58.200 0.188 0.000 0.835 214 S CB 0.522 63.850 63.200 0.213 0.000 0.814 214 S HN 0.880 nan 8.310 nan 0.000 0.594 215 W N -0.221 121.038 121.300 -0.068 0.000 2.959 215 W HA 0.659 5.300 4.660 -0.032 0.000 0.358 215 W C -0.447 176.071 176.519 -0.002 0.000 1.228 215 W CA -0.571 56.734 57.345 -0.066 0.000 1.183 215 W CB 0.322 29.712 29.460 -0.116 0.000 1.467 215 W HN 0.501 nan 8.180 nan 0.000 0.578 216 G N -0.123 108.880 108.800 0.339 0.000 2.495 216 G HA2 0.437 4.384 3.960 -0.021 0.000 0.294 216 G HA3 0.437 4.384 3.960 -0.021 0.000 0.294 216 G C -2.248 172.827 174.900 0.292 0.000 1.397 216 G CA -0.736 44.501 45.100 0.229 0.000 0.790 216 G HN 0.660 nan 8.290 nan 0.000 0.486 220 c N 0.720 119.344 118.600 0.041 0.000 3.370 220 c HA 0.804 5.362 4.570 -0.021 0.000 0.190 220 c C 0.133 174.240 174.090 0.028 0.000 1.647 220 c CA -0.605 55.748 56.329 0.039 0.000 1.277 220 c CB -1.370 41.169 42.510 0.048 0.000 2.037 220 c HN 0.620 nan 8.230 nan 0.000 0.537 221 R N 0.187 120.674 120.500 -0.021 0.000 3.329 221 R HA 0.119 4.446 4.340 -0.021 0.000 0.251 221 R C -2.183 174.076 176.300 -0.068 0.000 1.023 221 R CA -0.678 55.406 56.100 -0.027 0.000 1.009 221 R CB 0.753 31.044 30.300 -0.015 0.000 1.250 221 R HN 0.189 nan 8.270 nan 0.000 0.518 222 D N 0.405 120.777 120.400 -0.047 0.000 2.458 222 D HA 0.263 4.890 4.640 -0.021 0.000 0.243 222 D C 1.382 177.633 176.300 -0.082 0.000 1.146 222 D CA 2.229 56.195 54.000 -0.057 0.000 0.877 222 D CB 0.839 41.629 40.800 -0.017 0.000 1.176 222 D HN 0.738 nan 8.370 nan 0.000 0.461 223 G N 1.667 110.382 108.800 -0.140 0.000 2.179 223 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.260 223 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.260 223 G C 0.295 175.069 174.900 -0.211 0.000 0.977 223 G CA 0.201 45.239 45.100 -0.103 0.000 0.641 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.453 119.731 120.400 -0.360 0.000 2.208 224 K HA 0.771 5.079 4.320 -0.021 0.000 0.247 224 K C -0.932 175.286 176.600 -0.636 0.000 0.953 224 K CA -0.727 55.397 56.287 -0.271 0.000 0.837 224 K CB 1.625 34.090 32.500 -0.058 0.000 1.131 224 K HN 0.193 nan 8.250 nan 0.000 0.431 225 Y N -1.280 119.043 120.300 0.039 0.000 2.545 225 Y HA 0.444 4.983 4.550 -0.019 0.000 0.348 225 Y C 0.826 176.620 175.900 -0.178 0.000 1.002 225 Y CA -0.982 57.059 58.100 -0.098 0.000 1.039 225 Y CB 2.109 40.414 38.460 -0.258 0.000 1.271 225 Y HN 0.704 nan 8.280 nan 0.000 0.467 226 G N 1.281 110.042 108.800 -0.065 0.000 2.444 226 G HA2 0.465 4.413 3.960 -0.021 0.000 0.268 226 G HA3 0.465 4.413 3.960 -0.021 0.000 0.268 226 G C -1.461 173.061 174.900 -0.630 0.000 1.203 226 G CA -0.152 44.800 45.100 -0.246 0.000 0.835 226 G HN 0.328 nan 8.290 