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 3e1y_1_D DATA FIRST_RESID 7 DATA SEQUENCE AADRNVEIWK IKKLIKSLEA XXXXXXSMIS LIIPPXXXXS RVAKMLADEF DATA SEQUENCE GTXXXXXXRV NRLSVLGAIT SVQQRLKLXX XXXXXXLVVY CXXXXXXXXX DATA SEQUENCE XXXXXIDFEP FKPINTSLYL CXXXFHTEAL TALLSDDSKF GFIVIDGSGA DATA SEQUENCE LFGTLQGNTR EVLHKFTXXX XXXXXXXXXX XXXXXXXXME KRHNYVRKVA DATA SEQUENCE ETAVQLFISG DKVNVAGLVL AGSADFKTEL SQSDMFDQRL QSKVLKLVDI DATA SEQUENCE SYGGENGFNQ AIELSTEVLS NVKFIQEKKL IGRYFDEISQ DTGKYCFGVE DATA SEQUENCE DTLKALEMGA VEILIVYENL DIMRYXXXXX XXXXXXXLYL TPEQXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSMPLLE WFANNYKKFG ATLEIVTDKS QEGSQFVKGF DATA SEQUENCE GGIGGILRYR VD 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.567 177.584 -0.028 0.000 1.274 7 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 7 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 8 A N -0.238 122.570 122.820 -0.021 0.000 2.543 8 A HA 0.478 4.798 4.320 -0.000 0.000 0.279 8 A C 0.399 177.975 177.584 -0.012 0.000 0.917 8 A CA 1.087 53.106 52.037 -0.030 0.000 1.036 8 A CB -0.145 18.831 19.000 -0.040 0.000 1.227 8 A HN 0.315 nan 8.150 nan 0.000 0.503 9 D N 0.600 121.009 120.400 0.015 0.000 2.280 9 D HA -0.216 4.424 4.640 -0.000 0.000 0.206 9 D C 1.844 178.168 176.300 0.040 0.000 0.988 9 D CA 1.579 55.624 54.000 0.075 0.000 0.886 9 D CB 0.030 40.876 40.800 0.075 0.000 0.914 9 D HN 0.612 nan 8.370 nan 0.000 0.473 10 R N -0.028 120.455 120.500 -0.029 0.000 2.062 10 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 10 R C 1.989 178.259 176.300 -0.049 0.000 1.128 10 R CA 1.190 57.236 56.100 -0.090 0.000 0.960 10 R CB -0.103 30.102 30.300 -0.159 0.000 0.855 10 R HN 0.184 nan 8.270 nan 0.000 0.432 11 N N 0.134 118.817 118.700 -0.028 0.000 2.247 11 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 11 N C 1.653 177.176 175.510 0.021 0.000 1.009 11 N CA 1.610 54.661 53.050 0.003 0.000 0.872 11 N CB 0.016 38.493 38.487 -0.016 0.000 0.980 11 N HN 0.122 nan 8.380 nan 0.000 0.436 12 V N 1.578 121.477 119.914 -0.024 0.000 2.343 12 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 12 V C 2.269 178.400 176.094 0.061 0.000 1.051 12 V CA 1.490 63.752 62.300 -0.064 0.000 1.036 12 V CB -0.380 31.290 31.823 -0.255 0.000 0.654 12 V HN 0.216 nan 8.190 nan 0.000 0.451 13 E N 0.051 120.307 120.200 0.094 0.000 2.110 13 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 13 E C 2.199 178.938 176.600 0.232 0.000 0.988 13 E CA 1.299 57.812 56.400 0.190 0.000 0.804 13 E CB -0.237 29.625 29.700 0.271 0.000 0.745 13 E HN 0.589 nan 8.360 nan 0.000 0.458 14 I N 0.413 121.121 120.570 0.231 0.000 2.163 14 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 14 I C 2.533 178.752 176.117 0.170 0.000 1.085 14 I CA 1.097 62.531 61.300 0.224 0.000 1.347 14 I CB -0.418 37.696 38.000 0.191 0.000 1.044 14 I HN 0.308 nan 8.210 nan 0.000 0.408 15 W N 2.920 124.217 121.300 -0.006 0.000 2.301 15 W HA -0.299 4.361 4.660 0.000 0.000 0.325 15 W C 2.315 178.807 176.519 -0.046 0.000 1.250 15 W CA 1.716 59.035 57.345 -0.042 0.000 1.261 15 W CB -0.275 29.140 29.460 -0.076 0.000 1.157 15 W HN 0.081 nan 8.180 nan 0.000 0.473 16 K N -0.350 120.005 120.400 -0.075 0.000 2.218 16 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 16 K C 1.779 178.210 176.600 -0.283 0.000 1.046 16 K CA 1.508 57.666 56.287 -0.215 0.000 0.933 16 K CB -0.264 32.188 32.500 -0.080 0.000 0.728 16 K HN 0.260 nan 8.250 nan 0.000 0.454 17 I N 1.123 121.580 120.570 -0.187 0.000 2.296 17 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 17 I C 2.044 178.030 176.117 -0.220 0.000 1.087 17 I CA 1.122 62.324 61.300 -0.163 0.000 1.393 17 I CB -0.646 37.327 38.000 -0.045 0.000 1.093 17 I HN 0.127 nan 8.210 nan 0.000 0.421 18 K N 1.041 121.294 120.400 -0.246 0.000 2.034 18 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 18 K C 2.102 178.453 176.600 -0.416 0.000 1.051 18 K CA 2.034 58.150 56.287 -0.284 0.000 0.931 18 K CB -0.216 32.127 32.500 -0.261 0.000 0.715 18 K HN 0.041 nan 8.250 nan 0.000 0.446 19 K N 1.233 121.224 120.400 -0.683 0.000 2.148 19 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 19 K C 1.915 178.293 176.600 -0.370 0.000 1.050 19 K CA 0.804 56.725 56.287 -0.611 0.000 0.942 19 K CB -0.259 31.758 32.500 -0.805 0.000 0.724 19 K HN -0.017 nan 8.250 nan 0.000 0.446 20 L N 0.903 121.921 121.223 -0.342 0.000 2.042 20 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 20 L C 1.958 178.680 176.870 -0.248 0.000 1.076 20 L CA 1.696 56.373 54.840 -0.272 0.000 0.749 20 L CB -0.282 41.626 42.059 -0.252 0.000 0.893 20 L HN 0.293 nan 8.230 nan 0.000 0.432 21 I N -0.928 119.510 120.570 -0.219 0.000 2.353 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 21 I C 2.487 178.513 176.117 -0.152 0.000 1.119 21 I CA 1.088 62.284 61.300 -0.173 0.000 1.417 21 I CB -0.408 37.520 38.000 -0.120 0.000 1.078 21 I HN 0.295 nan 8.210 nan 0.000 0.421 22 K N 1.239 121.540 120.400 -0.166 0.000 2.097 22 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 22 K C 2.166 178.701 176.600 -0.108 0.000 1.049 22 K CA 2.025 58.236 56.287 -0.127 0.000 0.933 22 K CB 0.022 32.438 32.500 -0.140 0.000 0.717 22 K HN 0.374 nan 8.250 nan 0.000 0.442 23 S N 1.120 116.741 115.700 -0.131 0.000 2.388 23 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 23 S C 2.139 176.684 174.600 -0.093 0.000 1.034 23 S CA 0.521 58.659 58.200 -0.103 0.000 0.963 23 S CB -0.521 62.610 63.200 -0.116 0.000 0.827 23 S HN 0.252 nan 8.310 nan 0.000 0.481 24 L N 1.391 122.527 121.223 -0.145 0.000 2.131 24 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 24 L C 2.822 179.673 176.870 -0.032 0.000 1.092 24 L CA 1.199 55.957 54.840 -0.136 0.000 0.759 24 L CB -0.513 41.342 42.059 -0.340 0.000 0.903 24 L HN 0.294 nan 8.230 nan 0.000 0.435 25 E N 0.334 120.498 120.200 -0.059 0.000 2.216 25 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 25 E C 1.093 177.677 176.600 -0.027 0.000 0.988 25 E CA 0.623 57.000 56.400 -0.038 0.000 0.834 25 E CB 0.004 29.676 29.700 -0.047 0.000 0.772 25 E HN 0.431 nan 8.360 nan 0.000 0.479 34 M N 2.667 122.115 119.600 -0.254 0.000 2.037 34 M HA 0.425 4.905 4.480 -0.000 0.000 0.255 34 M C -1.113 175.039 176.300 -0.246 0.000 0.914 34 M CA -0.308 54.700 55.300 -0.488 0.000 0.986 34 M CB 1.081 33.191 32.600 -0.818 0.000 1.947 34 M HN 0.126 nan 8.290 nan 0.000 0.419 35 I N 2.551 123.127 120.570 0.010 0.000 2.421 35 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 35 I C 0.392 176.665 176.117 0.260 0.000 1.089 35 I CA 0.426 61.785 61.300 0.098 0.000 1.354 35 I CB 0.253 38.332 38.000 0.131 0.000 1.413 35 I HN 0.514 nan 8.210 nan 0.000 0.513 36 S N 7.655 123.436 115.700 0.136 0.000 2.433 36 S HA 0.628 5.098 4.470 -0.000 0.000 0.310 36 S C -0.411 174.165 174.600 -0.040 0.000 1.097 36 S CA -0.525 57.737 58.200 0.103 0.000 1.103 36 S CB 1.806 65.162 63.200 0.260 0.000 0.992 36 S HN 0.416 nan 8.310 nan 0.000 0.469 37 L N 4.680 125.807 121.223 -0.159 0.000 2.409 37 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 37 L C -1.591 175.168 176.870 -0.185 0.000 0.980 37 L CA -0.328 54.465 54.840 -0.079 0.000 0.826 37 L CB 1.188 43.248 42.059 0.001 0.000 1.268 37 L HN 0.657 nan 8.230 nan 0.000 0.407 38 I N 5.801 126.302 120.570 -0.115 0.000 2.569 38 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 38 I C -1.072 174.993 176.117 -0.087 0.000 1.088 38 I CA -0.521 60.698 61.300 -0.136 0.000 1.047 38 I CB 2.060 39.985 38.000 -0.124 0.000 1.237 38 I HN 0.394 nan 8.210 nan 0.000 0.421 39 I N 6.695 127.206 120.570 -0.097 0.000 2.439 39 I HA 0.424 4.594 4.170 -0.000 0.000 0.285 39 I C -2.289 173.789 176.117 -0.064 0.000 1.021 39 I CA -1.845 59.414 61.300 -0.069 0.000 1.091 39 I CB 1.600 39.561 38.000 -0.064 0.000 1.242 39 I HN 0.305 nan 8.210 nan 0.000 0.439 40 P HA 0.233 nan 4.420 nan 0.000 0.270 40 P C -2.287 174.996 177.300 -0.029 0.000 1.223 40 P CA -0.722 62.357 63.100 -0.035 0.000 0.785 40 P CB -0.402 31.284 31.700 -0.024 0.000 0.923 47 R N 1.604 122.085 120.500 -0.032 0.000 2.119 47 R HA 0.188 4.528 4.340 -0.000 0.000 0.222 47 R C 1.202 177.473 176.300 -0.049 0.000 1.088 47 R CA 1.764 57.842 56.100 -0.037 0.000 0.984 47 R CB -0.006 30.274 30.300 -0.035 0.000 0.884 47 R HN 0.386 nan 8.270 nan 0.000 0.447 48 V N -0.143 119.741 119.914 -0.050 0.000 3.565 48 V HA 0.159 4.279 4.120 -0.000 0.000 0.260 48 V C 1.960 178.022 176.094 -0.055 0.000 1.231 48 V CA 0.913 63.176 62.300 -0.062 0.000 1.100 48 V CB 0.567 32.357 31.823 -0.056 0.000 0.807 48 V HN 0.307 nan 8.190 nan 0.000 0.454 49 A N -0.297 122.497 122.820 -0.042 0.000 2.168 49 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 49 A C 2.222 179.780 177.584 -0.043 0.000 1.152 49 A CA 1.341 53.355 52.037 -0.038 0.000 0.716 49 A CB -0.155 18.826 19.000 -0.032 0.000 0.794 49 A HN 0.313 nan 8.150 nan 0.000 0.465 50 K N -0.984 119.388 120.400 -0.046 0.000 2.350 50 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 50 K C 1.860 178.428 176.600 -0.054 0.000 1.084 50 K CA 0.567 56.827 56.287 -0.045 0.000 0.967 50 K CB -0.141 32.335 32.500 -0.039 0.000 0.950 50 K HN 0.486 nan 8.250 nan 0.000 0.512 51 M N 0.897 120.453 119.600 -0.074 0.000 2.117 51 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 51 M C 1.565 177.786 176.300 -0.131 0.000 1.065 51 M CA 1.414 56.647 55.300 -0.111 0.000 1.114 51 M CB -0.247 32.265 32.600 -0.146 0.000 1.361 51 M HN 0.083 nan 8.290 nan 0.000 0.408 52 L N 0.407 121.566 121.223 -0.106 0.000 2.376 52 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 52 L C 2.592 179.478 176.870 0.027 0.000 1.133 52 L CA 0.643 55.446 54.840 -0.062 0.000 0.816 52 L CB -0.547 41.501 42.059 -0.019 0.000 0.933 52 L HN 0.392 nan 8.230 nan 0.000 0.449 53 A N -0.435 122.386 122.820 0.002 0.000 1.968 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 53 A C 1.734 179.362 177.584 0.075 0.000 1.169 53 A CA 1.648 53.700 52.037 0.024 0.000 0.638 53 A CB -0.321 18.660 19.000 -0.031 0.000 0.812 53 A HN 0.343 nan 8.150 nan 0.000 0.446 54 D N -0.375 120.042 120.400 0.028 0.000 2.234 54 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 54 D C 1.777 178.104 176.300 0.046 0.000 0.962 54 D CA 0.789 54.806 54.000 0.028 0.000 0.855 54 D CB 0.045 40.838 40.800 -0.011 0.000 0.951 54 D HN 0.336 nan 8.370 nan 0.000 0.500 55 E N -0.025 120.200 120.200 0.041 0.000 2.107 55 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 55 E C 1.739 178.405 176.600 0.111 0.000 0.982 55 E CA 0.387 56.828 56.400 0.069 0.000 0.809 55 E CB -0.443 29.294 29.700 0.061 0.000 0.756 55 E HN 0.362 nan 8.360 nan 0.000 0.459 56 F N 1.379 121.337 119.950 0.013 0.000 2.216 56 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 56 F C 1.832 177.641 175.800 0.015 0.000 1.085 56 F CA 1.460 59.471 58.000 0.019 0.000 1.326 56 F CB 0.100 39.106 39.000 0.010 0.000 1.027 56 F HN 0.018 nan 8.300 nan 0.000 0.497 57 G N 0.211 109.130 108.800 