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 1b4k_1_A DATA FIRST_RESID 10 DATA SEQUENCE YPYTRLRRNR RDDFSRRLVR ENVLTVDDLI LPVFVLDGVN QRESIPSMPG DATA SEQUENCE VERLSIDQLL IEAEEWVALG IPALALFPVT PVEKKSLDAA EAYNPEGIAQ DATA SEQUENCE RATRALRERF PELGIITDVA LDPFTTHGQD GILDDDGYVL NDVSIDVLVR DATA SEQUENCE QALSHAEAGA QVVAPSDMMD GRIGAIREAL ESAGHTNVRI MAYSAKYASA DATA SEQUENCE YYGPFRDAVG SASNLGKGNK ATYQMDPANS DEALHEVAAD LAEGADMVMV DATA SEQUENCE KPGMPYLDIV RRVKDEFRAP TFVYQVSGEY AMHMGAIQNG WLAESVILES DATA SEQUENCE LTAFKRAGAD GILTYFAKQA AEQLRR 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.962 175.900 0.104 0.000 1.272 10 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 10 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 11 P HA -0.098 nan 4.420 nan 0.000 0.221 11 P C 0.923 178.054 177.300 -0.281 0.000 1.150 11 P CA 1.321 63.955 63.100 -0.777 0.000 0.800 11 P CB 0.241 31.571 31.700 -0.617 0.000 0.787 12 Y N 1.439 121.623 120.300 -0.193 0.000 2.128 12 Y HA -0.095 4.455 4.550 -0.000 0.000 0.284 12 Y C 1.264 177.134 175.900 -0.050 0.000 1.154 12 Y CA 1.343 59.387 58.100 -0.093 0.000 1.149 12 Y CB -1.273 37.149 38.460 -0.063 0.000 0.976 12 Y HN -0.112 nan 8.280 nan 0.000 0.505 13 T N 2.913 117.558 114.554 0.152 0.000 2.929 13 T HA 0.370 4.720 4.350 -0.000 0.000 0.331 13 T C -0.298 174.482 174.700 0.133 0.000 1.120 13 T CA -0.589 61.579 62.100 0.113 0.000 0.973 13 T CB 0.021 68.947 68.868 0.098 0.000 1.036 13 T HN 0.054 nan 8.240 nan 0.000 0.502 14 R N 3.012 123.575 120.500 0.105 0.000 2.246 14 R HA 0.364 4.704 4.340 -0.000 0.000 0.332 14 R C 0.848 177.192 176.300 0.074 0.000 0.974 14 R CA -0.518 55.662 56.100 0.134 0.000 0.837 14 R CB 1.089 31.462 30.300 0.122 0.000 1.145 14 R HN 0.552 nan 8.270 nan 0.000 0.467 15 L N 2.153 123.413 121.223 0.062 0.000 2.465 15 L HA -0.030 4.311 4.340 -0.000 0.000 0.224 15 L C 2.040 178.916 176.870 0.009 0.000 1.145 15 L CA 0.970 55.826 54.840 0.027 0.000 0.834 15 L CB -0.218 41.852 42.059 0.018 0.000 0.944 15 L HN 0.460 nan 8.230 nan 0.000 0.451 16 R N -0.056 120.455 120.500 0.018 0.000 2.189 16 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 16 R C 2.281 178.578 176.300 -0.005 0.000 1.074 16 R CA 0.569 56.671 56.100 0.004 0.000 0.991 16 R CB -0.096 30.211 30.300 0.012 0.000 0.883 16 R HN 0.401 nan 8.270 nan 0.000 0.457 17 R N 0.516 121.018 120.500 0.003 0.000 2.083 17 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 17 R C 1.701 177.974 176.300 -0.044 0.000 1.137 17 R CA 1.330 57.425 56.100 -0.009 0.000 0.951 17 R CB -0.374 29.928 30.300 0.004 0.000 0.851 17 R HN 0.213 nan 8.270 nan 0.000 0.434 18 N N 0.707 119.375 118.700 -0.054 0.000 2.309 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 18 N C 1.572 177.004 175.510 -0.130 0.000 1.018 18 N CA 0.939 53.927 53.050 -0.103 0.000 0.876 18 N CB -0.127 38.313 38.487 -0.078 0.000 0.972 18 N HN 0.224 nan 8.380 nan 0.000 0.434 19 R N 0.362 120.812 120.500 -0.084 0.000 2.236 19 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 19 R C 1.857 178.110 176.300 -0.078 0.000 1.036 19 R CA 0.159 56.211 56.100 -0.079 0.000 1.001 19 R CB 0.099 30.371 30.300 -0.047 0.000 0.896 19 R HN 0.013 nan 8.270 nan 0.000 0.464 20 R N 1.271 121.727 120.500 -0.073 0.000 2.096 20 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 20 R C -0.241 176.032 176.300 -0.045 0.000 1.139 20 R CA 1.645 57.718 56.100 -0.044 0.000 0.952 20 R CB -0.099 30.187 30.300 -0.023 0.000 0.854 20 R HN 0.061 nan 8.270 nan 0.000 0.436 21 D N -1.451 118.888 120.400 -0.103 0.000 2.433 21 D HA 0.066 4.706 4.640 -0.000 0.000 0.236 21 D C -0.122 176.094 176.300 -0.140 0.000 1.026 21 D CA -0.414 53.545 54.000 -0.069 0.000 0.884 21 D CB 1.563 42.386 40.800 0.038 0.000 1.384 21 D HN -0.029 nan 8.370 nan 0.000 0.477 22 D N 0.417 120.803 120.400 -0.023 0.000 2.123 22 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 22 D C 1.909 178.186 176.300 -0.037 0.000 0.992 22 D CA 1.369 55.358 54.000 -0.018 0.000 0.833 22 D CB -0.092 40.732 40.800 0.040 0.000 0.954 22 D HN 0.468 nan 8.370 nan 0.000 0.455 23 F N 0.622 120.572 119.950 0.000 0.000 2.171 23 F HA -0.084 4.443 4.527 0.000 0.000 0.300 23 F C 2.281 178.081 175.800 0.000 0.000 1.090 23 F CA 1.571 59.571 58.000 0.000 0.000 1.293 23 F CB -1.097 37.903 39.000 0.001 0.000 1.013 23 F HN 0.013 nan 8.300 nan 0.000 0.486 24 S N 0.398 115.311 115.700 -1.311 0.000 2.414 24 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 24 S C 1.969 176.349 174.600 -0.367 0.000 1.022 24 S CA 0.334 57.995 58.200 -0.899 0.000 0.958 24 S CB -0.630 61.978 63.200 -0.987 0.000 0.797 24 S HN 0.492 nan 8.310 nan 0.000 0.493 25 R N 1.241 121.568 120.500 -0.288 0.000 2.096 25 R HA 0.107 4.447 4.340 -0.000 0.000 0.235 25 R C 2.709 178.951 176.300 -0.097 0.000 1.127 25 R CA 1.362 57.373 56.100 -0.148 0.000 0.968 25 R CB -0.242 29.993 30.300 -0.109 0.000 0.861 25 R HN 0.433 nan 8.270 nan 0.000 0.440 26 R N 0.454 120.907 120.500 -0.079 0.000 2.075 26 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 26 R C 2.307 178.595 176.300 -0.019 0.000 1.126 26 R CA 1.093 57.176 56.100 -0.027 0.000 0.963 26 R CB -0.309 29.998 30.300 0.011 0.000 0.858 26 R HN 0.185 nan 8.270 nan 0.000 0.435 27 L N 0.097 121.304 121.223 -0.027 0.000 2.141 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 27 L C 1.753 178.612 176.870 -0.018 0.000 1.094 27 L CA 0.827 55.666 54.840 -0.002 0.000 0.763 27 L CB -0.011 42.060 42.059 0.021 0.000 0.908 27 L HN 0.041 nan 8.230 nan 0.000 0.437 28 V N -1.052 118.835 119.914 -0.045 0.000 3.647 28 V HA 0.040 4.160 4.120 -0.000 0.000 0.279 28 V C 1.180 177.256 176.094 -0.031 0.000 1.314 28 V CA -0.181 62.097 62.300 -0.036 0.000 1.125 28 V CB -0.418 31.376 31.823 -0.049 0.000 0.907 28 V HN 0.282 nan 8.190 nan 0.000 0.434 29 R N 1.467 121.948 120.500 -0.031 0.000 2.480 29 R HA -0.038 4.302 4.340 -0.000 0.000 0.303 29 R C 1.060 177.349 176.300 -0.019 0.000 0.985 29 R CA 0.432 56.516 56.100 -0.027 0.000 1.051 29 R CB 0.312 30.597 30.300 -0.024 0.000 0.935 29 R HN 0.467 nan 8.270 nan 0.000 0.410 30 E N 2.511 122.699 120.200 -0.020 0.000 2.230 30 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 30 E C -0.082 176.510 176.600 -0.014 0.000 0.987 30 E CA 0.583 56.974 56.400 -0.016 0.000 0.841 30 E CB 0.241 29.931 29.700 -0.017 0.000 0.783 30 E HN 0.570 nan 8.360 nan 0.000 0.481 31 N N -0.050 118.641 118.700 -0.016 0.000 2.284 31 N HA 0.370 5.110 4.740 -0.000 0.000 0.289 31 N C -1.380 174.121 175.510 -0.014 0.000 1.179 31 N CA -0.374 52.668 53.050 -0.014 0.000 0.774 31 N CB 2.946 41.424 38.487 -0.015 0.000 1.548 31 N HN -0.212 nan 8.380 nan 0.000 0.473 32 V N 1.360 121.267 119.914 -0.012 0.000 2.925 32 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 32 V C -0.774 175.315 176.094 -0.008 0.000 1.104 32 V CA -0.816 61.478 62.300 -0.010 0.000 0.954 32 V CB 2.685 34.503 31.823 -0.007 0.000 1.022 32 V HN 0.503 nan 8.190 nan 0.000 0.427 33 L N 4.193 125.412 121.223 -0.006 0.000 2.289 33 L HA 0.865 5.205 4.340 -0.000 0.000 0.285 33 L C 0.239 177.107 176.870 -0.002 0.000 1.049 33 L CA 0.750 55.589 54.840 -0.001 0.000 0.804 33 L CB 1.634 43.696 42.059 0.004 0.000 1.195 33 L HN 0.978 nan 8.230 nan 0.000 0.428 34 T N 0.794 115.346 114.554 -0.004 0.000 2.887 34 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 34 T C 0.800 175.499 174.700 -0.003 0.000 1.087 34 T CA -0.453 61.645 62.100 -0.002 0.000 1.009 34 T CB 1.157 70.023 68.868 -0.003 0.000 1.203 34 T HN 0.224 nan 8.240 nan 0.000 0.518 35 V N 1.081 120.995 119.914 0.001 0.000 2.913 35 V HA -0.049 4.071 4.120 -0.000 0.000 0.260 35 V C 1.991 178.081 176.094 -0.007 0.000 1.098 35 V CA 1.540 63.840 62.300 -0.001 0.000 1.121 35 V CB -0.940 30.887 31.823 0.007 0.000 0.714 35 V HN 0.836 nan 8.190 nan 0.000 0.487 36 D N 0.572 120.969 120.400 -0.006 0.000 2.265 36 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 36 D C 1.528 177.820 176.300 -0.013 0.000 0.977 36 D CA 1.106 55.102 54.000 -0.006 0.000 0.871 36 D CB -0.185 40.612 40.800 -0.006 0.000 0.925 36 D HN 0.457 nan 8.370 nan 0.000 0.485 37 D N -0.315 120.070 120.400 -0.025 0.000 2.340 37 D HA 0.063 4.702 4.640 -0.000 0.000 0.220 37 D C 0.472 176.745 176.300 -0.046 0.000 1.039 37 D CA 0.080 54.051 54.000 -0.047 0.000 0.866 37 D CB 0.578 41.350 40.800 -0.046 0.000 0.913 37 D HN 0.231 nan 8.370 nan 0.000 0.523 38 L N 0.979 122.179 121.223 -0.039 0.000 2.309 38 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 38 L C -0.086 176.726 176.870 -0.096 0.000 1.036 38 L CA -0.593 54.207 54.840 -0.066 0.000 0.806 38 L CB 2.060 44.087 42.059 -0.054 0.000 1.220 38 L HN -0.316 nan 8.230 nan 0.000 0.429 39 I N 3.921 124.398 120.570 -0.154 0.000 2.466 39 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 39 I C -0.926 175.005 176.117 -0.309 0.000 1.026 39 I CA -0.632 60.541 61.300 -0.211 0.000 1.078 39 I CB 2.385 40.254 38.000 -0.219 0.000 1.249 39 I HN 0.338 nan 8.210 nan 0.000 0.429 40 L N 9.941 130.953 121.223 -0.350 0.000 2.265 40 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 40 L C -2.577 174.024 176.870 -0.448 0.000 1.033 40 L CA -1.867 52.699 54.840 -0.457 0.000 0.814 40 L CB 0.873 42.548 42.059 -0.640 0.000 1.203 40 L HN 0.230 nan 8.230 nan 0.000 0.423 41 P HA 0.335 nan 4.420 nan 0.000 0.280 41 P C -1.461 175.664 177.300 -0.291 0.000 1.244 41 P CA -0.306 62.627 63.100 -0.279 0.000 0.784 41 P CB 1.313 32.811 31.700 -0.336 0.000 0.913 42 V N 0.214 119.981 119.914 -0.244 0.000 2.709 42 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 42 V C -1.188 174.758 176.094 -0.246 0.000 1.062 42 V CA -0.941 61.226 62.300 -0.222 0.000 0.901 42 V CB 1.555 33.323 31.823 -0.092 0.000 1.003 42 V HN 0.161 nan 8.190 nan 0.000 0.425 43 F N 3.228 123.273 119.950 0.157 0.000 2.405 43 F HA 0.720 5.247 4.527 0.000 0.000 0.355 43 F C 0.278 176.126 175.800 0.080 0.000 1.121 43 F CA -0.687 57.377 58.000 0.106 0.000 1.112 43 F CB 1.819 40.822 39.000 0.004 0.000 1.126 43 F HN 0.395 nan 8.300 nan 0.000 0.481 44 V N 5.394 125.434 119.914 0.211 0.000 2.417 44 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 44 V C 0.112 176.269 176.094 0.106 0.000 1.024 44 V CA -0.853 61.529 62.300 0.137 0.000 0.861 44 V CB 1.548 33.428 31.823 0.095 0.000 0.985 44 V HN 0.577 nan 8.190 nan 0.000 0.436 45 L N 2.594 123.867 121.223 0.085 0.000 2.416 45 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 45 L C 0.312 177.210 176.870 0.046 0.000 1.093 45 L CA -0.499 54.374 54.840 0.055 0.000 0.801 45 L CB 1.199 43.285 42.059 0.045 0.000 1.191 45 L HN 0.569 nan 8.230 nan 0.000 0.459 46 D N -0.170 120.251 120.400 0.034 0.000 2.398 46 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 46 D C 0.334 176.649 176.300 0.024 0.000 1.227 46 D CA 1.079 55.097 54.000 0.030 0.000 0.980 46 D CB 1.217 42.032 40.800 0.025 0.000 1.106 46 D HN 0.717 nan 8.370 nan 0.000 0.493 47 G N -1.124 107.688 108.800 0.020 0.000 2.741 47 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 47 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 47 G C -1.044 173.867 174.900 0.017 0.000 1.364 47 G CA -0.185 44.924 45.100 0.016 0.000 0.866 47 G HN 0.649 nan 8.290 nan 0.000 0.555 48 V N 0.682 120.604 119.914 0.013 0.000 2.656 48 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 48 V C 0.924 177.024 176.094 0.011 0.000 1.051 48 V CA 0.423 62.730 62.300 0.012 0.000 0.893 48 V CB 1.575 33.403 31.823 0.008 0.000 0.999 48 V HN 1.520 nan 8.190 nan 0.000 0.426 49 N N 3.022 121.729 118.700 0.012 0.000 2.714 49 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 49 N C -0.312 175.205 175.510 0.013 0.000 1.024 49 N CA 0.222 53.279 53.050 0.011 0.000 0.726 49 N CB -0.056 38.435 38.487 0.007 0.000 0.908 49 N HN 0.762 nan 