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 2flb_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 17 V N 4.430 124.362 119.914 0.030 0.000 2.383 17 V HA 0.671 4.792 4.120 0.001 0.000 0.275 17 V C 1.187 177.284 176.094 0.005 0.000 1.036 17 V CA 0.498 62.807 62.300 0.016 0.000 0.889 17 V CB 0.975 32.809 31.823 0.020 0.000 0.985 17 V HN 1.154 nan 8.190 nan 0.000 0.459 18 G N 3.601 112.392 108.800 -0.015 0.000 2.143 18 G HA2 -0.154 3.806 3.960 0.001 0.000 0.248 18 G HA3 -0.154 3.806 3.960 0.001 0.000 0.248 18 G C 0.505 175.385 174.900 -0.033 0.000 0.991 18 G CA 0.177 45.255 45.100 -0.038 0.000 0.689 18 G HN 1.256 nan 8.290 nan 0.000 0.522 19 G N -0.868 107.924 108.800 -0.015 0.000 2.630 19 G HA2 0.701 4.661 3.960 0.001 0.000 0.223 19 G HA3 0.701 4.661 3.960 0.001 0.000 0.223 19 G C 0.017 174.903 174.900 -0.023 0.000 1.434 19 G CA -0.143 44.950 45.100 -0.013 0.000 1.057 19 G HN 0.495 nan 8.290 nan 0.000 0.570 20 K N -1.855 118.529 120.400 -0.026 0.000 2.466 20 K HA 0.515 4.836 4.320 0.001 0.000 0.260 20 K C -1.321 175.260 176.600 -0.032 0.000 1.011 20 K CA -0.819 55.452 56.287 -0.026 0.000 0.871 20 K CB 2.553 35.038 32.500 -0.024 0.000 1.404 20 K HN 0.189 nan 8.250 nan 0.000 0.450 21 V N 1.483 121.386 119.914 -0.018 0.000 2.488 21 V HA 0.007 4.128 4.120 0.001 0.000 0.277 21 V C 0.042 176.135 176.094 -0.002 0.000 1.046 21 V CA -0.572 61.725 62.300 -0.005 0.000 0.986 21 V CB 0.987 32.830 31.823 0.033 0.000 0.989 21 V HN 0.805 nan 8.190 nan 0.000 0.475 22 c N 9.765 128.352 118.600 -0.022 0.000 2.663 22 c HA 0.255 4.826 4.570 0.001 0.000 0.398 22 c C -1.760 172.316 174.090 -0.024 0.000 1.356 22 c CA -1.535 54.759 56.329 -0.058 0.000 1.629 22 c CB -0.572 41.862 42.510 -0.126 0.000 2.402 22 c HN 0.748 nan 8.230 nan 0.000 0.598 23 P HA -0.006 nan 4.420 nan 0.000 0.266 23 P C -0.595 176.548 177.300 -0.262 0.000 1.186 23 P CA 0.307 63.339 63.100 -0.114 0.000 0.767 23 P CB 0.410 32.053 31.700 -0.095 0.000 0.820 24 K N 2.252 122.388 120.400 -0.440 0.000 2.436 24 K HA 0.204 4.525 4.320 0.001 0.000 0.282 24 K C 1.142 177.605 176.600 -0.229 0.000 1.044 24 K CA 0.949 56.880 56.287 -0.593 0.000 1.028 24 K CB -0.831 31.345 32.500 -0.539 0.000 0.919 24 K HN 0.780 nan 8.250 nan 0.000 0.474 25 G N 3.560 112.251 108.800 -0.181 0.000 2.194 25 G HA2 -0.233 3.728 3.960 0.001 0.000 0.236 25 G HA3 -0.233 3.728 3.960 0.001 0.000 0.236 25 G C 0.469 175.177 174.900 -0.320 0.000 0.987 25 G CA 0.265 45.252 45.100 -0.189 0.000 0.635 25 G HN 0.760 nan 8.290 nan 0.000 0.520 26 E N -0.849 119.161 120.200 -0.316 0.000 2.479 26 E HA 0.222 4.573 4.350 0.001 0.000 0.193 26 E C 0.420 176.698 176.600 -0.537 0.000 1.049 26 E CA 0.454 56.632 56.400 -0.369 0.000 0.870 26 E CB 0.221 29.762 29.700 -0.264 0.000 0.944 26 E HN 0.442 nan 8.360 nan 0.000 0.492 27 c N 1.821 120.083 118.600 -0.564 0.000 2.975 27 c HA 0.212 4.783 4.570 0.001 0.000 0.234 27 c C -1.368 172.187 174.090 -0.892 0.000 1.666 27 c CA -1.090 54.789 56.329 -0.749 0.000 1.534 27 c CB -0.045 42.211 42.510 -0.424 0.000 2.642 27 c HN 0.286 nan 8.230 nan 0.000 0.516 28 P HA -0.106 nan 4.420 nan 0.000 0.225 28 P C 0.851 177.927 177.300 -0.373 0.000 1.148 28 P CA 1.390 64.117 63.100 -0.621 0.000 0.779 28 P CB -0.013 31.366 31.700 -0.535 0.000 0.780 29 W N -0.527 120.765 121.300 -0.014 0.000 3.139 29 W HA 0.329 4.990 4.660 0.001 0.000 0.260 29 W C 0.776 177.331 176.519 0.060 0.000 1.312 29 W CA -0.578 56.785 57.345 0.031 0.000 1.606 29 W CB -1.609 27.869 29.460 0.030 0.000 1.118 29 W HN -0.131 nan 8.180 nan 0.000 0.675 30 Q N 2.227 122.054 119.800 0.045 0.000 2.263 30 Q HA 0.212 4.553 4.340 0.001 0.000 0.289 30 Q C -0.552 175.578 176.000 0.218 0.000 1.061 30 Q CA 0.330 56.213 55.803 0.134 0.000 0.927 30 Q CB 0.735 29.466 28.738 -0.012 0.000 1.154 30 Q HN 0.114 nan 8.270 nan 0.000 0.378 31 V N 5.117 125.184 119.914 0.255 0.000 2.667 31 V HA 0.530 4.650 4.120 0.001 0.000 0.308 31 V C -0.851 175.430 176.094 0.313 0.000 1.048 31 V CA -1.015 61.435 62.300 0.250 0.000 0.928 31 V CB 1.699 33.647 31.823 0.207 0.000 1.004 31 V HN 0.758 nan 8.190 nan 0.000 0.444 32 L N 4.872 126.233 121.223 0.230 0.000 2.356 32 L HA 0.636 4.977 4.340 0.001 0.000 0.277 32 L C -0.908 176.005 176.870 0.072 0.000 0.996 32 L CA -0.030 54.903 54.840 0.155 0.000 0.822 32 L CB 1.389 43.381 42.059 -0.111 0.000 1.256 32 L HN 0.528 nan 8.230 nan 0.000 0.413 33 L N 5.942 127.208 121.223 0.072 0.000 2.309 33 L HA 0.591 4.932 4.340 0.001 0.000 0.282 33 L C -0.797 176.074 176.870 0.002 0.000 1.036 33 L CA -0.586 54.286 54.840 0.055 0.000 0.806 33 L CB 1.472 43.578 42.059 0.077 0.000 1.220 33 L HN 0.532 nan 8.230 nan 0.000 0.429 34 L N 3.382 124.601 121.223 -0.006 0.000 2.386 34 L HA 0.703 5.044 4.340 0.001 0.000 0.271 34 L C -0.430 176.423 176.870 -0.028 0.000 0.993 34 L CA -0.670 54.149 54.840 -0.035 0.000 0.819 34 L CB 2.250 44.281 42.059 -0.048 0.000 1.294 34 L HN 0.291 nan 8.230 nan 0.000 0.414 38 G N 0.628 109.403 108.800 -0.041 0.000 2.245 38 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 38 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 38 G C 0.285 175.151 174.900 -0.056 0.000 0.985 38 G CA 0.383 45.455 45.100 -0.048 0.000 0.625 38 G HN 0.758 nan 8.290 nan 0.000 0.536 39 A N 0.398 123.186 122.820 -0.054 0.000 2.289 39 A HA 0.693 5.014 4.320 0.001 0.000 0.298 39 A C 0.589 178.138 177.584 -0.059 0.000 1.208 39 A CA 0.670 52.674 52.037 -0.055 0.000 0.845 39 A CB 0.539 19.509 19.000 -0.049 0.000 1.125 39 A HN 0.879 nan 8.150 nan 0.000 0.517 40 Q N 1.702 121.465 119.800 -0.063 0.000 2.398 40 Q HA 0.014 4.355 4.340 0.001 0.000 0.329 40 Q C 0.104 176.078 176.000 -0.043 0.000 1.079 40 Q CA 0.321 56.091 55.803 -0.055 0.000 1.041 40 Q CB 0.283 28.992 28.738 -0.048 0.000 1.084 40 Q HN 0.785 nan 8.270 nan 0.000 0.386 41 L N 4.416 125.610 121.223 -0.049 0.000 2.453 41 L HA 0.368 4.708 4.340 0.001 0.000 0.190 41 L C -0.418 176.404 176.870 -0.080 0.000 1.093 41 L CA 0.972 55.762 54.840 -0.084 0.000 0.834 41 L CB 0.976 42.960 42.059 -0.125 0.000 1.090 41 L HN 0.842 nan 8.230 nan 0.000 0.489 42 c N -2.133 116.440 118.600 -0.045 0.000 3.259 42 c HA 0.662 5.233 4.570 0.001 0.000 0.344 42 c C 0.413 174.547 174.090 0.073 0.000 1.401 42 c CA -0.834 55.482 56.329 -0.022 0.000 1.219 42 c CB 0.771 43.191 42.510 -0.150 0.000 1.521 42 c HN 0.545 nan 8.230 nan 0.000 0.455 43 G N -0.328 108.541 108.800 0.114 0.000 2.543 43 G HA2 0.745 4.706 3.960 0.001 0.000 0.290 43 G HA3 0.745 4.706 3.960 0.001 0.000 0.290 43 G C -0.169 174.827 174.900 0.160 0.000 1.310 43 G CA 0.323 45.533 45.100 0.184 0.000 1.025 43 G HN 1.518 nan 8.290 nan 0.000 0.502 44 G N -2.413 106.504 108.800 0.194 0.000 2.559 44 G HA2 0.557 4.518 3.960 0.001 0.000 0.291 44 G HA3 0.557 4.518 3.960 0.001 0.000 0.291 44 G C -1.391 173.640 174.900 0.219 0.000 1.424 44 G CA -0.368 44.851 45.100 0.197 0.000 0.786 44 G HN 0.713 nan 8.290 nan 0.000 0.485 45 T N 0.456 115.145 114.554 0.224 0.000 2.881 45 T HA 0.453 4.804 4.350 0.001 0.000 0.290 45 T C -0.856 173.989 174.700 0.243 0.000 1.000 45 T CA -0.395 61.855 62.100 0.250 0.000 0.978 45 T CB 1.802 70.804 68.868 0.223 0.000 0.997 45 T HN 0.544 nan 8.240 nan 0.000 0.443 46 L N 5.284 126.671 121.223 0.273 0.000 2.325 46 L HA 0.415 4.756 4.340 0.001 0.000 0.284 46 L C 0.993 178.000 176.870 0.229 0.000 1.089 46 L CA 0.009 54.997 54.840 0.247 0.000 0.836 46 L CB -0.179 42.029 42.059 0.247 0.000 1.184 46 L HN 0.761 nan 8.230 nan 0.000 0.444 47 I N 1.145 121.844 120.570 0.214 0.000 3.645 47 I HA 0.355 4.526 4.170 0.001 0.000 0.300 47 I C -0.058 176.165 176.117 0.177 0.000 1.260 47 I CA -0.106 61.298 61.300 0.173 0.000 1.365 47 I CB -0.235 37.855 38.000 0.151 0.000 1.077 47 I HN 0.688 nan 8.210 nan 0.000 0.439 48 N N -0.822 118.008 118.700 0.217 0.000 3.261 48 N HA 0.068 4.808 4.740 0.001 0.000 0.248 48 N C 0.563 176.182 175.510 0.181 0.000 1.498 48 N CA -0.044 53.123 53.050 0.194 0.000 0.884 48 N CB 0.329 38.940 38.487 0.207 0.000 1.428 48 N HN -0.034 nan 8.380 nan 0.000 0.517 49 T N -2.231 112.403 114.554 0.133 0.000 2.918 49 T HA -0.167 4.184 4.350 0.001 0.000 0.271 49 T C 1.300 176.024 174.700 0.040 0.000 1.104 49 T CA 1.761 63.912 62.100 0.086 0.000 1.114 49 T CB -0.876 68.029 68.868 0.062 0.000 0.855 49 T HN 0.662 nan 8.240 nan 0.000 0.518 50 I N -5.529 115.046 120.570 0.010 0.000 4.240 50 I HA 0.579 4.750 4.170 0.001 0.000 0.331 50 I C -0.458 175.484 176.117 -0.291 0.000 1.381 50 I CA -1.306 59.875 61.300 -0.198 0.000 1.136 50 I CB 0.180 37.928 38.000 -0.420 0.000 1.137 50 I HN 0.028 nan 8.210 nan 0.000 0.411 51 W N 0.973 122.303 121.300 0.051 0.000 2.739 51 W HA 0.713 5.374 4.660 0.001 0.000 0.331 51 W C -1.011 175.556 176.519 0.080 0.000 1.049 51 W CA -0.983 56.393 57.345 0.052 0.000 1.234 51 W CB 2.191 31.674 29.460 0.039 0.000 1.404 51 W HN -0.373 nan 8.180 nan 0.000 0.477 52 V N 4.052 124.181 119.914 0.358 0.000 2.540 52 V HA 0.466 4.586 4.120 0.001 0.000 0.302 52 V C -0.559 175.692 176.094 0.261 0.000 1.035 52 V CA -1.038 61.421 62.300 0.265 0.000 0.873 52 V CB 1.789 33.737 31.823 0.207 0.000 0.992 52 V HN 0.278 nan 8.190 nan 0.000 0.428 53 V N 4.145 124.197 119.914 0.230 0.000 2.394 53 V HA 0.665 4.785 4.120 0.001 0.000 0.282 53 V C 0.270 176.484 176.094 0.201 0.000 1.031 53 V CA 0.229 62.654 62.300 0.208 0.000 0.881 53 V CB 1.588 33.524 31.823 0.188 0.000 0.982 53 V HN 0.954 nan 8.190 nan 0.000 0.451 54 S N 3.184 119.006 115.700 0.203 0.000 3.081 54 S HA 0.905 5.376 4.470 0.001 0.000 0.316 54 S C -0.526 174.149 174.600 0.125 0.000 1.089 54 S CA 0.056 58.367 58.200 0.185 0.000 0.897 54 S CB 1.749 65.109 63.200 0.267 0.000 1.358 54 S HN 1.044 nan 8.310 nan 0.000 0.678 55 A N 0.452 123.293 122.820 0.035 0.000 2.304 55 A HA 0.760 5.081 4.320 0.001 0.000 0.323 55 A C 0.998 178.520 177.584 -0.104 0.000 1.195 55 A CA 0.042 52.027 52.037 -0.086 0.000 0.826 55 A CB 0.715 19.582 19.000 -0.222 0.000 1.184 55 A HN 1.259 nan 8.150 nan 0.000 0.496 56 A N 1.449 124.172 122.820 -0.162 0.000 1.986 56 A HA -0.206 4.115 4.320 0.001 0.000 0.220 56 A C 1.788 179.210 177.584 -0.270 0.000 1.171 56 A CA 2.015 53.898 52.037 -0.255 0.000 0.640 56 A CB -1.044 17.389 19.000 -0.945 0.000 0.811 56 A HN 1.090 nan 8.150 nan 0.000 0.451 57 H N -1.915 117.012 119.070 -0.238 0.000 2.495 57 H HA -0.076 4.481 4.556 0.001 0.000 0.287 57 H C 1.913 177.183 175.328 -0.096 0.000 1.033 57 H CA 1.298 57.332 56.048 -0.023 0.000 1.307 57 H CB -1.013 28.797 29.762 0.079 0.000 1.401 57 H HN 0.418 nan 8.280 nan 0.000 0.555 58 c N 1.024 119.213 118.600 -0.685 0.000 2.400 58 c HA -0.062 4.509 4.570 0.001 0.000 0.291 58 c C 0.637 174.247 174.090 -0.799 0.000 1.372 58 c CA 0.423 56.287 56.329 -0.776 0.000 1.800 58 c CB -1.723 40.098 42.510 -1.147 0.000 1.869 58 c HN 0.289 nan 8.230 nan 0.000 0.533 59 F N 0.297 120.231 119.950 -0.027 0.000 2.450 59 F HA 0.320 4.848 4.527 0.001 0.000 0.332 59 F C 0.495 176.348 175.800 0.089 0.000 1.093 59 F CA -1.233 56.778 58.000 0.020 0.000 1.003 59 F CB -0.054 39.042 39.000 0.161 0.000 1.151 59 F HN -0.085 nan 8.300 nan 0.000 0.474 60 N N 1.635 120.207 118.700 -0.213 0.000 2.903 60 N HA -0.259 4.482 4.740 0.001 0.000 0.296 60 N C 0.037 175.498 175.510 -0.082 0.000 1.037 60 N CA 0.474 53.474 53.050 -0.084 0.000 0.841 60 N CB -0.651 37.798 38.487 -0.063 0.000 0.958 60 N HN 0.671 nan 8.380 nan 0.000 0.605 61 W N 0.106 121.431 121.300 0.042 0.000 2.363 61 W HA -0.120 4.541 4.660 0.001 0.000 0.296 61 W C 2.107 178.646 176.519 0.034 0.000 1.212 61 W CA 0.429 57.801 57.345 0.046 0.000 1.260 61 W CB -0.088 29.394 29.460 0.037 0.000 1.131 61 W HN 0.294 nan 8.180 nan 0.000 0.530 62 R N 0.126 120.761 120.500 0.224 0.000 2.152 62 R HA -0.116 4.225 4.340 0.001 0.000 0.232 62 R C 1.097 177.445 176.300 0.079 0.000 1.117 62 R CA 1.291 57.469 56.100 0.130 0.000 0.981 62 R CB -0.848 29.503 30.300 0.085 0.000 0.870 62 R HN 0.136 nan 8.270 nan 0.000 0.451 63 N N -0.120 118.613 118.700 0.054 0.000 2.434 63 N HA 0.018 4.759 4.740 0.001 0.000 0.196 63 N C -0.735 174.785 175.510 0.017 0.000 1.183 63 N CA 0.035 53.095 53.050 0.017 0.000 0.849 63 N CB 0.177 38.659 38.487 -0.008 0.000 0.992 63 N HN 0.029 nan 8.380 nan 0.000 0.460 64 L N 1.526 122.781 121.223 0.054 0.000 2.290 64 L HA 0.373 4.714 4.340 0.001 0.000 0.284 64 L C -0.743 176.169 176.870 0.070 0.000 1.078 64 L CA -0.155 54.727 54.840 0.070 0.000 0.815 64 L CB 0.182 42.326 42.059 0.143 0.000 1.162 64 L HN -0.043 nan 8.230 nan 0.000 0.435 65 I N 4.362 124.962 120.570 0.051 0.000 2.689 65 I HA 0.643 4.813 4.170 0.001 0.000 0.299 65 I C -0.130 176.018 176.117 0.051 0.000 1.059 65 I CA -0.751 60.574 61.300 0.040 0.000 1.055 65 I CB 1.630 39.637 38.000 0.011 0.000 1.243 65 I HN 0.721 nan 8.210 nan 0.000 0.425 66 A N 5.386 128.240 122.820 0.056 0.000 2.331 66 A HA 0.799 5.120 4.320 0.001 0.000 0.320 66 A C -0.912 176.701 177.584 0.048 0.000 1.138 66 A CA -0.497 51.581 52.037 0.068 0.000 0.790 66 A CB 1.360 20.413 19.000 0.089 0.000 1.206 66 A HN 0.394 nan 8.150 nan 0.000 0.470 67 V N 3.279 123.217 119.914 0.040 0.000 2.495 67 V HA 0.521 4.641 4.120 0.001 0.000 0.298 67 V C -0.397 175.735 176.094 0.063 0.000 1.031 67 V CA -0.337 61.977 62.300 0.023 0.000 0.871 67 V CB 1.214 33.013 31.823 -0.040 0.000 0.988 67 V HN 0.815 nan 8.190 nan 0.000 0.432 68 L N 2.681 123.943 121.223 0.065 0.000 2.322 68 L HA 0.851 5.192 4.340 0.001 0.000 0.269 68 L C 1.215 178.127 176.870 0.071 0.000 1.012 68 L CA 0.580 55.473 54.840 0.088 0.000 0.815 68 L CB 1.766 43.876 42.059 0.085 0.000 1.295 68 L HN 0.870 nan 8.230 nan 0.000 0.438 69 G N 0.507 109.358 108.800 0.086 0.000 2.189 69 G HA2 -0.305 3.655 3.960 0.001 0.000 0.267 69 G HA3 -0.305 3.655 3.960 0.001 0.000 0.267 69 G C 0.277 175.220 174.900 0.071 0.000 0.975 69 G CA 0.476 45.621 45.100 0.074 0.000 0.644 69 G HN 0.601 nan 8.290 nan 0.000 0.537 70 E N -0.371 119.893 120.200 0.107 0.000 2.398 70 E HA 0.527 4.878 4.350 0.001 0.000 0.263 70 E C 0.880 177.712 176.600 0.388 0.000 1.046 70 E CA 0.400 56.872 56.400 0.119 0.000 0.908 70 E CB 0.494 30.163 29.700 -0.052 0.000 0.963 70 E HN 0.520 nan 8.360 nan 0.000 0.431 71 H N 1.342 120.556 119.070 0.240 0.000 1.762 71 H HA 0.236 4.793 4.556 0.002 0.000 0.147 71 H C -0.881 174.669 175.328 0.370 0.000 1.063 71 H CA 0.231 56.489 56.048 0.350 0.000 1.081 71 H CB 0.246 30.087 29.762 0.131 0.000 0.814 71 H HN 0.476 nan 8.280 nan 0.000 0.296 72 D N 1.833 122.226 120.400 -0.012 0.000 2.443 72 D HA 0.126 4.767 4.640 0.001 0.000 0.221 72 D C 1.171 177.418 176.300 -0.089 0.000 1.097 72 D CA -0.192 53.748 54.000 -0.099 0.000 0.865 72 D CB 0.747 41.507 40.800 -0.066 0.000 1.034 72 D HN 0.463 nan 8.370 nan 0.000 0.511 73 L N 2.442 123.571 121.223 -0.158 0.000 2.349 73 L HA -0.180 4.161 4.340 0.001 0.000 0.220 73 L C 2.167 178.968 176.870 -0.115 0.000 1.130 73 L CA 0.898 55.607 54.840 -0.219 0.000 0.791 73 L CB -0.523 41.355 42.059 -0.302 0.000 0.918 73 L HN 0.333 nan 8.230 nan 0.000 0.444 74 S N 0.049 115.708 115.700 -0.068 0.000 2.404 74 S HA -0.069 4.401 4.470 0.001 0.000 0.223 74 S C 0.742 175.331 174.600 -0.018 0.000 1.040 74 S CA -0.153 58.023 58.200 -0.041 0.000 0.957 74 S CB -0.173 63.010 63.200 -0.029 0.000 0.826 74 S HN 0.523 nan 8.310 nan 0.000 