0.197 0.000 3.562 57 G HA2 0.351 4.311 3.960 -0.000 0.000 0.279 57 G HA3 0.351 4.311 3.960 -0.000 0.000 0.279 57 G C -0.420 174.509 174.900 0.048 0.000 1.314 57 G CA 0.236 45.412 45.100 0.126 0.000 1.189 57 G HN 0.249 nan 8.290 nan 0.000 0.562 66 V N 2.466 122.372 119.914 -0.015 0.000 2.380 66 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 66 V C 1.462 177.544 176.094 -0.021 0.000 1.063 66 V CA 2.305 64.595 62.300 -0.015 0.000 1.055 66 V CB -0.578 31.236 31.823 -0.015 0.000 0.657 66 V HN 0.428 nan 8.190 nan 0.000 0.455 67 N N -1.816 116.869 118.700 -0.026 0.000 2.166 67 N HA 0.105 4.845 4.740 -0.000 0.000 0.213 67 N C 1.837 177.321 175.510 -0.043 0.000 1.222 67 N CA -0.229 52.800 53.050 -0.033 0.000 0.900 67 N CB 0.484 38.951 38.487 -0.033 0.000 1.055 67 N HN 0.287 nan 8.380 nan 0.000 0.515 68 R N 0.795 121.269 120.500 -0.043 0.000 2.100 68 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 68 R C 2.079 178.341 176.300 -0.064 0.000 1.091 68 R CA 0.514 56.578 56.100 -0.060 0.000 0.986 68 R CB 0.008 30.278 30.300 -0.050 0.000 0.888 68 R HN 0.133 nan 8.270 nan 0.000 0.444 69 L N 0.412 121.612 121.223 -0.039 0.000 1.973 69 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 69 L C 2.290 179.143 176.870 -0.027 0.000 1.073 69 L CA 2.120 56.944 54.840 -0.026 0.000 0.746 69 L CB -0.949 41.104 42.059 -0.010 0.000 0.891 69 L HN 0.061 nan 8.230 nan 0.000 0.433 70 S N -1.110 114.576 115.700 -0.024 0.000 2.407 70 S HA -0.292 4.178 4.470 -0.000 0.000 0.244 70 S C 1.855 176.437 174.600 -0.030 0.000 1.077 70 S CA 2.455 60.641 58.200 -0.023 0.000 1.159 70 S CB -0.679 62.503 63.200 -0.029 0.000 1.045 70 S HN 0.342 nan 8.310 nan 0.000 0.438 71 V N 1.416 121.301 119.914 -0.049 0.000 2.273 71 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 71 V C 2.279 178.328 176.094 -0.075 0.000 1.035 71 V CA 1.742 64.007 62.300 -0.059 0.000 1.013 71 V CB -0.707 31.072 31.823 -0.073 0.000 0.652 71 V HN 0.485 nan 8.190 nan 0.000 0.452 72 L N 0.740 121.879 121.223 -0.140 0.000 2.551 72 L HA -0.090 4.250 4.340 -0.000 0.000 0.230 72 L C 2.239 179.079 176.870 -0.050 0.000 1.163 72 L CA 0.926 55.623 54.840 -0.238 0.000 0.826 72 L CB -1.025 40.812 42.059 -0.370 0.000 0.943 72 L HN 0.483 nan 8.230 nan 0.000 0.452 73 G N -0.214 108.585 108.800 -0.003 0.000 2.679 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 73 G C 1.586 176.537 174.900 0.085 0.000 1.315 73 G CA 0.568 45.697 45.100 0.049 0.000 0.836 73 G HN 0.410 nan 8.290 nan 0.000 0.580 74 A N 0.170 123.038 122.820 0.080 0.000 2.234 74 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 74 A C 2.281 179.943 177.584 0.130 0.000 1.167 74 A CA 1.089 53.191 52.037 0.108 0.000 0.698 74 A CB -0.486 18.586 19.000 0.119 0.000 0.779 74 A HN 0.462 nan 8.150 nan 0.000 0.475 75 I N -0.972 119.683 120.570 0.143 0.000 2.353 75 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 75 I C 2.053 178.310 176.117 0.234 0.000 1.119 75 I CA 1.577 63.001 61.300 0.207 0.000 1.417 75 I CB -0.688 37.455 38.000 0.238 0.000 1.078 75 I HN 0.186 nan 8.210 nan 0.000 0.421 76 T N -0.650 114.043 114.554 0.233 0.000 3.067 76 T HA -0.057 4.293 4.350 -0.000 0.000 0.261 76 T C 1.966 176.727 174.700 0.103 0.000 1.110 76 T CA 1.089 63.288 62.100 0.164 0.000 1.113 76 T CB 0.035 69.004 68.868 0.168 0.000 0.917 76 T HN 0.270 nan 8.240 nan 0.000 0.499 77 S N 0.539 116.304 115.700 0.107 0.000 2.461 77 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 77 S C 2.043 176.691 174.600 0.080 0.000 1.005 77 S CA 0.310 58.562 58.200 0.087 0.000 0.942 77 S CB -0.292 62.964 63.200 0.093 0.000 0.776 77 S HN 0.288 nan 8.310 nan 0.000 0.514 78 V N 1.186 121.154 119.914 0.090 0.000 2.453 78 V HA 0.038 4.158 4.120 -0.000 0.000 0.247 78 V C 1.944 178.068 176.094 0.049 0.000 1.048 78 V CA 1.741 64.086 62.300 0.075 0.000 1.049 78 V CB -0.314 31.565 31.823 0.092 0.000 0.672 78 V HN 0.556 nan 8.190 nan 0.000 0.457 79 Q N -1.401 118.425 119.800 0.043 0.000 2.360 79 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 79 Q C 1.953 177.962 176.000 0.015 0.000 0.915 79 Q CA 0.072 55.886 55.803 0.018 0.000 0.943 79 Q CB 0.387 29.124 28.738 -0.002 0.000 1.064 79 Q HN 0.632 nan 8.270 nan 0.000 0.511 80 Q N 0.157 119.973 119.800 0.027 0.000 2.062 80 Q HA -0.026 4.314 4.340 -0.000 0.000 0.196 80 Q C 1.845 177.860 176.000 0.025 0.000 0.967 80 Q CA 0.906 56.724 55.803 0.025 0.000 0.832 80 Q CB 0.047 28.806 28.738 0.034 0.000 0.899 80 Q HN 0.258 nan 8.270 nan 0.000 0.442 81 R N 0.486 121.005 120.500 0.032 0.000 2.075 81 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 81 R C 2.364 178.677 176.300 0.021 0.000 1.114 81 R CA 0.335 56.454 56.100 0.031 0.000 0.972 81 R CB -0.729 29.595 30.300 0.040 0.000 0.869 81 R HN 0.166 nan 8.270 nan 0.000 0.437 82 L N 2.016 123.249 121.223 0.017 0.000 2.079 82 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 82 L C 1.631 178.503 176.870 0.002 0.000 1.081 82 L CA 1.859 56.703 54.840 0.006 0.000 0.752 82 L CB -0.236 41.826 42.059 0.004 0.000 0.896 82 L HN -0.028 nan 8.230 nan 0.000 0.433 83 K N -0.455 119.946 120.400 0.003 0.000 2.525 83 K HA 0.058 4.378 4.320 -0.000 0.000 0.192 83 K C 0.595 177.197 176.600 0.003 0.000 1.029 83 K CA -0.084 56.202 56.287 -0.001 0.000 1.029 83 K CB -0.170 32.327 32.500 -0.004 0.000 0.814 83 K HN 0.333 nan 8.250 nan 0.000 0.503 94 V N 4.517 124.141 119.914 -0.483 0.000 2.555 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.302 94 V C -0.647 175.165 176.094 -0.470 0.000 1.038 94 V CA -0.601 61.345 62.300 -0.590 0.000 0.887 94 V CB 1.960 33.192 31.823 -0.986 0.000 0.991 94 V HN 0.448 nan 8.190 nan 0.000 0.434 95 V N 4.310 123.954 119.914 -0.449 0.000 2.888 95 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 95 V C -1.727 174.078 176.094 -0.480 0.000 1.114 95 V CA -0.775 61.352 62.300 -0.290 0.000 0.940 95 V CB 2.317 34.060 31.823 -0.133 0.000 1.021 95 V HN 0.804 nan 8.190 nan 0.000 0.426 96 Y N 1.990 122.262 120.300 -0.046 0.000 2.332 96 Y HA 0.717 5.267 4.550 -0.000 0.000 0.325 96 Y C -0.030 175.838 175.900 -0.054 0.000 1.054 96 Y CA -0.448 57.559 58.100 -0.155 0.000 1.119 96 Y CB 2.095 40.157 38.460 -0.663 0.000 1.168 96 Y HN 0.710 nan 8.280 nan 0.000 0.439 113 D N 5.237 125.772 120.400 0.225 0.000 2.548 113 D HA 0.569 5.209 4.640 -0.000 0.000 0.214 113 D C -1.087 175.354 176.300 0.236 0.000 1.345 113 D CA -0.356 53.729 54.000 0.142 0.000 0.945 113 D CB 1.210 42.050 40.800 0.065 0.000 1.499 113 D HN 0.365 nan 8.370 nan 0.000 0.579 114 F N -1.264 118.680 119.950 -0.009 0.000 2.923 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.323 114 F C -1.399 174.391 175.800 -0.015 0.000 1.189 114 F CA -1.124 56.873 58.000 -0.004 0.000 0.930 114 F CB 1.853 40.855 39.000 0.003 0.000 1.414 114 F HN 0.156 nan 8.300 nan 0.000 0.496 115 E N 1.907 122.208 120.200 0.167 0.000 2.210 115 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 115 E C -2.600 174.129 176.600 0.214 0.000 0.883 115 E CA -2.010 54.414 56.400 0.041 0.000 0.761 115 E CB 2.557 32.294 29.700 0.062 0.000 1.156 115 E HN 0.574 nan 8.360 nan 0.000 0.412 116 P HA 0.343 nan 4.420 nan 0.000 0.301 116 P C -0.662 176.611 177.300 -0.044 0.000 1.369 116 P CA 0.013 63.056 63.100 -0.095 0.000 0.836 116 P CB 0.246 31.760 31.700 -0.310 0.000 2.095 117 F N -2.470 117.534 119.950 0.090 0.000 3.167 117 F HA 0.533 5.060 4.527 -0.000 0.000 0.389 117 F C -0.438 175.391 175.800 0.047 0.000 1.233 117 F CA -1.439 56.598 58.000 0.063 0.000 1.238 117 F CB 0.289 39.329 39.000 0.066 0.000 1.971 117 F HN -0.048 nan 8.300 nan 0.000 0.651 118 K N 2.220 122.680 120.400 0.101 0.000 5.393 118 K HA -0.107 4.213 4.320 -0.000 0.000 0.381 118 K C -2.779 173.842 176.600 0.036 0.000 1.015 118 K CA 0.168 56.495 56.287 0.067 0.000 1.190 118 K CB -0.620 31.938 32.500 0.098 0.000 1.752 118 K HN 0.521 nan 8.250 nan 0.000 0.409 119 P HA 0.244 nan 4.420 nan 0.000 0.251 119 P C 0.452 177.752 177.300 -0.001 0.000 1.718 119 P CA -0.497 62.596 63.100 -0.011 0.000 1.119 119 P CB -0.152 31.521 31.700 -0.045 0.000 1.762 120 I N 1.893 122.473 120.570 0.017 0.000 2.872 120 I HA -0.145 4.025 4.170 -0.000 0.000 0.287 120 I C 1.246 177.368 176.117 0.009 0.000 1.197 120 I CA 0.498 61.808 61.300 0.017 0.000 1.390 120 I CB -0.932 37.085 38.000 0.027 0.000 1.400 120 I HN 0.538 nan 8.210 nan 0.000 0.544 121 N N 3.291 121.992 118.700 0.002 0.000 2.725 121 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 121 N C -0.695 174.811 175.510 -0.006 0.000 1.103 121 N CA 0.562 53.610 53.050 -0.002 0.000 0.707 121 N CB -0.259 38.230 38.487 0.003 0.000 1.043 121 N HN 0.735 nan 8.380 nan 0.000 0.553 122 T N 0.151 114.698 114.554 -0.012 0.000 2.772 122 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 122 T C -0.518 174.165 174.700 -0.029 0.000 0.994 122 T CA -0.473 61.617 62.100 -0.017 0.000 0.951 122 T CB 1.874 70.734 68.868 -0.014 0.000 0.933 122 T HN 0.167 nan 8.240 nan 0.000 0.447 123 S N 3.058 118.742 115.700 -0.026 0.000 2.549 123 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 123 S C -1.608 172.978 174.600 -0.024 0.000 1.109 123 S CA -0.813 57.370 58.200 -0.030 0.000 0.905 123 S CB 1.194 64.380 63.200 -0.023 0.000 1.081 123 S HN 0.742 nan 8.310 nan 0.000 0.477 124 L N 3.853 125.064 121.223 -0.019 0.000 2.565 124 L HA 0.591 4.931 4.340 -0.000 0.000 0.261 124 L C -2.301 174.600 176.870 0.051 0.000 0.932 124 L CA -0.663 54.168 54.840 -0.015 0.000 0.878 124 L CB 1.801 43.822 42.059 -0.063 0.000 1.333 124 L HN 0.862 nan 8.230 nan 0.000 0.409 125 Y N 6.065 126.329 120.300 -0.061 0.000 2.426 125 Y HA 0.753 5.303 4.550 -0.000 0.000 0.325 125 Y C -1.833 174.049 175.900 -0.030 0.000 0.989 125 Y CA -0.564 57.514 58.100 -0.037 0.000 1.284 125 Y CB 0.997 39.441 38.460 -0.027 0.000 1.104 125 Y HN 0.501 nan 8.280 nan 0.000 0.481 126 L N 5.649 126.593 121.223 -0.465 0.000 2.424 126 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 126 L C -0.921 175.753 176.870 -0.327 0.000 0.995 126 L CA -0.955 53.664 54.840 -0.369 0.000 0.821 126 L CB 2.221 44.157 42.059 -0.205 0.000 1.383 126 L HN 0.676 nan 8.230 nan 0.000 0.410 132 H N 0.998 120.291 119.070 0.371 0.000 2.581 132 H HA 0.284 4.840 4.556 -0.000 0.000 0.308 132 H C 0.457 175.945 175.328 0.268 0.000 1.040 132 H CA 0.375 56.559 56.048 0.228 0.000 1.231 132 H CB 1.892 31.744 29.762 0.150 0.000 1.396 132 H HN 0.788 nan 8.280 nan 0.000 0.467 133 T N -0.359 114.322 114.554 0.213 0.000 3.037 133 T HA -0.039 4.311 4.350 -0.000 0.000 0.251 133 T C 1.192 175.974 174.700 0.137 0.000 1.079 133 T CA -0.049 62.139 62.100 0.147 0.000 1.067 133 T CB 0.215 69.087 68.868 0.007 0.000 0.948 133 T HN 0.333 nan 8.240 nan 0.000 0.496 134 E N 2.355 122.642 120.200 0.146 0.000 2.273 134 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 134 E C 2.214 178.868 176.600 0.090 0.000 1.002 134 E CA 1.151 57.615 56.400 0.107 0.000 0.828 134 E CB -0.612 29.159 29.700 0.119 0.000 