8.380 nan 0.000 0.542 50 Q N 1.068 120.879 119.800 0.019 0.000 2.337 50 Q HA 0.513 4.853 4.340 -0.000 0.000 0.266 50 Q C -0.537 175.480 176.000 0.029 0.000 1.023 50 Q CA -0.323 55.492 55.803 0.020 0.000 0.829 50 Q CB 2.048 30.798 28.738 0.021 0.000 1.306 50 Q HN 0.282 nan 8.270 nan 0.000 0.449 51 R N 1.481 121.996 120.500 0.026 0.000 2.510 51 R HA 0.410 4.750 4.340 -0.000 0.000 0.287 51 R C -1.026 175.289 176.300 0.025 0.000 1.084 51 R CA -0.411 55.710 56.100 0.035 0.000 0.934 51 R CB 2.085 32.407 30.300 0.036 0.000 1.201 51 R HN 0.574 nan 8.270 nan 0.000 0.431 52 E N 1.268 121.482 120.200 0.024 0.000 2.256 52 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 52 E C -0.854 175.747 176.600 0.001 0.000 0.877 52 E CA -0.648 55.755 56.400 0.004 0.000 0.757 52 E CB 2.522 32.213 29.700 -0.014 0.000 1.183 52 E HN 0.315 nan 8.360 nan 0.000 0.418 53 S N 1.865 117.562 115.700 -0.005 0.000 2.592 53 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 53 S C 0.065 174.640 174.600 -0.042 0.000 1.326 53 S CA -0.319 57.876 58.200 -0.008 0.000 1.024 53 S CB 0.342 63.542 63.200 -0.000 0.000 0.921 53 S HN 0.331 nan 8.310 nan 0.000 0.527 54 I N 3.783 124.320 120.570 -0.055 0.000 2.405 54 I HA 0.260 4.430 4.170 -0.000 0.000 0.280 54 I C -1.898 174.180 176.117 -0.064 0.000 1.027 54 I CA -2.051 59.189 61.300 -0.101 0.000 1.161 54 I CB 1.791 39.683 38.000 -0.180 0.000 1.300 54 I HN 0.424 nan 8.210 nan 0.000 0.463 55 P HA -0.183 nan 4.420 nan 0.000 0.216 55 P C 1.318 178.602 177.300 -0.027 0.000 1.150 55 P CA 1.232 64.312 63.100 -0.034 0.000 0.843 55 P CB 0.172 31.850 31.700 -0.036 0.000 0.787 56 S N -2.610 113.065 115.700 -0.043 0.000 2.603 56 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 56 S C 0.883 175.484 174.600 0.002 0.000 0.967 56 S CA 0.222 58.408 58.200 -0.023 0.000 0.920 56 S CB -0.710 62.469 63.200 -0.034 0.000 0.773 56 S HN 0.060 nan 8.310 nan 0.000 0.529 57 M N 1.948 121.548 119.600 0.000 0.000 2.389 57 M HA 0.364 4.844 4.480 -0.000 0.000 0.206 57 M C -3.085 173.314 176.300 0.164 0.000 0.976 57 M CA -1.798 53.555 55.300 0.089 0.000 0.648 57 M CB 1.493 34.031 32.600 -0.103 0.000 1.474 57 M HN -0.169 nan 8.290 nan 0.000 0.398 58 P HA 0.029 nan 4.420 nan 0.000 0.260 58 P C 1.064 178.490 177.300 0.210 0.000 1.172 58 P CA 1.511 64.683 63.100 0.121 0.000 0.760 58 P CB 0.518 32.250 31.700 0.052 0.000 0.773 59 G N 1.336 110.227 108.800 0.152 0.000 2.217 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 59 G C -0.003 174.990 174.900 0.155 0.000 0.990 59 G CA -0.108 45.099 45.100 0.178 0.000 0.627 59 G HN 0.541 nan 8.290 nan 0.000 0.522 60 V N 1.231 121.207 119.914 0.103 0.000 2.481 60 V HA 0.643 4.763 4.120 -0.000 0.000 0.286 60 V C 0.197 176.334 176.094 0.071 0.000 1.042 60 V CA -0.451 61.880 62.300 0.052 0.000 0.928 60 V CB 1.639 33.414 31.823 -0.080 0.000 0.986 60 V HN 0.393 nan 8.190 nan 0.000 0.462 61 E N 3.122 123.395 120.200 0.123 0.000 2.277 61 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 61 E C -0.915 175.780 176.600 0.158 0.000 0.901 61 E CA -1.007 55.457 56.400 0.108 0.000 0.782 61 E CB 2.392 32.157 29.700 0.108 0.000 1.228 61 E HN 0.533 nan 8.360 nan 0.000 0.424 62 R N 1.660 122.223 120.500 0.106 0.000 2.357 62 R HA 0.450 4.790 4.340 -0.000 0.000 0.296 62 R C -0.488 175.884 176.300 0.119 0.000 1.052 62 R CA -0.202 55.979 56.100 0.134 0.000 0.988 62 R CB 0.511 30.840 30.300 0.048 0.000 1.025 62 R HN 0.301 nan 8.270 nan 0.000 0.469 63 L N 1.547 122.854 121.223 0.140 0.000 2.408 63 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 63 L C 0.254 177.179 176.870 0.092 0.000 0.986 63 L CA -0.911 53.996 54.840 0.112 0.000 0.820 63 L CB 2.259 44.403 42.059 0.143 0.000 1.303 63 L HN 0.744 nan 8.230 nan 0.000 0.411 64 S N 1.240 116.979 115.700 0.064 0.000 2.608 64 S HA 0.336 4.806 4.470 -0.000 0.000 0.261 64 S C 1.219 175.852 174.600 0.056 0.000 1.314 64 S CA -0.646 57.585 58.200 0.053 0.000 0.992 64 S CB 1.074 64.295 63.200 0.035 0.000 0.935 64 S HN 0.543 nan 8.310 nan 0.000 0.564 65 I N 1.514 122.113 120.570 0.050 0.000 2.208 65 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 65 I C 2.445 178.587 176.117 0.041 0.000 1.097 65 I CA 1.836 63.167 61.300 0.051 0.000 1.363 65 I CB -0.621 37.404 38.000 0.041 0.000 1.051 65 I HN 0.833 nan 8.210 nan 0.000 0.413 66 D N 0.556 120.972 120.400 0.027 0.000 2.149 66 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 66 D C 1.835 178.141 176.300 0.011 0.000 0.990 66 D CA 1.263 55.272 54.000 0.015 0.000 0.839 66 D CB -0.529 40.275 40.800 0.007 0.000 0.948 66 D HN 0.377 nan 8.370 nan 0.000 0.460 67 Q N -0.017 119.792 119.800 0.015 0.000 2.123 67 Q HA -0.010 4.330 4.340 -0.000 0.000 0.199 67 Q C 2.465 178.458 176.000 -0.012 0.000 0.966 67 Q CA 0.286 56.091 55.803 0.004 0.000 0.845 67 Q CB -0.497 28.254 28.738 0.021 0.000 0.907 67 Q HN 0.328 nan 8.270 nan 0.000 0.439 68 L N 0.624 121.866 121.223 0.032 0.000 2.017 68 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 68 L C 2.114 178.981 176.870 -0.005 0.000 1.073 68 L CA 1.450 56.321 54.840 0.051 0.000 0.745 68 L CB -0.624 41.513 42.059 0.130 0.000 0.894 68 L HN 0.126 nan 8.230 nan 0.000 0.432 69 L N -1.091 120.165 121.223 0.055 0.000 2.083 69 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 69 L C 2.497 179.409 176.870 0.070 0.000 1.083 69 L CA 1.440 56.360 54.840 0.133 0.000 0.752 69 L CB -0.520 41.586 42.059 0.079 0.000 0.899 69 L HN 0.288 nan 8.230 nan 0.000 0.433 70 I N -0.575 119.977 120.570 -0.031 0.000 2.202 70 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 70 I C 2.562 178.547 176.117 -0.220 0.000 1.091 70 I CA 1.045 62.300 61.300 -0.075 0.000 1.368 70 I CB -0.260 37.701 38.000 -0.064 0.000 1.058 70 I HN 0.237 nan 8.210 nan 0.000 0.410 71 E N 0.923 120.887 120.200 -0.394 0.000 2.150 71 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 71 E C 2.295 178.057 176.600 -1.396 0.000 0.985 71 E CA 1.267 57.184 56.400 -0.805 0.000 0.814 71 E CB -0.287 28.889 29.700 -0.872 0.000 0.752 71 E HN 0.486 nan 8.360 nan 0.000 0.466 72 A N 1.394 123.576 122.820 -1.064 0.000 2.067 72 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 72 A C 2.086 179.258 177.584 -0.686 0.000 1.158 72 A CA 1.534 53.093 52.037 -0.796 0.000 0.661 72 A CB -0.462 18.326 19.000 -0.352 0.000 0.801 72 A HN 0.318 nan 8.150 nan 0.000 0.452 73 E N -0.146 119.849 120.200 -0.343 0.000 2.118 73 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 73 E C 1.861 178.349 176.600 -0.187 0.000 0.992 73 E CA 1.590 57.913 56.400 -0.128 0.000 0.804 73 E CB -0.105 29.637 29.700 0.071 0.000 0.741 73 E HN 0.591 nan 8.360 nan 0.000 0.458 74 E N -0.223 119.817 120.200 -0.268 0.000 2.158 74 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 74 E C 1.507 178.083 176.600 -0.041 0.000 0.982 74 E CA 1.195 57.503 56.400 -0.153 0.000 0.823 74 E CB -0.304 29.302 29.700 -0.156 0.000 0.766 74 E HN 0.408 nan 8.360 nan 0.000 0.468 75 W N 0.189 121.420 121.300 -0.115 0.000 2.363 75 W HA -0.068 4.592 4.660 -0.000 0.000 0.296 75 W C 2.049 178.477 176.519 -0.151 0.000 1.212 75 W CA 0.621 57.892 57.345 -0.124 0.000 1.260 75 W CB -1.186 28.186 29.460 -0.147 0.000 1.131 75 W HN 0.025 nan 8.180 nan 0.000 0.530 76 V N 0.959 120.846 119.914 -0.044 0.000 2.358 76 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 76 V C 2.591 178.673 176.094 -0.020 0.000 1.047 76 V CA 2.224 64.466 62.300 -0.097 0.000 1.035 76 V CB -1.485 30.174 31.823 -0.273 0.000 0.658 76 V HN 0.112 nan 8.190 nan 0.000 0.452 77 A N -0.321 122.491 122.820 -0.014 0.000 1.978 77 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 77 A C 2.128 179.729 177.584 0.028 0.000 1.170 77 A CA 1.670 53.715 52.037 0.014 0.000 0.636 77 A CB -0.539 18.467 19.000 0.011 0.000 0.810 77 A HN 0.533 nan 8.150 nan 0.000 0.448 78 L N -1.482 119.769 121.223 0.046 0.000 2.478 78 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 78 L C 1.716 178.610 176.870 0.040 0.000 1.140 78 L CA 0.633 55.505 54.840 0.054 0.000 0.842 78 L CB -0.217 41.894 42.059 0.088 0.000 0.953 78 L HN 0.604 nan 8.230 nan 0.000 0.452 79 G N 0.462 109.281 108.800 0.032 0.000 2.132 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 79 G C 0.232 175.139 174.900 0.011 0.000 0.989 79 G CA -0.398 44.713 45.100 0.019 0.000 0.676 79 G HN 0.246 nan 8.290 nan 0.000 0.522 80 I N 1.450 122.028 120.570 0.014 0.000 2.598 80 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 80 I C -0.127 175.975 176.117 -0.026 0.000 1.140 80 I CA -1.559 59.731 61.300 -0.016 0.000 1.420 80 I CB 1.048 39.024 38.000 -0.040 0.000 1.387 80 I HN -0.051 nan 8.210 nan 0.000 0.553 81 P HA -0.030 nan 4.420 nan 0.000 0.217 81 P C -0.046 177.230 177.300 -0.039 0.000 1.151 81 P CA 0.867 63.953 63.100 -0.023 0.000 0.828 81 P CB 0.339 32.033 31.700 -0.011 0.000 0.788 82 A N -1.496 121.281 122.820 -0.071 0.000 2.606 82 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 82 A C -1.486 176.010 177.584 -0.147 0.000 1.082 82 A CA -0.637 51.344 52.037 -0.092 0.000 0.685 82 A CB 0.618 19.558 19.000 -0.100 0.000 1.284 82 A HN -0.049 nan 8.150 nan 0.000 0.408 83 L N 0.404 121.542 121.223 -0.142 0.000 2.330 83 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 83 L C 0.291 177.038 176.870 -0.205 0.000 1.013 83 L CA -0.898 53.824 54.840 -0.196 0.000 0.816 83 L CB 2.076 44.052 42.059 -0.138 0.000 1.287 83 L HN 0.869 nan 8.230 nan 0.000 0.435 84 A N 3.184 125.860 122.820 -0.240 0.000 2.285 84 A HA 0.676 4.996 4.320 -0.000 0.000 0.310 84 A C -0.654 176.705 177.584 -0.375 0.000 1.266 84 A CA -0.475 51.396 52.037 -0.276 0.000 0.832 84 A CB 0.525 19.415 19.000 -0.184 0.000 1.163 84 A HN 0.619 nan 8.150 nan 0.000 0.499 85 L N 2.009 122.955 121.223 -0.461 0.000 2.326 85 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 85 L C -1.094 175.364 176.870 -0.686 0.000 1.092 85 L CA -0.044 54.557 54.840 -0.397 0.000 0.810 85 L CB 0.659 42.568 42.059 -0.250 0.000 1.153 85 L HN 0.647 nan 8.230 nan 0.000 0.439 86 F N 3.632 123.550 119.950 -0.053 0.000 2.577 86 F HA 0.360 4.887 4.527 0.000 0.000 0.344 86 F C -2.080 173.756 175.800 0.060 0.000 1.145 86 F CA -2.135 55.886 58.000 0.036 0.000 0.996 86 F CB 1.547 40.590 39.000 0.071 0.000 1.248 86 F HN 0.264 nan 8.300 nan 0.000 0.447 87 P HA 0.116 nan 4.420 nan 0.000 0.275 87 P C -0.458 176.876 177.300 0.056 0.000 1.227 87 P CA -0.139 63.024 63.100 0.106 0.000 0.781 87 P CB 2.022 33.792 31.700 0.118 0.000 0.906 88 V N 3.898 123.840 119.914 0.045 0.000 2.221 88 V HA 0.081 4.201 4.120 -0.000 0.000 0.258 88 V C 0.825 176.894 176.094 -0.041 0.000 1.179 88 V CA -0.059 62.228 62.300 -0.021 0.000 1.022 88 V CB -0.538 31.279 31.823 -0.010 0.000 1.228 88 V HN 0.554 nan 8.190 nan 0.000 0.487 89 T N 6.669 121.165 114.554 -0.096 0.000 2.928 89 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 89 T C -2.087 172.587 174.700 -0.043 0.000 1.035 89 T CA -0.411 61.652 62.100 -0.062 0.000 1.145 89 T CB 0.626 69.395 68.868 -0.164 0.000 0.963 89 T HN 0.375 nan 8.240 nan 0.000 0.545 90 P HA 0.087 nan 4.420 nan 0.000 0.266 90 P C 1.051 178.340 177.300 -0.017 0.000 1.195 90 P CA -0.256 62.838 63.100 -0.011 0.000 0.768 90 P CB 0.441 32.144 31.700 0.004 0.000 0.838 91 V N 3.126 123.025 119.914 -0.025 0.000 2.324 91 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 91 V C 2.199 178.283 176.094 -0.016 0.000 1.060 91 V CA 2.302 64.586 62.300 -0.027 0.000 1.042 91 V CB -1.077 30.730 31.823 -0.026 0.000 0.650 91 V HN 0.723 nan 8.190 nan 0.000 0.450 92 E N 0.670 120.865 120.200 -0.008 0.000 2.409 92 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 92 E C 1.610 178.210 176.600 0.001 0.000 1.024 92 E CA 1.053 57.451 56.400 -0.004 0.000 0.861 92 E CB -0.253 29.445 29.700 -0.003 0.000 