0.491 75 E N 1.829 122.024 120.200 -0.008 0.000 2.113 75 E HA 0.285 4.636 4.350 0.001 0.000 0.273 75 E C -0.483 176.139 176.600 0.038 0.000 0.924 75 E CA -0.843 55.569 56.400 0.020 0.000 0.764 75 E CB 0.339 30.049 29.700 0.017 0.000 1.104 75 E HN 0.383 nan 8.360 nan 0.000 0.406 76 H N 4.928 123.976 119.070 -0.037 0.000 3.086 76 H HA 0.069 4.626 4.556 0.002 0.000 0.265 76 H C -0.821 174.488 175.328 -0.032 0.000 1.092 76 H CA -0.194 55.831 56.048 -0.038 0.000 1.487 76 H CB 0.189 29.926 29.762 -0.041 0.000 1.514 76 H HN 0.799 nan 8.280 nan 0.000 0.497 77 D N 2.525 122.776 120.400 -0.249 0.000 2.539 77 D HA 0.188 4.829 4.640 0.001 0.000 0.280 77 D C 1.582 177.668 176.300 -0.357 0.000 1.208 77 D CA -0.271 53.616 54.000 -0.189 0.000 1.088 77 D CB -0.342 40.375 40.800 -0.138 0.000 1.149 77 D HN 0.421 nan 8.370 nan 0.000 0.596 78 G N -1.333 107.337 108.800 -0.217 0.000 2.534 78 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 78 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 78 G C 0.692 175.457 174.900 -0.225 0.000 1.128 78 G CA 0.272 45.257 45.100 -0.192 0.000 0.784 78 G HN 0.416 nan 8.290 nan 0.000 0.542 79 D N 0.673 120.916 120.400 -0.260 0.000 2.363 79 D HA 0.045 4.686 4.640 0.001 0.000 0.220 79 D C 0.531 176.757 176.300 -0.123 0.000 0.994 79 D CA 0.430 54.310 54.000 -0.199 0.000 0.890 79 D CB 0.227 40.824 40.800 -0.338 0.000 0.906 79 D HN 0.314 nan 8.370 nan 0.000 0.530 80 E N 0.814 120.919 120.200 -0.159 0.000 2.366 80 E HA 0.312 4.662 4.350 0.001 0.000 0.266 80 E C 0.043 176.627 176.600 -0.027 0.000 1.051 80 E CA 0.016 56.367 56.400 -0.082 0.000 0.884 80 E CB 0.849 30.488 29.700 -0.102 0.000 1.006 80 E HN 0.035 nan 8.360 nan 0.000 0.417 81 Q N 0.846 120.649 119.800 0.006 0.000 2.305 81 Q HA 0.560 4.901 4.340 0.001 0.000 0.271 81 Q C -1.205 174.809 176.000 0.024 0.000 1.046 81 Q CA -0.725 55.090 55.803 0.021 0.000 0.798 81 Q CB 2.346 31.101 28.738 0.029 0.000 1.286 81 Q HN 0.372 nan 8.270 nan 0.000 0.435 82 S N 1.990 117.704 115.700 0.022 0.000 2.482 82 S HA 0.665 5.135 4.470 0.001 0.000 0.303 82 S C -0.752 173.860 174.600 0.021 0.000 1.091 82 S CA -0.884 57.328 58.200 0.019 0.000 1.057 82 S CB 1.136 64.342 63.200 0.010 0.000 1.031 82 S HN 0.342 nan 8.310 nan 0.000 0.485 83 R N 1.568 122.084 120.500 0.027 0.000 2.673 83 R HA 0.457 4.798 4.340 0.001 0.000 0.281 83 R C -1.014 175.307 176.300 0.036 0.000 0.991 83 R CA -0.955 55.163 56.100 0.031 0.000 0.896 83 R CB 1.425 31.748 30.300 0.038 0.000 1.201 83 R HN 0.489 nan 8.270 nan 0.000 0.457 84 R N 0.210 120.729 120.500 0.033 0.000 2.594 84 R HA 0.265 4.606 4.340 0.001 0.000 0.272 84 R C -0.070 176.274 176.300 0.073 0.000 1.074 84 R CA -0.252 55.873 56.100 0.041 0.000 1.105 84 R CB 0.446 30.746 30.300 0.001 0.000 1.008 84 R HN 0.237 nan 8.270 nan 0.000 0.472 85 V N 3.312 123.275 119.914 0.081 0.000 2.348 85 V HA 0.232 4.353 4.120 0.001 0.000 0.270 85 V C 0.972 177.110 176.094 0.073 0.000 1.037 85 V CA 0.112 62.456 62.300 0.073 0.000 0.872 85 V CB 0.918 32.808 31.823 0.111 0.000 1.002 85 V HN 0.984 nan 8.190 nan 0.000 0.464 86 A N 4.399 127.233 122.820 0.023 0.000 1.930 86 A HA 0.054 4.375 4.320 0.001 0.000 0.215 86 A C 0.927 178.495 177.584 -0.026 0.000 1.176 86 A CA 0.912 52.955 52.037 0.010 0.000 0.632 86 A CB 0.108 19.057 19.000 -0.085 0.000 0.819 86 A HN 0.724 nan 8.150 nan 0.000 0.445 87 Q N -1.532 118.234 119.800 -0.057 0.000 2.391 87 Q HA 0.551 4.892 4.340 0.001 0.000 0.279 87 Q C -2.284 173.682 176.000 -0.057 0.000 1.028 87 Q CA -0.517 55.247 55.803 -0.065 0.000 0.836 87 Q CB 2.431 31.128 28.738 -0.068 0.000 1.414 87 Q HN 0.069 nan 8.270 nan 0.000 0.397 88 V N 4.447 124.292 119.914 -0.116 0.000 2.376 88 V HA 0.493 4.614 4.120 0.001 0.000 0.287 88 V C -0.643 175.362 176.094 -0.149 0.000 1.015 88 V CA -0.425 61.748 62.300 -0.212 0.000 0.834 88 V CB 1.441 33.027 31.823 -0.395 0.000 1.001 88 V HN 0.626 nan 8.190 nan 0.000 0.428 89 I N 6.740 127.276 120.570 -0.057 0.000 2.378 89 I HA 0.604 4.775 4.170 0.001 0.000 0.291 89 I C -0.266 175.929 176.117 0.130 0.000 0.992 89 I CA -0.545 60.760 61.300 0.008 0.000 1.154 89 I CB 1.608 39.584 38.000 -0.041 0.000 1.315 89 I HN 0.597 nan 8.210 nan 0.000 0.448 90 I N 4.025 124.705 120.570 0.182 0.000 2.689 90 I HA 0.685 4.856 4.170 0.001 0.000 0.299 90 I C -2.795 173.516 176.117 0.323 0.000 1.059 90 I CA -2.810 58.617 61.300 0.212 0.000 1.055 90 I CB 1.914 39.955 38.000 0.068 0.000 1.243 90 I HN 0.189 nan 8.210 nan 0.000 0.425 91 P HA 0.040 nan 4.420 nan 0.000 0.266 91 P C 0.626 177.999 177.300 0.122 0.000 1.195 91 P CA -0.012 63.114 63.100 0.042 0.000 0.768 91 P CB 0.734 32.124 31.700 -0.516 0.000 0.838 92 S N 0.419 116.219 115.700 0.166 0.000 2.469 92 S HA -0.136 4.335 4.470 0.001 0.000 0.238 92 S C 1.338 175.965 174.600 0.045 0.000 0.998 92 S CA 1.592 59.863 58.200 0.118 0.000 0.957 92 S CB -1.340 61.938 63.200 0.129 0.000 0.764 92 S HN 0.588 nan 8.310 nan 0.000 0.514 93 T N -2.406 112.113 114.554 -0.059 0.000 3.081 93 T HA 0.172 4.523 4.350 0.001 0.000 0.250 93 T C 0.296 174.975 174.700 -0.036 0.000 1.100 93 T CA -0.417 61.596 62.100 -0.146 0.000 1.038 93 T CB -0.627 67.943 68.868 -0.496 0.000 0.962 93 T HN 0.467 nan 8.240 nan 0.000 0.516 94 Y N 2.394 122.649 120.300 -0.074 0.000 2.359 94 Y HA 0.480 5.031 4.550 0.001 0.000 0.330 94 Y C -0.689 175.234 175.900 0.037 0.000 1.143 94 Y CA -1.398 56.713 58.100 0.018 0.000 1.318 94 Y CB 0.687 39.151 38.460 0.006 0.000 1.234 94 Y HN -0.072 nan 8.280 nan 0.000 0.522 95 V N 9.116 128.563 119.914 -0.778 0.000 2.417 95 V HA 0.335 4.456 4.120 0.001 0.000 0.291 95 V C -2.249 173.299 176.094 -0.910 0.000 1.024 95 V CA -2.322 59.639 62.300 -0.564 0.000 0.861 95 V CB 1.435 33.080 31.823 -0.296 0.000 0.985 95 V HN 0.758 nan 8.190 nan 0.000 0.436 96 P HA 0.232 nan 4.420 nan 0.000 0.264 96 P C 0.951 178.177 177.300 -0.123 0.000 1.193 96 P CA 1.340 64.341 63.100 -0.165 0.000 0.763 96 P CB 0.639 32.383 31.700 0.073 0.000 0.810 97 G N 1.521 110.323 108.800 0.003 0.000 2.194 97 G HA2 -0.208 3.753 3.960 0.001 0.000 0.236 97 G HA3 -0.208 3.753 3.960 0.001 0.000 0.236 97 G C 0.401 175.241 174.900 -0.100 0.000 0.987 97 G CA 0.353 45.437 45.100 -0.027 0.000 0.635 97 G HN 0.783 nan 8.290 nan 0.000 0.520 98 T N -2.822 111.628 114.554 -0.174 0.000 2.889 98 T HA 0.676 5.026 4.350 0.001 0.000 0.278 98 T C 1.191 175.839 174.700 -0.087 0.000 0.995 98 T CA 0.937 62.922 62.100 -0.192 0.000 0.966 98 T CB 1.663 70.395 68.868 -0.228 0.000 1.237 98 T HN 0.809 nan 8.240 nan 0.000 0.591 99 T N -2.569 111.882 114.554 -0.172 0.000 3.040 99 T HA 0.283 4.634 4.350 0.001 0.000 0.266 99 T C 0.467 175.182 174.700 0.025 0.000 1.005 99 T CA -0.478 61.538 62.100 -0.140 0.000 0.906 99 T CB -0.547 67.895 68.868 -0.710 0.000 1.082 99 T HN 0.659 nan 8.240 nan 0.000 0.531 100 N N 1.358 120.069 118.700 0.018 0.000 2.518 100 N HA 0.069 4.810 4.740 0.001 0.000 0.283 100 N C -0.642 174.921 175.510 0.088 0.000 1.119 100 N CA -0.429 52.620 53.050 -0.001 0.000 0.983 100 N CB 0.219 38.653 38.487 -0.088 0.000 1.139 100 N HN 0.255 nan 8.380 nan 0.000 0.465 101 H N 0.692 119.803 119.070 0.069 0.000 2.819 101 H HA -0.159 4.397 4.556 0.001 0.000 0.323 101 H C -1.073 174.191 175.328 -0.106 0.000 1.243 101 H CA 0.466 56.449 56.048 -0.107 0.000 1.163 101 H CB -1.249 28.395 29.762 -0.196 0.000 1.493 101 H HN 0.640 nan 8.280 nan 0.000 0.434 102 D N 1.149 121.546 120.400 -0.006 0.000 2.639 102 D HA 0.456 5.097 4.640 0.001 0.000 0.233 102 D C 0.126 176.318 176.300 -0.180 0.000 1.161 102 D CA -0.262 53.708 54.000 -0.050 0.000 1.003 102 D CB -0.140 40.750 40.800 0.150 0.000 1.034 102 D HN 