0.747 134 E HN 0.737 nan 8.360 nan 0.000 0.491 135 A N 0.466 123.351 122.820 0.109 0.000 1.929 135 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 135 A C 2.107 179.725 177.584 0.056 0.000 1.176 135 A CA 0.737 52.814 52.037 0.067 0.000 0.628 135 A CB -0.389 18.645 19.000 0.057 0.000 0.816 135 A HN 0.220 nan 8.150 nan 0.000 0.444 136 L N 0.111 121.386 121.223 0.086 0.000 2.156 136 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 136 L C 2.747 179.641 176.870 0.040 0.000 1.095 136 L CA 1.601 56.480 54.840 0.066 0.000 0.770 136 L CB -0.521 41.605 42.059 0.111 0.000 0.914 136 L HN 0.623 nan 8.230 nan 0.000 0.439 137 T N -2.995 111.587 114.554 0.046 0.000 3.139 137 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 137 T C 1.592 176.319 174.700 0.045 0.000 1.164 137 T CA 0.752 62.876 62.100 0.040 0.000 1.075 137 T CB -0.172 68.719 68.868 0.038 0.000 0.904 137 T HN 0.311 nan 8.240 nan 0.000 0.540 138 A N 1.019 123.863 122.820 0.040 0.000 2.067 138 A HA 0.341 4.661 4.320 -0.000 0.000 0.217 138 A C 2.246 179.867 177.584 0.062 0.000 1.156 138 A CA 0.495 52.559 52.037 0.046 0.000 0.683 138 A CB -0.515 18.505 19.000 0.034 0.000 0.808 138 A HN 0.578 nan 8.150 nan 0.000 0.455 139 L N -0.642 120.610 121.223 0.047 0.000 2.156 139 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 139 L C 2.364 179.329 176.870 0.159 0.000 1.095 139 L CA 0.606 55.495 54.840 0.081 0.000 0.770 139 L CB -0.494 41.523 42.059 -0.070 0.000 0.914 139 L HN 0.353 nan 8.230 nan 0.000 0.439 140 L N -0.863 120.425 121.223 0.108 0.000 2.017 140 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 140 L C 1.627 178.568 176.870 0.118 0.000 1.073 140 L CA 0.438 55.346 54.840 0.113 0.000 0.745 140 L CB -0.515 41.589 42.059 0.074 0.000 0.894 140 L HN 0.117 nan 8.230 nan 0.000 0.432 141 S N 0.469 116.231 115.700 0.103 0.000 2.629 141 S HA -0.070 4.400 4.470 -0.000 0.000 0.302 141 S C -0.171 174.502 174.600 0.123 0.000 1.244 141 S CA -0.236 58.024 58.200 0.100 0.000 1.098 141 S CB -0.243 63.008 63.200 0.085 0.000 0.858 141 S HN 0.131 nan 8.310 nan 0.000 0.502 142 D N 3.277 123.750 120.400 0.121 0.000 2.256 142 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 142 D C -0.947 175.431 176.300 0.130 0.000 1.062 142 D CA -0.592 53.483 54.000 0.125 0.000 0.832 142 D CB 1.090 41.957 40.800 0.112 0.000 1.135 142 D HN 0.467 nan 8.370 nan 0.000 0.484 143 D N 2.265 122.738 120.400 0.121 0.000 2.336 143 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 143 D C -0.333 176.046 176.300 0.131 0.000 1.213 143 D CA 0.112 54.192 54.000 0.134 0.000 0.870 143 D CB 0.891 41.759 40.800 0.114 0.000 1.076 143 D HN 0.133 nan 8.370 nan 0.000 0.483 144 S N 1.822 117.642 115.700 0.201 0.000 2.513 144 S HA 0.350 4.820 4.470 -0.000 0.000 0.299 144 S C 0.023 174.751 174.600 0.213 0.000 1.087 144 S CA -0.997 57.284 58.200 0.135 0.000 1.012 144 S CB 2.588 65.829 63.200 0.069 0.000 1.044 144 S HN 0.294 nan 8.310 nan 0.000 0.485 145 K N 1.620 122.061 120.400 0.068 0.000 2.258 145 K HA 0.502 4.822 4.320 -0.000 0.000 0.284 145 K C -1.384 175.230 176.600 0.023 0.000 1.051 145 K CA -0.201 56.175 56.287 0.149 0.000 0.923 145 K CB 0.341 32.909 32.500 0.114 0.000 1.046 145 K HN 0.455 nan 8.250 nan 0.000 0.474 146 F N 0.633 120.644 119.950 0.103 0.000 2.611 146 F HA 0.605 5.132 4.527 -0.000 0.000 0.374 146 F C 0.916 176.705 175.800 -0.018 0.000 1.110 146 F CA -0.527 57.475 58.000 0.003 0.000 1.090 146 F CB 1.746 40.733 39.000 -0.022 0.000 1.388 146 F HN 0.558 nan 8.300 nan 0.000 0.501 147 G N 0.182 108.934 108.800 -0.080 0.000 2.566 147 G HA2 0.634 4.594 3.960 -0.000 0.000 0.311 147 G HA3 0.634 4.594 3.960 -0.000 0.000 0.311 147 G C -2.139 172.495 174.900 -0.445 0.000 1.322 147 G CA -0.353 44.550 45.100 -0.327 0.000 0.969 147 G HN 0.286 nan 8.290 nan 0.000 0.490 148 F N 1.166 121.172 119.950 0.093 0.000 2.539 148 F HA 0.585 5.112 4.527 -0.000 0.000 0.318 148 F C -0.002 175.818 175.800 0.032 0.000 1.135 148 F CA -0.696 57.349 58.000 0.076 0.000 0.915 148 F CB 2.552 41.646 39.000 0.156 0.000 1.176 148 F HN 0.193 nan 8.300 nan 0.000 0.440 149 I N 4.099 124.738 120.570 0.115 0.000 2.499 149 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 149 I C -1.217 174.826 176.117 -0.123 0.000 1.048 149 I CA -1.141 60.089 61.300 -0.117 0.000 1.062 149 I CB 2.083 39.977 38.000 -0.177 0.000 1.238 149 I HN 0.171 nan 8.210 nan 0.000 0.426 150 V N 6.092 125.880 119.914 -0.210 0.000 2.326 150 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 150 V C -0.137 175.862 176.094 -0.158 0.000 1.015 150 V CA -0.558 61.679 62.300 -0.104 0.000 0.823 150 V CB 1.363 33.169 31.823 -0.027 0.000 1.009 150 V HN 0.428 nan 8.190 nan 0.000 0.436 151 I N 3.749 124.252 120.570 -0.113 0.000 2.297 151 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 151 I C 0.174 176.246 176.117 -0.075 0.000 1.033 151 I CA 0.297 61.499 61.300 -0.163 0.000 1.253 151 I CB 0.991 38.880 38.000 -0.186 0.000 1.396 151 I HN 0.646 nan 8.210 nan 0.000 0.476 152 D N 3.606 123.925 120.400 -0.136 0.000 2.595 152 D HA 0.501 5.141 4.640 -0.000 0.000 0.268 152 D C 1.422 177.723 176.300 0.002 0.000 1.181 152 D CA -0.196 53.805 54.000 0.002 0.000 1.085 152 D CB 1.198 41.987 40.800 -0.019 0.000 1.186 152 D HN 0.499 nan 8.370 nan 0.000 0.621 153 G N -1.484 107.369 108.800 0.088 0.000 2.598 153 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.215 153 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.215 153 G C 0.514 175.367 174.900 -0.079 0.000 1.131 153 G CA 1.110 46.281 45.100 0.118 0.000 0.785 153 G HN 0.395 nan 8.290 nan 0.000 0.539 154 S N -2.491 113.087 115.700 -0.203 0.000 2.671 154 S HA 0.285 4.755 4.470 -0.000 0.000 0.231 154 S C 0.622 175.038 174.600 -0.307 0.000 0.882 154 S CA 0.016 58.025 58.200 -0.319 0.000 1.476 154 S CB -0.118 62.969 63.200 -0.188 0.000 1.257 154 S HN 0.583 nan 8.310 nan 0.000 0.633 155 G N 0.703 109.352 108.800 -0.251 0.000 2.400 155 G HA2 0.781 4.741 3.960 -0.000 0.000 0.333 155 G HA3 0.781 4.741 3.960 -0.000 0.000 0.333 155 G C -0.729 174.021 174.900 -0.250 0.000 1.143 155 G CA -0.478 44.485 45.100 -0.228 0.000 0.914 155 G HN 0.966 nan 8.290 nan 0.000 0.480 156 A N 1.375 123.993 122.820 -0.336 0.000 2.429 156 A HA 0.686 5.006 4.320 -0.000 0.000 0.289 156 A C -1.284 176.120 177.584 -0.299 0.000 1.043 156 A CA -0.464 51.353 52.037 -0.367 0.000 0.722 156 A CB 1.423 20.122 19.000 -0.503 0.000 1.243 156 A HN 1.068 nan 8.150 nan 0.000 0.415 157 L N 2.459 123.482 121.223 -0.333 0.000 2.381 157 L HA 0.826 5.166 4.340 -0.000 0.000 0.274 157 L C -1.822 174.829 176.870 -0.365 0.000 0.988 157 L CA -0.692 54.009 54.840 -0.232 0.000 0.824 157 L CB 1.336 43.291 42.059 -0.173 0.000 1.263 157 L HN 0.641 nan 8.230 nan 0.000 0.410 158 F N 3.280 123.202 119.950 -0.046 0.000 2.415 158 F HA 0.742 5.269 4.527 -0.000 0.000 0.348 158 F C 0.876 176.636 175.800 -0.066 0.000 1.119 158 F CA -0.367 57.639 58.000 0.010 0.000 1.069 158 F CB 1.839 40.827 39.000 -0.020 0.000 1.124 158 F HN 0.450 nan 8.300 nan 0.000 0.472 159 G N 0.511 109.388 108.800 0.130 0.000 2.619 159 G HA2 0.623 4.583 3.960 -0.000 0.000 0.296 159 G HA3 0.623 4.583 3.960 -0.000 0.000 0.296 159 G C -1.436 173.702 174.900 0.397 0.000 1.334 159 G CA -0.995 44.086 45.100 -0.031 0.000 0.934 159 G HN 0.564 nan 8.290 nan 0.000 0.476 160 T N -0.011 114.791 114.554 0.413 0.000 2.963 160 T HA 0.500 4.850 4.350 -0.000 0.000 0.328 160 T C -0.248 174.749 174.700 0.495 0.000 1.048 160 T CA -0.696 61.706 62.100 0.503 0.000 1.033 160 T CB 1.230 70.328 68.868 0.384 0.000 1.010 160 T HN 0.544 nan 8.240 nan 0.000 0.469 161 L N 2.955 124.559 121.223 0.636 0.000 2.397 161 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 161 L C -0.094 177.011 176.870 0.391 0.000 1.148 161 L CA -0.044 55.065 54.840 0.448 0.000 0.825 161 L CB 1.312 43.653 42.059 0.469 0.000 1.117 161 L HN 0.902 nan 8.230 nan 0.000 0.456 162 Q N 3.424 123.385 119.800 0.269 0.000 3.122 162 Q HA 0.283 4.623 4.340 -0.000 0.000 0.282 162 Q C 0.604 176.712 176.000 0.181 0.000 0.947 162 Q CA 0.408 56.364 55.803 0.255 0.000 0.812 162 Q CB 0.616 29.477 28.738 0.205 0.000 1.333 162 Q HN 1.092 nan 8.270 nan 0.000 0.430 163 G N 3.043 111.936 108.800 0.154 0.000 5.359 163 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.333 163 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.333 163 G C 0.806 175.739 174.900 0.054 0.000 1.365 163 G CA 1.007 46.158 45.100 0.085 0.000 1.008 163 G HN 0.549 nan 8.290 nan 0.000 0.816 164 N N 0.363 119.102 118.700 0.065 0.000 2.273 164 N HA 0.223 4.963 4.740 -0.000 0.000 0.192 164 N C 0.255 175.792 175.510 0.045 0.000 1.132 164 N CA 1.280 54.355 53.050 0.041 0.000 0.887 164 N CB 0.642 39.153 38.487 0.041 0.000 1.048 164 N HN 0.461 nan 8.380 nan 0.000 0.490 165 T N 2.148 116.748 114.554 0.076 0.000 2.743 165 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 165 T C -0.203 174.566 174.700 0.115 0.000 0.972 165 T CA -0.611 61.540 62.100 0.085 0.000 0.967 165 T CB 0.868 69.794 68.868 0.097 0.000 0.926 165 T HN 0.186 nan 8.240 nan 0.000 0.459 166 R N 2.278 122.836 120.500 0.096 0.000 2.549 166 R HA 0.859 5.199 4.340 -0.000 0.000 0.259 166 R C -0.253 176.173 176.300 0.209 0.000 1.095 166 R CA -0.925 55.270 56.100 0.157 0.000 1.148 166 R CB 0.465 30.787 30.300 0.037 0.000 1.181 166 R HN 0.587 nan 8.270 nan 0.000 0.571 167 E N -0.816 119.573 120.200 0.316 0.000 2.419 167 E HA 0.214 4.564 4.350 -0.000 0.000 0.285 167 E C -1.753 174.967 176.600 0.199 0.000 1.079 167 E CA -0.657 55.883 56.400 0.234 0.000 0.864 167 E CB 2.359 32.163 29.700 0.174 0.000 1.216 167 E HN 0.305 nan 8.360 nan 0.000 0.428 168 V N 4.665 124.657 119.914 0.131 0.000 2.259 168 V HA 0.171 4.291 4.120 -0.000 0.000 0.267 168 V C 1.219 177.360 176.094 0.078 0.000 1.051 168 V CA -0.119 62.215 62.300 0.055 0.000 0.830 168 V CB 0.606 32.452 31.823 0.038 0.000 1.080 168 V HN 0.739 nan 8.190 nan 0.000 0.467 169 L N 2.383 123.658 121.223 0.088 0.000 2.083 169 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 169 L C 0.895 177.846 176.870 0.136 0.000 1.083 169 L CA 1.585 56.469 54.840 0.073 0.000 0.752 169 L CB -0.086 41.977 42.059 0.008 0.000 0.899 169 L HN 0.731 nan 8.230 nan 0.000 0.433 170 H N -1.032 118.055 119.070 0.029 0.000 3.037 170 H HA 0.404 4.960 4.556 -0.000 0.000 0.336 170 H C -1.390 174.072 175.328 0.224 0.000 1.323 170 H CA -1.359 54.728 56.048 0.065 0.000 1.159 170 H CB 1.215 30.950 29.762 -0.044 0.000 1.882 170 H HN -0.050 nan 8.280 nan 0.000 0.535 171 K N 2.289 122.448 120.400 -0.402 0.000 2.546 171 K HA 0.556 4.876 4.320 -0.000 0.000 0.264 171 K C -1.697 174.876 176.600 -0.044 0.000 0.937 171 K CA -0.881 55.363 56.287 -0.072 0.000 0.833 171 K CB 2.491 34.937 32.500 -0.091 0.000 1.378 171 K HN 0.323 nan 8.250 nan 0.000 0.432 172 F N -1.729 118.190 119.950 -0.053 0.000 2.754 172 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 172 F C -1.077 