0.788 92 E HN 0.574 nan 8.360 nan 0.000 0.521 93 K N 0.735 121.141 120.400 0.011 0.000 2.374 93 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 93 K C 0.213 176.838 176.600 0.042 0.000 1.023 93 K CA -0.051 56.251 56.287 0.026 0.000 1.103 93 K CB 0.504 33.034 32.500 0.049 0.000 0.848 93 K HN -0.004 nan 8.250 nan 0.000 0.528 94 K N 1.449 121.860 120.400 0.019 0.000 2.218 94 K HA 0.189 4.509 4.320 -0.000 0.000 0.276 94 K C 0.024 176.619 176.600 -0.009 0.000 1.022 94 K CA -0.215 56.077 56.287 0.009 0.000 0.946 94 K CB 1.467 33.947 32.500 -0.034 0.000 1.000 94 K HN 0.019 nan 8.250 nan 0.000 0.468 95 S N 1.095 116.784 115.700 -0.017 0.000 2.688 95 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 95 S C 0.627 175.210 174.600 -0.028 0.000 1.175 95 S CA -0.994 57.195 58.200 -0.018 0.000 0.818 95 S CB 0.474 63.668 63.200 -0.011 0.000 1.157 95 S HN 0.489 nan 8.310 nan 0.000 0.482 96 L N 0.874 122.102 121.223 0.009 0.000 2.156 96 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 96 L C 1.919 178.824 176.870 0.059 0.000 1.095 96 L CA 1.789 56.661 54.840 0.053 0.000 0.770 96 L CB -0.608 41.497 42.059 0.077 0.000 0.914 96 L HN 0.902 nan 8.230 nan 0.000 0.439 97 D N 0.032 120.453 120.400 0.036 0.000 2.349 97 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 97 D C 1.175 177.490 176.300 0.026 0.000 1.016 97 D CA 0.661 54.687 54.000 0.043 0.000 0.870 97 D CB 0.080 40.906 40.800 0.044 0.000 0.917 97 D HN 0.114 nan 8.370 nan 0.000 0.524 98 A N -0.440 122.379 122.820 -0.000 0.000 2.799 98 A HA -0.168 4.152 4.320 -0.000 0.000 0.287 98 A C 1.848 179.309 177.584 -0.204 0.000 1.484 98 A CA 1.196 53.222 52.037 -0.018 0.000 0.813 98 A CB -2.229 16.801 19.000 0.050 0.000 1.009 98 A HN 0.835 nan 8.150 nan 0.000 0.545 99 A N -0.774 121.891 122.820 -0.258 0.000 2.019 99 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 99 A C 1.670 178.700 177.584 -0.923 0.000 1.164 99 A CA 2.051 53.701 52.037 -0.645 0.000 0.644 99 A CB -0.269 18.533 19.000 -0.331 0.000 0.805 99 A HN 0.994 nan 8.150 nan 0.000 0.449 100 E N 0.406 120.282 120.200 -0.541 0.000 2.333 100 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 100 E C 1.828 177.892 176.600 -0.893 0.000 1.007 100 E CA 1.097 57.199 56.400 -0.497 0.000 0.845 100 E CB -0.432 29.193 29.700 -0.124 0.000 0.766 100 E HN 0.510 nan 8.360 nan 0.000 0.507 101 A N 0.088 122.145 122.820 -1.272 0.000 1.978 101 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 101 A C 1.551 178.787 177.584 -0.580 0.000 1.170 101 A CA 1.642 52.882 52.037 -1.328 0.000 0.636 101 A CB -0.765 17.784 19.000 -0.752 0.000 0.810 101 A HN 0.572 nan 8.150 nan 0.000 0.448 102 Y N -2.130 117.959 120.300 -0.351 0.000 2.636 102 Y HA 0.429 4.979 4.550 -0.000 0.000 0.260 102 Y C 0.180 175.992 175.900 -0.147 0.000 1.177 102 Y CA -1.509 56.456 58.100 -0.225 0.000 1.209 102 Y CB -0.959 37.388 38.460 -0.187 0.000 1.166 102 Y HN 0.142 nan 8.280 nan 0.000 0.531 103 N N 3.726 122.276 118.700 -0.251 0.000 2.468 103 N HA 0.065 4.805 4.740 -0.000 0.000 0.265 103 N C -1.838 173.658 175.510 -0.024 0.000 1.199 103 N CA -2.053 50.928 53.050 -0.115 0.000 0.928 103 N CB 1.363 39.755 38.487 -0.159 0.000 1.059 103 N HN 0.054 nan 8.380 nan 0.000 0.467 104 P HA -0.057 nan 4.420 nan 0.000 0.222 104 P C 0.096 177.408 177.300 0.020 0.000 1.147 104 P CA 1.143 64.260 63.100 0.028 0.000 0.790 104 P CB 0.379 32.097 31.700 0.030 0.000 0.780 105 E N -0.533 119.672 120.200 0.008 0.000 2.465 105 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 105 E C 1.156 177.764 176.600 0.013 0.000 1.028 105 E CA -0.083 56.324 56.400 0.010 0.000 0.899 105 E CB -0.162 29.541 29.700 0.006 0.000 1.032 105 E HN 0.129 nan 8.360 nan 0.000 0.468 106 G N 0.808 109.614 108.800 0.011 0.000 2.636 106 G HA2 0.143 4.103 3.960 -0.000 0.000 0.246 106 G HA3 0.143 4.103 3.960 -0.000 0.000 0.246 106 G C 1.219 176.156 174.900 0.061 0.000 1.216 106 G CA -0.541 44.581 45.100 0.036 0.000 0.854 106 G HN 0.068 nan 8.290 nan 0.000 0.572 107 I N 1.082 121.707 120.570 0.092 0.000 2.163 107 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 107 I C 3.109 179.261 176.117 0.058 0.000 1.085 107 I CA 1.743 63.089 61.300 0.076 0.000 1.347 107 I CB -0.213 37.839 38.000 0.088 0.000 1.044 107 I HN 0.539 nan 8.210 nan 0.000 0.408 108 A N 0.039 122.905 122.820 0.077 0.000 1.902 108 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 108 A C 2.202 179.759 177.584 -0.044 0.000 1.181 108 A CA 1.684 53.715 52.037 -0.009 0.000 0.623 108 A CB -0.538 18.446 19.000 -0.026 0.000 0.818 108 A HN 0.391 nan 8.150 nan 0.000 0.443 109 Q N -0.454 119.357 119.800 0.018 0.000 2.046 109 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 109 Q C 2.272 178.280 176.000 0.014 0.000 0.975 109 Q CA 1.776 57.597 55.803 0.029 0.000 0.836 109 Q CB -0.242 28.534 28.738 0.062 0.000 0.896 109 Q HN 0.649 nan 8.270 nan 0.000 0.428 110 R N -0.133 120.379 120.500 0.020 0.000 2.096 110 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 110 R C 2.208 178.517 176.300 0.015 0.000 1.127 110 R CA 1.179 57.290 56.100 0.018 0.000 0.968 110 R CB -0.416 29.898 30.300 0.022 0.000 0.861 110 R HN 0.267 nan 8.270 nan 0.000 0.440 111 A N 0.263 123.091 122.820 0.014 0.000 1.898 111 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 111 A C 2.135 179.725 177.584 0.011 0.000 1.181 111 A CA 1.837 53.886 52.037 0.019 0.000 0.620 111 A CB -0.769 18.243 19.000 0.020 0.000 0.819 111 A HN 0.263 nan 8.150 nan 0.000 0.442 112 T N -0.096 114.446 114.554 -0.019 0.000 2.652 112 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 112 T C 2.063 176.763 174.700 0.000 0.000 1.039 112 T CA 1.652 63.737 62.100 -0.025 0.000 1.153 112 T CB -0.279 68.551 68.868 -0.063 0.000 0.863 112 T HN 0.505 nan 8.240 nan 0.000 0.428 113 R N 0.904 121.406 120.500 0.003 0.000 2.091 113 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 113 R C 2.826 179.130 176.300 0.006 0.000 1.136 113 R CA 1.314 57.418 56.100 0.006 0.000 0.959 113 R CB -0.525 29.779 30.300 0.007 0.000 0.856 113 R HN 0.384 nan 8.270 nan 0.000 0.437 114 A N 1.157 123.983 122.820 0.010 0.000 1.902 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 114 A C 2.182 179.775 177.584 0.016 0.000 1.181 114 A CA 1.156 53.197 52.037 0.005 0.000 0.623 114 A CB -0.449 18.560 19.000 0.015 0.000 0.818 114 A HN 0.169 nan 8.150 nan 0.000 0.443 115 L N -1.110 120.152 121.223 0.064 0.000 2.072 115 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 115 L C 2.778 179.719 176.870 0.117 0.000 1.079 115 L CA 0.786 55.714 54.840 0.148 0.000 0.752 115 L CB -0.398 41.763 42.059 0.169 0.000 0.906 115 L HN 0.235 nan 8.230 nan 0.000 0.436 116 R N 0.008 120.544 120.500 0.060 0.000 2.120 116 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 116 R C 2.009 178.319 176.300 0.016 0.000 1.123 116 R CA 1.124 57.250 56.100 0.044 0.000 0.975 116 R CB -0.522 29.791 30.300 0.023 0.000 0.866 116 R HN 0.489 nan 8.270 nan 0.000 0.446 117 E N 0.598 120.790 120.200 -0.014 0.000 2.072 117 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 117 E C 1.973 178.507 176.600 -0.110 0.000 0.982 117 E CA 0.793 57.164 56.400 -0.048 0.000 0.803 117 E CB 0.127 29.796 29.700 -0.051 0.000 0.755 117 E HN 0.006 nan 8.360 nan 0.000 0.453 118 R N -0.575 119.808 120.500 -0.195 0.000 2.090 118 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 118 R C 0.054 175.984 176.300 -0.617 0.000 1.110 118 R CA 1.055 56.865 56.100 -0.482 0.000 0.973 118 R CB 0.042 29.913 30.300 -0.715 0.000 0.869 118 R HN 0.018 nan 8.270 nan 0.000 0.440 119 F N -0.213 119.740 119.950 0.004 0.000 2.622 119 F HA 0.412 4.939 4.527 -0.000 0.000 0.338 119 F C -1.921 173.885 175.800 0.010 0.000 1.334 119 F CA -2.700 55.305 58.000 0.010 0.000 1.179 119 F CB 1.839 40.851 39.000 0.020 0.000 1.471 119 F HN -0.061 nan 8.300 nan 0.000 0.576 120 P HA -0.174 nan 4.420 nan 0.000 0.217 120 P C 1.237 178.585 177.300 0.079 0.000 1.148 120 P CA 1.476 64.622 63.100 0.077 0.000 0.828 120 P CB 0.387 32.113 31.700 0.043 0.000 0.783 121 E N -1.208 119.049 120.200 0.095 0.000 2.478 121 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 121 E C 0.649 177.285 176.600 0.060 0.000 1.045 121 E CA -0.100 56.340 56.400 0.067 0.000 0.868 121 E CB -0.304 29.432 29.700 0.060 0.000 0.885 121 E HN 0.227 nan 8.360 nan 0.000 0.505 122 L N 1.349 122.623 121.223 0.086 0.000 2.367 122 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 122 L C 0.460 177.346 176.870 0.026 0.000 1.129 122 L CA -0.104 54.764 54.840 0.045 0.000 0.839 122 L CB 1.115 43.203 42.059 0.048 0.000 1.133 122 L HN -0.065 nan 8.230 nan 0.000 0.453 123 G N 6.220 115.016 108.800 -0.006 0.000 2.406 123 G HA2 0.442 4.402 3.960 -0.000 0.000 0.251 123 G HA3 0.442 4.402 3.960 -0.000 0.000 0.251 123 G C -0.504 174.369 174.900 -0.046 0.000 1.271 123 G CA -0.507 44.576 45.100 -0.028 0.000 0.859 123 G HN 0.516 nan 8.290 nan 0.000 0.540 124 I N 3.112 123.651 120.570 -0.052 0.000 2.382 124 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 124 I C -0.080 175.970 176.117 -0.113 0.000 1.002 124 I CA -0.972 60.282 61.300 -0.076 0.000 1.135 124 I CB 1.375 39.343 38.000 -0.054 0.000 1.288 124 I HN 0.308 nan 8.210 nan 0.000 0.448 125 I N 6.191 126.670 120.570 -0.152 0.000 2.328 125 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 125 I C 0.654 176.639 176.117 -0.220 0.000 1.012 125 I CA -0.375 60.824 61.300 -0.168 0.000 1.195 125 I CB 1.583 39.473 38.000 -0.184 0.000 1.350 125 I HN 0.573 nan 8.210 nan 0.000 0.464 126 T N 0.542 114.972 114.554 -0.207 0.000 2.918 126 T HA 0.308 4.658 4.350 -0.000 0.000 0.283 126 T C -0.424 174.171 174.700 -0.176 0.000 1.001 126 T CA -0.815 61.096 62.100 -0.315 0.000 1.041 126 T CB 1.966 70.481 68.868 -0.589 0.000 1.028 126 T HN 0.408 nan 8.240 nan 0.000 0.511 127 D N 0.781 121.060 120.400 -0.203 0.000 2.249 127 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 127 D C -0.889 175.521 176.300 0.183 0.000 1.114 127 D CA -0.476 53.501 54.000 -0.038 0.000 0.854 127 D CB 0.934 41.658 40.800 -0.127 0.000 1.132 127 D HN 0.393 nan 8.370 nan 0.000 0.461 128 V N 3.331 123.329 119.914 0.140 0.000 2.311 128 V HA 0.809 4.929 4.120 -0.000 0.000 0.275 128 V C 0.007 176.140 176.094 0.065 0.000 1.022 128 V CA -0.149 62.224 62.300 0.121 0.000 0.830 128 V CB 0.134 31.991 31.823 0.057 0.000 1.012 128 V HN 0.818 nan 8.190 nan 0.000 0.452 129 A N 4.486 127.378 122.820 0.120 0.000 2.571 129 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 129 A C -0.494 177.216 177.584 0.210 0.000 1.005 129 A CA -0.553 51.541 52.037 0.096 0.000 0.682 129 A CB 0.843 19.877 19.000 0.057 0.000 1.292 129 A HN 0.581 nan 8.150 nan 0.000 0.420 130 L N 1.202 122.524 121.223 0.166 0.000 2.640 130 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 130 L C 1.752 178.736 176.870 0.189 0.000 1.123 130 L CA 0.620 55.617 54.840 0.262 0.000 0.900 130 L CB -0.204 41.939 42.059 0.140 0.000 1.146 130 L HN 0.970 nan 8.230 nan 0.000 0.484 131 D N 0.990 121.449 120.400 0.099 0.000 2.178 131 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 131 D C -0.881 175.364 176.300 -0.093 0.000 0.980 131 D CA 0.955 54.974 54.000 0.032 0.000 0.842 131 D CB -1.350 39.491 40.800 0.069 0.000 0.948 131 D HN 0.254 nan 8.370 nan 0.000 0.472 132 P HA 0.029 nan 4.420 nan 0.000 0.233 132 P C 0.660 177.499 177.300 -0.768 0.000 1.167 132 P CA 0.681 63.429 63.100 -0.587 0.000 0.770 132 P CB -0.218 30.946 31.700 -0.892 0.000 0.837 133 F N -1.602 118.331 119.950 -0.029 0.000 2.706 133 F HA 0.157 4.684 4.527 -0.000 0.000 0.308 133 F C 1.230 176.961 175.800 -0.116 0.000 1.095 133 F CA -0.072 57.889 58.000 -0.065 0.000 1.244 133 F CB -0.868 38.094 39.000 -0.064 0.000 1.063 133 F HN -0.239 nan 8.300 nan 