0.502 nan 8.370 nan 0.000 0.514 103 I N 0.582 120.952 120.570 -0.333 0.000 2.722 103 I HA 0.734 4.904 4.170 0.001 0.000 0.295 103 I C -1.845 174.186 176.117 -0.144 0.000 1.161 103 I CA -0.709 60.414 61.300 -0.294 0.000 1.032 103 I CB 1.839 39.448 38.000 -0.652 0.000 1.244 103 I HN 0.200 nan 8.210 nan 0.000 0.421 104 A N 6.715 129.561 122.820 0.044 0.000 2.422 104 A HA 0.753 5.074 4.320 0.001 0.000 0.302 104 A C -2.066 175.623 177.584 0.175 0.000 1.041 104 A CA -0.495 51.616 52.037 0.123 0.000 0.708 104 A CB 1.708 20.803 19.000 0.159 0.000 1.257 104 A HN 0.682 nan 8.150 nan 0.000 0.414 105 L N 2.770 124.097 121.223 0.173 0.000 2.305 105 L HA 0.740 5.080 4.340 0.001 0.000 0.284 105 L C -1.660 175.339 176.870 0.216 0.000 1.013 105 L CA -0.480 54.468 54.840 0.180 0.000 0.819 105 L CB 1.142 43.217 42.059 0.027 0.000 1.227 105 L HN 0.525 nan 8.230 nan 0.000 0.417 106 L N 5.313 126.703 121.223 0.279 0.000 2.322 106 L HA 0.547 4.888 4.340 0.001 0.000 0.281 106 L C 0.060 177.024 176.870 0.155 0.000 1.014 106 L CA -0.184 54.764 54.840 0.180 0.000 0.815 106 L CB 1.448 43.587 42.059 0.134 0.000 1.247 106 L HN 0.579 nan 8.230 nan 0.000 0.421 107 R N 3.483 123.909 120.500 -0.124 0.000 2.207 107 R HA 0.530 4.870 4.340 0.001 0.000 0.334 107 R C -0.847 175.244 176.300 -0.349 0.000 1.013 107 R CA -0.586 55.124 56.100 -0.650 0.000 0.858 107 R CB 0.554 30.395 30.300 -0.765 0.000 1.094 107 R HN 0.587 nan 8.270 nan 0.000 0.457 108 L N 3.746 124.776 121.223 -0.321 0.000 2.417 108 L HA 0.062 4.402 4.340 0.001 0.000 0.268 108 L C 1.959 178.744 176.870 -0.142 0.000 1.158 108 L CA -0.388 54.367 54.840 -0.141 0.000 0.819 108 L CB 0.828 42.835 42.059 -0.087 0.000 1.112 108 L HN 0.702 nan 8.230 nan 0.000 0.458 109 H N 1.479 120.485 119.070 -0.106 0.000 2.421 109 H HA -0.008 4.549 4.556 0.001 0.000 0.298 109 H C -0.105 175.172 175.328 -0.085 0.000 1.087 109 H CA 1.189 57.184 56.048 -0.089 0.000 1.330 109 H CB 0.672 30.404 29.762 -0.049 0.000 1.388 109 H HN 0.502 nan 8.280 nan 0.000 0.526 110 Q N 0.163 119.993 119.800 0.050 0.000 2.377 110 Q HA 0.331 4.672 4.340 0.001 0.000 0.279 110 Q C -2.615 173.377 176.000 -0.014 0.000 1.049 110 Q CA -2.138 53.675 55.803 0.018 0.000 0.825 110 Q CB 2.622 31.409 28.738 0.081 0.000 1.401 110 Q HN 0.193 nan 8.270 nan 0.000 0.404 111 P HA 0.038 nan 4.420 nan 0.000 0.269 111 P C 0.084 177.392 177.300 0.013 0.000 1.209 111 P CA -0.143 62.949 63.100 -0.014 0.000 0.776 111 P CB 0.539 32.235 31.700 -0.007 0.000 0.876 112 V N 0.868 120.797 119.914 0.026 0.000 3.214 112 V HA 0.376 4.497 4.120 0.001 0.000 0.306 112 V C 0.198 176.316 176.094 0.040 0.000 1.078 112 V CA -0.579 61.743 62.300 0.038 0.000 1.077 112 V CB 0.763 32.617 31.823 0.053 0.000 1.121 112 V HN 0.259 nan 8.190 nan 0.000 0.468 113 V N 2.775 122.713 119.914 0.041 0.000 2.435 113 V HA 0.427 4.548 4.120 0.001 0.000 0.290 113 V C 0.121 176.242 176.094 0.046 0.000 1.030 113 V CA -0.514 61.809 62.300 0.039 0.000 0.881 113 V CB 1.330 33.173 31.823 0.033 0.000 0.983 113 V HN 0.747 nan 8.190 nan 0.000 0.445 114 L N 4.928 126.179 121.223 0.047 0.000 2.375 114 L HA 0.749 5.090 4.340 0.001 0.000 0.271 114 L C 0.490 177.383 176.870 0.037 0.000 1.107 114 L CA 0.020 54.889 54.840 0.049 0.000 0.806 114 L CB 1.570 43.663 42.059 0.056 0.000 1.146 114 L HN 0.896 nan 8.230 nan 0.000 0.447 115 T N -3.372 111.199 114.554 0.029 0.000 2.731 115 T HA 0.199 4.549 4.350 0.001 0.000 0.300 115 T C 0.187 174.866 174.700 -0.034 0.000 1.283 115 T CA -0.757 61.356 62.100 0.021 0.000 1.005 115 T CB 1.321 70.227 68.868 0.062 0.000 1.420 115 T HN 0.410 nan 8.240 nan 0.000 0.503 116 D N -0.158 120.186 120.400 -0.093 0.000 2.357 116 D HA -0.021 4.620 4.640 0.001 0.000 0.216 116 D C 0.976 176.963 176.300 -0.522 0.000 0.973 116 D CA 1.518 55.350 54.000 -0.280 0.000 0.912 116 D CB -0.168 40.419 40.800 -0.356 0.000 0.900 116 D HN 0.710 nan 8.370 nan 0.000 0.501 117 H N -2.260 116.766 119.070 -0.073 0.000 3.058 117 H HA 0.359 4.916 4.556 0.001 0.000 0.266 117 H C -0.547 174.733 175.328 -0.081 0.000 1.135 117 H CA -0.121 55.869 56.048 -0.098 0.000 1.174 117 H CB 1.288 31.004 29.762 -0.077 0.000 1.581 117 H HN -0.183 nan 8.280 nan 0.000 0.553 118 V N 1.721 121.635 119.914 0.000 0.000 2.509 118 V HA 0.388 4.508 4.120 0.001 0.000 0.289 118 V C -1.030 175.085 176.094 0.036 0.000 1.026 118 V CA -0.704 61.614 62.300 0.030 0.000 0.872 118 V CB 2.041 33.900 31.823 0.060 0.000 1.017 118 V HN -0.077 nan 8.190 nan 0.000 0.436 119 V N 6.861 126.815 119.914 0.067 0.000 2.851 119 V HA 0.535 4.656 4.120 0.001 0.000 0.307 119 V C -2.627 173.658 176.094 0.318 0.000 1.129 119 V CA -1.813 60.579 62.300 0.153 0.000 0.932 119 V CB 3.071 34.973 31.823 0.130 0.000 1.024 119 V HN 0.652 nan 8.190 nan 0.000 0.426 120 P HA 0.399 nan 4.420 nan 0.000 0.279 120 P C -1.092 176.363 177.300 0.259 0.000 1.252 120 P CA -0.558 62.710 63.100 0.281 0.000 0.811 120 P CB 0.807 32.616 31.700 0.181 0.000 1.035 121 L N 2.400 123.666 121.223 0.072 0.000 2.307 121 L HA 0.313 4.654 4.340 0.001 0.000 0.282 121 L C -0.739 176.039 176.870 -0.155 0.000 1.051 121 L CA -0.653 53.961 54.840 -0.377 0.000 0.804 121 L CB 0.265 41.961 42.059 -0.604 0.000 1.197 121 L HN 0.442 nan 8.230 nan 0.000 0.431 122 C N 5.317 124.494 119.300 -0.205 0.000 2.648 122 C HA 0.198 4.658 4.460 0.001 0.000 0.415 122 C C 0.451 175.497 174.990 0.092 0.000 1.366 122 C CA -0.811 58.169 59.018 -0.063 0.000 1.756 122 C CB -0.837 26.790 27.740 -0.189 0.000 2.549 122 C HN 0.644 nan 8.230 nan 0.000 0.597 123 L N 8.471 129.775 121.223 0.134 0.000 2.342 123 L HA 0.384 4.725 4.340 0.001 0.000 0.285 123 L C -1.393 175.621 176.870 0.239 0.000 1.095 123 L CA -1.093 53.852 54.840 0.176 0.000 0.843 123 L CB 0.142 42.280 42.059 0.133 0.000 1.201 123 L HN 0.534 nan 8.230 nan 0.000 0.445 124 P HA 0.097 nan 4.420 nan 0.000 0.274 124 P C -0.706 176.715 177.300 0.202 0.000 1.246 124 P CA -0.513 62.785 63.100 0.330 0.000 0.795 124 P CB 0.690 32.585 31.700 0.326 0.000 1.006 125 E N 0.210 120.508 120.200 0.163 0.000 2.373 125 E HA -0.010 4.341 4.350 0.001 0.000 0.267 125 E C 1.541 178.213 176.600 0.121 0.000 1.032 125 E CA -0.234 56.233 56.400 0.112 0.000 0.889 125 E CB 0.486 30.220 29.700 0.057 0.000 0.984 125 E HN 0.303 nan 8.360 nan 0.000 0.425 126 R N 1.700 122.250 120.500 0.085 0.000 2.103 126 R HA -0.196 4.145 4.340 0.001 0.000 0.242 126 R C 1.910 178.223 176.300 0.021 0.000 1.142 126 R CA 2.458 58.590 56.100 0.054 0.000 0.960 126 R CB -0.337 29.993 30.300 0.051 0.000 0.858 126 R HN 0.748 nan 8.270 nan 0.000 0.439 127 T N -1.630 112.943 114.554 0.031 0.000 2.857 127 T HA -0.111 4.240 4.350 0.001 0.000 0.266 127 T C 0.825 175.529 174.700 0.007 0.000 1.048 127 T CA 0.188 62.291 62.100 0.005 0.000 1.139 127 T CB -0.430 68.445 68.868 0.011 0.000 0.874 127 T HN 0.185 nan 8.240 nan 0.000 0.455 128 F N 3.293 123.164 119.950 -0.132 0.000 2.563 128 F HA 0.442 4.970 4.527 0.001 0.000 0.363 128 F C -0.079 175.565 175.800 -0.261 0.000 1.123 128 F CA -0.559 57.317 58.000 -0.207 0.000 1.307 128 F CB 0.159 39.027 39.000 -0.222 0.000 1.115 128 F HN 0.116 nan 8.300 nan 0.000 0.592 135 F N 1.393 121.351 119.950 0.013 0.000 2.422 135 F HA 0.600 5.129 4.527 0.003 0.000 0.333 135 F C 0.027 175.844 175.800 0.029 0.000 1.095 135 F CA -0.222 57.799 58.000 0.035 0.000 1.038 135 F CB 2.206 41.246 39.000 0.066 0.000 1.156 135 F HN -0.128 nan 8.300 nan 0.000 0.483 136 S N 2.358 118.161 115.700 0.172 0.000 2.595 136 S HA 0.685 5.155 4.470 0.001 0.000 0.281 136 S C -1.059 173.535 174.600 -0.009 0.000 1.117 136 S CA -0.818 57.389 58.200 0.010 0.000 0.873 136 S CB 1.774 