nan 0.000 0.543 227 F N 0.159 119.520 119.950 -0.983 0.000 2.480 227 F HA 0.573 5.083 4.527 -0.028 0.000 0.329 227 F C -0.441 174.649 175.800 -1.183 0.000 1.091 227 F CA -0.424 56.923 58.000 -1.089 0.000 0.972 227 F CB 2.110 40.043 39.000 -1.778 0.000 1.150 227 F HN 0.327 nan 8.300 nan 0.000 0.467 228 Y N -0.113 119.802 120.300 -0.642 0.000 2.499 228 Y HA 0.411 4.945 4.550 -0.026 0.000 0.347 228 Y C 0.194 175.810 175.900 -0.473 0.000 0.987 228 Y CA -1.361 56.354 58.100 -0.641 0.000 1.044 228 Y CB 1.656 39.384 38.460 -1.220 0.000 1.245 228 Y HN 0.417 nan 8.280 nan 0.000 0.461 229 T N 2.489 117.037 114.554 -0.009 0.000 2.916 229 T HA -0.046 4.291 4.350 -0.021 0.000 0.303 229 T C -0.315 174.509 174.700 0.207 0.000 1.025 229 T CA 0.040 62.214 62.100 0.123 0.000 1.142 229 T CB -0.117 68.849 68.868 0.164 0.000 0.947 229 T HN 0.455 nan 8.240 nan 0.000 0.544 230 H N 4.001 123.196 119.070 0.208 0.000 2.911 230 H HA 0.230 4.793 4.556 0.012 0.000 0.273 230 H C 0.913 176.398 175.328 0.262 0.000 1.157 230 H CA -0.546 55.714 56.048 0.353 0.000 1.402 230 H CB 0.188 30.137 29.762 0.311 0.000 1.463 230 H HN 0.374 nan 8.280 nan 0.000 0.475 231 V N 6.022 126.191 119.914 0.426 0.000 2.295 231 V HA -0.274 3.833 4.120 -0.021 0.000 0.246 231 V C 2.202 178.506 176.094 0.351 0.000 1.049 231 V CA 1.864 64.371 62.300 0.344 0.000 1.024 231 V CB -0.875 31.128 31.823 0.300 0.000 0.648 231 V HN 0.623 nan 8.190 nan 0.000 0.447 232 F N 1.152 121.303 119.950 0.336 0.000 2.126 232 F HA -0.163 4.353 4.527 -0.018 0.000 0.299 232 F C 2.522 178.440 175.800 0.197 0.000 1.096 232 F CA 1.712 59.861 58.000 0.247 0.000 1.255 232 F CB -0.358 38.777 39.000 0.226 0.000 0.997 232 F HN -0.071 nan 8.300 nan 0.000 0.479 233 R N 0.030 120.550 120.500 0.033 0.000 2.237 233 R HA -0.030 4.298 4.340 -0.021 0.000 0.219 233 R C 1.256 177.449 176.300 -0.178 0.000 1.080 233 R CA 0.996 56.940 56.100 -0.261 0.000 0.995 233 R CB -0.261 29.836 30.300 -0.339 0.000 0.875 233 R HN 0.373 nan 8.270 nan 0.000 0.462 234 L N -0.503 120.698 121.223 -0.036 0.000 3.014 234 L HA 0.153 4.480 4.340 -0.021 0.000 0.263 234 L C 1.750 178.712 176.870 0.153 0.000 1.207 234 L CA -0.081 54.816 54.840 0.095 0.000 1.017 234 L CB 0.322 42.482 42.059 0.169 0.000 1.360 234 L HN -0.081 nan 8.230 nan 0.000 0.560 235 K N 0.804 121.184 120.400 -0.033 0.000 2.217 235 K HA -0.124 4.183 4.320 -0.021 0.000 0.202 235 K C 1.815 178.403 176.600 -0.020 0.000 1.051 235 K CA 1.027 57.304 56.287 -0.016 0.000 0.952 235 K CB 0.281 32.724 32.500 -0.095 0.000 0.736 235 K HN 0.197 nan 8.250 nan 0.000 0.453 236 K N -0.538 119.839 120.400 -0.038 0.000 2.097 236 K HA -0.191 4.116 4.320 -0.021 0.000 0.206 236 K C 1.708 178.330 