0.000 0.582 134 T N -2.497 112.020 114.554 -0.062 0.000 2.907 134 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 134 T C 1.351 175.866 174.700 -0.310 0.000 1.004 134 T CA 0.015 61.947 62.100 -0.281 0.000 1.063 134 T CB 1.635 70.136 68.868 -0.610 0.000 0.992 134 T HN 0.190 nan 8.240 nan 0.000 0.483 135 T N -0.988 113.380 114.554 -0.311 0.000 2.915 135 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 135 T C 1.601 176.228 174.700 -0.122 0.000 1.071 135 T CA 1.313 63.319 62.100 -0.156 0.000 1.132 135 T CB -0.784 68.046 68.868 -0.064 0.000 0.878 135 T HN 0.938 nan 8.240 nan 0.000 0.479 136 H N 0.281 119.364 119.070 0.021 0.000 2.548 136 H HA 0.386 4.942 4.556 -0.000 0.000 0.265 136 H C 2.023 177.368 175.328 0.028 0.000 0.969 136 H CA 0.301 56.363 56.048 0.024 0.000 1.155 136 H CB -0.388 29.391 29.762 0.027 0.000 1.394 136 H HN 0.529 nan 8.280 nan 0.000 0.570 137 G N 1.064 109.852 108.800 -0.020 0.000 2.184 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 137 G C 0.262 175.270 174.900 0.179 0.000 0.975 137 G CA 0.288 45.425 45.100 0.062 0.000 0.642 137 G HN 0.437 nan 8.290 nan 0.000 0.536 138 Q N 0.154 120.201 119.800 0.411 0.000 2.312 138 Q HA 0.334 4.674 4.340 -0.000 0.000 0.236 138 Q C 0.564 176.690 176.000 0.210 0.000 0.965 138 Q CA -0.111 55.891 55.803 0.331 0.000 0.894 138 Q CB 0.585 29.471 28.738 0.247 0.000 1.225 138 Q HN 0.237 nan 8.270 nan 0.000 0.478 139 D N 0.000 120.476 120.400 0.127 0.000 2.355 139 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 139 D C 0.643 176.897 176.300 -0.076 0.000 1.004 139 D CA 0.486 54.497 54.000 0.018 0.000 0.880 139 D CB 0.301 41.119 40.800 0.030 0.000 0.911 139 D HN 0.541 nan 8.370 nan 0.000 0.528 140 G N -0.550 108.180 108.800 -0.117 0.000 3.022 140 G HA2 0.515 4.475 3.960 -0.000 0.000 0.284 140 G HA3 0.515 4.475 3.960 -0.000 0.000 0.284 140 G C -0.909 174.000 174.900 0.015 0.000 1.375 140 G CA -0.631 44.405 45.100 -0.105 0.000 0.902 140 G HN -0.111 nan 8.290 nan 0.000 0.538 141 I N 1.105 121.667 120.570 -0.014 0.000 2.441 141 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 141 I C 0.245 176.332 176.117 -0.051 0.000 1.049 141 I CA -0.190 61.133 61.300 0.037 0.000 1.381 141 I CB 0.875 38.889 38.000 0.023 0.000 1.409 141 I HN 0.188 nan 8.210 nan 0.000 0.523 142 L N 5.380 126.564 121.223 -0.065 0.000 2.334 142 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 142 L C 0.378 177.228 176.870 -0.035 0.000 1.075 142 L CA -0.820 53.938 54.840 -0.137 0.000 0.804 142 L CB 1.033 42.936 42.059 -0.259 0.000 1.174 142 L HN 0.604 nan 8.230 nan 0.000 0.438 143 D N -0.124 120.276 120.400 0.001 0.000 2.478 143 D HA 0.039 4.679 4.640 -0.000 0.000 0.269 143 D C 0.251 176.570 176.300 0.031 0.000 1.232 143 D CA -0.510 53.513 54.000 0.039 0.000 1.059 143 D CB 0.564 41.416 40.800 0.087 0.000 1.104 143 D HN 0.345 nan 8.370 nan 0.000 0.566 144 D N -1.165 119.254 120.400 0.033 0.000 2.348 144 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 144 D C 0.399 176.715 176.300 0.027 0.000 0.970 144 D CA 0.674 54.690 54.000 0.026 0.000 0.889 144 D CB -0.073 40.740 40.800 0.022 0.000 0.912 144 D HN 0.360 nan 8.370 nan 0.000 0.524 145 D N -0.720 119.703 120.400 0.039 0.000 2.339 145 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 145 D C 1.478 177.811 176.300 0.055 0.000 1.050 145 D CA 0.404 54.429 54.000 0.041 0.000 0.856 145 D CB 0.692 41.513 40.800 0.036 0.000 0.922 145 D HN 0.224 nan 8.370 nan 0.000 0.518 146 G N 1.102 109.929 108.800 0.044 0.000 2.143 146 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 146 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 146 G C 0.004 174.937 174.900 0.055 0.000 0.981 146 G CA -0.007 45.102 45.100 0.016 0.000 0.665 146 G HN 0.391 nan 8.290 nan 0.000 0.528 147 Y N 0.839 121.116 120.300 -0.039 0.000 2.299 147 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 147 Y C 0.595 176.464 175.900 -0.051 0.000 1.164 147 Y CA -0.858 57.227 58.100 -0.024 0.000 1.234 147 Y CB 1.414 39.867 38.460 -0.011 0.000 1.219 147 Y HN 0.161 nan 8.280 nan 0.000 0.497 148 V N 8.333 127.790 119.914 -0.761 0.000 2.370 148 V HA 0.050 4.170 4.120 -0.000 0.000 0.257 148 V C 0.227 175.861 176.094 -0.767 0.000 1.064 148 V CA -0.414 61.496 62.300 -0.649 0.000 0.975 148 V CB -0.547 30.913 31.823 -0.603 0.000 1.067 148 V HN 0.620 nan 8.190 nan 0.000 0.485 149 L N 4.623 125.643 121.223 -0.338 0.000 2.540 149 L HA 0.065 4.405 4.340 -0.000 0.000 0.276 149 L C 1.759 178.538 176.870 -0.152 0.000 1.212 149 L CA 0.334 55.094 54.840 -0.133 0.000 0.893 149 L CB 0.046 42.086 42.059 -0.033 0.000 1.138 149 L HN 0.663 nan 8.230 nan 0.000 0.491 150 N N 1.550 120.214 118.700 -0.059 0.000 2.124 150 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 150 N C 0.949 176.431 175.510 -0.046 0.000 1.045 150 N CA 1.285 54.295 53.050 -0.066 0.000 0.846 150 N CB 0.271 38.758 38.487 -0.001 0.000 1.020 150 N HN 0.668 nan 8.380 nan 0.000 0.432 151 D N 0.575 120.966 120.400 -0.015 0.000 2.178 151 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 151 D C 2.058 178.344 176.300 -0.023 0.000 0.974 151 D CA 0.430 54.420 54.000 -0.016 0.000 0.841 151 D CB -0.222 40.576 40.800 -0.004 0.000 0.953 151 D HN 0.082 nan 8.370 nan 0.000 0.478 152 V N 0.684 120.586 119.914 -0.019 0.000 2.427 152 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 152 V C 2.380 178.458 176.094 -0.027 0.000 1.051 152 V CA 1.502 63.791 62.300 -0.018 0.000 1.048 152 V CB -0.366 31.452 31.823 -0.007 0.000 0.666 152 V HN 0.148 nan 8.190 nan 0.000 0.456 153 S N -0.098 115.574 115.700 -0.046 0.000 2.368 153 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 153 S C 1.896 176.468 174.600 -0.048 0.000 1.029 153 S CA 1.451 59.618 58.200 -0.054 0.000 0.988 153 S CB -0.299 62.838 63.200 -0.105 0.000 0.838 153 S HN 0.501 nan 8.310 nan 0.000 0.462 154 I N 2.078 122.617 120.570 -0.050 0.000 2.194 154 I HA -0.259 3.911 4.170 -0.000 0.000 0.246 154 I C 1.992 178.081 176.117 -0.046 0.000 1.093 154 I CA 1.260 62.533 61.300 -0.045 0.000 1.355 154 I CB -0.536 37.441 38.000 -0.038 0.000 1.046 154 I HN 0.200 nan 8.210 nan 0.000 0.413 155 D N 0.460 120.833 120.400 -0.045 0.000 2.123 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 155 D C 2.293 178.550 176.300 -0.073 0.000 0.992 155 D CA 1.263 55.228 54.000 -0.059 0.000 0.833 155 D CB -0.314 40.454 40.800 -0.053 0.000 0.954 155 D HN 0.217 nan 8.370 nan 0.000 0.455 156 V N 0.871 120.761 119.914 -0.040 0.000 2.453 156 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 156 V C 2.381 178.464 176.094 -0.017 0.000 1.048 156 V CA 0.734 63.030 62.300 -0.006 0.000 1.049 156 V CB -0.227 31.633 31.823 0.062 0.000 0.672 156 V HN 0.141 nan 8.190 nan 0.000 0.457 157 L N -0.114 121.089 121.223 -0.033 0.000 2.131 157 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 157 L C 2.423 179.245 176.870 -0.080 0.000 1.092 157 L CA 1.549 56.360 54.840 -0.048 0.000 0.759 157 L CB -1.114 40.921 42.059 -0.041 0.000 0.903 157 L HN 0.186 nan 8.230 nan 0.000 0.435 158 V N -0.599 119.267 119.914 -0.080 0.000 2.358 158 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 158 V C 2.664 178.683 176.094 -0.124 0.000 1.047 158 V CA 1.314 63.560 62.300 -0.090 0.000 1.035 158 V CB -0.445 31.332 31.823 -0.076 0.000 0.658 158 V HN 0.413 nan 8.190 nan 0.000 0.452 159 R N -0.392 120.014 120.500 -0.158 0.000 2.081 159 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 159 R C 2.409 178.614 176.300 -0.158 0.000 1.131 159 R CA 1.793 57.759 56.100 -0.222 0.000 0.960 159 R CB -0.368 29.641 30.300 -0.485 0.000 0.856 159 R HN 0.592 nan 8.270 nan 0.000 0.436 160 Q N 0.521 120.242 119.800 -0.131 0.000 2.030 160 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 160 Q C 2.077 177.754 176.000 -0.537 0.000 0.986 160 Q CA 1.933 57.570 55.803 -0.277 0.000 0.843 160 Q CB -0.130 28.467 28.738 -0.236 0.000 0.904 160 Q HN 0.375 nan 8.270 nan 0.000 0.420 161 A N 0.681 123.290 122.820 -0.352 0.000 1.902 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 161 A C 2.081 179.533 177.584 -0.220 0.000 1.181 161 A CA 1.284 53.153 52.037 -0.281 0.000 0.623 161 A CB -0.747 18.175 19.000 -0.130 0.000 0.818 161 A HN 0.469 nan 8.150 nan 0.000 0.443 162 L N 0.384 121.504 121.223 -0.172 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 3.069 179.862 176.870 -0.128 0.000 1.077 162 L CA 1.645 56.406 54.840 -0.131 0.000 0.747 162 L CB -0.513 41.509 42.059 -0.062 0.000 0.896 162 L HN 0.646 nan 8.230 nan 0.000 0.432 163 S N -1.273 114.352 115.700 -0.125 0.000 2.382 163 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 163 S C 1.768 176.385 174.600 0.028 0.000 1.027 163 S CA 1.240 59.413 58.200 -0.046 0.000 0.991 163 S CB -0.766 62.424 63.200 -0.016 0.000 0.823 163 S HN 0.549 nan 8.310 nan 0.000 0.469 164 H N 1.234 120.257 119.070 -0.077 0.000 2.389 164 H HA 0.160 4.716 4.556 -0.000 0.000 0.299 164 H C 2.648 177.897 175.328 -0.132 0.000 1.081 164 H CA 0.744 56.740 56.048 -0.085 0.000 1.345 164 H CB -0.227 29.488 29.762 -0.078 0.000 1.393 164 H HN 0.611 nan 8.280 nan 0.000 0.520 165 A N 1.379 124.134 122.820 -0.109 0.000 1.902 165 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 165 A C 2.072 179.511 177.584 -0.241 0.000 1.181 165 A CA 1.622 53.460 52.037 -0.333 0.000 0.623 165 A CB -0.300 18.174 19.000 -0.876 0.000 0.818 165 A HN 0.449 nan 8.150 nan 0.000 0.443 166 E N -0.214 119.900 120.200 -0.145 0.000 2.153 166 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 166 E C 2.055 178.668 176.600 0.022 0.000 0.988 166 E CA 0.897 57.306 56.400 0.015 0.000 0.811 166 E CB -0.262 29.465 29.700 0.045 0.000 0.746 166 E HN 0.621 nan 8.360 nan 0.000 0.466 167 A N 0.157 122.986 122.820 0.015 0.000 2.168 167 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 167 A C 1.785 179.373 177.584 0.007 0.000 1.152 167 A CA 1.046 53.093 52.037 0.018 0.000 0.716 167 A CB -0.246 18.770 19.000 0.026 0.000 0.794 167 A HN 0.368 nan 8.150 nan 0.000 0.465 168 G N -2.488 106.311 108.800 -0.002 0.000 2.163 168 G HA2 0.167 4.127 3.960 -0.000 0.000 0.213 168 G HA3 0.167 4.127 3.960 -0.000 0.000 0.213 168 G C 0.361 175.253 174.900 -0.014 0.000 0.991 168 G CA 0.103 45.203 45.100 0.000 0.000 0.653 168 G HN 1.522 nan 8.290 nan 0.000 0.518 169 A N -0.185 122.616 122.820 -0.031 0.000 2.511 169 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 169 A C 1.246 178.807 177.584 -0.039 0.000 1.069 169 A CA 1.291 53.301 52.037 -0.045 0.000 0.763 169 A CB 0.307 19.269 19.000 -0.064 0.000 1.001 169 A HN 0.491 nan 8.150 nan 0.000 0.498 170 Q N 0.587 120.365 119.800 -0.038 0.000 2.269 170 Q HA 0.163 4.503 4.340 -0.000 0.000 0.201 170 Q C -0.259 175.713 176.000 -0.046 0.000 0.946 170 Q CA 0.909 56.693 55.803 -0.031 0.000 0.877 170 Q CB 0.234 28.956 28.738 -0.026 0.000 0.963 170 Q HN 0.519 nan 8.270 nan 0.000 0.472 171 V N 0.728 120.604 119.914 -0.063 0.000 2.686 171 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 171 V C -0.770 175.288 176.094 -0.060 0.000 1.065 171 V CA -1.181 61.074 62.300 -0.075 0.000 0.894 171 V CB 1.983 33.736 31.823 -0.117 0.000 1.004 171 V HN 0.005 nan 8.190 nan 0.000 0.424 172 V N 1.202 121.097 119.914 -0.031 0.000 2.513 172 V HA 1.010 5.130 4.120 -0.000 0.000 0.299 172 V C 0.096 176.203 176.094 0.022 0.000 1.035 172 V CA -0.694 61.619 62.300 0.022 0.000 0.889 172 V CB 1.616 33.475 31.823 0.060 0.000 0.988 172 V HN 1.209 nan 8.190 nan 0.000 0.440 173 A N 5.247 128.106 122.820 0.065 0.000 2.431 173 A HA 0.836 5.156 4.320 -0.000 0.000 0.318 173 A C -2.862 174.839 177.584 0.194 0.000 1.330 173 A CA -1.763 50.366 52.037 0.153 0.000 0.804 173 A CB 0.953 20.089 19.000 0.227 0.000 1.135 173 A HN 0.741 nan 8.150 nan 0.000 0.483 174 P HA 0.117 nan 4.420 