64.728 63.200 -0.410 0.000 1.108 136 S HN 0.378 nan 8.310 nan 0.000 0.477 137 L N 1.966 123.225 121.223 0.059 0.000 2.309 137 L HA 0.686 5.027 4.340 0.001 0.000 0.282 137 L C -0.845 176.014 176.870 -0.018 0.000 1.036 137 L CA -0.722 54.148 54.840 0.051 0.000 0.806 137 L CB 1.320 43.425 42.059 0.077 0.000 1.220 137 L HN 0.294 nan 8.230 nan 0.000 0.429 138 V N 1.616 121.546 119.914 0.027 0.000 2.715 138 V HA 0.736 4.857 4.120 0.001 0.000 0.310 138 V C -0.221 175.913 176.094 0.066 0.000 1.054 138 V CA -0.388 61.963 62.300 0.086 0.000 0.928 138 V CB 2.162 34.086 31.823 0.168 0.000 1.007 138 V HN 0.952 nan 8.190 nan 0.000 0.437 139 S N 1.297 117.030 115.700 0.057 0.000 2.570 139 S HA 1.002 5.473 4.470 0.001 0.000 0.270 139 S C -0.470 174.076 174.600 -0.091 0.000 1.149 139 S CA -0.136 58.033 58.200 -0.051 0.000 0.837 139 S CB 2.071 65.211 63.200 -0.100 0.000 1.124 139 S HN 1.862 nan 8.310 nan 0.000 0.465 140 G N -0.233 108.414 108.800 -0.256 0.000 2.324 140 G HA2 0.362 4.323 3.960 0.001 0.000 0.293 140 G HA3 0.362 4.323 3.960 0.001 0.000 0.293 140 G C -1.510 173.154 174.900 -0.393 0.000 1.297 140 G CA -0.703 44.226 45.100 -0.286 0.000 0.853 140 G HN 0.652 nan 8.290 nan 0.000 0.535 141 W N 1.255 122.567 121.300 0.020 0.000 2.966 141 W HA 0.413 5.073 4.660 0.001 0.000 0.406 141 W C 1.062 177.582 176.519 0.003 0.000 1.027 141 W CA -0.045 57.301 57.345 0.001 0.000 1.930 141 W CB 0.789 30.243 29.460 -0.009 0.000 1.144 141 W HN 0.825 nan 8.180 nan 0.000 0.626 142 G N 0.929 109.816 108.800 0.144 0.000 2.553 142 G HA2 0.134 4.095 3.960 0.001 0.000 0.278 142 G HA3 0.134 4.095 3.960 0.001 0.000 0.278 142 G C 0.005 174.950 174.900 0.074 0.000 1.349 142 G CA -0.485 44.678 45.100 0.105 0.000 1.037 142 G HN 0.017 nan 8.290 nan 0.000 0.508 143 Q N -0.831 119.001 119.800 0.055 0.000 2.304 143 Q HA 0.067 4.408 4.340 0.001 0.000 0.301 143 Q C 0.950 176.968 176.000 0.030 0.000 1.063 143 Q CA 0.046 55.872 55.803 0.038 0.000 0.947 143 Q CB 0.859 29.615 28.738 0.029 0.000 1.201 143 Q HN 0.370 nan 8.270 nan 0.000 0.389 144 L N 2.827 124.064 121.223 0.023 0.000 2.591 144 L HA 0.184 4.525 4.340 0.001 0.000 0.228 144 L C 0.085 176.961 176.870 0.010 0.000 1.133 144 L CA 0.401 55.250 54.840 0.015 0.000 0.880 144 L CB 0.096 42.162 42.059 0.011 0.000 1.033 144 L HN 0.442 nan 8.230 nan 0.000 0.450 145 L N -1.434 119.796 121.223 0.011 0.000 2.582 145 L HA 0.267 4.608 4.340 0.001 0.000 0.257 145 L C -1.138 175.737 176.870 0.009 0.000 0.974 145 L CA -0.971 53.873 54.840 0.007 0.000 0.851 145 L CB 2.452 44.513 42.059 0.003 0.000 1.424 145 L HN -0.247 nan 8.230 nan 0.000 0.412 146 D N 2.472 122.875 120.400 0.006 0.000 2.493 146 D HA 0.245 4.886 4.640 0.001 0.000 0.240 146 D C 0.235 176.537 176.300 0.004 0.000 1.142 146 D CA 0.837 54.840 54.000 0.005 0.000 0.872 146 D CB 0.562 41.361 40.800 -0.000 0.000 1.173 146 D HN 0.434 nan 8.370 nan 0.000 0.467 150 A N 0.257 123.084 122.820 0.012 0.000 2.401 150 A HA 0.655 4.976 4.320 0.001 0.000 0.259 150 A C 1.115 178.715 177.584 0.027 0.000 1.103 150 A CA 0.733 52.780 52.037 0.016 0.000 0.789 150 A CB -0.295 18.713 19.000 0.013 0.000 1.035 150 A HN 1.954 nan 8.150 nan 0.000 0.491 151 T N 0.274 114.849 114.554 0.036 0.000 2.856 151 T HA 0.534 4.885 4.350 0.001 0.000 0.306 151 T C 0.458 175.202 174.700 0.073 0.000 1.062 151 T CA -0.029 62.108 62.100 0.061 0.000 1.083 151 T CB 0.783 69.691 68.868 0.067 0.000 0.984 151 T HN 1.367 nan 8.240 nan 0.000 0.542 152 A N 1.064 123.953 122.820 0.114 0.000 2.242 152 A HA 0.724 5.045 4.320 0.001 0.000 0.304 152 A C 1.067 178.755 177.584 0.173 0.000 1.100 152 A CA -1.007 51.097 52.037 0.111 0.000 0.860 152 A CB 0.453 19.503 19.000 0.084 0.000 1.168 152 A HN 0.926 nan 8.150 nan 0.000 0.503 153 L N -1.020 120.279 121.223 0.128 0.000 2.467 153 L HA 0.220 4.561 4.340 0.001 0.000 0.213 153 L C 0.556 177.524 176.870 0.163 0.000 1.053 153 L CA 0.453 55.357 54.840 0.107 0.000 0.847 153 L CB -0.037 42.035 42.059 0.022 0.000 1.075 153 L HN 0.679 nan 8.230 nan 0.000 0.479 154 E N 1.315 121.563 120.200 0.081 0.000 2.231 154 E HA 0.267 4.618 4.350 0.001 0.000 0.277 154 E C -0.934 175.637 176.600 -0.050 0.000 0.999 154 E CA -0.944 55.414 56.400 -0.070 0.000 0.827 154 E CB 2.500 32.080 29.700 -0.201 0.000 1.101 154 E HN -0.108 nan 8.360 nan 0.000 0.393 155 L N 3.482 124.610 121.223 -0.159 0.000 2.601 155 L HA -0.033 4.308 4.340 0.001 0.000 0.277 155 L C -0.696 175.967 176.870 -0.344 0.000 1.219 155 L CA 1.006 55.458 54.840 -0.648 0.000 0.915 155 L CB 0.071 41.809 42.059 -0.534 0.000 1.160 155 L HN 0.486 nan 8.230 nan 0.000 0.494 156 M N 5.736 125.111 119.600 -0.376 0.000 2.404 156 M HA 0.448 4.928 4.480 0.001 0.000 0.338 156 M C -0.674 175.523 176.300 -0.170 0.000 1.150 156 M CA -0.514 54.674 55.300 -0.187 0.000 1.016 156 M CB 1.459 33.987 32.600 -0.119 0.000 1.672 156 M HN 0.420 nan 8.290 nan 0.000 0.448 157 V N 4.393 124.245 119.914 -0.104 0.000 2.735 157 V HA 0.736 4.857 4.120 0.001 0.000 0.310 157 V C -1.821 174.262 176.094 -0.018 0.000 1.061 157 V CA -0.820 61.438 62.300 -0.070 0.000 0.913 157 V CB 2.515 34.282 31.823 -0.092 0.000 1.005 157 V HN 0.759 nan 8.190 nan 0.000 0.428 158 L N 5.677 126.914 121.223 0.024 0.000 2.409 158 L HA 0.551 4.892 4.340 0.001 0.000 0.272 158 L C -0.366 176.573 176.870 0.115 0.000 0.980 158 L CA 0.010 54.892 54.840 0.070 0.000 0.826 158 L CB 1.846 43.966 42.059 0.101 0.000 1.268 158 L HN 0.738 nan 8.230 nan 0.000 0.407 159 N N 3.740 122.519 118.700 0.132 0.000 2.402 159 N HA 0.435 5.176 4.740 0.001 0.000 0.252 159 N C -0.820 174.930 175.510 0.399 0.000 1.118 159 N CA -0.371 52.802 53.050 0.205 0.000 0.945 159 N CB 0.700 39.243 38.487 0.093 0.000 1.147 159 N HN 0.527 nan 8.380 nan 0.000 0.495 160 V N 2.447 122.595 119.914 0.389 0.000 2.513 160 V HA 0.666 4.787 4.120 0.001 0.000 0.299 160 V C -2.407 173.825 176.094 0.230 0.000 1.035 160 V CA -2.431 60.101 62.300 0.387 0.000 0.889 160 V CB 1.544 33.533 31.823 0.278 0.000 0.988 160 V HN 0.475 nan 8.190 nan 0.000 0.440 161 P HA 0.362 nan 4.420 nan 0.000 0.285 161 P C -0.726 176.422 177.300 -0.254 0.000 1.259 161 P CA -0.422 62.364 63.100 -0.523 0.000 0.794 161 P CB 1.367 32.571 31.700 -0.826 0.000 0.940 162 R N 2.473 122.839 120.500 -0.224 0.000 2.532 162 R HA 0.567 4.908 4.340 0.001 0.000 0.272 162 R C -0.895 175.281 176.300 -0.207 0.000 1.032 162 R CA -0.647 55.385 56.100 -0.113 0.000 1.089 162 R CB 0.361 30.588 30.300 -0.121 0.000 1.098 162 R HN 0.350 nan 8.270 nan 0.000 0.526 163 L N 2.699 123.811 121.223 -0.186 0.000 2.381 163 L HA 0.439 4.780 4.340 0.001 0.000 0.268 163 L C -0.079 176.689 176.870 -0.170 0.000 0.997 163 L CA -0.422 54.272 54.840 -0.244 0.000 0.818 163 L CB 1.941 43.750 42.059 -0.416 0.000 1.310 163 L HN 0.663 nan 8.230 nan 0.000 0.416 164 M N 0.969 120.468 119.600 -0.168 0.000 2.248 164 M HA 0.089 4.570 4.480 0.001 0.000 0.337 164 M C 1.125 177.355 176.300 -0.117 0.000 1.121 164 M CA 0.059 55.281 55.300 -0.130 0.000 1.155 164 M CB 0.906 33.431 32.600 -0.124 0.000 1.514 164 M HN 0.745 nan 8.290 nan 0.000 0.452 165 T N 0.697 115.204 114.554 -0.080 0.000 2.833 165 T HA -0.165 4.186 4.350 0.001 0.000 0.269 165 T C 1.585 176.247 174.700 -0.063 0.000 1.054 165 T CA 1.367 63.429 62.100 -0.062 0.000 1.135 165 T CB -0.089 68.761 68.868 -0.031 0.000 0.869 165 T HN 0.636 nan 8.240 nan 0.000 0.466 166 Q N 0.674 120.436 119.800 -0.063 0.000 2.030 166 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 166 Q C 2.215 178.178 176.000 -0.061 0.000 0.986 166 Q CA 1.561 57.332 55.803 -0.053 0.000 0.843 166 Q CB -0.153 28.553 28.738 -0.052 0.000 0.904 166 