176.600 0.037 0.000 1.049 236 K CA 1.582 57.859 56.287 -0.015 0.000 0.933 236 K CB -0.185 32.305 32.500 -0.017 0.000 0.717 236 K HN 0.272 nan 8.250 nan 0.000 0.442 237 W N 1.405 122.682 121.300 -0.038 0.000 2.381 237 W HA -0.097 4.551 4.660 -0.019 0.000 0.301 237 W C 1.384 177.859 176.519 -0.074 0.000 1.205 237 W CA 1.111 58.429 57.345 -0.045 0.000 1.285 237 W CB -0.201 29.255 29.460 -0.006 0.000 1.133 237 W HN -0.086 nan 8.180 nan 0.000 0.521 238 I N 0.658 121.161 120.570 -0.112 0.000 2.127 238 I HA -0.371 3.787 4.170 -0.021 0.000 0.241 238 I C 2.531 178.346 176.117 -0.503 0.000 1.075 238 I CA 1.935 62.988 61.300 -0.412 0.000 1.334 238 I CB -0.784 37.173 38.000 -0.072 0.000 1.040 238 I HN 0.066 nan 8.210 nan 0.000 0.405 239 Q N 1.190 120.810 119.800 -0.300 0.000 2.124 239 Q HA -0.235 4.093 4.340 -0.021 0.000 0.202 239 Q C 2.061 177.866 176.000 -0.325 0.000 0.977 239 Q CA 1.727 57.366 55.803 -0.274 0.000 0.850 239 Q CB -0.219 28.428 28.738 -0.152 0.000 0.901 239 Q HN 0.340 nan 8.270 nan 0.000 0.429 240 K N -1.151 119.049 120.400 -0.333 0.000 2.097 240 K HA -0.072 4.235 4.320 -0.021 0.000 0.205 240 K C 1.758 178.108 176.600 -0.416 0.000 1.050 240 K CA 1.210 57.310 56.287 -0.311 0.000 0.938 240 K CB 0.039 32.401 32.500 -0.229 0.000 0.718 240 K HN 0.109 nan 8.250 nan 0.000 0.442 241 V N 1.274 120.819 119.914 -0.615 0.000 2.323 241 V HA -0.210 3.897 4.120 -0.021 0.000 0.244 241 V C 2.199 177.955 176.094 -0.563 0.000 1.041 241 V CA 1.597 63.544 62.300 -0.587 0.000 1.025 241 V CB -0.243 30.977 31.823 -1.006 0.000 0.656 241 V HN 0.307 nan 8.190 nan 0.000 0.451 242 I N -0.012 120.087 120.570 -0.784 0.000 2.252 242 I HA -0.192 3.965 4.170 -0.021 0.000 0.245 242 I C 2.201 178.115 176.117 -0.338 0.000 1.102 242 I CA 1.417 62.239 61.300 -0.798 0.000 1.385 242 I CB -0.388 37.053 38.000 -0.931 0.000 1.064 242 I HN 0.297 nan 8.210 nan 0.000 0.414 243 D N 0.238 120.456 120.400 -0.304 0.000 2.117 243 D HA -0.228 4.399 4.640 -0.021 0.000 0.198 243 D C 2.084 178.255 176.300 -0.215 0.000 0.982 243 D CA 1.134 55.011 54.000 -0.205 0.000 0.828 243 D CB -0.194 40.491 40.800 -0.192 0.000 0.967 243 D HN 0.365 nan 8.370 nan 0.000 0.464 244 Q N -1.357 118.239 119.800 -0.340 0.000 2.123 244 Q HA -0.060 4.268 4.340 -0.021 0.000 0.199 244 Q C -0.024 175.661 176.000 -0.524 0.000 0.966 244 Q CA 0.789 56.269 55.803 -0.539 0.000 0.845 244 Q CB 0.217 28.396 28.738 -0.932 0.000 0.907 244 Q HN 0.103 nan 8.270 nan 0.000 0.439 245 F N 0.000 119.915 119.950 -0.058 0.000 2.286 245 F HA 0.000 4.512 4.527 -0.024 0.000 0.279 245 F CA 0.000 58.053 58.000 0.088 0.000 1.383 245 F CB 0.000 39.040 39.000 0.067 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574