nan 0.000 0.275 174 P C 0.681 177.973 177.300 -0.014 0.000 1.276 174 P CA 0.238 63.368 63.100 0.050 0.000 0.782 174 P CB 1.009 32.732 31.700 0.038 0.000 0.851 175 S N 1.084 116.590 115.700 -0.324 0.000 2.575 175 S HA 0.014 4.484 4.470 -0.000 0.000 0.237 175 S C 1.028 175.415 174.600 -0.354 0.000 0.975 175 S CA -0.294 57.396 58.200 -0.850 0.000 0.960 175 S CB -0.413 61.988 63.200 -1.332 0.000 0.822 175 S HN 0.399 nan 8.310 nan 0.000 0.472 176 D N 0.950 121.261 120.400 -0.149 0.000 2.249 176 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 176 D C 0.817 177.124 176.300 0.011 0.000 0.962 176 D CA 0.274 54.235 54.000 -0.064 0.000 0.860 176 D CB -0.351 40.405 40.800 -0.072 0.000 0.955 176 D HN 0.253 nan 8.370 nan 0.000 0.505 177 M N -0.174 119.441 119.600 0.025 0.000 2.732 177 M HA -0.143 4.337 4.480 -0.000 0.000 0.207 177 M C -0.573 175.751 176.300 0.040 0.000 0.513 177 M CA 0.604 55.953 55.300 0.081 0.000 0.652 177 M CB -1.635 31.069 32.600 0.172 0.000 2.410 177 M HN 0.214 nan 8.290 nan 0.000 0.660 178 M N 0.075 119.653 119.600 -0.037 0.000 2.274 178 M HA 0.284 4.764 4.480 -0.000 0.000 0.344 178 M C 0.627 176.917 176.300 -0.017 0.000 1.161 178 M CA -0.089 55.173 55.300 -0.063 0.000 1.126 178 M CB 0.567 33.110 32.600 -0.094 0.000 1.522 178 M HN 0.028 nan 8.290 nan 0.000 0.461 179 D N 1.229 121.627 120.400 -0.003 0.000 2.414 179 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 179 D C 1.260 177.560 176.300 -0.000 0.000 1.129 179 D CA 0.974 54.980 54.000 0.009 0.000 0.885 179 D CB 0.725 41.537 40.800 0.021 0.000 1.198 179 D HN 0.908 nan 8.370 nan 0.000 0.437 180 G N 2.285 111.086 108.800 0.002 0.000 2.189 180 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 180 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 180 G C 1.350 176.244 174.900 -0.009 0.000 0.975 180 G CA 0.814 45.913 45.100 -0.002 0.000 0.644 180 G HN 0.571 nan 8.290 nan 0.000 0.537 181 R N 0.654 121.147 120.500 -0.012 0.000 2.148 181 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 181 R C 2.195 178.488 176.300 -0.013 0.000 1.088 181 R CA 1.673 57.763 56.100 -0.017 0.000 0.985 181 R CB -0.587 29.700 30.300 -0.023 0.000 0.880 181 R HN 0.423 nan 8.270 nan 0.000 0.451 182 I N 1.822 122.387 120.570 -0.007 0.000 2.163 182 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 182 I C 2.540 178.651 176.117 -0.010 0.000 1.085 182 I CA 1.704 63.000 61.300 -0.007 0.000 1.347 182 I CB -1.775 36.221 38.000 -0.007 0.000 1.044 182 I HN 0.364 nan 8.210 nan 0.000 0.408 183 G N 0.312 109.107 108.800 -0.009 0.000 2.408 183 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 183 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 183 G C 1.859 176.753 174.900 -0.010 0.000 1.150 183 G CA 0.895 45.990 45.100 -0.008 0.000 0.776 183 G HN 0.494 nan 8.290 nan 0.000 0.542 184 A N 0.820 123.632 122.820 -0.013 0.000 1.873 184 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 184 A C 2.380 179.952 177.584 -0.019 0.000 1.186 184 A CA 1.220 53.247 52.037 -0.018 0.000 0.616 184 A CB -0.346 18.641 19.000 -0.022 0.000 0.823 184 A HN 0.356 nan 8.150 nan 0.000 0.442 185 I N -0.978 119.580 120.570 -0.020 0.000 2.252 185 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 185 I C 2.655 178.766 176.117 -0.011 0.000 1.102 185 I CA 1.615 62.902 61.300 -0.022 0.000 1.385 185 I CB -0.218 37.768 38.000 -0.023 0.000 1.064 185 I HN 0.303 nan 8.210 nan 0.000 0.414 186 R N 1.600 122.096 120.500 -0.007 0.000 2.073 186 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 186 R C 1.980 178.282 176.300 0.003 0.000 1.134 186 R CA 1.772 57.871 56.100 -0.001 0.000 0.952 186 R CB -0.495 29.803 30.300 -0.003 0.000 0.850 186 R HN 0.365 nan 8.270 nan 0.000 0.433 187 E N -0.361 119.837 120.200 -0.002 0.000 2.085 187 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 187 E C 1.906 178.506 176.600 -0.000 0.000 0.994 187 E CA 1.373 57.771 56.400 -0.003 0.000 0.801 187 E CB -0.220 29.476 29.700 -0.008 0.000 0.743 187 E HN 0.514 nan 8.360 nan 0.000 0.453 188 A N 0.996 123.815 122.820 -0.001 0.000 1.930 188 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 188 A C 2.174 179.781 177.584 0.038 0.000 1.175 188 A CA 0.872 52.912 52.037 0.004 0.000 0.627 188 A CB -0.498 18.495 19.000 -0.012 0.000 0.815 188 A HN 0.113 nan 8.150 nan 0.000 0.443 189 L N -0.638 120.615 121.223 0.049 0.000 2.056 189 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 189 L C 2.693 179.614 176.870 0.084 0.000 1.078 189 L CA 1.233 56.141 54.840 0.112 0.000 0.749 189 L CB -0.510 41.596 42.059 0.078 0.000 0.901 189 L HN 0.348 nan 8.230 nan 0.000 0.433 190 E N -0.076 120.145 120.200 0.036 0.000 2.051 190 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 190 E C 2.373 178.968 176.600 -0.009 0.000 0.991 190 E CA 1.397 57.804 56.400 0.012 0.000 0.799 190 E CB -0.195 29.508 29.700 0.005 0.000 0.748 190 E HN 0.350 nan 8.360 nan 0.000 0.449 191 S N 0.759 116.455 115.700 -0.006 0.000 2.383 191 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 191 S C 1.900 176.476 174.600 -0.040 0.000 1.030 191 S CA 1.070 59.258 58.200 -0.020 0.000 1.002 191 S CB -0.063 63.127 63.200 -0.016 0.000 0.829 191 S HN 0.372 nan 8.310 nan 0.000 0.467 192 A N 0.043 122.839 122.820 -0.041 0.000 2.238 192 A HA 0.494 4.814 4.320 -0.000 0.000 0.208 192 A C 1.637 179.057 177.584 -0.274 0.000 1.177 192 A CA 0.830 52.801 52.037 -0.108 0.000 0.804 192 A CB -0.663 18.331 19.000 -0.010 0.000 0.823 192 A HN 0.862 nan 8.150 nan 0.000 0.482 193 G N -1.215 107.471 108.800 -0.191 0.000 2.157 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 193 G C 0.130 174.891 174.900 -0.230 0.000 0.979 193 G CA 0.257 45.236 45.100 -0.202 0.000 0.650 193 G HN 0.656 nan 8.290 nan 0.000 0.529 194 H N 1.603 120.666 119.070 -0.011 0.000 2.768 194 H HA 0.279 4.835 4.556 0.000 0.000 0.219 194 H C 1.832 177.155 175.328 -0.009 0.000 1.898 194 H CA 0.779 56.822 56.048 -0.009 0.000 1.313 194 H CB -0.162 29.595 29.762 -0.009 0.000 1.701 194 H HN 0.291 nan 8.280 nan 0.000 0.534 195 T N 0.243 114.832 114.554 0.058 0.000 2.759 195 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 195 T C 1.573 176.295 174.700 0.037 0.000 1.042 195 T CA 1.123 63.243 62.100 0.033 0.000 1.140 195 T CB 0.214 69.089 68.868 0.011 0.000 0.864 195 T HN 0.480 nan 8.240 nan 0.000 0.455 196 N N 0.758 119.485 118.700 0.045 0.000 2.214 196 N HA 0.167 4.907 4.740 -0.000 0.000 0.214 196 N C -0.451 175.074 175.510 0.025 0.000 1.132 196 N CA -0.008 53.060 53.050 0.029 0.000 0.856 196 N CB 0.620 39.121 38.487 0.024 0.000 1.020 196 N HN 0.202 nan 8.380 nan 0.000 0.509 197 V N 2.270 122.206 119.914 0.038 0.000 2.446 197 V HA 0.058 4.178 4.120 -0.000 0.000 0.276 197 V C 0.835 176.924 176.094 -0.008 0.000 1.030 197 V CA -0.074 62.231 62.300 0.008 0.000 1.033 197 V CB 0.097 31.917 31.823 -0.006 0.000 0.993 197 V HN 0.052 nan 8.190 nan 0.000 0.477 198 R N 4.094 124.578 120.500 -0.027 0.000 2.539 198 R HA 0.486 4.826 4.340 -0.000 0.000 0.275 198 R C -0.780 175.490 176.300 -0.051 0.000 1.077 198 R CA -0.341 55.733 56.100 -0.042 0.000 1.097 198 R CB 0.638 30.898 30.300 -0.067 0.000 1.018 198 R HN 0.517 nan 8.270 nan 0.000 0.483 199 I N 2.521 123.061 120.570 -0.050 0.000 2.382 199 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 199 I C -0.289 175.783 176.117 -0.074 0.000 1.007 199 I CA -0.111 61.162 61.300 -0.045 0.000 1.142 199 I CB 1.547 39.532 38.000 -0.024 0.000 1.289 199 I HN 0.512 nan 8.210 nan 0.000 0.453 200 M N 6.513 126.054 119.600 -0.097 0.000 2.206 200 M HA 0.641 5.121 4.480 -0.000 0.000 0.353 200 M C -0.212 176.054 176.300 -0.057 0.000 1.242 200 M CA -0.475 54.724 55.300 -0.168 0.000 1.179 200 M CB 0.304 32.728 32.600 -0.294 0.000 1.374 200 M HN 0.695 nan 8.290 nan 0.000 0.427 201 A N 4.263 127.062 122.820 -0.034 0.000 2.401 201 A HA 0.296 4.616 4.320 -0.000 0.000 0.259 201 A C -1.248 176.385 177.584 0.082 0.000 1.103 201 A CA -0.184 51.884 52.037 0.052 0.000 0.789 201 A CB 0.015 19.024 19.000 0.016 0.000 1.035 201 A HN 0.776 nan 8.150 nan 0.000 0.491 202 Y N 2.863 123.160 120.300 -0.005 0.000 2.613 202 Y HA 0.184 4.734 4.550 0.000 0.000 0.354 202 Y C 1.490 177.386 175.900 -0.006 0.000 1.063 202 Y CA 0.184 58.292 58.100 0.013 0.000 1.384 202 Y CB 0.667 39.139 38.460 0.019 0.000 1.199 202 Y HN 0.727 nan 8.280 nan 0.000 0.517 203 S N 1.951 117.708 115.700 0.094 0.000 2.371 203 S HA 0.145 4.615 4.470 -0.000 0.000 0.219 203 S C 1.020 175.621 174.600 0.002 0.000 1.040 203 S CA 0.570 58.789 58.200 0.033 0.000 0.958 203 S CB 0.106 63.302 63.200 -0.006 0.000 0.860 203 S HN 0.561 nan 8.310 nan 0.000 0.487 204 A N 1.874 124.695 122.820 0.001 0.000 2.801 204 A HA 0.535 4.855 4.320 -0.000 0.000 0.344 204 A C -0.240 177.269 177.584 -0.125 0.000 1.322 204 A CA -0.415 51.564 52.037 -0.097 0.000 0.913 204 A CB -0.023 18.981 19.000 0.006 0.000 1.140 204 A HN 0.254 nan 8.150 nan 0.000 0.487 205 K N 2.346 122.650 120.400 -0.161 0.000 2.339 205 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 205 K C -1.502 174.992 176.600 -0.177 0.000 0.986 205 K CA -0.395 55.868 56.287 -0.040 0.000 0.866 205 K CB 0.638 33.184 32.500 0.078 0.000 1.103 205 K HN 0.533 nan 8.250 nan 0.000 0.441 206 Y N 1.343 121.593 120.300 -0.083 0.000 2.354 206 Y HA 0.348 4.898 4.550 -0.000 0.000 0.322 206 Y C 0.582 176.483 175.900 0.002 0.000 1.253 206 Y CA -0.716 57.319 58.100 -0.109 0.000 1.272 206 Y CB 1.552 39.784 38.460 -0.380 0.000 1.255 206 Y HN 0.644 nan 8.280 nan 0.000 0.500 207 A N 2.286 125.186 122.820 0.134 0.000 2.666 207 A HA 0.402 4.722 4.320 -0.000 0.000 0.301 207 A C 0.126 177.738 177.584 0.047 0.000 1.470 207 A CA 0.044 52.124 52.037 0.073 0.000 1.159 207 A CB -0.644 18.363 19.000 0.011 0.000 1.116 207 A HN 0.513 nan 8.150 nan 0.000 0.548 208 S N 1.188 116.836 115.700 -0.086 0.000 2.607 208 S HA 0.649 5.119 4.470 -0.000 0.000 0.303 208 S C 0.979 175.413 174.600 -0.277 0.000 1.086 208 S CA 0.093 58.161 58.200 -0.221 0.000 0.995 208 S CB 1.619 64.516 63.200 -0.505 0.000 1.084 208 S HN 1.179 nan 8.310 nan 0.000 0.507 209 A N 1.919 124.609 122.820 -0.216 0.000 2.218 209 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 209 A C 0.789 178.218 177.584 -0.258 0.000 1.168 209 A CA 0.405 52.307 52.037 -0.225 0.000 0.804 209 A CB -0.568 18.277 19.000 -0.258 0.000 0.834 209 A HN 0.842 nan 8.150 nan 0.000 0.482 210 Y N -1.656 118.503 120.300 -0.235 0.000 2.578 210 Y HA -0.053 4.497 4.550 0.000 0.000 0.297 210 Y C 1.069 176.951 175.900 -0.030 0.000 1.176 210 Y CA 0.663 58.694 58.100 -0.115 0.000 1.315 210 Y CB -0.236 38.185 38.460 -0.065 0.000 1.031 210 Y HN 0.465 nan 8.280 nan 0.000 0.524 211 Y N -1.402 118.977 120.300 0.133 0.000 2.490 211 Y HA 0.192 4.742 4.550 -0.000 0.000 0.281 211 Y C 2.193 178.144 175.900 0.086 0.000 1.174 211 Y CA -0.385 57.754 58.100 0.065 0.000 1.295 211 Y CB -0.951 37.502 38.460 -0.013 0.000 1.062 211 Y HN 0.085 nan 8.280 nan 0.000 0.522 212 G N 1.943 110.854 108.800 0.184 0.000 2.553 212 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 212 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 212 G C -0.431 174.523 174.900 0.090 0.000 1.195 212 G CA 1.020 46.186 45.100 0.110 0.000 0.779 212 G HN 0.284 nan 8.290 nan 0.000 0.577 213 P HA -0.089 nan 4.420 nan 0.000 0.218 213 P C 1.584 178.853 177.300 -0.052 0.000 1.148 213 P CA 0.679 63.781 63.100 0.002 0.000 0.822 213 P CB -0.145 31.565 31.700 0.016 0.000 0.784 214 F N 1.015 120.897 119.950 -0.114 0.000 2.171 214 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 214 F C 2.092 177.778 175.800 -0.190 0.000 1.090 214 F CA 1.436 59.337 58.000 -0.165 0.000 1.293 214 F CB -0.313 38.641 39.000 -0.077 0.000 1.013 214 F HN -0.270 nan 8.300 nan 0.000 0.486 215 