Q HN 0.479 nan 8.270 nan 0.000 0.420 167 D N -0.155 120.191 120.400 -0.090 0.000 2.123 167 D HA -0.167 4.473 4.640 0.001 0.000 0.196 167 D C 1.987 178.204 176.300 -0.138 0.000 0.992 167 D CA 0.886 54.821 54.000 -0.108 0.000 0.833 167 D CB -0.401 40.312 40.800 -0.145 0.000 0.954 167 D HN 0.293 nan 8.370 nan 0.000 0.455 168 c N 0.887 119.371 118.600 -0.192 0.000 2.432 168 c HA -0.034 4.537 4.570 0.001 0.000 0.277 168 c C 1.284 175.350 174.090 -0.040 0.000 1.249 168 c CA -0.140 56.057 56.329 -0.220 0.000 1.725 168 c CB -1.012 41.374 42.510 -0.206 0.000 2.028 168 c HN 0.142 nan 8.230 nan 0.000 0.477 169 L N 2.528 123.737 121.223 -0.022 0.000 2.455 169 L HA 0.239 4.580 4.340 0.001 0.000 0.272 169 L C -1.149 175.730 176.870 0.014 0.000 1.174 169 L CA -1.154 53.695 54.840 0.014 0.000 0.869 169 L CB -0.518 41.548 42.059 0.011 0.000 1.130 169 L HN 0.323 nan 8.230 nan 0.000 0.474 176 I N 2.535 123.227 120.570 0.204 0.000 2.308 176 I HA 0.102 4.273 4.170 0.001 0.000 0.293 176 I C 1.504 177.695 176.117 0.123 0.000 1.078 176 I CA 0.112 61.538 61.300 0.210 0.000 1.292 176 I CB -0.376 37.701 38.000 0.128 0.000 1.423 176 I HN 0.546 nan 8.210 nan 0.000 0.493 177 T N 2.871 117.500 114.554 0.126 0.000 2.810 177 T HA 0.210 4.561 4.350 0.001 0.000 0.277 177 T C 1.287 175.979 174.700 -0.014 0.000 0.973 177 T CA -0.564 61.570 62.100 0.057 0.000 0.949 177 T CB 1.288 70.216 68.868 0.099 0.000 1.075 177 T HN 0.628 nan 8.240 nan 0.000 0.537 178 E N -0.054 120.036 120.200 -0.183 0.000 2.338 178 E HA -0.158 4.193 4.350 0.001 0.000 0.197 178 E C 0.564 176.950 176.600 -0.357 0.000 1.007 178 E CA 1.042 57.255 56.400 -0.312 0.000 0.849 178 E CB -0.500 28.918 29.700 -0.470 0.000 0.774 178 E HN 0.817 nan 8.360 nan 0.000 0.506 179 Y N 0.874 121.183 120.300 0.014 0.000 2.470 179 Y HA 0.350 4.900 4.550 0.001 0.000 0.302 179 Y C 0.866 176.840 175.900 0.123 0.000 1.194 179 Y CA 0.260 58.385 58.100 0.042 0.000 1.271 179 Y CB -0.129 38.281 38.460 -0.084 0.000 1.092 179 Y HN -0.050 nan 8.280 nan 0.000 0.513 180 M N -0.466 119.257 119.600 0.204 0.000 2.569 180 M HA 0.486 4.967 4.480 0.001 0.000 0.279 180 M C -1.340 175.073 176.300 0.188 0.000 1.253 180 M CA -0.955 54.447 55.300 0.169 0.000 0.867 180 M CB 3.096 35.798 32.600 0.170 0.000 1.727 180 M HN -0.014 nan 8.290 nan 0.000 0.467 181 F N -1.223 118.739 119.950 0.020 0.000 2.643 181 F HA 0.883 5.411 4.527 0.001 0.000 0.314 181 F C -1.526 174.255 175.800 -0.032 0.000 1.096 181 F CA -1.207 56.769 58.000 -0.040 0.000 0.953 181 F CB 0.913 39.862 39.000 -0.085 0.000 1.345 181 F HN 0.537 nan 8.300 nan 0.000 0.468 182 c N 1.988 120.640 118.600 0.087 0.000 2.376 182 c HA 0.951 5.522 4.570 0.001 0.000 0.335 182 c C -0.037 174.120 174.090 0.112 0.000 1.229 182 c CA -0.286 56.034 56.329 -0.015 0.000 1.867 182 c CB 0.467 42.877 42.510 -0.166 0.000 2.319 182 c HN 1.070 nan 8.230 nan 0.000 0.515 183 A N 2.203 125.144 122.820 0.201 0.000 2.497 183 A HA 0.669 4.989 4.320 0.001 0.000 0.280 183 A C -1.491 176.285 177.584 0.321 0.000 1.065 183 A CA -0.377 51.773 52.037 0.187 0.000 0.781 183 A CB 0.353 19.470 19.000 0.194 0.000 1.289 183 A HN 0.761 nan 8.150 nan 0.000 0.415 184 Y N 1.365 121.792 120.300 0.212 0.000 2.334 184 Y HA 0.392 4.942 4.550 0.001 0.000 0.328 184 Y C 1.615 177.277 175.900 -0.395 0.000 1.130 184 Y CA 0.393 58.502 58.100 0.015 0.000 1.163 184 Y CB 1.934 40.423 38.460 0.049 0.000 1.207 184 Y HN 0.732 nan 8.280 nan 0.000 0.471 185 S N -1.337 114.099 115.700 -0.440 0.000 2.535 185 S HA -0.066 4.404 4.470 0.001 0.000 0.214 185 S C 0.643 175.137 174.600 -0.177 0.000 0.980 185 S CA 0.155 58.023 58.200 -0.553 0.000 0.907 185 S CB -0.199 62.582 63.200 -0.698 0.000 0.790 185 S HN 0.767 nan 8.310 nan 0.000 0.510 186 D N 1.903 122.280 120.400 -0.039 0.000 2.344 186 D HA 0.221 4.862 4.640 0.001 0.000 0.242 186 D C 1.063 177.356 176.300 -0.012 0.000 1.159 186 D CA 0.306 54.301 54.000 -0.007 0.000 0.859 186 D CB -0.969 39.850 40.800 0.033 0.000 0.925 186 D HN 0.504 nan 8.370 nan 0.000 0.510 187 G N 1.106 109.895 108.800 -0.019 0.000 2.368 187 G HA2 -0.317 3.644 3.960 0.001 0.000 0.290 187 G HA3 -0.317 3.644 3.960 0.001 0.000 0.290 187 G C -0.172 174.718 174.900 -0.018 0.000 1.098 187 G CA -0.228 44.864 45.100 -0.013 0.000 1.073 187 G HN 0.446 nan 8.290 nan 0.000 0.511 188 K N 0.438 120.795 120.400 -0.071 0.000 2.550 188 K HA 0.338 4.659 4.320 0.001 0.000 0.280 188 K C 0.264 176.950 176.600 0.144 0.000 0.987 188 K CA 0.902 57.176 56.287 -0.022 0.000 1.048 188 K CB 0.482 32.860 32.500 -0.204 0.000 0.879 188 K HN 0.488 nan 8.250 nan 0.000 0.491 189 D N -0.025 120.460 120.400 0.142 0.000 2.808 189 D HA 0.160 4.801 4.640 0.001 0.000 0.294 189 D C -1.187 175.198 176.300 0.142 0.000 1.278 189 D CA -0.438 53.667 54.000 0.174 0.000 0.756 189 D CB 1.110 41.977 40.800 0.112 0.000 1.271 189 D HN 0.310 nan 8.370 nan 0.000 0.425 190 S N -0.329 115.461 115.700 0.150 0.000 2.669 190 S HA 0.739 5.210 4.470 0.001 0.000 0.270 190 S C -0.331 174.301 174.600 0.054 0.000 1.225 190 S CA -0.494 57.774 58.200 0.113 0.000 0.991 190 S CB 1.393 64.685 63.200 0.153 0.000 0.987 190 S HN 0.604 nan 8.310 nan 0.000 0.552 191 c N 0.450 119.079 118.600 0.047 0.000 3.336 191 c HA 0.526 5.097 4.570 0.001 0.000 0.339 191 c C -0.819 173.297 174.090 0.043 0.000 1.468 191 c CA -0.952 55.398 56.329 0.034 0.000 1.287 191 c CB 1.269 43.798 42.510 0.033 0.000 1.682 191 c HN 0.992 nan 8.230 nan 0.000 0.451 192 K N 0.668 121.091 120.400 0.038 0.000 2.511 192 K HA 0.372 4.693 4.320 0.001 0.000 0.280 192 K C 1.079 177.713 176.600 0.056 0.000 1.008 192 K CA 1.852 58.166 56.287 0.045 0.000 1.050 192 K CB -0.058 32.461 32.500 0.031 0.000 0.889 192 K HN 1.481 nan 8.250 nan 0.000 0.484 193 G N 3.534 112.373 108.800 0.066 0.000 2.234 193 G HA2 -0.204 3.757 3.960 0.001 0.000 0.235 193 G HA3 -0.204 3.757 3.960 0.001 0.000 0.235 193 G C 0.397 175.358 174.900 0.101 0.000 0.997 193 G CA 0.266 45.414 45.100 0.080 0.000 0.623 193 G HN 0.758 nan 8.290 nan 0.000 0.514 194 D N 0.972 121.427 120.400 0.091 0.000 2.367 194 D HA 0.228 4.869 4.640 0.001 0.000 0.207 194 D C 1.307 177.666 176.300 0.099 0.000 1.034 194 D CA 0.594 54.651 54.000 0.097 0.000 0.861 194 D CB 0.235 41.087 40.800 0.087 0.000 0.943 194 D HN 0.349 nan 8.370 nan 0.000 0.515 195 S N -0.390 115.368 115.700 0.097 0.000 2.558 195 S HA 0.279 4.750 4.470 0.001 0.000 0.291 195 S C 1.594 176.208 174.600 0.024 0.000 1.306 195 S CA 0.921 59.177 58.200 0.093 0.000 1.056 195 S CB 0.892 64.179 63.200 0.145 0.000 0.836 195 S HN 0.484 nan 8.310 nan 0.000 0.504 196 G N 1.813 110.630 108.800 0.027 0.000 2.253 196 G HA2 -0.192 3.769 3.960 0.001 0.000 0.251 196 G HA3 -0.192 3.769 3.960 0.001 0.000 0.251 196 G C 0.424 175.397 174.900 0.123 0.000 0.998 196 G CA 0.018 45.144 45.100 0.044 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.524 197 G N 0.765 109.650 108.800 0.143 0.000 2.616 197 G HA2 0.629 4.590 3.960 0.001 0.000 0.268 197 G HA3 0.629 4.590 3.960 0.001 0.000 0.268 197 G C -2.016 173.012 174.900 0.213 0.000 1.213 197 G CA -0.368 44.835 45.100 0.172 0.000 0.926 197 G HN 0.333 nan 8.290 nan 0.000 0.523 198 P HA 0.117 nan 4.420 nan 0.000 0.279 198 P C -1.021 176.440 177.300 0.268 0.000 1.239 198 P CA -0.084 63.164 63.100 0.247 0.000 0.789 198 P CB 1.207 33.058 31.700 0.252 0.000 0.933 199 H N 2.424 121.598 119.070 0.173 0.000 2.638 199 H HA 0.586 5.143 4.556 0.002 0.000 0.317 199 H C -1.578 173.852 175.328 0.171 0.000 1.006 199 H CA -0.642 55.474 56.048 0.113 0.000 1.222 199 H CB 0.983 30.748 29.762 0.003 0.000 1.419 199 H HN 0.452 nan 8.280 nan 0.000 0.489 200 A N 4.512 