174.743 175.800 0.033 0.000 1.156 172 F CA -0.730 57.269 58.000 -0.002 0.000 0.950 172 F CB 1.629 40.678 39.000 0.081 0.000 1.388 172 F HN 0.735 nan 8.300 nan 0.000 0.485 196 E N 1.775 122.047 120.200 0.121 0.000 2.051 196 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 196 E C 1.419 178.109 176.600 0.150 0.000 0.991 196 E CA 1.787 58.269 56.400 0.137 0.000 0.799 196 E CB 0.276 30.030 29.700 0.090 0.000 0.748 196 E HN 0.095 nan 8.360 nan 0.000 0.449 197 K N -0.083 120.387 120.400 0.116 0.000 2.358 197 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 197 K C 1.662 178.341 176.600 0.131 0.000 1.025 197 K CA -0.015 56.336 56.287 0.107 0.000 1.104 197 K CB 0.444 32.992 32.500 0.079 0.000 0.855 197 K HN 0.118 nan 8.250 nan 0.000 0.531 198 R N 0.477 121.072 120.500 0.158 0.000 2.090 198 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 198 R C 2.039 178.502 176.300 0.271 0.000 1.100 198 R CA 0.885 57.106 56.100 0.202 0.000 0.991 198 R CB -0.099 30.309 30.300 0.181 0.000 0.893 198 R HN 0.281 nan 8.270 nan 0.000 0.443 199 H N 0.122 119.288 119.070 0.161 0.000 2.428 199 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 199 H C 0.824 176.239 175.328 0.146 0.000 1.062 199 H CA 1.406 57.543 56.048 0.148 0.000 1.350 199 H CB 0.026 29.852 29.762 0.106 0.000 1.403 199 H HN 0.164 nan 8.280 nan 0.000 0.533 200 N N 0.059 118.643 118.700 -0.194 0.000 2.519 200 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 200 N C 1.395 176.901 175.510 -0.007 0.000 1.062 200 N CA 0.913 53.848 53.050 -0.192 0.000 0.910 200 N CB -0.392 38.081 38.487 -0.023 0.000 0.958 200 N HN 0.540 nan 8.380 nan 0.000 0.445 201 Y N -0.339 119.939 120.300 -0.037 0.000 2.343 201 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 201 Y C 1.855 177.771 175.900 0.027 0.000 1.122 201 Y CA 0.512 58.625 58.100 0.022 0.000 1.173 201 Y CB -0.088 38.371 38.460 -0.001 0.000 1.077 201 Y HN -0.149 nan 8.280 nan 0.000 0.542 202 V N 2.116 122.018 119.914 -0.020 0.000 2.469 202 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 202 V C 2.467 178.502 176.094 -0.098 0.000 1.064 202 V CA 2.234 64.478 62.300 -0.093 0.000 1.066 202 V CB -0.977 30.898 31.823 0.088 0.000 0.667 202 V HN 0.417 nan 8.190 nan 0.000 0.461 203 R N 0.805 121.252 120.500 -0.088 0.000 2.083 203 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 203 R C 2.397 178.660 176.300 -0.062 0.000 1.137 203 R CA 2.194 58.253 56.100 -0.069 0.000 0.951 203 R CB -0.281 29.938 30.300 -0.135 0.000 0.851 203 R HN 0.463 nan 8.270 nan 0.000 0.434 204 K N -0.005 120.341 120.400 -0.090 0.000 2.296 204 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 204 K C 1.815 178.399 176.600 -0.026 0.000 1.048 204 K CA 0.700 56.926 56.287 -0.102 0.000 0.966 204 K CB 0.320 32.722 32.500 -0.164 0.000 0.754 204 K HN 0.095 nan 8.250 nan 0.000 0.466 205 V N 1.039 120.930 119.914 -0.039 0.000 2.323 205 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 205 V C 2.339 178.518 176.094 0.141 0.000 1.041 205 V CA 1.991 64.341 62.300 0.084 0.000 1.025 205 V CB -0.488 31.191 31.823 -0.239 0.000 0.656 205 V HN 0.398 nan 8.190 nan 0.000 0.451 206 A N -0.264 122.573 122.820 0.028 0.000 1.972 206 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 206 A C 2.144 179.819 177.584 0.152 0.000 1.169 206 A CA 2.055 54.183 52.037 0.150 0.000 0.635 206 A CB -0.454 18.697 19.000 0.251 0.000 0.810 206 A HN 0.600 nan 8.150 nan 0.000 0.446 207 E N -0.118 120.111 120.200 0.048 0.000 2.012 207 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 207 E C 1.795 178.330 176.600 -0.107 0.000 1.007 207 E CA 2.136 58.519 56.400 -0.028 0.000 0.816 207 E CB -0.412 29.240 29.700 -0.080 0.000 0.762 207 E HN 0.486 nan 8.360 nan 0.000 0.451 208 T N 0.126 114.559 114.554 -0.202 0.000 3.163 208 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 208 T C 1.417 175.685 174.700 -0.721 0.000 1.156 208 T CA 0.606 62.403 62.100 -0.505 0.000 1.072 208 T CB 0.001 68.469 68.868 -0.668 0.000 0.937 208 T HN 0.296 nan 8.240 nan 0.000 0.528 209 A N 0.985 123.689 122.820 -0.192 0.000 1.911 209 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 209 A C 2.385 180.062 177.584 0.155 0.000 1.189 209 A CA 0.452 52.589 52.037 0.166 0.000 0.639 209 A CB -0.597 18.717 19.000 0.522 0.000 0.839 209 A HN 0.351 nan 8.150 nan 0.000 0.449 210 V N -0.051 119.927 119.914 0.108 0.000 2.626 210 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 210 V C 2.570 178.641 176.094 -0.039 0.000 1.067 210 V CA 2.148 64.490 62.300 0.070 0.000 1.081 210 V CB -0.663 31.193 31.823 0.055 0.000 0.686 210 V HN 0.577 nan 8.190 nan 0.000 0.468 211 Q N -0.913 118.798 119.800 -0.148 0.000 2.187 211 Q HA 0.066 4.406 4.340 -0.000 0.000 0.199 211 Q C 1.688 177.524 176.000 -0.273 0.000 0.957 211 Q CA 1.007 56.683 55.803 -0.210 0.000 0.857 211 Q CB 0.129 28.702 28.738 -0.275 0.000 0.929 211 Q HN 0.367 nan 8.270 nan 0.000 0.453 212 L N -1.208 119.761 121.223 -0.423 0.000 2.693 212 L HA 0.252 4.592 4.340 -0.000 0.000 0.235 212 L C 0.300 176.756 176.870 -0.689 0.000 1.127 212 L CA 0.713 55.188 54.840 -0.609 0.000 0.914 212 L CB -0.065 41.471 42.059 -0.871 0.000 1.193 212 L HN 0.273 nan 8.230 nan 0.000 0.502 213 F N -1.116 118.825 119.950 -0.014 0.000 2.455 213 F HA 0.261 4.788 4.527 -0.000 0.000 0.278 213 F C 1.034 176.833 175.800 -0.000 0.000 0.887 213 F CA -0.346 57.664 58.000 0.018 0.000 1.104 213 F CB 1.179 40.216 39.000 0.062 0.000 0.949 213 F HN -0.264 nan 8.300 nan 0.000 0.750 214 I N 1.429 122.107 120.570 0.179 0.000 2.291 214 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 214 I C -0.894 175.238 176.117 0.026 0.000 1.050 214 I CA 0.180 61.531 61.300 0.084 0.000 1.245 214 I CB 0.360 38.401 38.000 0.067 0.000 1.405 214 I HN -0.029 nan 8.210 nan 0.000 0.478 215 S N 5.701 121.409 115.700 0.012 0.000 2.524 215 S HA 0.654 5.124 4.470 -0.000 0.000 0.227 215 S C -0.022 174.571 174.600 -0.012 0.000 1.304 215 S CA -0.154 58.038 58.200 -0.013 0.000 1.185 215 S CB 1.206 64.391 63.200 -0.025 0.000 1.104 215 S HN 1.091 nan 8.310 nan 0.000 0.475 216 G N 2.644 111.436 108.800 -0.014 0.000 2.932 216 G HA2 0.075 4.035 3.960 -0.000 0.000 0.180 216 G HA3 0.075 4.035 3.960 -0.000 0.000 0.180 216 G C -0.227 174.666 174.900 -0.011 0.000 1.072 216 G CA -0.277 44.815 45.100 -0.014 0.000 0.997 216 G HN 0.565 nan 8.290 nan 0.000 0.541 217 D N -1.819 118.574 120.400 -0.012 0.000 2.758 217 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 217 D C 0.787 177.080 176.300 -0.011 0.000 1.036 217 D CA 2.472 56.465 54.000 -0.012 0.000 1.030 217 D CB -0.779 40.013 40.800 -0.013 0.000 1.109 217 D HN 0.948 nan 8.370 nan 0.000 0.430 218 K N -1.205 119.191 120.400 -0.008 0.000 2.571 218 K HA 0.591 4.911 4.320 -0.000 0.000 0.289 218 K C -1.327 175.275 176.600 0.004 0.000 1.028 218 K CA -0.573 55.710 56.287 -0.008 0.000 0.895 218 K CB 2.051 34.542 32.500 -0.014 0.000 1.534 218 K HN -0.056 nan 8.250 nan 0.000 0.421 219 V N 1.340 121.256 119.914 0.003 0.000 2.546 219 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 219 V C 0.249 176.351 176.094 0.013 0.000 1.050 219 V CA -0.236 62.078 62.300 0.022 0.000 0.981 219 V CB 1.150 32.976 31.823 0.005 0.000 0.990 219 V HN 0.874 nan 8.190 nan 0.000 0.474 220 N N 2.801 121.527 118.700 0.044 0.000 2.236 220 N HA 0.092 4.832 4.740 -0.000 0.000 0.196 220 N C 0.342 175.874 175.510 0.037 0.000 1.114 220 N CA 0.395 53.464 53.050 0.032 0.000 0.859 220 N CB 0.106 38.616 38.487 0.039 0.000 0.982 220 N HN 0.703 nan 8.380 nan 0.000 0.493 221 V N -3.135 116.806 119.914 0.045 0.000 4.635 221 V HA 0.866 4.986 4.120 -0.000 0.000 0.272 221 V C 0.863 176.861 176.094 -0.161 0.000 1.265 221 V CA -0.176 62.112 62.300 -0.019 0.000 0.747 221 V CB 0.269 32.083 31.823 -0.016 0.000 1.246 221 V HN 0.126 nan 8.190 nan 0.000 0.404 222 A N -2.190 120.443 122.820 -0.311 0.000 2.487 222 A HA 0.600 4.920 4.320 -0.000 0.000 0.192 222 A C 0.908 178.180 177.584 -0.520 0.000 1.709 222 A CA 0.682 52.470 52.037 -0.415 0.000 1.105 222 A CB -0.561 18.136 19.000 -0.505 0.000 1.081 222 A HN 1.425 nan 8.150 nan 0.000 0.445 223 G N -0.874 107.661 108.800 -0.442 0.000 2.451 223 G HA2 0.456 4.416 3.960 -0.000 0.000 0.188 223 G HA3 0.456 4.416 3.960 -0.000 0.000 0.188 223 G C 0.217 175.017 174.900 -0.168 0.000 1.512 223 G CA 0.249 45.232 45.100 -0.195 0.000 0.679 223 G HN 0.777 nan 8.290 nan 0.000 0.640 224 L N 0.621 121.673 121.223 -0.285 0.000 3.295 224 L HA -0.103 4.237 4.340 -0.000 0.000 0.686 224 L C -0.379 176.360 176.870 -0.218 0.000 1.088 224 L CA -0.033 54.615 54.840 -0.321 0.000 1.255 224 L CB -2.068 39.845 42.059 -0.244 0.000 1.713 224 L HN 0.138 nan 8.230 nan 0.000 0.868 225 V N 4.693 124.402 119.914 -0.341 0.000 2.481 225 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 225 V C 0.693 176.754 176.094 -0.055 0.000 1.042 225 V CA -0.659 61.525 62.300 -0.194 0.000 0.928 225 V CB 2.058 33.726 31.823 -0.258 0.000 0.986 225 V HN 0.416 nan 8.190 nan 0.000 0.462 226 L N 4.242 125.475 121.223 0.018 0.000 2.307 226 L HA 0.907 5.247 4.340 -0.000 0.000 0.284 226 L C 0.055 176.973 176.870 0.079 0.000 1.023 226 L CA -0.470 54.394 54.840 0.040 0.000 0.810 226 L CB 1.600 43.675 42.059 0.027 0.000 1.231 226 L HN 0.725 nan 8.230 nan 0.000 0.423 227 A N 2.077 124.951 122.820 0.089 0.000 2.422 227 A HA 0.975 5.295 4.320 -0.000 0.000 0.302 227 A C -0.340 177.289 177.584 0.075 0.000 1.041 227 A CA -0.257 51.836 52.037 0.094 0.000 0.708 227 A CB 1.958 21.038 19.000 0.134 0.000 1.257 227 A HN 0.829 nan 8.150 nan 0.000 0.414 228 G N 0.207 109.058 108.800 0.085 0.000 2.579 228 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 228 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 228 G C -0.178 174.798 174.900 0.128 0.000 1.484 228 G CA 0.180 45.354 45.100 0.123 0.000 0.813 228 G HN 1.635 nan 8.290 nan 0.000 0.515 229 S N 0.115 115.918 115.700 0.172 0.000 2.658 229 S HA 0.481 4.951 4.470 -0.000 0.000 0.249 229 S C 1.215 175.841 174.600 0.043 0.000 1.363 229 S CA 0.357 58.623 58.200 0.111 0.000 0.964 229 S CB 0.237 63.524 63.200 0.144 0.000 0.973 229 S HN 2.268 nan 8.310 nan 0.000 0.588 230 A N 0.687 123.481 122.820 -0.043 0.000 2.572 230 A HA 0.256 4.576 4.320 -0.000 0.000 0.256 230 A C 0.675 178.138 177.584 -0.200 0.000 1.041 230 A CA 0.581 52.556 52.037 -0.103 0.000 0.790 230 A CB -1.468 17.461 19.000 -0.118 0.000 0.947 230 A HN 0.939 nan 8.150 nan 0.000 0.518 231 D N 0.334 120.672 120.400 -0.103 0.000 2.911 231 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 231 D C 0.194 176.478 176.300 -0.027 0.000 1.041 231 D CA 1.772 55.712 54.000 -0.100 0.000 1.013 231 D CB -1.687 39.008 40.800 -0.175 0.000 1.093 231 D HN 0.532 nan 8.370 nan 0.000 0.431 232 F N 0.647 120.611 119.950 0.023 0.000 2.748 232 F HA 0.113 4.640 4.527 -0.000 0.000 0.299 232 F C 2.080 177.892 175.800 0.020 0.000 1.154 232 F CA 0.963 58.983 58.000 0.034 0.000 1.446 232 F CB 0.043 