R N 0.251 120.807 120.500 0.093 0.000 2.120 215 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 215 R C 1.786 177.984 176.300 -0.169 0.000 1.123 215 R CA 1.495 57.590 56.100 -0.008 0.000 0.975 215 R CB -0.532 29.816 30.300 0.080 0.000 0.866 215 R HN 0.348 nan 8.270 nan 0.000 0.446 216 D N 0.714 121.005 120.400 -0.182 0.000 2.103 216 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 216 D C 1.901 177.984 176.300 -0.362 0.000 0.978 216 D CA 1.451 55.322 54.000 -0.215 0.000 0.829 216 D CB -0.322 40.377 40.800 -0.170 0.000 0.981 216 D HN 0.202 nan 8.370 nan 0.000 0.464 217 A N 1.033 123.506 122.820 -0.579 0.000 1.908 217 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 217 A C 2.414 179.489 177.584 -0.849 0.000 1.181 217 A CA 2.329 53.803 52.037 -0.939 0.000 0.627 217 A CB -0.779 17.115 19.000 -1.843 0.000 0.818 217 A HN 0.256 nan 8.150 nan 0.000 0.445 218 V N -3.852 115.591 119.914 -0.786 0.000 3.406 218 V HA 0.478 4.598 4.120 -0.000 0.000 0.263 218 V C 1.469 177.388 176.094 -0.291 0.000 1.172 218 V CA 1.012 63.023 62.300 -0.482 0.000 1.140 218 V CB -0.764 30.747 31.823 -0.519 0.000 0.784 218 V HN 1.675 nan 8.190 nan 0.000 0.467 219 G N 1.133 109.772 108.800 -0.269 0.000 2.132 219 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 219 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 219 G C 0.779 175.598 174.900 -0.136 0.000 0.989 219 G CA 0.949 45.944 45.100 -0.174 0.000 0.676 219 G HN 1.326 nan 8.290 nan 0.000 0.522 220 S N -1.168 114.454 115.700 -0.130 0.000 2.517 220 S HA 0.564 5.034 4.470 -0.000 0.000 0.214 220 S C 2.469 177.047 174.600 -0.038 0.000 0.991 220 S CA 1.095 59.251 58.200 -0.073 0.000 0.906 220 S CB 0.347 63.526 63.200 -0.035 0.000 0.789 220 S HN 1.631 nan 8.310 nan 0.000 0.513 221 A N 3.053 125.845 122.820 -0.047 0.000 1.873 221 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 221 A C 2.529 180.104 177.584 -0.015 0.000 1.193 221 A CA 2.374 54.397 52.037 -0.023 0.000 0.629 221 A CB -1.454 17.522 19.000 -0.040 0.000 0.826 221 A HN 0.867 nan 8.150 nan 0.000 0.447 222 S N -0.102 115.581 115.700 -0.027 0.000 2.428 222 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 222 S C 1.675 176.271 174.600 -0.006 0.000 1.014 222 S CA 1.105 59.295 58.200 -0.017 0.000 0.957 222 S CB -0.677 62.508 63.200 -0.025 0.000 0.784 222 S HN 0.641 nan 8.310 nan 0.000 0.499 223 N N 1.434 120.128 118.700 -0.011 0.000 2.106 223 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 223 N C 1.703 177.234 175.510 0.034 0.000 1.029 223 N CA 1.331 54.382 53.050 0.001 0.000 0.848 223 N CB -0.422 38.050 38.487 -0.026 0.000 1.007 223 N HN 0.346 nan 8.380 nan 0.000 0.423 224 L N 0.940 122.185 121.223 0.038 0.000 2.141 224 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 224 L C 1.358 178.258 176.870 0.050 0.000 1.094 224 L CA 1.511 56.389 54.840 0.062 0.000 0.763 224 L CB -0.948 41.150 42.059 0.064 0.000 0.908 224 L HN 0.336 nan 8.230 nan 0.000 0.437 225 G N -0.275 108.544 108.800 0.032 0.000 2.611 225 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.301 225 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.301 225 G C 0.776 175.691 174.900 0.026 0.000 1.233 225 G CA 0.471 45.586 45.100 0.025 0.000 0.993 225 G HN 0.291 nan 8.290 nan 0.000 0.553 226 K N 2.104 122.519 120.400 0.025 0.000 2.437 226 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 226 K C 1.407 178.023 176.600 0.027 0.000 1.024 226 K CA 0.591 56.891 56.287 0.022 0.000 1.148 226 K CB 0.255 32.764 32.500 0.016 0.000 0.860 226 K HN 0.732 nan 8.250 nan 0.000 0.515 227 G N 2.256 111.078 108.800 0.037 0.000 2.614 227 G HA2 0.036 3.996 3.960 -0.000 0.000 0.239 227 G HA3 0.036 3.996 3.960 -0.000 0.000 0.239 227 G C -0.032 174.889 174.900 0.035 0.000 1.240 227 G CA -0.323 44.803 45.100 0.043 0.000 0.842 227 G HN 0.423 nan 8.290 nan 0.000 0.584 228 N N -1.925 116.791 118.700 0.027 0.000 2.509 228 N HA 0.510 5.250 4.740 -0.000 0.000 0.280 228 N C -0.504 174.978 175.510 -0.046 0.000 1.306 228 N CA -1.053 51.995 53.050 -0.003 0.000 0.782 228 N CB 2.071 40.556 38.487 -0.003 0.000 1.493 228 N HN 0.341 nan 8.380 nan 0.000 0.498 229 K N -0.214 120.090 120.400 -0.161 0.000 2.758 229 K HA 0.356 4.676 4.320 -0.000 0.000 0.208 229 K C 0.202 176.535 176.600 -0.445 0.000 1.091 229 K CA -0.318 55.669 56.287 -0.499 0.000 1.059 229 K CB 0.874 32.905 32.500 -0.782 0.000 0.801 229 K HN 0.605 nan 8.250 nan 0.000 0.470 230 A N 1.108 123.834 122.820 -0.156 0.000 2.121 230 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 230 A C 2.086 179.667 177.584 -0.004 0.000 1.154 230 A CA 1.721 53.718 52.037 -0.067 0.000 0.679 230 A CB -0.621 18.376 19.000 -0.005 0.000 0.795 230 A HN 0.388 nan 8.150 nan 0.000 0.458 231 T N -3.850 110.742 114.554 0.064 0.000 3.148 231 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 231 T C 1.066 175.924 174.700 0.264 0.000 1.134 231 T CA 1.072 63.298 62.100 0.209 0.000 1.051 231 T CB -0.431 68.661 68.868 0.373 0.000 0.959 231 T HN 0.784 nan 8.240 nan 0.000 0.525 232 Y N -0.974 119.338 120.300 0.019 0.000 2.728 232 Y HA 0.500 5.050 4.550 -0.000 0.000 0.267 232 Y C 0.712 176.602 175.900 -0.016 0.000 1.169 232 Y CA -1.170 56.925 58.100 -0.008 0.000 1.168 232 Y CB 0.012 38.444 38.460 -0.046 0.000 1.370 232 Y HN 0.074 nan 8.280 nan 0.000 0.482 233 Q N 1.918 121.575 119.800 -0.238 0.000 2.354 233 Q HA 0.365 4.705 4.340 -0.000 0.000 0.244 233 Q C -0.517 175.423 176.000 -0.100 0.000 0.969 233 Q CA -0.281 55.435 55.803 -0.146 0.000 0.885 233 Q CB 1.229 29.857 28.738 -0.182 0.000 1.241 233 Q HN 0.296 nan 8.270 nan 0.000 0.461 234 M N 1.268 120.772 119.600 -0.160 0.000 2.241 234 M HA 0.043 4.523 4.480 -0.000 0.000 0.335 234 M C 0.020 176.347 176.300 0.045 0.000 1.122 234 M CA -0.346 54.855 55.300 -0.165 0.000 1.164 234 M CB 0.428 32.685 32.600 -0.571 0.000 1.459 234 M HN 0.515 nan 8.290 nan 0.000 0.461 235 D N 2.931 123.395 120.400 0.107 0.000 2.417 235 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 235 D C -1.846 174.683 176.300 0.382 0.000 1.166 235 D CA -1.743 52.372 54.000 0.192 0.000 0.881 235 D CB 1.147 42.027 40.800 0.133 0.000 1.164 235 D HN 0.211 nan 8.370 nan 0.000 0.467 236 P HA -0.122 nan 4.420 nan 0.000 0.220 236 P C 0.731 178.169 177.300 0.230 0.000 1.144 236 P CA 1.295 64.597 63.100 0.338 0.000 0.800 236 P CB 0.186 32.030 31.700 0.240 0.000 0.772 237 A N -1.690 121.244 122.820 0.191 0.000 2.119 237 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 237 A C 0.888 178.572 177.584 0.166 0.000 1.153 237 A CA 0.805 52.922 52.037 0.134 0.000 0.692 237 A CB -0.726 18.335 19.000 0.102 0.000 0.799 237 A HN 0.185 nan 8.150 nan 0.000 0.458 238 N N -0.634 118.218 118.700 0.254 0.000 2.438 238 N HA 0.362 5.102 4.740 -0.000 0.000 0.282 238 N C 0.455 176.150 175.510 0.308 0.000 1.037 238 N CA 0.258 53.454 53.050 0.243 0.000 0.942 238 N CB 1.692 40.303 38.487 0.207 0.000 1.136 238 N HN 0.145 nan 8.380 nan 0.000 0.481 239 S N 1.250 117.083 115.700 0.222 0.000 2.748 239 S HA 0.037 4.507 4.470 -0.000 0.000 0.241 239 S C 0.795 175.513 174.600 0.195 0.000 1.064 239 S CA 0.177 58.510 58.200 0.222 0.000 0.892 239 S CB 0.015 63.308 63.200 0.155 0.000 0.810 239 S HN 0.396 nan 8.310 nan 0.000 0.555 240 D N 1.860 122.360 120.400 0.167 0.000 2.149 240 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 240 D C 1.776 178.228 176.300 0.253 0.000 0.990 240 D CA 1.073 55.179 54.000 0.178 0.000 0.839 240 D CB -0.358 40.547 40.800 0.175 0.000 0.948 240 D HN 0.640 nan 8.370 nan 0.000 0.460 241 E N 0.258 120.600 120.200 0.236 0.000 2.153 241 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 241 E C 1.900 178.622 176.600 0.204 0.000 0.988 241 E CA 0.886 57.428 56.400 0.236 0.000 0.811 241 E CB 0.040 29.822 29.700 0.136 0.000 0.746 241 E HN 0.193 nan 8.360 nan 0.000 0.466 242 A N 0.861 123.788 122.820 0.178 0.000 1.972 242 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 242 A C 2.016 179.698 177.584 0.163 0.000 1.169 242 A CA 0.810 52.932 52.037 0.142 0.000 0.635 242 A CB -0.309 18.816 19.000 0.208 0.000 0.810 242 A HN 0.252 nan 8.150 nan 0.000 0.446 243 L N -0.780 120.554 121.223 0.184 0.000 2.093 243 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 243 L C 2.218 179.171 176.870 0.138 0.000 1.085 243 L CA 2.045 57.022 54.840 0.229 0.000 0.755 243 L CB -2.048 40.068 42.059 0.095 0.000 0.904 243 L HN 0.526 nan 8.230 nan 0.000 0.435 244 H N -0.485 118.681 119.070 0.160 0.000 2.423 244 H HA -0.071 4.485 4.556 0.000 0.000 0.297 244 H C 2.221 177.574 175.328 0.041 0.000 1.075 244 H CA 1.011 57.123 56.048 0.106 0.000 1.342 244 H CB 0.285 30.093 29.762 0.077 0.000 1.395 244 H HN 0.242 nan 8.280 nan 0.000 0.530 245 E N 0.322 120.600 120.200 0.129 0.000 2.047 245 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 245 E C 2.472 179.047 176.600 -0.041 0.000 0.987 245 E CA 0.853 57.276 56.400 0.038 0.000 0.799 245 E CB -0.280 29.427 29.700 0.012 0.000 0.752 245 E HN 0.269 nan 8.360 nan 0.000 0.449 246 V N 1.581 121.437 119.914 -0.095 0.000 2.358 246 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 246 V C 2.448 178.237 176.094 -0.509 0.000 1.047 246 V CA 1.649 63.772 62.300 -0.295 0.000 1.035 246 V CB -0.807 30.801 31.823 -0.359 0.000 0.658 246 V HN 0.235 nan 8.190 nan 0.000 0.452 247 A N 0.141 122.671 122.820 -0.482 0.000 1.908 247 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 247 A C 2.442 179.937 177.584 -0.148 0.000 1.181 247 A CA 2.249 54.080 52.037 -0.343 0.000 0.627 247 A CB -0.823 18.196 19.000 0.032 0.000 0.818 247 A HN 0.574 nan 8.150 nan 0.000 0.445 248 A N -0.079 122.702 122.820 -0.066 0.000 1.902 248 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 248 A C 1.778 179.331 177.584 -0.052 0.000 1.181 248 A CA 1.943 53.965 52.037 -0.026 0.000 0.623 248 A CB -0.611 18.393 19.000 0.006 0.000 0.818 248 A HN 0.461 nan 8.150 nan 0.000 0.443 249 D N -0.335 120.016 120.400 -0.082 0.000 2.144 249 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 249 D C 1.774 178.025 176.300 -0.082 0.000 0.978 249 D CA 0.679 54.637 54.000 -0.070 0.000 0.833 249 D CB -0.219 40.540 40.800 -0.068 0.000 0.961 249 D HN 0.225 nan 8.370 nan 0.000 0.470 250 L N 0.950 122.091 121.223 -0.136 0.000 2.056 250 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 250 L C 2.408 179.245 176.870 -0.055 0.000 1.078 250 L CA 1.162 55.938 54.840 -0.107 0.000 0.749 250 L CB -1.433 40.527 42.059 -0.165 0.000 0.901 250 L HN -0.054 nan 8.230 nan 0.000 0.433 251 A N -0.957 121.836 122.820 -0.046 0.000 1.972 251 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 251 A C 2.102 179.679 177.584 -0.011 0.000 1.169 251 A CA 1.348 53.377 52.037 -0.014 0.000 0.635 251 A CB -0.430 18.570 19.000 -0.001 0.000 0.810 251 A HN 0.514 nan 8.150 nan 0.000 0.446 252 E N -1.766 118.423 120.200 -0.018 0.000 2.482 252 E HA 0.222 4.572 4.350 -0.000 0.000 0.196 252 E C 1.046 177.639 176.600 -0.013 0.000 1.047 252 E CA 0.329 56.722 56.400 -0.013 0.000 0.869 252 E CB -0.043 29.649 29.700 -0.013 0.000 0.836 252 E HN 0.746 nan 8.360 nan 0.000 0.520 253 G N 0.704 109.494 108.800 -0.016 0.000 2.159 253 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.170 253 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.170 253 G C 0.286 175.176 174.900 -0.017 0.000 1.007 253 G CA -0.220 44.873 45.100 -0.012 0.000 0.672 253 G HN 0.401 nan 8.290 nan 0.000 0.507 254 A N 0.299 123.104 122.820 -0.026 0.000 2.498 254 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 254 A C 1.151 178.719 177.584 -0.026 0.000 1.068 254 A CA 0.902 52.921 52.037 -0.030 0.000 0.766 254 A CB 0.294 19.271 19.000 -0.038 0.000 1.003 254 A HN 0.238 nan 8.150 nan 0.000 0.497 255 D N 0.801 121.182 120.400 -0.032 0.000 