127.377 122.820 0.075 0.000 2.343 200 A HA 0.517 4.837 4.320 0.001 0.000 0.316 200 A C -0.452 177.345 177.584 0.355 0.000 1.104 200 A CA -0.697 51.482 52.037 0.236 0.000 0.768 200 A CB 1.002 20.152 19.000 0.249 0.000 1.213 200 A HN 0.672 nan 8.150 nan 0.000 0.456 201 T N 1.937 116.699 114.554 0.346 0.000 2.794 201 T HA 0.421 4.772 4.350 0.001 0.000 0.280 201 T C -0.609 174.171 174.700 0.133 0.000 0.987 201 T CA -0.052 62.185 62.100 0.229 0.000 0.993 201 T CB 0.611 69.553 68.868 0.124 0.000 0.939 201 T HN 0.657 nan 8.240 nan 0.000 0.449 202 H N 1.979 120.777 119.070 -0.454 0.000 2.527 202 H HA 0.505 5.062 4.556 0.001 0.000 0.321 202 H C -1.566 173.639 175.328 -0.205 0.000 1.087 202 H CA -0.770 54.746 56.048 -0.886 0.000 1.337 202 H CB 0.306 29.203 29.762 -1.442 0.000 1.440 202 H HN 0.622 nan 8.280 nan 0.000 0.490 203 Y N 4.196 124.300 120.300 -0.327 0.000 2.323 203 Y HA 0.221 4.772 4.550 0.002 0.000 0.322 203 Y C -0.118 175.688 175.900 -0.156 0.000 1.133 203 Y CA -0.987 57.004 58.100 -0.181 0.000 1.093 203 Y CB 0.622 39.081 38.460 -0.002 0.000 1.203 203 Y HN 0.901 nan 8.280 nan 0.000 0.427 204 R N 4.233 124.231 120.500 -0.837 0.000 3.322 204 R HA -0.223 4.118 4.340 0.001 0.000 0.253 204 R C 0.982 177.084 176.300 -0.330 0.000 0.987 204 R CA 1.397 57.137 56.100 -0.600 0.000 0.666 204 R CB -1.501 28.393 30.300 -0.677 0.000 1.072 204 R HN 1.518 nan 8.270 nan 0.000 0.447 205 G N -1.912 106.628 108.800 -0.434 0.000 2.175 205 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 205 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 205 G C 0.154 175.070 174.900 0.027 0.000 0.982 205 G CA 0.382 45.397 45.100 -0.141 0.000 0.641 205 G HN 0.438 nan 8.290 nan 0.000 0.527 206 T N -0.735 113.793 114.554 -0.044 0.000 2.906 206 T HA 0.620 4.970 4.350 0.001 0.000 0.295 206 T C -1.129 173.507 174.700 -0.108 0.000 1.075 206 T CA -0.472 61.622 62.100 -0.011 0.000 1.005 206 T CB 1.753 70.549 68.868 -0.120 0.000 1.136 206 T HN 0.310 nan 8.240 nan 0.000 0.498 207 W N 1.166 122.338 121.300 -0.213 0.000 2.632 207 W HA 0.682 5.342 4.660 -0.000 0.000 0.328 207 W C -1.158 175.019 176.519 -0.570 0.000 1.044 207 W CA -0.579 56.642 57.345 -0.207 0.000 1.225 207 W CB 0.985 30.286 29.460 -0.266 0.000 1.396 207 W HN 0.561 nan 8.180 nan 0.000 0.499 208 Y N 2.079 122.457 120.300 0.130 0.000 2.536 208 Y HA 0.496 5.047 4.550 0.001 0.000 0.347 208 Y C -0.420 175.514 175.900 0.057 0.000 1.000 208 Y CA -1.530 56.614 58.100 0.073 0.000 1.051 208 Y CB 1.250 39.801 38.460 0.152 0.000 1.259 208 Y HN 0.131 nan 8.280 nan 0.000 0.468 209 L N 2.373 123.713 121.223 0.195 0.000 2.342 209 L HA 0.298 4.638 4.340 0.001 0.000 0.285 209 L C 0.847 177.857 176.870 0.234 0.000 1.095 209 L CA 0.499 55.448 54.840 0.182 0.000 0.843 209 L CB -0.003 42.143 42.059 0.145 0.000 1.201 209 L HN 0.905 nan 8.230 nan 0.000 0.445 210 T N 0.590 115.312 114.554 0.280 0.000 3.023 210 T HA 0.504 4.855 4.350 0.001 0.000 0.249 210 T C 0.708 175.627 174.700 0.365 0.000 1.050 210 T CA 0.291 62.540 62.100 0.248 0.000 1.088 210 T CB 0.237 69.203 68.868 0.164 0.000 0.946 210 T HN 0.642 nan 8.240 nan 0.000 0.480 211 G N 0.360 109.428 108.800 0.447 0.000 2.690 211 G HA2 0.664 4.625 3.960 0.001 0.000 0.291 211 G HA3 0.664 4.625 3.960 0.001 0.000 0.291 211 G C -1.772 173.328 174.900 0.333 0.000 1.403 211 G CA -1.077 44.259 45.100 0.393 0.000 0.864 211 G HN 0.341 nan 8.290 nan 0.000 0.480 212 I N 0.809 121.541 120.570 0.271 0.000 2.404 212 I HA 0.269 4.440 4.170 0.001 0.000 0.293 212 I C 0.258 176.538 176.117 0.271 0.000 0.992 212 I CA -1.043 60.404 61.300 0.244 0.000 1.149 212 I CB 2.130 40.220 38.000 0.149 0.000 1.315 212 I HN 0.115 nan 8.210 nan 0.000 0.446 213 V N 5.255 125.346 119.914 0.296 0.000 2.557 213 V HA -0.059 4.062 4.120 0.001 0.000 0.301 213 V C 0.859 176.967 176.094 0.024 0.000 1.026 213 V CA 0.901 63.278 62.300 0.127 0.000 1.137 213 V CB 0.782 32.706 31.823 0.167 0.000 0.917 213 V HN 0.995 nan 8.190 nan 0.000 0.484 214 S N 4.616 120.235 115.700 -0.135 0.000 3.472 214 S HA 0.320 4.791 4.470 0.001 0.000 0.247 214 S C -0.243 174.462 174.600 0.175 0.000 1.084 214 S CA 0.094 58.360 58.200 0.109 0.000 0.795 214 S CB 0.605 63.875 63.200 0.117 0.000 0.892 214 S HN 0.912 nan 8.310 nan 0.000 0.513 215 W N 0.080 121.250 121.300 -0.216 0.000 2.982 215 W HA 0.593 5.255 4.660 0.002 0.000 0.344 215 W C -0.784 175.623 176.519 -0.187 0.000 1.215 215 W CA -0.471 56.760 57.345 -0.190 0.000 1.182 215 W CB 0.277 29.634 29.460 -0.172 0.000 1.437 215 W HN 0.524 nan 8.180 nan 0.000 0.570 216 G N 0.538 109.384 108.800 0.076 0.000 2.523 216 G HA2 0.360 4.321 3.960 0.001 0.000 0.291 216 G HA3 0.360 4.321 3.960 0.001 0.000 0.291 216 G C -1.775 173.184 174.900 0.099 0.000 1.450 216 G CA -0.768 44.279 45.100 -0.088 0.000 0.790 216 G HN 0.470 nan 8.290 nan 0.000 0.496 220 c N 1.161 119.753 118.600 -0.013 0.000 3.181 220 c HA 0.753 5.323 4.570 0.001 0.000 0.216 220 c C -0.270 173.823 174.090 0.005 0.000 1.834 220 c CA -0.284 56.046 56.329 0.001 0.000 1.208 220 c CB -0.784 41.733 42.510 0.011 0.000 2.103 220 c HN 0.832 nan 8.230 nan 0.000 0.579 221 T N 0.532 115.088 114.554 0.003 0.000 3.802 221 T HA 0.257 4.607 4.350 0.001 0.000 0.397 221 T C -0.273 174.456 174.700 0.048 0.000 1.404 221 T CA -0.598 61.515 62.100 0.021 0.000 1.151 221 T CB 1.041 69.905 68.868 -0.006 0.000 1.329 221 T HN 0.505 nan 8.240 nan 0.000 0.474 222 V N 0.696 120.630 119.914 0.033 0.000 2.788 222 V HA 0.578 4.699 4.120 0.001 0.000 0.307 222 V C 1.349 177.452 176.094 0.016 0.000 1.069 222 V CA 0.925 63.224 62.300 -0.000 0.000 1.173 222 V CB 0.033 31.856 31.823 -0.001 0.000 0.925 222 V HN 1.808 nan 8.190 nan 0.000 0.492 223 G N 2.025 110.758 108.800 -0.111 0.000 2.147 223 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 223 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 223 G C 0.004 174.630 174.900 -0.456 0.000 1.005 223 G CA 0.524 45.490 45.100 -0.224 0.000 0.713 223 G HN 1.299 nan 8.290 nan 0.000 0.515 224 H N -1.798 117.124 119.070 -0.246 0.000 2.980 224 H HA 0.673 5.230 4.556 0.001 0.000 0.367 224 H C -0.885 174.207 175.328 -0.394 0.000 1.206 224 H CA -0.583 55.355 56.048 -0.183 0.000 1.126 224 H CB 1.683 31.405 29.762 -0.066 0.000 1.838 224 H HN 0.062 nan 8.280 nan 0.000 0.552 225 F N -0.703 119.294 119.950 0.078 0.000 2.611 225 F HA 0.472 5.000 4.527 0.001 0.000 0.324 225 F C 1.050 176.805 175.800 -0.075 0.000 1.061 225 F CA -0.756 57.252 58.000 0.015 0.000 0.954 225 F CB 1.572 40.562 39.000 -0.018 0.000 1.301 225 F HN 0.545 nan 8.300 nan 0.000 0.482 226 G N 0.613 109.510 108.800 0.161 0.000 2.432 226 G HA2 0.497 4.457 3.960 0.001 0.000 0.257 226 G HA3 0.497 4.457 3.960 0.001 0.000 0.257 226 G C -1.243 173.446 174.900 -0.353 0.000 1.238 226 G CA -0.400 44.621 45.100 -0.131 0.000 0.838 226 G HN 0.436 nan 8.290 nan 0.000 0.547 227 V N 2.078 121.482 119.914 -0.850 0.000 2.435 227 V HA 0.433 4.554 4.120 0.001 0.000 0.290 227 V C -0.919 174.527 176.094 -1.081 0.000 1.030 227 V CA -0.639 61.072 62.300 -0.982 0.000 0.881 227 V CB 0.735 31.541 31.823 -1.694 0.000 0.983 227 V HN 0.619 nan 8.190 nan 0.000 0.445 228 Y N 0.875 120.777 120.300 -0.664 0.000 2.446 228 Y HA 0.472 5.023 4.550 0.002 0.000 0.345 228 Y C 0.847 176.467 175.900 -0.466 0.000 0.984 228 Y CA -0.875 56.838 58.100 -0.645 0.000 1.058 228 Y CB 1.836 39.602 38.460 -1.158 0.000 1.220 228 Y HN 0.578 nan 8.280 nan 0.000 0.455 229 T N 3.289 117.834 114.554 -0.015 0.000 2.888 229 T HA 0.089 4.439 4.350 0.001 0.000 0.301 229 T C 0.208 175.061 174.700 0.255 0.000 1.001 229 T CA -0.361 61.817 62.100 0.130 0.000 1.147 229 