39.065 39.000 0.035 0.000 1.112 232 F HN 0.212 nan 8.300 nan 0.000 0.584 233 K N -2.304 118.208 120.400 0.185 0.000 2.329 233 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 233 K C 1.573 178.238 176.600 0.108 0.000 1.085 233 K CA 0.798 57.152 56.287 0.112 0.000 0.961 233 K CB -0.741 31.808 32.500 0.082 0.000 0.971 233 K HN -0.122 nan 8.250 nan 0.000 0.502 234 T N 1.871 116.481 114.554 0.093 0.000 3.025 234 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 234 T C 1.460 176.221 174.700 0.102 0.000 1.126 234 T CA 1.437 63.587 62.100 0.083 0.000 1.105 234 T CB -0.033 68.865 68.868 0.051 0.000 0.884 234 T HN 0.407 nan 8.240 nan 0.000 0.522 235 E N -0.317 119.962 120.200 0.132 0.000 2.276 235 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 235 E C 1.845 178.549 176.600 0.173 0.000 0.983 235 E CA 0.129 56.627 56.400 0.164 0.000 0.861 235 E CB 0.114 29.945 29.700 0.217 0.000 0.817 235 E HN 0.323 nan 8.360 nan 0.000 0.485 236 L N -0.371 120.933 121.223 0.135 0.000 2.269 236 L HA 0.159 4.499 4.340 -0.000 0.000 0.200 236 L C 2.216 179.216 176.870 0.216 0.000 1.069 236 L CA 1.133 56.000 54.840 0.046 0.000 0.804 236 L CB -0.496 41.451 42.059 -0.187 0.000 0.987 236 L HN -0.027 nan 8.230 nan 0.000 0.468 237 S N -0.404 115.428 115.700 0.220 0.000 2.381 237 S HA -0.284 4.186 4.470 -0.000 0.000 0.230 237 S C 1.345 176.128 174.600 0.305 0.000 1.052 237 S CA 1.690 60.106 58.200 0.360 0.000 1.068 237 S CB -0.317 63.003 63.200 0.199 0.000 0.918 237 S HN 0.579 nan 8.310 nan 0.000 0.448 238 Q N 1.335 121.257 119.800 0.202 0.000 2.810 238 Q HA 0.398 4.738 4.340 -0.000 0.000 0.236 238 Q C -1.005 175.087 176.000 0.153 0.000 1.278 238 Q CA -0.274 55.615 55.803 0.144 0.000 1.065 238 Q CB 0.350 29.147 28.738 0.098 0.000 1.364 238 Q HN 0.326 nan 8.270 nan 0.000 0.570 239 S N 0.781 116.591 115.700 0.183 0.000 2.572 239 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 239 S C -0.269 174.412 174.600 0.136 0.000 1.150 239 S CA -0.839 57.463 58.200 0.169 0.000 0.944 239 S CB 1.365 64.695 63.200 0.215 0.000 1.071 239 S HN 0.307 nan 8.310 nan 0.000 0.479 240 D N 2.033 122.493 120.400 0.100 0.000 2.403 240 D HA 0.042 4.682 4.640 -0.000 0.000 0.227 240 D C 0.928 177.279 176.300 0.085 0.000 0.995 240 D CA 1.012 55.055 54.000 0.072 0.000 0.928 240 D CB -0.065 40.768 40.800 0.056 0.000 0.887 240 D HN 0.657 nan 8.370 nan 0.000 0.529 241 M N -1.191 118.488 119.600 0.132 0.000 2.279 241 M HA 0.149 4.629 4.480 -0.000 0.000 0.299 241 M C -0.396 176.027 176.300 0.205 0.000 0.970 241 M CA -0.148 55.237 55.300 0.141 0.000 1.065 241 M CB 1.030 33.721 32.600 0.151 0.000 1.669 241 M HN -0.124 nan 8.290 nan 0.000 0.582 242 F N 2.787 122.769 119.950 0.055 0.000 2.366 242 F HA 0.335 4.862 4.527 -0.000 0.000 0.357 242 F C -0.247 175.579 175.800 0.043 0.000 1.107 242 F CA -0.940 57.092 58.000 0.054 0.000 1.208 242 F CB 0.039 39.078 39.000 0.065 0.000 1.464 242 F HN 0.174 nan 8.300 nan 0.000 0.501 243 D N 2.301 122.505 120.400 -0.326 0.000 3.368 243 D HA 0.351 4.991 4.640 -0.000 0.000 0.189 243 D C -0.501 175.584 176.300 -0.358 0.000 1.279 243 D CA -0.158 53.609 54.000 -0.389 0.000 1.206 243 D CB 0.378 41.075 40.800 -0.172 0.000 1.136 243 D HN 0.415 nan 8.370 nan 0.000 0.490 244 Q N -1.130 118.554 119.800 -0.194 0.000 0.539 244 Q HA -0.216 4.124 4.340 -0.000 0.000 0.301 244 Q C 0.999 176.910 176.000 -0.149 0.000 1.082 244 Q CA 0.858 56.581 55.803 -0.134 0.000 0.356 244 Q CB -0.618 28.065 28.738 -0.092 0.000 5.437 244 Q HN 0.352 nan 8.270 nan 0.000 0.331 245 R N 0.172 120.613 120.500 -0.098 0.000 2.117 245 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 245 R C 2.115 178.349 176.300 -0.109 0.000 1.143 245 R CA 2.190 58.239 56.100 -0.086 0.000 0.968 245 R CB -0.572 29.696 30.300 -0.055 0.000 0.863 245 R HN 0.434 nan 8.270 nan 0.000 0.444 246 L N 0.346 121.496 121.223 -0.122 0.000 2.013 246 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 246 L C 2.732 179.493 176.870 -0.182 0.000 1.073 246 L CA 1.801 56.581 54.840 -0.101 0.000 0.753 246 L CB -0.669 41.397 42.059 0.012 0.000 0.890 246 L HN 0.322 nan 8.230 nan 0.000 0.432 247 Q N -0.213 119.346 119.800 -0.402 0.000 2.226 247 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 247 Q C 1.599 177.518 176.000 -0.135 0.000 0.975 247 Q CA 1.492 57.083 55.803 -0.352 0.000 0.866 247 Q CB 0.170 28.655 28.738 -0.420 0.000 0.915 247 Q HN 0.404 nan 8.270 nan 0.000 0.440 248 S N -0.237 115.389 115.700 -0.122 0.000 2.572 248 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 248 S C 0.409 174.969 174.600 -0.065 0.000 0.963 248 S CA -0.276 57.878 58.200 -0.077 0.000 0.939 248 S CB 0.442 63.597 63.200 -0.074 0.000 0.804 248 S HN 0.183 nan 8.310 nan 0.000 0.480 249 K N 1.270 121.629 120.400 -0.069 0.000 2.387 249 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 249 K C -0.103 176.462 176.600 -0.059 0.000 1.030 249 K CA 0.074 56.319 56.287 -0.072 0.000 1.099 249 K CB 0.666 33.109 32.500 -0.095 0.000 0.863 249 K HN 0.159 nan 8.250 nan 0.000 0.529 250 V N 2.711 122.606 119.914 -0.031 0.000 2.470 250 V HA -0.002 4.118 4.120 -0.000 0.000 0.276 250 V C 1.400 177.487 176.094 -0.011 0.000 1.040 250 V CA -0.004 62.289 62.300 -0.012 0.000 1.008 250 V CB 0.777 32.621 31.823 0.035 0.000 0.990 250 V HN 0.027 nan 8.190 nan 0.000 0.477 251 L N 3.787 125.002 121.223 -0.012 0.000 2.253 251 L HA 0.349 4.689 4.340 -0.000 0.000 0.205 251 L C 0.866 177.740 176.870 0.006 0.000 1.078 251 L CA 1.343 56.187 54.840 0.006 0.000 0.805 251 L CB -0.343 41.740 42.059 0.039 0.000 0.963 251 L HN 0.714 nan 8.230 nan 0.000 0.459 252 K N -1.067 119.336 120.400 0.005 0.000 2.556 252 K HA 0.498 4.818 4.320 -0.000 0.000 0.274 252 K C -1.638 174.977 176.600 0.025 0.000 0.966 252 K CA -0.642 55.654 56.287 0.015 0.000 0.865 252 K CB 1.617 34.129 32.500 0.020 0.000 1.444 252 K HN -0.120 nan 8.250 nan 0.000 0.433 253 L N 1.544 122.785 121.223 0.030 0.000 2.332 253 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 253 L C -0.873 176.023 176.870 0.043 0.000 1.016 253 L CA -1.185 53.679 54.840 0.040 0.000 0.809 253 L CB 2.051 44.133 42.059 0.037 0.000 1.280 253 L HN 0.301 nan 8.230 nan 0.000 0.447 254 V N 0.072 120.016 119.914 0.050 0.000 2.567 254 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 254 V C -1.297 174.814 176.094 0.029 0.000 1.047 254 V CA -0.832 61.493 62.300 0.041 0.000 0.880 254 V CB 1.759 33.622 31.823 0.066 0.000 1.009 254 V HN 0.558 nan 8.190 nan 0.000 0.429 255 D N 5.205 125.609 120.400 0.007 0.000 2.325 255 D HA 0.522 5.162 4.640 -0.000 0.000 0.251 255 D C -0.075 176.206 176.300 -0.031 0.000 1.196 255 D CA 0.309 54.307 54.000 -0.003 0.000 0.866 255 D CB 1.237 42.030 40.800 -0.013 0.000 1.101 255 D HN 0.647 nan 8.370 nan 0.000 0.476 256 I N -1.408 119.148 120.570 -0.024 0.000 2.646 256 I HA 0.398 4.568 4.170 -0.000 0.000 0.299 256 I C 0.756 176.841 176.117 -0.053 0.000 1.036 256 I CA -0.779 60.472 61.300 -0.081 0.000 1.074 256 I CB 2.201 40.167 38.000 -0.057 0.000 1.258 256 I HN -0.096 nan 8.210 nan 0.000 0.430 257 S N 2.014 117.637 115.700 -0.129 0.000 2.528 257 S HA 0.186 4.656 4.470 -0.000 0.000 0.219 257 S C 0.857 175.569 174.600 0.186 0.000 0.985 257 S CA 0.280 58.480 58.200 -0.001 0.000 0.914 257 S CB -0.182 63.007 63.200 -0.018 0.000 0.776 257 S HN 0.657 nan 8.310 nan 0.000 0.526 258 Y N 1.131 121.440 120.300 0.016 0.000 3.352 258 Y HA 0.511 5.061 4.550 -0.000 0.000 0.249 258 Y C 1.395 177.304 175.900 0.014 0.000 0.874 258 Y CA -0.184 57.923 58.100 0.011 0.000 1.090 258 Y CB -0.190 38.275 38.460 0.008 0.000 1.167 258 Y HN 0.318 nan 8.280 nan 0.000 0.495 259 G N -1.269 107.673 108.800 0.236 0.000 2.317 259 G HA2 0.374 4.334 3.960 -0.000 0.000 0.445 259 G HA3 0.374 4.334 3.960 -0.000 0.000 0.445 259 G C -0.417 174.528 174.900 0.074 0.000 1.486 259 G CA -0.436 44.728 45.100 0.108 0.000 0.991 259 G HN 1.171 nan 8.290 nan 0.000 0.660 260 G N 0.023 108.843 108.800 0.033 0.000 2.633 260 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.263 260 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.263 260 G C 0.888 175.854 174.900 0.110 0.000 1.310 260 G CA 0.973 46.090 45.100 0.029 0.000 0.914 260 G HN 1.520 nan 8.290 nan 0.000 0.569 261 E N -0.010 120.259 120.200 0.115 0.000 2.331 261 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 261 E C 2.266 178.940 176.600 0.123 0.000 1.008 261 E CA 1.041 57.560 56.400 0.199 0.000 0.843 261 E CB -0.079 29.705 29.700 0.139 0.000 0.761 261 E HN 0.382 nan 8.360 nan 0.000 0.507 262 N N 0.201 118.946 118.700 0.075 0.000 2.080 262 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 262 N C 1.677 177.329 175.510 0.236 0.000 1.036 262 N CA 1.482 54.559 53.050 0.046 0.000 0.846 262 N CB -0.304 38.115 38.487 -0.113 0.000 1.015 262 N HN 0.190 nan 8.380 nan 0.000 0.423 263 G N -1.628 107.338 108.800 0.276 0.000 3.042 263 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.212 263 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.212 263 G C 0.938 175.953 174.900 0.192 0.000 1.166 263 G CA -0.216 45.046 45.100 0.270 0.000 0.767 263 G HN 0.307 nan 8.290 nan 0.000 0.546 264 F N 1.308 121.262 119.950 0.007 0.000 2.416 264 F HA 0.217 4.744 4.527 -0.000 0.000 0.296 264 F C 1.836 177.553 175.800 -0.138 0.000 1.099 264 F CA 0.160 58.114 58.000 -0.078 0.000 1.427 264 F CB -0.050 38.908 39.000 -0.071 0.000 1.079 264 F HN 0.022 nan 8.300 nan 0.000 0.536 265 N N 0.500 119.063 118.700 -0.228 0.000 2.300 265 N HA -0.145 4.595 4.740 -0.000 0.000 0.179 265 N C 1.842 177.249 175.510 -0.172 0.000 1.016 265 N CA 0.843 53.709 53.050 -0.308 0.000 0.876 265 N CB -0.287 38.102 38.487 -0.162 0.000 0.979 265 N HN 0.505 nan 8.380 nan 0.000 0.432 266 Q N 0.323 120.096 119.800 -0.045 0.000 2.187 266 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 266 Q C 1.825 177.786 176.000 -0.064 0.000 0.957 266 Q CA 0.800 56.571 55.803 -0.052 0.000 0.857 266 Q CB 0.126 28.810 28.738 -0.090 0.000 0.929 266 Q HN 0.287 nan 8.270 nan 0.000 0.453 267 A N 1.075 123.871 122.820 -0.039 0.000 1.841 267 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 267 A C 1.898 179.459 177.584 -0.038 0.000 1.195 267 A CA 1.222 53.276 52.037 0.029 0.000 0.611 267 A CB -0.746 18.347 19.000 0.156 0.000 0.835 267 A HN 0.448 nan 8.150 nan 0.000 0.443 268 I N -0.287 120.109 120.570 -0.290 0.000 2.657 268 I HA -0.238 3.932 4.170 -0.000 0.000 0.261 268 I C 2.370 178.401 176.117 -0.143 0.000 1.212 268 I CA 1.142 62.242 61.300 -0.333 0.000 1.453 268 I CB -0.440 37.211 38.000 -0.582 0.000 1.092 268 I HN 0.486 nan 8.210 nan 0.000 0.452 269 E N 0.731 120.863 120.200 -0.114 0.000 2.021 269 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 269 E C 2.050 178.629 176.600 -0.035 0.000 0.980 269 E CA 0.908 57.264 56.400 -0.073 0.000 0.803 269 E CB -0.038 29.620 29.700 -0.070 0.000 0.766 269 E HN 0.299 nan 8.360 nan 0.000 0.449 270 L N 1.178 122.390 121.223 -0.020 0.000 2.549 270 L HA -0.102 4.238 4.340 -0.000 0.000 0.229 270 L C 2.165 179.046 176.870 0.018 0.000 1.158 270 L CA 0.741 55.579 54.840 -0.003 0.000 0.842 270 L CB -0.193 41.865 42.059 -0.001 0.000 0.952 270 L HN -0.017 nan 8.230 nan 0.000 0.452 271 S N -0.973 114.750 115.700 0.037 0.000 2.329 271 S HA -0.173 4.297 4.470 -0.000 0.000 0.215 271 S C 1.990 176.597 174.600 0.011 0.000 1.031 271 S CA 1.696 59.937 58.200 0.068 0.000 0.985 271 S CB -0.341 62.968 63.200 0.182 0.000 0.917 271 S HN 0.530 nan 8.310 nan 0.000 0.441 272 T N 2.107 116.653 114.554 -0.013 0.000 2.731 272 T HA -0.304 4.046 4.350 -0.000 0.000 0.263 272 T C 1.593 176.283 174.700 -0.016 0.000 1.033 272 T CA 1.998 64.079 62.100 -0.032 0.000 1.160 272 T CB -0.749 68.104 68.868 -0.025 0.000 0.849 272 T HN 0.472 nan 8.240 nan 0.000 0.469 273 E N 1.341 121.538 120.200 -0.006 0.000 2.012 273 E HA -0.159 4.191 4.350 -0.000 0.000 0.211 273 E C 1.802 178.404 176.600 0.002 0.000 1.029 273 E CA 1.914 58.314 56.400 -0.001 0.000 0.867 273 E CB -0.711 28.987 29.700 -0.003 0.000 0.790 273 E HN 0.368 nan 8.360 nan 0.000 0.482 274 V N 1.628 121.544 119.914 0.002 0.000 3.636 274 V HA -0.019 4.101 4.120 -0.000 0.000 0.279 274 V C 1.732 177.838 176.094 0.021 0.000 1.263 274 V CA 0.544 62.848 62.300 0.007 0.000 1.182 274 V CB -0.051 31.774 31.823 0.004 0.000 0.955 274 V HN 0.352 nan 8.190 nan 0.000 0.443 275 L N 0.863 122.084 121.223 -0.003 0.000 2.500 275 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 275 L C 2.177 179.043 176.870 -0.007 0.000 1.057 275 L CA 1.788 56.594 54.840 -0.056 0.000 0.854 275 L CB 0.232 42.175 42.059 -0.194 0.000 1.078 275 L HN 0.567 nan 8.230 nan 0.000 0.480 276 S N -2.103 113.608 115.700 0.019 0.000 2.556 276 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 276 S C 0.977 175.644 174.600 0.111 0.000 0.970 276 S CA -0.128 58.111 58.200 0.064 0.000 0.912 276 S CB -0.263 62.963 63.200 0.043 0.000 0.790 276 S HN 0.288 nan 8.310 nan 0.000 0.504 277 N N 1.166 119.933 118.700 0.112 0.000 2.376 277 N HA 0.317 5.057 4.740 -0.000 0.000 0.249 277 N C 0.767 176.384 175.510 0.178 0.000 1.140 277 N CA -0.049 53.094 53.050 0.157 0.000 0.870 277 N CB 0.152 38.690 38.487 0.085 0.000 1.124 277 N HN 0.207 nan 8.380 nan 0.000 0.505 278 V N -0.060 119.956 119.914 0.170 0.000 2.331 278 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 278 V C 2.222 178.390 176.094 0.125 0.000 1.034 278 V CA 1.113 63.504 62.300 0.151 0.000 1.027 278 V CB -0.326 31.610 31.823 0.187 0.000 0.667 278 V HN 0.296 nan 8.190 nan 0.000 0.457 279 K N -0.012 120.453 120.400 0.110 0.000 2.144 279 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 279 K C 1.947 178.593 176.600 0.077 0.000 1.047 279 K CA 2.183 58.502 56.287 0.054 0.000 0.927 279 K CB -0.486 32.029 32.500 0.026 0.000 0.716 279 K HN 0.460 nan 8.250 nan 0.000 0.454 280 F N -0.129 119.821 119.950 -0.001 0.000 2.128 280 F HA -0.068 4.459 4.527 -0.000 0.000 0.295 280 F C 1.940 177.726 175.800 -0.023 0.000 1.100 280 F CA 0.843 58.838 58.000 -0.009 0.000 1.260 280 F CB 0.059 39.062 39.000 0.005 0.000 1.009 280 F HN -0.018 nan 8.300 nan 0.000 0.476 281 I N -0.137 120.568 120.570 0.225 0.000 2.252 281 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 281 I C 2.079 178.225 176.117 0.048 0.000 1.102 281 I CA 1.368 62.720 61.300 0.086 0.000 1.385 281 I CB -0.474 37.554 38.000 0.047 0.000 1.064 281 I HN 0.264 nan 8.210 nan 0.000 0.414 282 Q N -0.037 119.787 119.800 0.040 0.000 2.378 282 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 282 Q C 1.895 177.875 176.000 -0.034 0.000 0.954 282 Q CA 0.696 56.493 55.803 -0.009 0.000 0.901 282 Q CB 0.172 28.898 28.738 -0.020 0.000 0.981 282 Q HN 0.512 nan 8.270 nan 0.000 0.483 283 E N 1.371 121.564 120.200 -0.012 0.000 2.046 283 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 283 E C 1.553 178.102 176.600 -0.085 0.000 0.982 283 E CA 0.843 57.205 56.400 -0.064 0.000 0.800 283 E CB 0.259 29.926 29.700 -0.055 0.000 0.756 283 E HN 0.155 nan 8.360 nan 0.000 0.449 284 K N 0.923 121.310 120.400 -0.022 0.000 2.063 284 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 284 K C 2.368 178.899 176.600 -0.114 0.000 1.048 284 K CA 1.513 57.760 56.287 -0.067 0.000 0.928 284 K CB -0.241 32.250 32.500 -0.015 0.000 0.713 284 K HN 0.074 nan 8.250 nan 0.000 0.442 285 K N 1.585 121.938 120.400 -0.077 0.000 2.103 285 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 285 K C 2.166 178.710 176.600 -0.094 0.000 1.048 285 K CA 1.257 57.498 56.287 -0.076 0.000 0.930 285 K CB -0.112 32.355 32.500 -0.054 0.000 0.716 285 K HN 0.083 nan 8.250 nan 0.000 0.444 286 L N 1.260 122.416 121.223 -0.112 0.000 2.068 286 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 286 L C 2.251 179.031 176.870 -0.151 0.000 1.076 286 L CA 1.083 55.852 54.840 -0.118 0.000 0.753 286 L CB -0.121 41.854 42.059 -0.139 0.000 0.910 286 L HN 0.186 nan 8.230 nan 0.000 0.439 287 I N -0.465 119.950 120.570 -0.258 0.000 2.179 287 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 287 I C 2.490 178.372 176.117 -0.392 0.000 1.088 287 I CA 1.348 62.414 61.300 -0.390 0.000 1.357 287 I CB -1.110 36.563 38.000 -0.545 0.000 1.051 287 I HN 0.436 nan 8.210 nan 0.000 0.409 288 G N 0.820 109.404 108.800 -0.361 0.000 2.476 288 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 288 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 288 G C 1.753 176.629 174.900 -0.040 0.000 1.164 288 G CA 1.115 46.080 45.100 -0.224 0.000 0.768 288 G HN 0.342 nan 8.290 nan 0.000 0.560 289 R N -0.663 119.818 120.500 -0.032 0.000 2.120 289 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 289 R C 2.293 178.633 176.300 0.067 0.000 1.123 289 R CA 1.607 57.713 56.100 0.010 0.000 0.975 289 R CB -0.507 29.789 30.300 -0.007 0.000 0.866 289 R HN 0.514 nan 8.270 nan 0.000 0.446 290 Y N -0.104 120.183 120.300 -0.023 0.000 2.314 290 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 290 Y C 1.445 177.440 175.900 0.159 0.000 1.129 290 Y CA 1.275 59.402 58.100 0.044 0.000 1.201 290 Y CB -0.273 38.185 38.460 -0.003 0.000 0.999 290 Y HN 0.012 nan 8.280 nan 0.000 0.541 291 F N 0.597 120.469 119.950 -0.131 0.000 2.293 291 F HA -0.206 4.321 4.527 0.000 0.000 0.300 291 F C 1.711 177.368 175.800 -0.238 0.000 1.086 291 F CA 0.641 58.513 58.000 -0.214 0.000 1.375 291 F CB 0.018 39.000 39.000 -0.029 0.000 1.045 291 F HN 0.135 nan 8.300 nan 0.000 0.516 292 D N -0.226 120.186 120.400 0.021 0.000 2.269 292 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 292 D C 1.454 177.675 176.300 -0.132 0.000 0.963 292 D CA 0.763 54.737 54.000 -0.043 0.000 0.864 292 D CB -0.345 40.447 40.800 -0.014 0.000 0.936 292 D HN 0.240 nan 8.370 nan 0.000 0.505 293 E N 0.197 120.276 120.200 -0.201 0.000 2.365 293 E HA 0.090 4.440 4.350 -0.000 0.000 0.188 293 E C 1.198 177.469 176.600 -0.549 0.000 1.102 293 E CA 0.082 56.324 56.400 -0.263 0.000 0.927 293 E CB 0.262 29.858 29.700 -0.172 0.000 1.073 293 E HN 0.492 nan 8.360 nan 0.000 0.467 294 I N -2.325 117.941 120.570 -0.506 0.000 4.983 294 I HA -0.002 4.168 4.170 -0.000 0.000 0.346 294 I C 1.286 177.227 176.117 -0.293 0.000 1.261 294 I CA 0.043 60.988 61.300 -0.592 0.000 1.406 294 I CB 0.411 38.019 38.000 -0.654 0.000 1.529 294 I HN -0.185 nan 8.210 nan 0.000 0.524 295 S N 1.351 116.935 115.700 -0.193 0.000 2.660 295 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 295 S C 0.577 175.121 174.600 -0.095 0.000 0.966 295 S CA 0.641 58.778 58.200 -0.105 0.000 0.940 295 S CB -0.280 62.887 63.200 -0.054 0.000 0.773 295 S HN 0.312 nan 8.310 nan 0.000 0.535 296 Q N 0.342 120.064 119.800 -0.130 0.000 2.372 296 Q HA 0.278 4.618 4.340 -0.000 0.000 0.273 296 Q C -0.528 175.427 176.000 -0.075 0.000 1.078 296 Q CA -0.570 55.179 55.803 -0.090 0.000 0.806 296 Q CB 1.511 30.201 28.738 -0.080 0.000 1.332 296 Q HN -0.070 nan 8.270 nan 0.000 0.435 297 D N 0.638 121.016 120.400 -0.038 0.000 2.384 297 D HA -0.105 4.535 4.640 -0.000 0.000 0.222 297 D C 1.415 177.717 176.300 0.003 0.000 0.976 297 D CA 1.489 55.480 54.000 -0.014 0.000 0.915 297 D CB 0.513 41.310 40.800 -0.005 0.000 0.896 297 D HN 0.695 nan 8.370 nan 0.000 0.523 298 T N -4.094 110.458 114.554 -0.003 0.000 3.499 298 T HA 0.407 4.757 4.350 -0.000 0.000 0.227 298 T C 1.160 175.890 174.700 0.050 0.000 0.946 298 T CA 0.252 62.369 62.100 0.028 0.000 1.368 298 T CB -0.208 68.676 68.868 0.027 0.000 1.227 298 T HN 0.114 nan 8.240 nan 0.000 0.398 299 G N 2.086 110.894 108.800 0.013 0.000 3.391 299 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.675 299 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.675 299 G C -0.729 174.306 174.900 0.225 0.000 0.899 299 G CA -0.452 44.672 45.100 0.041 0.000 0.755 299 G HN 0.661 nan 8.290 nan 0.000 0.475 300 K N 1.748 122.262 120.400 0.190 0.000 3.045 300 K HA 0.447 4.767 4.320 -0.000 0.000 0.214 300 K C 0.322 177.061 176.600 0.232 0.000 1.213 300 K CA -0.399 55.992 56.287 0.173 0.000 1.111 300 K CB 0.123 32.670 32.500 0.079 0.000 1.454 300 K HN 0.765 nan 8.250 nan 0.000 0.498 301 Y N -2.027 118.288 120.300 0.024 0.000 2.675 301 Y HA 0.790 5.340 4.550 -0.000 0.000 0.328 301 Y C -0.085 175.886 175.900 0.118 0.000 1.092 301 Y CA -1.657 56.480 58.100 0.063 0.000 1.190 301 Y CB 1.397 39.806 38.460 -0.085 0.000 1.350 301 Y HN 0.160 nan 8.280 nan 0.000 0.525 302 C N 0.872 120.200 119.300 0.048 0.000 3.276 302 C HA 0.749 5.209 4.460 -0.000 0.000 0.394 302 C C -1.393 173.711 174.990 0.189 0.000 1.065 302 C CA -1.249 57.680 59.018 -0.148 0.000 1.159 302 C CB -0.140 27.522 27.740 -0.129 0.000 1.527 302 C HN 1.240 nan 8.230 nan 0.000 0.571 303 F N 1.388 121.399 119.950 0.101 0.000 2.790 303 F HA 1.023 5.550 4.527 -0.000 0.000 0.337 303 F C 0.550 176.392 175.800 0.071 0.000 1.163 303 F CA -0.095 58.009 58.000 0.173 0.000 0.997 303 F CB 0.495 39.730 39.000 0.391 0.000 1.437 303 F HN 2.174 nan 8.300 nan 0.000 0.512 304 G N -0.095 108.898 108.800 0.322 0.000 2.880 304 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.617 304 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.617 304 G C 0.229 175.131 174.900 0.003 0.000 1.493 304 G CA -0.050 45.127 45.100 0.129 0.000 0.916 304 G HN 1.724 nan 8.290 nan 0.000 0.553 305 V N -1.699 118.189 119.914 -0.043 0.000 2.358 305 V HA -0.030 4.090 4.120 -0.000 0.000 0.246 305 V C 2.378 178.419 176.094 -0.089 0.000 1.047 305 V CA 2.662 64.894 62.300 -0.114 0.000 1.035 305 V CB -0.995 30.736 31.823 -0.153 0.000 0.658 305 V HN 0.936 nan 8.190 nan 0.000 0.452 306 E N 1.367 121.530 120.200 -0.061 0.000 1.995 306 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 306 E C 1.963 178.518 176.600 -0.075 0.000 1.016 306 E CA 2.088 58.456 56.400 -0.054 0.000 0.865 306 E CB -0.652 29.016 29.700 -0.053 0.000 0.797 306 E HN 0.556 nan 8.360 nan 0.000 0.491 307 D N -0.706 119.612 120.400 -0.137 0.000 2.204 307 D HA -0.209 4.431 4.640 -0.000 0.000 0.189 307 