2.305 255 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 255 D C -0.177 176.116 176.300 -0.011 0.000 0.974 255 D CA 1.253 55.240 54.000 -0.022 0.000 0.871 255 D CB 0.146 40.927 40.800 -0.033 0.000 0.947 255 D HN 0.576 nan 8.370 nan 0.000 0.516 256 M N 0.066 119.638 119.600 -0.047 0.000 2.484 256 M HA 0.253 4.733 4.480 -0.000 0.000 0.289 256 M C -0.870 175.417 176.300 -0.022 0.000 1.206 256 M CA -0.923 54.366 55.300 -0.018 0.000 0.892 256 M CB 3.469 35.881 32.600 -0.313 0.000 1.712 256 M HN -0.275 nan 8.290 nan 0.000 0.462 257 V N -0.318 119.639 119.914 0.072 0.000 2.769 257 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 257 V C -0.917 175.227 176.094 0.083 0.000 1.061 257 V CA -0.646 61.671 62.300 0.029 0.000 0.931 257 V CB 2.096 33.911 31.823 -0.014 0.000 1.010 257 V HN 1.017 nan 8.190 nan 0.000 0.433 258 M N 3.426 123.038 119.600 0.020 0.000 2.518 258 M HA 0.746 5.226 4.480 -0.000 0.000 0.300 258 M C -1.779 174.546 176.300 0.041 0.000 1.175 258 M CA -0.676 54.632 55.300 0.013 0.000 0.890 258 M CB 2.421 34.910 32.600 -0.185 0.000 1.710 258 M HN 0.670 nan 8.290 nan 0.000 0.453 259 V N 3.658 123.617 119.914 0.075 0.000 2.483 259 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 259 V C -0.646 175.532 176.094 0.140 0.000 1.035 259 V CA -0.552 61.827 62.300 0.131 0.000 0.896 259 V CB 1.821 33.750 31.823 0.177 0.000 0.986 259 V HN 0.818 nan 8.190 nan 0.000 0.447 260 K N 5.574 126.076 120.400 0.169 0.000 2.543 260 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 260 K C -2.980 173.706 176.600 0.143 0.000 0.934 260 K CA -1.500 54.901 56.287 0.191 0.000 0.810 260 K CB 2.948 35.588 32.500 0.233 0.000 1.315 260 K HN 0.319 nan 8.250 nan 0.000 0.433 261 P HA 0.079 nan 4.420 nan 0.000 0.285 261 P C -0.130 177.348 177.300 0.296 0.000 1.282 261 P CA -0.048 63.185 63.100 0.221 0.000 0.778 261 P CB 0.559 32.372 31.700 0.189 0.000 1.222 262 G N -1.352 107.630 108.800 0.302 0.000 2.687 262 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.222 262 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.222 262 G C 1.375 176.565 174.900 0.484 0.000 1.445 262 G CA 0.227 45.562 45.100 0.391 0.000 0.836 262 G HN 0.374 nan 8.290 nan 0.000 0.598 263 M N 1.260 121.110 119.600 0.416 0.000 2.149 263 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 263 M C -0.638 175.640 176.300 -0.037 0.000 1.064 263 M CA 1.519 56.889 55.300 0.118 0.000 1.102 263 M CB -0.402 32.214 32.600 0.027 0.000 1.369 263 M HN 0.129 nan 8.290 nan 0.000 0.408 264 P HA -0.070 nan 4.420 nan 0.000 0.237 264 P C -0.372 176.477 177.300 -0.751 0.000 1.178 264 P CA 1.205 64.045 63.100 -0.433 0.000 0.766 264 P CB -0.116 31.265 31.700 -0.532 0.000 0.876 265 Y N -1.857 118.412 120.300 -0.052 0.000 2.715 265 Y HA 0.283 4.833 4.550 -0.000 0.000 0.255 265 Y C 1.620 177.544 175.900 0.040 0.000 1.139 265 Y CA -0.309 57.759 58.100 -0.052 0.000 1.151 265 Y CB -0.425 37.988 38.460 -0.078 0.000 1.201 265 Y HN -0.218 nan 8.280 nan 0.000 0.556 266 L N 0.471 121.749 121.223 0.092 0.000 2.131 266 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 266 L C 2.102 179.024 176.870 0.087 0.000 1.092 266 L CA 1.683 56.588 54.840 0.109 0.000 0.759 266 L CB -0.243 41.836 42.059 0.032 0.000 0.903 266 L HN 0.427 nan 8.230 nan 0.000 0.435 267 D N 0.486 120.916 120.400 0.051 0.000 2.144 267 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 267 D C 2.017 178.378 176.300 0.101 0.000 0.984 267 D CA 1.221 55.252 54.000 0.053 0.000 0.834 267 D CB -0.231 40.584 40.800 0.025 0.000 0.955 267 D HN 0.258 nan 8.370 nan 0.000 0.465 268 I N 1.081 121.744 120.570 0.155 0.000 2.252 268 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 268 I C 2.767 178.993 176.117 0.182 0.000 1.102 268 I CA 0.390 61.814 61.300 0.206 0.000 1.385 268 I CB -1.060 37.129 38.000 0.313 0.000 1.064 268 I HN -0.034 nan 8.210 nan 0.000 0.414 269 V N 1.313 121.332 119.914 0.176 0.000 2.287 269 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 269 V C 2.802 178.963 176.094 0.110 0.000 1.053 269 V CA 2.080 64.468 62.300 0.146 0.000 1.027 269 V CB -0.836 31.082 31.823 0.159 0.000 0.646 269 V HN 0.326 nan 8.190 nan 0.000 0.447 270 R N 0.522 121.077 120.500 0.092 0.000 2.073 270 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 270 R C 2.409 178.743 176.300 0.057 0.000 1.134 270 R CA 1.724 57.860 56.100 0.061 0.000 0.952 270 R CB -0.444 29.882 30.300 0.044 0.000 0.850 270 R HN 0.461 nan 8.270 nan 0.000 0.433 271 R N -0.575 119.967 120.500 0.070 0.000 2.096 271 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 271 R C 2.252 178.593 176.300 0.069 0.000 1.127 271 R CA 1.525 57.658 56.100 0.054 0.000 0.968 271 R CB -0.480 29.861 30.300 0.069 0.000 0.861 271 R HN 0.097 nan 8.270 nan 0.000 0.440 272 V N 1.628 121.626 119.914 0.141 0.000 2.358 272 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 272 V C 2.323 178.544 176.094 0.210 0.000 1.047 272 V CA 1.844 64.291 62.300 0.245 0.000 1.035 272 V CB -0.392 31.572 31.823 0.235 0.000 0.658 272 V HN 0.194 nan 8.190 nan 0.000 0.452 273 K N 0.709 121.182 120.400 0.121 0.000 2.057 273 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 273 K C 1.691 178.318 176.600 0.045 0.000 1.049 273 K CA 1.866 58.203 56.287 0.083 0.000 0.931 273 K CB -0.645 31.882 32.500 0.046 0.000 0.714 273 K HN 0.430 nan 8.250 nan 0.000 0.440 274 D N 0.521 120.928 120.400 0.011 0.000 2.117 274 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 274 D C 1.775 178.016 176.300 -0.099 0.000 0.987 274 D CA 0.907 54.888 54.000 -0.032 0.000 0.829 274 D CB -0.007 40.774 40.800 -0.031 0.000 0.961 274 D HN 0.285 nan 8.370 nan 0.000 0.460 275 E N -0.565 119.521 120.200 -0.189 0.000 2.072 275 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 275 E C 1.689 177.939 176.600 -0.584 0.000 0.982 275 E CA 0.674 56.788 56.400 -0.477 0.000 0.803 275 E CB -0.058 29.188 29.700 -0.757 0.000 0.755 275 E HN 0.343 nan 8.360 nan 0.000 0.453 276 F N 0.398 120.350 119.950 0.004 0.000 2.717 276 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 276 F C 0.785 176.590 175.800 0.009 0.000 1.113 276 F CA 0.027 58.030 58.000 0.006 0.000 1.319 276 F CB 0.054 39.061 39.000 0.011 0.000 1.097 276 F HN -0.062 nan 8.300 nan 0.000 0.595 277 R N 0.247 120.827 120.500 0.133 0.000 3.322 277 R HA -0.174 4.166 4.340 -0.000 0.000 0.253 277 R C -0.884 175.476 176.300 0.100 0.000 0.987 277 R CA 0.524 56.675 56.100 0.085 0.000 0.666 277 R CB -2.413 27.917 30.300 0.049 0.000 1.072 277 R HN 0.231 nan 8.270 nan 0.000 0.447 278 A N 0.441 123.336 122.820 0.126 0.000 2.387 278 A HA 0.814 5.134 4.320 -0.000 0.000 0.303 278 A C -2.590 175.046 177.584 0.087 0.000 1.145 278 A CA -2.124 49.973 52.037 0.101 0.000 0.801 278 A CB 1.274 20.337 19.000 0.106 0.000 1.342 278 A HN 0.221 nan 8.150 nan 0.000 0.440 279 P HA 0.225 nan 4.420 nan 0.000 0.265 279 P C -0.693 176.720 177.300 0.188 0.000 1.222 279 P CA 0.759 63.942 63.100 0.138 0.000 0.767 279 P CB 0.455 32.303 31.700 0.247 0.000 0.801 280 T N 4.484 119.028 114.554 -0.016 0.000 2.792 280 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 280 T C -0.471 174.068 174.700 -0.267 0.000 0.990 280 T CA -0.114 61.989 62.100 0.005 0.000 0.960 280 T CB 0.344 69.209 68.868 -0.005 0.000 0.939 280 T HN 0.024 nan 8.240 nan 0.000 0.439 281 F N 1.482 121.389 119.950 -0.072 0.000 2.579 281 F HA 0.809 5.336 4.527 -0.000 0.000 0.324 281 F C 0.008 175.725 175.800 -0.139 0.000 1.058 281 F CA -0.998 56.925 58.000 -0.128 0.000 0.944 281 F CB 1.813 40.707 39.000 -0.177 0.000 1.245 281 F HN 0.288 nan 8.300 nan 0.000 0.477 282 V N 1.874 121.743 119.914 -0.074 0.000 2.971 282 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 282 V C -2.170 173.792 176.094 -0.219 0.000 1.130 282 V CA -0.665 61.549 62.300 -0.142 0.000 0.964 282 V CB 2.124 33.811 31.823 -0.226 0.000 1.029 282 V HN 0.583 nan 8.190 nan 0.000 0.427 283 Y N 4.485 124.662 120.300 -0.205 0.000 2.342 283 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 283 Y C 0.238 176.069 175.900 -0.116 0.000 0.965 283 Y CA -0.433 57.567 58.100 -0.166 0.000 1.159 283 Y CB 1.657 40.083 38.460 -0.057 0.000 1.157 283 Y HN 0.737 nan 8.280 nan 0.000 0.486 284 Q N 6.766 126.648 119.800 0.136 0.000 2.423 284 Q HA 0.412 4.752 4.340 -0.000 0.000 0.235 284 Q C -0.432 175.870 176.000 0.504 0.000 1.100 284 Q CA -0.551 55.426 55.803 0.291 0.000 0.908 284 Q CB 0.244 29.162 28.738 0.299 0.000 1.312 284 Q HN 0.681 nan 8.270 nan 0.000 0.497 285 V N 1.315 121.499 119.914 0.451 0.000 3.441 285 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 285 V C 1.427 177.832 176.094 0.519 0.000 1.091 285 V CA 0.531 63.086 62.300 0.426 0.000 1.099 285 V CB 1.054 33.032 31.823 0.259 0.000 1.138 285 V HN 0.902 nan 8.190 nan 0.000 0.471 286 S N 1.491 117.462 115.700 0.452 0.000 2.372 286 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 286 S C 1.912 176.673 174.600 0.268 0.000 1.044 286 S CA 1.625 59.945 58.200 0.200 0.000 1.050 286 S CB -1.597 61.673 63.200 0.118 0.000 0.901 286 S HN 1.612 nan 8.310 nan 0.000 0.447 287 G N 1.271 110.258 108.800 0.312 0.000 2.422 287 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 287 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 287 G C 1.368 176.500 174.900 0.387 0.000 1.140 287 G CA 0.707 46.006 45.100 0.332 0.000 0.775 287 G HN 0.674 nan 8.290 nan 0.000 0.545 288 E N -0.684 119.751 120.200 0.391 0.000 2.072 288 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 288 E C 2.034 178.943 176.600 0.515 0.000 0.985 288 E CA 0.889 57.538 56.400 0.415 0.000 0.801 288 E CB -0.266 29.649 29.700 0.359 0.000 0.750 288 E HN 0.561 nan 8.360 nan 0.000 0.452 289 Y N 1.470 121.945 120.300 0.292 0.000 2.097 289 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 289 Y C 2.277 178.257 175.900 0.132 0.000 1.152 289 Y CA 1.703 59.863 58.100 0.101 0.000 1.136 289 Y CB -0.423 37.988 38.460 -0.082 0.000 0.975 289 Y HN -0.004 nan 8.280 nan 0.000 0.498 290 A N 1.401 124.344 122.820 0.205 0.000 1.877 290 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 290 A C 2.394 180.013 177.584 0.059 0.000 1.186 290 A CA 2.322 54.410 52.037 0.086 0.000 0.620 290 A CB -1.113 17.968 19.000 0.135 0.000 0.822 290 A HN 0.743 nan 8.150 nan 0.000 0.443 291 M N -1.814 117.871 119.600 0.142 0.000 2.159 291 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 291 M C 1.949 178.275 176.300 0.044 0.000 1.063 291 M CA 2.357 57.711 55.300 0.090 0.000 1.110 291 M CB -0.943 31.722 32.600 0.107 0.000 1.374 291 M HN 0.407 nan 8.290 nan 0.000 0.411 292 H N 0.207 119.337 119.070 0.099 0.000 2.326 292 H HA -0.032 4.524 4.556 0.000 0.000 0.301 292 H C 2.072 177.428 175.328 0.046 0.000 1.081 292 H CA 2.334 58.450 56.048 0.112 0.000 1.334 292 H CB -0.189 29.719 29.762 0.243 0.000 1.385 292 H HN 0.287 nan 8.280 nan 0.000 0.504 293 M N 0.117 119.762 119.600 0.076 0.000 2.108 293 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 293 M C 2.440 178.702 176.300 -0.063 0.000 1.066 293 M CA 1.659 56.924 55.300 -0.059 0.000 1.107 293 M CB -0.876 31.510 32.600 -0.358 0.000 1.356 293 M HN 0.366 nan 8.290 nan 0.000 0.406 294 G N -1.189 107.566 108.800 -0.074 0.000 2.418 294 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 294 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 294 G C 1.541 176.303 174.900 -0.230 0.000 1.158 294 G CA 1.093 46.113 45.100 -0.133 0.000 0.771 294 G HN 0.634 nan 8.290 nan 0.000 0.545 295 A N 0.493 123.239 122.820 -0.123 0.000 1.930 295 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 295 A C 2.384 179.906 177.584 -0.104 0.000 1.175 295 A CA 1.068 53.046 52.037 -0.097 0.000 0.627 295 A CB -0.276 18.801 19.000 0.129 0.000 0.815 295 A HN 0.370 nan 8.150 nan 0.000 