T CB 0.128 69.060 68.868 0.107 0.000 0.931 229 T HN 0.420 nan 8.240 nan 0.000 0.541 230 R N 3.425 124.164 120.500 0.398 0.000 2.220 230 R HA 0.250 4.591 4.340 0.001 0.000 0.340 230 R C 0.802 177.360 176.300 0.430 0.000 1.076 230 R CA -0.277 56.128 56.100 0.507 0.000 0.920 230 R CB 0.116 30.658 30.300 0.403 0.000 1.062 230 R HN 0.530 nan 8.270 nan 0.000 0.469 231 V N 2.884 123.030 119.914 0.387 0.000 2.515 231 V HA -0.242 3.879 4.120 0.001 0.000 0.250 231 V C 2.217 178.504 176.094 0.323 0.000 1.058 231 V CA 2.145 64.674 62.300 0.381 0.000 1.064 231 V CB -0.193 31.805 31.823 0.293 0.000 0.675 231 V HN 0.913 nan 8.190 nan 0.000 0.461 232 S N -0.106 115.712 115.700 0.196 0.000 2.423 232 S HA -0.314 4.156 4.470 0.001 0.000 0.238 232 S C 1.763 176.431 174.600 0.112 0.000 1.028 232 S CA 1.353 59.625 58.200 0.120 0.000 1.000 232 S CB -0.479 62.737 63.200 0.027 0.000 0.797 232 S HN 0.632 nan 8.310 nan 0.000 0.487 233 Q N -0.246 119.608 119.800 0.090 0.000 2.437 233 Q HA 0.037 4.377 4.340 0.001 0.000 0.210 233 Q C 0.437 176.356 176.000 -0.136 0.000 0.972 233 Q CA 0.960 56.739 55.803 -0.041 0.000 0.903 233 Q CB -0.221 28.454 28.738 -0.104 0.000 0.967 233 Q HN 0.887 nan 8.270 nan 0.000 0.486 234 Y N -1.683 118.780 120.300 0.271 0.000 2.563 234 Y HA 0.232 4.783 4.550 0.001 0.000 0.250 234 Y C 1.660 177.769 175.900 0.349 0.000 1.126 234 Y CA -0.473 57.819 58.100 0.319 0.000 1.231 234 Y CB 0.244 38.778 38.460 0.122 0.000 1.288 234 Y HN -0.057 nan 8.280 nan 0.000 0.537 235 I N 0.487 121.262 120.570 0.341 0.000 2.151 235 I HA -0.333 3.838 4.170 0.001 0.000 0.243 235 I C 1.979 178.233 176.117 0.228 0.000 1.080 235 I CA 1.647 63.101 61.300 0.257 0.000 1.339 235 I CB -0.073 38.035 38.000 0.179 0.000 1.039 235 I HN 0.211 nan 8.210 nan 0.000 0.409 236 E N 0.338 120.670 120.200 0.219 0.000 2.038 236 E HA -0.301 4.050 4.350 0.001 0.000 0.195 236 E C 1.762 178.500 176.600 0.229 0.000 1.000 236 E CA 1.513 58.017 56.400 0.173 0.000 0.803 236 E CB -1.219 28.560 29.700 0.132 0.000 0.750 236 E HN 0.651 nan 8.360 nan 0.000 0.448 237 W N 1.594 122.979 121.300 0.141 0.000 2.338 237 W HA -0.116 4.544 4.660 0.001 0.000 0.304 237 W C 1.819 178.391 176.519 0.089 0.000 1.212 237 W CA 1.680 59.127 57.345 0.170 0.000 1.264 237 W CB -0.224 29.490 29.460 0.424 0.000 1.142 237 W HN 0.025 nan 8.180 nan 0.000 0.512 238 L N 0.260 121.684 121.223 0.335 0.000 1.976 238 L HA -0.299 4.042 4.340 0.001 0.000 0.209 238 L C 2.740 179.491 176.870 -0.199 0.000 1.071 238 L CA 1.993 56.845 54.840 0.019 0.000 0.746 238 L CB -1.300 40.860 42.059 0.168 0.000 0.890 238 L HN 0.045 nan 8.230 nan 0.000 0.432 239 Q N -0.244 119.507 119.800 -0.082 0.000 2.181 239 Q HA -0.269 4.071 4.340 0.001 0.000 0.205 239 Q C 2.205 178.112 176.000 -0.155 0.000 0.980 239 Q CA 1.576 57.307 55.803 -0.120 0.000 0.862 239 Q CB -0.149 28.570 28.738 -0.031 0.000 0.905 239 Q HN 0.369 nan 8.270 nan 0.000 0.429 240 K N 0.942 121.262 120.400 -0.132 0.000 2.057 240 K HA -0.123 4.197 4.320 0.001 0.000 0.206 240 K C 1.985 178.452 176.600 -0.221 0.000 1.050 240 K CA 0.826 57.033 56.287 -0.134 0.000 0.935 240 K CB -0.003 32.443 32.500 -0.089 0.000 0.715 240 K HN 0.160 nan 8.250 nan 0.000 0.439 241 L N 0.511 121.512 121.223 -0.370 0.000 2.046 241 L HA -0.147 4.194 4.340 0.001 0.000 0.208 241 L C 2.501 179.082 176.870 -0.482 0.000 1.077 241 L CA 1.168 55.732 54.840 -0.459 0.000 0.747 241 L CB -0.218 41.415 42.059 -0.710 0.000 0.896 241 L HN 0.294 nan 8.230 nan 0.000 0.432 242 M N -1.136 118.070 119.600 -0.657 0.000 2.557 242 M HA -0.120 4.361 4.480 0.001 0.000 0.259 242 M C 1.841 178.028 176.300 -0.188 0.000 1.086 242 M CA 1.272 56.105 55.300 -0.778 0.000 1.096 242 M CB -0.154 31.884 32.600 -0.937 0.000 1.424 242 M HN 0.162 nan 8.290 nan 0.000 0.488 243 R N -0.856 119.562 120.500 -0.137 0.000 2.308 243 R HA 0.194 4.535 4.340 0.001 0.000 0.202 243 R C 0.532 176.825 176.300 -0.011 0.000 0.898 243 R CA -0.134 55.943 56.100 -0.038 0.000 1.046 243 R CB 0.432 30.705 30.300 -0.046 0.000 1.026 243 R HN 0.146 nan 8.270 nan 0.000 0.512 244 S N 1.191 116.873 115.700 -0.030 0.000 2.608 244 S HA 0.064 4.534 4.470 0.001 0.000 0.261 244 S C -0.079 174.538 174.600 0.029 0.000 1.314 244 S CA -0.299 57.894 58.200 -0.013 0.000 0.992 244 S CB 0.846 64.018 63.200 -0.047 0.000 0.935 244 S HN 0.082 nan 8.310 nan 0.000 0.564 245 E N 1.857 122.066 120.200 0.014 0.000 2.289 245 E HA 0.281 4.632 4.350 0.001 0.000 0.278 245 E C -2.506 174.105 176.600 0.019 0.000 1.032 245 E CA -1.688 54.722 56.400 0.017 0.000 0.854 245 E CB -0.106 29.596 29.700 0.003 0.000 1.046 245 E HN 0.215 nan 8.360 nan 0.000 0.409 246 P HA -0.044 nan 4.420 nan 0.000 0.255 246 P C -0.671 176.624 177.300 -0.010 0.000 1.173 246 P CA 0.182 63.286 63.100 0.006 0.000 0.780 246 P CB 0.400 32.084 31.700 -0.027 0.000 0.758 247 R N 5.380 125.874 120.500 -0.010 0.000 2.641 247 R HA 0.292 4.633 4.340 0.001 0.000 0.269 247 R C -1.666 174.614 176.300 -0.033 0.000 1.074 247 R CA -1.379 54.708 56.100 -0.022 0.000 1.133 247 R CB -0.693 29.592 30.300 -0.024 0.000 1.029 247 R HN 0.401 nan 8.270 nan 0.000 0.488 248 P HA 0.332 nan 4.420 nan 0.000 0.274 248 P C -0.507 176.755 177.300 -0.063 0.000 1.256 248 P CA -0.280 62.793 63.100 -0.045 0.000 0.795 248 P CB 0.806 32.485 31.700 -0.035 0.000 1.038 249 G N -1.067 107.685 108.800 -0.080 0.000 2.770 249 G HA2 -0.050 3.911 3.960 0.001 0.000 0.686 249 G HA3 -0.050 3.911 3.960 0.001 0.000 0.686 249 G C 0.224 175.026 174.900 -0.162 0.000 1.180 249 G CA -0.437 44.588 45.100 -0.125 0.000 0.767 249 G HN 0.271 nan 8.290 nan 0.000 0.646 250 V N 1.323 121.083 119.914 -0.257 0.000 2.446 250 V HA 0.208 4.329 4.120 0.001 0.000 0.244 250 V C 1.373 177.226 176.094 -0.402 0.000 1.039 250 V CA 1.840 63.968 62.300 -0.285 0.000 1.045 250 V CB -0.217 31.413 31.823 -0.322 0.000 0.681 250 V HN 0.862 nan 8.190 nan 0.000 0.459 251 L N 1.107 121.982 121.223 -0.581 0.000 2.282 251 L HA 0.670 5.010 4.340 0.001 0.000 0.288 251 L C -0.904 175.819 176.870 -0.246 0.000 1.033 251 L CA -0.332 54.217 54.840 -0.486 0.000 0.807 251 L CB 1.424 43.093 42.059 -0.650 0.000 1.209 251 L HN 0.148 nan 8.230 nan 0.000 0.423 252 L N 5.314 126.454 121.223 -0.139 0.000 2.385 252 L HA 0.580 4.921 4.340 0.001 0.000 0.273 252 L C -0.803 176.071 176.870 0.006 0.000 0.990 252 L CA -0.355 54.447 54.840 -0.064 0.000 0.821 252 L CB 1.660 43.687 42.059 -0.054 0.000 1.279 252 L HN 0.593 nan 8.230 nan 0.000 0.412 253 R N 4.789 125.313 120.500 0.040 0.000 2.287 253 R HA 0.653 4.993 4.340 0.001 0.000 0.327 253 R C -0.479 175.903 176.300 0.136 0.000 1.109 253 R CA -0.470 55.696 56.100 0.109 0.000 1.013 253 R CB 0.829 31.188 30.300 0.099 0.000 1.126 253 R HN 0.733 nan 8.270 nan 0.000 0.503 254 A N 4.951 127.896 122.820 0.208 0.000 2.328 254 A HA 0.394 4.715 4.320 0.001 0.000 0.284 254 A C -2.145 175.666 177.584 0.378 0.000 1.160 254 A CA -1.844 50.319 52.037 0.210 0.000 0.818 254 A CB 0.278 19.323 19.000 0.075 0.000 1.087 254 A HN 0.367 nan 8.150 nan 0.000 0.504 255 P HA 0.011 nan 4.420 nan 0.000 0.261 255 P C -0.937 176.620 177.300 0.429 0.000 1.158 255 P CA 1.042 64.296 63.100 0.257 0.000 0.758 255 P CB -0.007 31.776 31.700 0.138 0.000 0.763 256 F N 5.033 125.059 119.950 0.126 0.000 2.547 256 F HA 0.521 5.049 4.527 0.001 0.000 0.316 256 F C -2.221 173.557 175.800 -0.036 0.000 1.121 256 F CA -2.625 55.381 58.000 0.009 0.000 0.911 256 F CB 0.929 39.754 39.000 -0.291 0.000 1.179 256 F HN 0.269 nan 8.300 nan 0.000 0.443 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.456 63.100 -1.073 0.000 0.800 257 P CB 0.000 31.312 31.700 -0.647 0.000 0.726