D C 2.017 178.259 176.300 -0.098 0.000 1.006 307 D CA 2.302 56.202 54.000 -0.166 0.000 0.855 307 D CB -0.869 39.732 40.800 -0.332 0.000 0.946 307 D HN 0.312 nan 8.370 nan 0.000 0.448 308 T N 1.019 115.531 114.554 -0.070 0.000 2.652 308 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 308 T C 2.315 177.009 174.700 -0.009 0.000 1.039 308 T CA 0.860 62.954 62.100 -0.009 0.000 1.153 308 T CB -0.492 68.407 68.868 0.052 0.000 0.863 308 T HN 0.127 nan 8.240 nan 0.000 0.428 309 L N 0.716 121.936 121.223 -0.004 0.000 2.012 309 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 309 L C 2.697 179.568 176.870 0.002 0.000 1.073 309 L CA 1.524 56.364 54.840 -0.001 0.000 0.748 309 L CB -0.487 41.566 42.059 -0.012 0.000 0.891 309 L HN 0.223 nan 8.230 nan 0.000 0.431 310 K N 0.251 120.653 120.400 0.004 0.000 2.103 310 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 310 K C 2.000 178.612 176.600 0.021 0.000 1.048 310 K CA 1.470 57.768 56.287 0.018 0.000 0.930 310 K CB -0.083 32.416 32.500 -0.002 0.000 0.716 310 K HN 0.283 nan 8.250 nan 0.000 0.444 311 A N 0.313 123.131 122.820 -0.004 0.000 1.975 311 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 311 A C 1.945 179.529 177.584 0.001 0.000 1.170 311 A CA 0.664 52.707 52.037 0.010 0.000 0.656 311 A CB -0.352 18.641 19.000 -0.011 0.000 0.821 311 A HN 0.319 nan 8.150 nan 0.000 0.449 312 L N -0.286 120.892 121.223 -0.075 0.000 2.109 312 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 312 L C 2.155 178.967 176.870 -0.096 0.000 1.086 312 L CA 1.583 56.286 54.840 -0.228 0.000 0.760 312 L CB -0.369 41.374 42.059 -0.527 0.000 0.910 312 L HN 0.278 nan 8.230 nan 0.000 0.437 313 E N -0.109 120.111 120.200 0.034 0.000 2.204 313 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 313 E C 1.362 178.112 176.600 0.249 0.000 0.990 313 E CA 1.481 58.052 56.400 0.285 0.000 0.821 313 E CB -0.253 29.568 29.700 0.200 0.000 0.750 313 E HN 0.644 nan 8.360 nan 0.000 0.477 314 M N -1.721 117.979 119.600 0.168 0.000 2.318 314 M HA 0.510 4.990 4.480 -0.000 0.000 0.214 314 M C 1.267 177.679 176.300 0.187 0.000 0.679 314 M CA -0.199 55.198 55.300 0.162 0.000 1.859 314 M CB -0.486 32.195 32.600 0.136 0.000 1.117 314 M HN -0.189 nan 8.290 nan 0.000 0.903 315 G N 0.042 108.991 108.800 0.249 0.000 2.590 315 G HA2 0.430 4.390 3.960 -0.000 0.000 0.276 315 G HA3 0.430 4.390 3.960 -0.000 0.000 0.276 315 G C -0.340 174.605 174.900 0.077 0.000 1.337 315 G CA -0.372 44.921 45.100 0.322 0.000 1.030 315 G HN 0.990 nan 8.290 nan 0.000 0.534 316 A N -1.071 121.687 122.820 -0.103 0.000 2.567 316 A HA 0.280 4.600 4.320 -0.000 0.000 0.263 316 A C 0.858 178.317 177.584 -0.208 0.000 1.030 316 A CA 0.734 52.645 52.037 -0.209 0.000 0.833 316 A CB -0.546 18.252 19.000 -0.336 0.000 0.924 316 A HN 1.730 nan 8.150 nan 0.000 0.518 317 V N 1.308 121.173 119.914 -0.082 0.000 2.759 317 V HA 0.253 4.373 4.120 -0.000 0.000 0.342 317 V C 0.944 177.024 176.094 -0.024 0.000 1.228 317 V CA 0.412 62.681 62.300 -0.051 0.000 1.302 317 V CB -0.678 31.127 31.823 -0.030 0.000 1.496 317 V HN 1.038 nan 8.190 nan 0.000 0.628 318 E N 1.814 121.990 120.200 -0.040 0.000 2.330 318 E HA -0.286 4.064 4.350 -0.000 0.000 0.239 318 E C 0.360 176.963 176.600 0.005 0.000 1.097 318 E CA 2.639 59.027 56.400 -0.020 0.000 1.031 318 E CB -0.024 29.659 29.700 -0.028 0.000 0.885 318 E HN 0.799 nan 8.360 nan 0.000 0.479 319 I N 1.234 121.812 120.570 0.013 0.000 2.362 319 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 319 I C -0.867 175.262 176.117 0.019 0.000 0.994 319 I CA -0.901 60.408 61.300 0.015 0.000 1.158 319 I CB 1.669 39.673 38.000 0.007 0.000 1.315 319 I HN 0.109 nan 8.210 nan 0.000 0.451 320 L N 8.869 130.104 121.223 0.021 0.000 2.277 320 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 320 L C -0.553 176.316 176.870 -0.002 0.000 1.028 320 L CA -0.032 54.831 54.840 0.038 0.000 0.835 320 L CB 0.519 42.619 42.059 0.069 0.000 1.215 320 L HN 0.380 nan 8.230 nan 0.000 0.425 321 I N 6.073 126.619 120.570 -0.039 0.000 2.312 321 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 321 I C -0.685 175.473 176.117 0.068 0.000 1.008 321 I CA -0.691 60.520 61.300 -0.148 0.000 1.226 321 I CB 1.342 39.042 38.000 -0.500 0.000 1.371 321 I HN 0.249 nan 8.210 nan 0.000 0.468 322 V N 6.015 125.956 119.914 0.046 0.000 2.789 322 V HA 0.269 4.389 4.120 -0.000 0.000 0.311 322 V C -0.780 175.391 176.094 0.128 0.000 1.073 322 V CA -0.960 61.420 62.300 0.134 0.000 0.921 322 V CB 2.130 33.960 31.823 0.012 0.000 1.009 322 V HN 0.550 nan 8.190 nan 0.000 0.426 323 Y N 2.915 123.270 120.300 0.091 0.000 2.335 323 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 323 Y C 1.655 177.481 175.900 -0.123 0.000 1.094 323 Y CA 0.058 58.169 58.100 0.018 0.000 1.253 323 Y CB 1.183 39.677 38.460 0.056 0.000 1.203 323 Y HN 0.932 nan 8.280 nan 0.000 0.508 324 E N 2.045 121.763 120.200 -0.804 0.000 2.331 324 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 324 E C -0.512 175.720 176.600 -0.612 0.000 1.008 324 E CA 1.102 56.987 56.400 -0.859 0.000 0.843 324 E CB -0.154 28.981 29.700 -0.941 0.000 0.761 324 E HN 0.506 nan 8.360 nan 0.000 0.507 325 N N 1.113 119.223 118.700 -0.984 0.000 2.841 325 N HA 0.270 5.010 4.740 -0.000 0.000 0.257 325 N C -1.356 174.127 175.510 -0.046 0.000 1.396 325 N CA -0.202 52.622 53.050 -0.377 0.000 0.823 325 N CB 1.064 39.408 38.487 -0.238 0.000 1.162 325 N HN 0.113 nan 8.380 nan 0.000 0.503 326 L N 0.709 121.932 121.223 0.001 0.000 2.265 326 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 326 L C 1.059 177.967 176.870 0.062 0.000 1.058 326 L CA -0.389 54.497 54.840 0.076 0.000 0.809 326 L CB 1.215 43.276 42.059 0.004 0.000 1.179 326 L HN 0.214 nan 8.230 nan 0.000 0.429 327 D N 3.527 123.973 120.400 0.077 0.000 2.400 327 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 327 D C 0.507 176.844 176.300 0.063 0.000 1.077 327 D CA 0.741 54.781 54.000 0.066 0.000 0.943 327 D CB 0.123 40.959 40.800 0.061 0.000 0.882 327 D HN 0.383 nan 8.370 nan 0.000 0.529 328 I N 0.661 121.260 120.570 0.049 0.000 2.385 328 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 328 I C 0.138 176.308 176.117 0.088 0.000 0.988 328 I CA -0.473 60.864 61.300 0.062 0.000 1.265 328 I CB 1.426 39.425 38.000 -0.002 0.000 1.388 328 I HN -0.284 nan 8.210 nan 0.000 0.480 329 M N 5.972 125.664 119.600 0.154 0.000 2.464 329 M HA 0.436 4.916 4.480 -0.000 0.000 0.308 329 M C -0.702 175.672 176.300 0.122 0.000 1.127 329 M CA -0.346 55.015 55.300 0.103 0.000 0.913 329 M CB 2.275 34.976 32.600 0.167 0.000 1.689 329 M HN 0.460 nan 8.290 nan 0.000 0.445 330 R N 2.700 123.129 120.500 -0.117 0.000 2.437 330 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 330 R C -1.881 174.151 176.300 -0.447 0.000 0.955 330 R CA -0.239 55.781 56.100 -0.133 0.000 0.851 330 R CB 0.952 31.267 30.300 0.024 0.000 1.161 330 R HN 0.720 nan 8.270 nan 0.000 0.446 345 Y N 2.873 123.214 120.300 0.069 0.000 2.409 345 Y HA 0.868 5.418 4.550 -0.000 0.000 0.343 345 Y C 0.076 176.012 175.900 0.060 0.000 0.973 345 Y CA -1.083 57.066 58.100 0.082 0.000 1.064 345 Y CB 2.202 40.680 38.460 0.030 0.000 1.207 345 Y HN 0.383 nan 8.280 nan 0.000 0.452 346 L N -0.797 120.561 121.223 0.225 0.000 2.469 346 L HA 0.907 5.247 4.340 -0.000 0.000 0.256 346 L C -0.192 176.746 176.870 0.113 0.000 1.006 346 L CA -1.093 53.824 54.840 0.127 0.000 0.832 346 L CB 2.137 44.234 42.059 0.065 0.000 1.421 346 L HN 0.630 nan 8.230 nan 0.000 0.410 347 T N -2.592 112.005 114.554 0.072 0.000 2.833 347 T HA 0.442 4.792 4.350 -0.000 0.000 0.312 347 T C -2.186 172.548 174.700 0.056 0.000 1.085 347 T CA -1.455 60.680 62.100 0.058 0.000 0.955 347 T CB -0.115 68.775 68.868 0.037 0.000 1.353 347 T HN 0.696 nan 8.240 nan 0.000 0.544 348 P HA 0.124 nan 4.420 nan 0.000 0.246 348 P C 0.220 177.535 177.300 0.026 0.000 1.675 348 P CA 0.188 63.311 63.100 0.039 0.000 0.908 348 P CB -0.755 30.966 31.700 0.035 0.000 1.890 349 E N -0.410 119.803 120.200 0.022 0.000 2.526 349 E HA 0.008 4.358 4.350 -0.000 0.000 0.208 349 E C 0.484 177.082 176.600 -0.003 0.000 0.997 349 E CA -0.359 56.046 56.400 0.008 0.000 0.961 349 E CB 0.073 29.778 29.700 0.007 0.000 1.030 349 E HN 0.388 nan 8.360 nan 0.000 0.483 372 M N 2.916 122.294 119.600 -0.369 0.000 2.253 372 M HA 0.581 5.061 4.480 -0.000 0.000 0.314 372 M C -2.941 173.296 176.300 -0.105 0.000 1.019 372 M CA -1.822 53.391 55.300 -0.146 0.000 0.932 372 M CB 1.903 34.480 32.600 -0.038 0.000 1.606 372 M HN 0.231 nan 8.290 nan 0.000 0.430 373 P HA -0.097 nan 4.420 nan 0.000 0.265 373 P C 0.537 177.899 177.300 0.103 0.000 1.187 373 P CA -0.085 63.038 63.100 0.039 0.000 0.766 373 P CB 0.468 32.203 31.700 0.059 0.000 0.820 374 L N 3.058 124.333 121.223 0.088 0.000 2.093 374 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 374 L C 1.704 178.663 176.870 0.149 0.000 1.085 374 L CA 1.903 56.808 54.840 0.108 0.000 0.755 374 L CB -0.728 41.282 42.059 -0.081 0.000 0.904 374 L HN 0.338 nan 8.230 nan 0.000 0.435 375 L N 0.485 121.753 121.223 0.074 0.000 2.201 375 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 375 L C 2.390 179.422 176.870 0.269 0.000 1.105 375 L CA 1.677 56.599 54.840 0.136 0.000 0.775 375 L CB -0.687 41.416 42.059 0.073 0.000 0.913 375 L HN 0.350 nan 8.230 nan 0.000 0.440 376 E N -2.119 118.234 120.200 0.254 0.000 2.158 376 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 376 E C 2.011 178.781 176.600 0.283 0.000 0.982 376 E CA 0.963 57.500 56.400 0.228 0.000 0.823 376 E CB -0.307 29.482 29.700 0.149 0.000 0.766 376 E HN 0.591 nan 8.360 nan 0.000 0.468 377 W N -0.330 121.086 121.300 0.195 0.000 2.481 377 W HA -0.006 4.654 4.660 -0.000 0.000 0.293 377 W C 1.407 178.110 176.519 0.307 0.000 1.201 377 W CA 0.509 57.991 57.345 0.228 0.000 1.328 377 W CB -0.279 29.329 29.460 0.247 0.000 1.112 377 W HN 0.011 nan 8.180 nan 0.000 0.546 378 F N 0.958 121.101 119.950 0.322 0.000 2.287 378 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 378 F C 2.315 178.132 175.800 0.029 0.000 1.069 378 F CA 1.763 59.855 58.000 0.152 0.000 1.372 378 F CB -0.965 38.134 39.000 0.166 0.000 1.056 378 F HN 0.023 nan 8.300 nan 0.000 0.523 379 A N -1.120 121.799 122.820 0.165 0.000 1.997 379 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 379 A C 1.835 179.488 177.584 0.116 0.000 1.178 379 A CA 0.504 52.573 52.037 0.054 0.000 0.698 379 A CB -0.296 18.752 19.000 0.080 0.000 0.842 379 A HN 0.198 nan 8.150 nan 0.000 0.458 380 N N 1.127 119.830 118.700 0.005 0.000 2.370 380 N HA -0.027 4.713 4.740 -0.000 0.000 0.198 380 N C -0.641 174.751 175.510 -0.196 0.000 1.156 380 N CA 0.779 53.795 53.050 -0.056 0.000 0.839 380 N CB 0.045 38.501 38.487 -0.053 0.000 0.989 380 N HN 0.746 nan 8.380 nan 0.000 0.468 381 N N -1.648 116.896 118.700 -0.260 0.000 2.537 381 N HA -0.073 4.667 4.740 -0.000 0.000 0.239 381 N C 0.308 175.681 175.510 -0.229 0.000 