0.443 296 I N -0.476 120.070 120.570 -0.041 0.000 2.252 296 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 296 I C 2.707 178.776 176.117 -0.080 0.000 1.102 296 I CA 1.387 62.673 61.300 -0.023 0.000 1.385 296 I CB -0.371 37.641 38.000 0.019 0.000 1.064 296 I HN 0.410 nan 8.210 nan 0.000 0.414 297 Q N 0.369 120.100 119.800 -0.115 0.000 2.226 297 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 297 Q C 1.630 177.502 176.000 -0.212 0.000 0.975 297 Q CA 1.092 56.818 55.803 -0.129 0.000 0.866 297 Q CB -0.166 28.505 28.738 -0.111 0.000 0.915 297 Q HN 0.486 nan 8.270 nan 0.000 0.440 298 N N -0.575 117.887 118.700 -0.396 0.000 2.494 298 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 298 N C 0.865 176.136 175.510 -0.399 0.000 1.076 298 N CA 1.069 53.749 53.050 -0.615 0.000 0.908 298 N CB 0.577 38.145 38.487 -1.532 0.000 0.967 298 N HN 0.399 nan 8.380 nan 0.000 0.449 299 G N -0.713 107.970 108.800 -0.194 0.000 2.132 299 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 299 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 299 G C 0.524 175.532 174.900 0.180 0.000 0.989 299 G CA 0.206 45.309 45.100 0.004 0.000 0.676 299 G HN 0.253 nan 8.290 nan 0.000 0.522 300 W N -1.005 120.293 121.300 -0.003 0.000 2.576 300 W HA 0.611 5.271 4.660 -0.000 0.000 0.270 300 W C 0.772 177.284 176.519 -0.012 0.000 1.255 300 W CA -0.043 57.297 57.345 -0.010 0.000 1.314 300 W CB -0.164 29.287 29.460 -0.014 0.000 1.101 300 W HN 0.231 nan 8.180 nan 0.000 0.595 301 L N -0.512 120.831 121.223 0.200 0.000 2.381 301 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 301 L C 0.256 177.167 176.870 0.067 0.000 0.997 301 L CA -1.663 53.244 54.840 0.113 0.000 0.818 301 L CB 1.088 43.208 42.059 0.102 0.000 1.310 301 L HN -0.174 nan 8.230 nan 0.000 0.416 302 A N 2.012 124.859 122.820 0.045 0.000 2.366 302 A HA 0.295 4.615 4.320 -0.000 0.000 0.249 302 A C 1.040 178.628 177.584 0.007 0.000 1.084 302 A CA -0.078 51.973 52.037 0.024 0.000 0.794 302 A CB 0.115 19.124 19.000 0.015 0.000 1.034 302 A HN 0.876 nan 8.150 nan 0.000 0.491 303 E N 0.356 120.553 120.200 -0.005 0.000 2.265 303 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 303 E C 2.018 178.581 176.600 -0.061 0.000 0.996 303 E CA 1.286 57.668 56.400 -0.031 0.000 0.832 303 E CB -0.075 29.615 29.700 -0.017 0.000 0.756 303 E HN 0.864 nan 8.360 nan 0.000 0.491 304 S N 0.098 115.774 115.700 -0.041 0.000 2.469 304 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 304 S C 2.011 176.571 174.600 -0.066 0.000 0.998 304 S CA 0.733 58.904 58.200 -0.049 0.000 0.957 304 S CB -0.107 63.077 63.200 -0.028 0.000 0.764 304 S HN 0.145 nan 8.310 nan 0.000 0.514 305 V N 1.600 121.481 119.914 -0.055 0.000 2.594 305 V HA -0.075 4.045 4.120 -0.000 0.000 0.253 305 V C 2.043 178.046 176.094 -0.152 0.000 1.069 305 V CA 1.521 63.795 62.300 -0.043 0.000 1.082 305 V CB -0.581 31.276 31.823 0.056 0.000 0.680 305 V HN 0.617 nan 8.190 nan 0.000 0.469 306 I N -0.563 119.841 120.570 -0.277 0.000 2.127 306 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 306 I C 2.316 178.253 176.117 -0.299 0.000 1.075 306 I CA 1.886 62.876 61.300 -0.517 0.000 1.334 306 I CB -0.358 37.231 38.000 -0.684 0.000 1.040 306 I HN 0.254 nan 8.210 nan 0.000 0.405 307 L N 0.210 121.323 121.223 -0.183 0.000 2.141 307 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 307 L C 2.591 179.402 176.870 -0.099 0.000 1.094 307 L CA 1.268 56.043 54.840 -0.108 0.000 0.763 307 L CB -0.562 41.455 42.059 -0.070 0.000 0.908 307 L HN 0.358 nan 8.230 nan 0.000 0.437 308 E N 0.362 120.500 120.200 -0.104 0.000 2.077 308 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 308 E C 2.283 178.802 176.600 -0.136 0.000 0.989 308 E CA 1.647 57.991 56.400 -0.094 0.000 0.800 308 E CB 0.085 29.744 29.700 -0.068 0.000 0.746 308 E HN 0.483 nan 8.360 nan 0.000 0.452 309 S N 0.401 115.999 115.700 -0.170 0.000 2.382 309 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 309 S C 2.044 176.455 174.600 -0.315 0.000 1.027 309 S CA 1.066 59.115 58.200 -0.253 0.000 0.991 309 S CB -0.486 62.528 63.200 -0.310 0.000 0.823 309 S HN 0.334 nan 8.310 nan 0.000 0.469 310 L N 0.859 122.016 121.223 -0.110 0.000 2.240 310 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 310 L C 2.836 179.726 176.870 0.034 0.000 1.106 310 L CA 1.202 56.096 54.840 0.091 0.000 0.793 310 L CB -1.023 41.104 42.059 0.113 0.000 0.927 310 L HN 0.342 nan 8.230 nan 0.000 0.446 311 T N 0.179 114.700 114.554 -0.054 0.000 2.821 311 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 311 T C 2.074 176.724 174.700 -0.083 0.000 1.046 311 T CA 1.227 63.298 62.100 -0.048 0.000 1.139 311 T CB -0.125 68.709 68.868 -0.056 0.000 0.871 311 T HN 0.427 nan 8.240 nan 0.000 0.454 312 A N 1.053 123.756 122.820 -0.195 0.000 1.940 312 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 312 A C 1.885 179.355 177.584 -0.191 0.000 1.176 312 A CA 1.356 53.250 52.037 -0.240 0.000 0.631 312 A CB -0.934 17.839 19.000 -0.378 0.000 0.814 312 A HN 0.454 nan 8.150 nan 0.000 0.446 313 F N 0.433 120.374 119.950 -0.016 0.000 2.171 313 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 313 F C 2.317 178.095 175.800 -0.037 0.000 1.090 313 F CA 1.409 59.398 58.000 -0.019 0.000 1.293 313 F CB -0.272 38.716 39.000 -0.020 0.000 1.013 313 F HN 0.070 nan 8.300 nan 0.000 0.486 314 K N 0.204 120.681 120.400 0.128 0.000 2.057 314 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 314 K C 2.211 178.823 176.600 0.019 0.000 1.050 314 K CA 0.963 57.277 56.287 0.044 0.000 0.935 314 K CB -0.693 31.818 32.500 0.018 0.000 0.715 314 K HN 0.222 nan 8.250 nan 0.000 0.439 315 R N 0.822 121.324 120.500 0.004 0.000 2.105 315 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 315 R C 1.952 178.254 176.300 0.003 0.000 1.135 315 R CA 1.464 57.559 56.100 -0.008 0.000 0.967 315 R CB -0.157 30.126 30.300 -0.028 0.000 0.861 315 R HN 0.160 nan 8.270 nan 0.000 0.442 316 A N -0.742 122.091 122.820 0.021 0.000 2.168 316 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 316 A C 1.390 179.002 177.584 0.047 0.000 1.152 316 A CA 1.189 53.250 52.037 0.040 0.000 0.716 316 A CB -0.045 18.998 19.000 0.072 0.000 0.794 316 A HN 0.615 nan 8.150 nan 0.000 0.465 317 G N -2.868 105.953 108.800 0.035 0.000 2.183 317 G HA2 0.236 4.196 3.960 -0.000 0.000 0.168 317 G HA3 0.236 4.196 3.960 -0.000 0.000 0.168 317 G C 0.248 175.141 174.900 -0.011 0.000 1.008 317 G CA 0.024 45.132 45.100 0.014 0.000 0.677 317 G HN 1.387 nan 8.290 nan 0.000 0.498 318 A N 0.242 123.057 122.820 -0.009 0.000 2.354 318 A HA 0.626 4.946 4.320 -0.000 0.000 0.269 318 A C 1.037 178.504 177.584 -0.195 0.000 1.109 318 A CA 0.509 52.483 52.037 -0.106 0.000 0.800 318 A CB 0.477 19.427 19.000 -0.083 0.000 1.045 318 A HN 0.124 nan 8.150 nan 0.000 0.489 319 D N 1.424 121.594 120.400 -0.383 0.000 2.183 319 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 319 D C 0.901 176.889 176.300 -0.520 0.000 0.962 319 D CA 1.625 55.369 54.000 -0.427 0.000 0.849 319 D CB 0.331 40.832 40.800 -0.498 0.000 0.978 319 D HN 0.667 nan 8.370 nan 0.000 0.488 320 G N 0.065 108.357 108.800 -0.848 0.000 2.659 320 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 320 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 320 G C -1.308 173.427 174.900 -0.275 0.000 1.369 320 G CA -0.554 44.248 45.100 -0.497 0.000 0.937 320 G HN -0.018 nan 8.290 nan 0.000 0.485 321 I N 0.781 121.256 120.570 -0.158 0.000 2.478 321 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 321 I C -0.930 175.021 176.117 -0.277 0.000 1.042 321 I CA -0.664 60.480 61.300 -0.260 0.000 1.067 321 I CB 2.262 40.119 38.000 -0.238 0.000 1.233 321 I HN 0.125 nan 8.210 nan 0.000 0.431 322 L N 5.595 126.562 121.223 -0.428 0.000 2.278 322 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 322 L C 0.347 176.852 176.870 -0.608 0.000 1.072 322 L CA 0.386 54.828 54.840 -0.664 0.000 0.819 322 L CB 0.966 42.307 42.059 -1.198 0.000 1.176 322 L HN 0.596 nan 8.230 nan 0.000 0.435 323 T N 1.373 115.648 114.554 -0.465 0.000 2.971 323 T HA 0.360 4.710 4.350 -0.000 0.000 0.304 323 T C 0.599 175.093 174.700 -0.343 0.000 1.038 323 T CA -0.387 61.552 62.100 -0.269 0.000 1.007 323 T CB 0.522 69.398 68.868 0.012 0.000 1.055 323 T HN 0.381 nan 8.240 nan 0.000 0.451 324 Y N 2.900 123.129 120.300 -0.118 0.000 2.574 324 Y HA 0.168 4.718 4.550 0.000 0.000 0.294 324 Y C 1.288 177.054 175.900 -0.222 0.000 1.142 324 Y CA 0.368 58.265 58.100 -0.339 0.000 1.314 324 Y CB -0.307 37.666 38.460 -0.813 0.000 0.991 324 Y HN 0.631 nan 8.280 nan 0.000 0.555 325 F N -0.800 119.289 119.950 0.232 0.000 2.773 325 F HA 0.209 4.736 4.527 -0.000 0.000 0.304 325 F C 2.070 177.911 175.800 0.069 0.000 1.129 325 F CA -0.170 57.964 58.000 0.223 0.000 1.378 325 F CB -0.713 38.413 39.000 0.209 0.000 1.095 325 F HN 0.033 nan 8.300 nan 0.000 0.565 326 A N 0.236 123.116 122.820 0.100 0.000 1.908 326 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 326 A C 2.426 180.021 177.584 0.019 0.000 1.181 326 A CA 1.902 53.940 52.037 0.002 0.000 0.627 326 A CB -0.539 18.369 19.000 -0.154 0.000 0.818 326 A HN 0.355 nan 8.150 nan 0.000 0.445 327 K N -0.574 119.837 120.400 0.018 0.000 2.025 327 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 327 K C 2.263 178.945 176.600 0.138 0.000 1.049 327 K CA 1.595 57.941 56.287 0.098 0.000 0.933 327 K CB -0.237 32.380 32.500 0.194 0.000 0.714 327 K HN 0.637 nan 8.250 nan 0.000 0.438 328 Q N -0.129 119.778 119.800 0.179 0.000 2.061 328 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 328 Q C 2.152 178.217 176.000 0.108 0.000 0.984 328 Q CA 1.642 57.545 55.803 0.166 0.000 0.846 328 Q CB -0.194 28.688 28.738 0.239 0.000 0.902 328 Q HN 0.429 nan 8.270 nan 0.000 0.421 329 A N 1.090 123.976 122.820 0.110 0.000 1.902 329 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 329 A C 2.302 179.913 177.584 0.045 0.000 1.181 329 A CA 1.619 53.690 52.037 0.056 0.000 0.623 329 A CB -0.789 18.247 19.000 0.061 0.000 0.818 329 A HN 0.407 nan 8.150 nan 0.000 0.443 330 A N -0.261 122.590 122.820 0.052 0.000 1.933 330 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 330 A C 1.903 179.517 177.584 0.049 0.000 1.175 330 A CA 1.641 53.704 52.037 0.044 0.000 0.628 330 A CB -0.484 18.544 19.000 0.047 0.000 0.814 330 A HN 0.648 nan 8.150 nan 0.000 0.444 331 E N -0.333 119.905 120.200 0.063 0.000 2.051 331 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 331 E C 2.288 178.913 176.600 0.041 0.000 0.991 331 E CA 1.437 57.871 56.400 0.058 0.000 0.799 331 E CB -0.202 29.541 29.700 0.071 0.000 0.748 331 E HN 0.744 nan 8.360 nan 0.000 0.449 332 Q N 0.320 120.142 119.800 0.036 0.000 2.119 332 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 332 Q C 2.286 178.295 176.000 0.015 0.000 0.972 332 Q CA 0.853 56.669 55.803 0.021 0.000 0.847 332 Q CB -0.031 28.712 28.738 0.009 0.000 0.903 332 Q HN 0.299 nan 8.270 nan 0.000 0.433 333 L N 0.301 121.534 121.223 0.017 0.000 2.201 333 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 333 L C 1.650 178.529 176.870 0.015 0.000 1.105 333 L CA 0.470 55.318 54.840 0.013 0.000 0.775 333 L CB -0.136 41.930 42.059 0.012 0.000 0.913 333 L HN 0.068 nan 8.230 nan 0.000 0.440 334 R N 1.455 121.967 120.500 0.021 0.000 3.247 334 R HA 0.151 4.491 4.340 -0.000 0.000 0.212 334 R C -0.410 175.902 176.300 0.019 0.000 1.604 334 R CA 0.211 56.324 56.100 0.021 0.000 1.279 334 R CB -0.100 30.216 30.300 0.027 0.000 1.277 334 R HN 0.248 nan 8.270 nan 0.000 0.669 335 R N 0.000 120.510 120.500 0.016 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.109 56.100 0.014 0.000 0.921 335 R CB 0.000 30.308 30.300 0.013 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535