1.402 381 N CA -0.468 52.384 53.050 -0.331 0.000 1.311 381 N CB -1.228 36.947 38.487 -0.520 0.000 1.386 381 N HN 0.190 nan 8.380 nan 0.000 0.561 382 Y N -0.298 119.878 120.300 -0.208 0.000 2.337 382 Y HA 0.306 4.856 4.550 -0.000 0.000 0.293 382 Y C 1.697 177.575 175.900 -0.037 0.000 1.123 382 Y CA 0.462 58.490 58.100 -0.119 0.000 1.201 382 Y CB 0.015 38.415 38.460 -0.100 0.000 1.011 382 Y HN -0.124 nan 8.280 nan 0.000 0.545 383 K N 0.994 120.722 120.400 -1.119 0.000 2.097 383 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 383 K C 1.082 177.469 176.600 -0.355 0.000 1.049 383 K CA 0.960 56.782 56.287 -0.775 0.000 0.933 383 K CB -0.173 31.887 32.500 -0.734 0.000 0.717 383 K HN 0.308 nan 8.250 nan 0.000 0.442 384 K N 0.237 120.446 120.400 -0.318 0.000 2.878 384 K HA 0.005 4.325 4.320 -0.000 0.000 0.242 384 K C 0.544 176.889 176.600 -0.426 0.000 0.985 384 K CA 0.433 56.528 56.287 -0.320 0.000 1.168 384 K CB -0.153 32.137 32.500 -0.349 0.000 0.993 384 K HN 0.067 nan 8.250 nan 0.000 0.476 385 F N -1.633 118.212 119.950 -0.175 0.000 1.855 385 F HA 0.193 4.720 4.527 -0.000 0.000 0.228 385 F C 1.557 177.302 175.800 -0.091 0.000 1.236 385 F CA 0.049 57.981 58.000 -0.113 0.000 1.308 385 F CB 0.484 39.411 39.000 -0.121 0.000 1.877 385 F HN 0.039 nan 8.300 nan 0.000 0.272 386 G N -0.083 108.799 108.800 0.136 0.000 4.956 386 G HA2 0.571 4.531 3.960 -0.000 0.000 0.263 386 G HA3 0.571 4.531 3.960 -0.000 0.000 0.263 386 G C -0.224 174.678 174.900 0.004 0.000 0.958 386 G CA 0.436 45.561 45.100 0.043 0.000 0.749 386 G HN 0.879 nan 8.290 nan 0.000 0.356 387 A N -0.367 122.433 122.820 -0.033 0.000 6.702 387 A HA 0.365 4.685 4.320 -0.000 0.000 0.279 387 A C 0.782 178.425 177.584 0.099 0.000 2.141 387 A CA 0.584 52.592 52.037 -0.048 0.000 0.658 387 A CB -1.963 17.007 19.000 -0.050 0.000 1.332 387 A HN 2.113 nan 8.150 nan 0.000 0.388 388 T N -2.013 112.651 114.554 0.183 0.000 1.803 388 T HA 0.030 4.380 4.350 -0.000 0.000 0.613 388 T C -0.358 174.445 174.700 0.172 0.000 0.923 388 T CA 1.063 63.264 62.100 0.168 0.000 3.257 388 T CB -0.999 67.904 68.868 0.058 0.000 1.901 388 T HN 2.280 nan 8.240 nan 0.000 0.423 389 L N 3.294 124.567 121.223 0.083 0.000 2.581 389 L HA 0.396 4.736 4.340 -0.000 0.000 0.241 389 L C 0.046 176.799 176.870 -0.195 0.000 1.265 389 L CA -0.129 54.627 54.840 -0.139 0.000 0.954 389 L CB 0.783 42.544 42.059 -0.498 0.000 1.269 389 L HN 0.430 nan 8.230 nan 0.000 0.475 390 E N 2.744 122.864 120.200 -0.133 0.000 2.081 390 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 390 E C -0.199 176.275 176.600 -0.211 0.000 1.180 390 E CA -0.131 56.173 56.400 -0.160 0.000 0.926 390 E CB 0.347 29.967 29.700 -0.134 0.000 1.035 390 E HN 0.402 nan 8.360 nan 0.000 0.418 391 I N 2.205 122.617 120.570 -0.263 0.000 2.638 391 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 391 I C 0.649 176.582 176.117 -0.307 0.000 1.088 391 I CA -0.598 60.498 61.300 -0.338 0.000 1.397 391 I CB 0.388 38.050 38.000 -0.563 0.000 1.414 391 I HN 0.068 nan 8.210 nan 0.000 0.566 392 V N 0.364 120.118 119.914 -0.266 0.000 3.074 392 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 392 V C -0.121 175.900 176.094 -0.121 0.000 1.117 392 V CA -0.582 61.604 62.300 -0.189 0.000 1.014 392 V CB 1.623 33.336 31.823 -0.184 0.000 1.057 392 V HN 0.950 nan 8.190 nan 0.000 0.438 393 T N -1.429 113.076 114.554 -0.082 0.000 2.885 393 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 393 T C 0.582 175.368 174.700 0.144 0.000 1.019 393 T CA 0.173 62.262 62.100 -0.018 0.000 1.010 393 T CB 1.577 70.334 68.868 -0.185 0.000 1.022 393 T HN 0.971 nan 8.240 nan 0.000 0.466 394 D N 1.460 122.051 120.400 0.318 0.000 2.263 394 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 394 D C 1.332 177.708 176.300 0.126 0.000 0.971 394 D CA 0.730 54.854 54.000 0.206 0.000 0.867 394 D CB -0.007 40.909 40.800 0.193 0.000 0.929 394 D HN 0.394 nan 8.370 nan 0.000 0.492 395 K N 0.781 121.241 120.400 0.100 0.000 2.288 395 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 395 K C 0.911 177.667 176.600 0.259 0.000 1.048 395 K CA 0.289 56.661 56.287 0.142 0.000 0.956 395 K CB -0.310 32.258 32.500 0.115 0.000 0.746 395 K HN 0.363 nan 8.250 nan 0.000 0.461 396 S N 1.032 116.885 115.700 0.255 0.000 2.549 396 S HA 0.079 4.549 4.470 -0.000 0.000 0.279 396 S C 1.098 175.794 174.600 0.160 0.000 1.321 396 S CA -0.521 57.881 58.200 0.336 0.000 1.054 396 S CB 1.902 65.262 63.200 0.267 0.000 0.899 396 S HN 0.151 nan 8.310 nan 0.000 0.497 397 Q N 1.188 121.057 119.800 0.116 0.000 2.124 397 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 397 Q C 0.982 177.023 176.000 0.069 0.000 0.977 397 Q CA 1.467 57.320 55.803 0.083 0.000 0.850 397 Q CB -0.179 28.594 28.738 0.059 0.000 0.901 397 Q HN 0.894 nan 8.270 nan 0.000 0.429 398 E N -1.128 119.073 120.200 0.001 0.000 2.533 398 E HA -0.088 4.262 4.350 -0.000 0.000 0.203 398 E C 0.980 177.528 176.600 -0.086 0.000 1.101 398 E CA 0.684 56.998 56.400 -0.142 0.000 0.894 398 E CB -0.051 29.489 29.700 -0.266 0.000 0.843 398 E HN 0.492 nan 8.360 nan 0.000 0.552 399 G N -1.337 107.506 108.800 0.071 0.000 2.906 399 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.200 399 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.200 399 G C 1.330 176.341 174.900 0.185 0.000 1.101 399 G CA 0.280 45.468 45.100 0.147 0.000 0.760 399 G HN 0.265 nan 8.290 nan 0.000 0.694 400 S N 0.113 115.886 115.700 0.122 0.000 2.440 400 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 400 S C 2.213 176.869 174.600 0.094 0.000 1.010 400 S CA 1.944 60.184 58.200 0.067 0.000 0.972 400 S CB -0.222 63.014 63.200 0.059 0.000 0.774 400 S HN 0.482 nan 8.310 nan 0.000 0.501 401 Q N -0.576 119.350 119.800 0.209 0.000 1.969 401 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 401 Q C 1.844 178.088 176.000 0.405 0.000 0.978 401 Q CA 1.567 57.554 55.803 0.307 0.000 0.830 401 Q CB -0.414 28.628 28.738 0.508 0.000 0.896 401 Q HN 0.739 nan 8.270 nan 0.000 0.431 402 F N 0.818 121.025 119.950 0.427 0.000 2.287 402 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 402 F C 1.583 177.498 175.800 0.191 0.000 1.069 402 F CA 0.880 59.126 58.000 0.409 0.000 1.372 402 F CB 0.252 39.390 39.000 0.230 0.000 1.056 402 F HN -0.143 nan 8.300 nan 0.000 0.523 403 V N -0.299 119.568 119.914 -0.079 0.000 2.403 403 V HA -0.119 4.001 4.120 -0.000 0.000 0.239 403 V C 2.078 178.013 176.094 -0.265 0.000 1.041 403 V CA 1.466 63.551 62.300 -0.360 0.000 1.051 403 V CB -0.610 30.846 31.823 -0.611 0.000 0.704 403 V HN 0.096 nan 8.190 nan 0.000 0.472 404 K N 0.340 120.640 120.400 -0.166 0.000 2.525 404 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 404 K C 1.321 177.831 176.600 -0.151 0.000 1.029 404 K CA 0.833 57.035 56.287 -0.141 0.000 1.029 404 K CB 0.095 32.538 32.500 -0.095 0.000 0.814 404 K HN 0.543 nan 8.250 nan 0.000 0.503 405 G N -0.991 107.711 108.800 -0.164 0.000 3.581 405 G HA2 0.134 4.094 3.960 -0.000 0.000 0.248 405 G HA3 0.134 4.094 3.960 -0.000 0.000 0.248 405 G C 0.272 174.766 174.900 -0.675 0.000 1.037 405 G CA -0.254 44.646 45.100 -0.333 0.000 0.902 405 G HN 0.204 nan 8.290 nan 0.000 0.512 406 F N -0.277 119.492 119.950 -0.301 0.000 2.936 406 F HA 0.357 4.884 4.527 -0.000 0.000 0.334 406 F C 1.697 177.305 175.800 -0.320 0.000 1.170 406 F CA 0.232 58.016 58.000 -0.360 0.000 1.104 406 F CB 1.495 40.306 39.000 -0.314 0.000 1.216 406 F HN 0.189 nan 8.300 nan 0.000 0.518 407 G N 0.295 108.981 108.800 -0.190 0.000 2.304 407 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.252 407 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.252 407 G C 1.120 175.871 174.900 -0.248 0.000 1.014 407 G CA 0.186 45.187 45.100 -0.165 0.000 0.619 407 G HN 1.388 nan 8.290 nan 0.000 0.525 408 G N -0.643 107.860 108.800 -0.495 0.000 2.255 408 G HA2 0.108 4.068 3.960 -0.000 0.000 0.239 408 G HA3 0.108 4.068 3.960 -0.000 0.000 0.239 408 G C 0.108 174.870 174.900 -0.231 0.000 1.083 408 G CA 0.577 45.360 45.100 -0.529 0.000 0.826 408 G HN 2.104 nan 8.290 nan 0.000 0.493 409 I N 0.004 120.414 120.570 -0.268 0.000 2.662 409 I HA 0.520 4.690 4.170 -0.000 0.000 0.258 409 I C 0.548 176.755 176.117 0.151 0.000 1.489 409 I CA 0.064 61.383 61.300 0.031 0.000 0.931 409 I CB -0.130 37.828 38.000 -0.069 0.000 1.436 409 I HN 0.352 nan 8.210 nan 0.000 0.512 410 G N 2.999 112.026 108.800 0.379 0.000 2.695 410 G HA2 0.894 4.854 3.960 -0.000 0.000 0.213 410 G HA3 0.894 4.854 3.960 -0.000 0.000 0.213 410 G C -0.194 174.815 174.900 0.183 0.000 1.406 410 G CA -0.376 44.910 45.100 0.310 0.000 1.049 410 G HN 0.846 nan 8.290 nan 0.000 0.573 411 G N -1.631 107.287 108.800 0.197 0.000 2.404 411 G HA2 0.431 4.391 3.960 -0.000 0.000 0.298 411 G HA3 0.431 4.391 3.960 -0.000 0.000 0.298 411 G C -1.578 173.522 174.900 0.334 0.000 1.577 411 G CA -0.809 44.400 45.100 0.181 0.000 0.847 411 G HN 0.588 nan 8.290 nan 0.000 0.598 412 I N 2.066 122.762 120.570 0.211 0.000 2.382 412 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 412 I C 0.321 176.484 176.117 0.077 0.000 1.007 412 I CA -0.611 60.806 61.300 0.194 0.000 1.142 412 I CB 1.271 39.367 38.000 0.161 0.000 1.289 412 I HN 0.321 nan 8.210 nan 0.000 0.453 413 L N 5.129 126.383 121.223 0.052 0.000 2.770 413 L HA 0.567 4.907 4.340 -0.000 0.000 0.229 413 L C 1.274 178.087 176.870 -0.096 0.000 1.173 413 L CA -0.665 54.142 54.840 -0.054 0.000 0.871 413 L CB 0.358 42.381 42.059 -0.060 0.000 1.682 413 L HN 0.488 nan 8.230 nan 0.000 0.523 414 R N -1.790 118.561 120.500 -0.249 0.000 2.276 414 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 414 R C -0.685 175.551 176.300 -0.106 0.000 0.908 414 R CA -0.048 55.933 56.100 -0.198 0.000 1.083 414 R CB 0.565 30.718 30.300 -0.245 0.000 1.182 414 R HN 0.611 nan 8.270 nan 0.000 0.608 415 Y N -1.432 118.891 120.300 0.038 0.000 2.587 415 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 415 Y C -0.353 175.568 175.900 0.035 0.000 1.065 415 Y CA -2.306 55.814 58.100 0.033 0.000 1.126 415 Y CB 0.239 38.714 38.460 0.025 0.000 1.279 415 Y HN -0.360 nan 8.280 nan 0.000 0.489 416 R N 1.537 122.190 120.500 0.256 0.000 2.637 416 R HA 0.144 4.484 4.340 -0.000 0.000 0.331 416 R C -1.293 175.094 176.300 0.146 0.000 1.166 416 R CA -0.134 56.061 56.100 0.157 0.000 0.993 416 R CB -1.192 29.168 30.300 0.101 0.000 1.012 416 R HN 0.666 nan 8.270 nan 0.000 0.461 417 V N 5.418 125.410 119.914 0.130 0.000 2.267 417 V HA 0.011 4.131 4.120 -0.000 0.000 0.254 417 V C 0.827 176.923 176.094 0.002 0.000 1.144 417 V CA -0.642 61.706 62.300 0.079 0.000 0.992 417 V CB 0.421 32.287 31.823 0.071 0.000 1.199 417 V HN 0.581 nan 8.190 nan 0.000 0.493 418 D N 0.000 120.404 120.400 0.007 0.000 6.856 418 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 418 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 418 D CB 0.000 40.803 40.800 0.004 0.000 0.688 418 D HN 0.000 nan 8.370 nan 0.000 0.683