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 1eba_1_B DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA ARGPEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWcSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLAXXSGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGNGXXSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL T 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 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.668 176.600 0.113 0.000 0.988 10 K CA 0.000 56.326 56.287 0.065 0.000 0.838 10 K CB 0.000 32.529 32.500 0.048 0.000 1.064 11 F N 2.688 122.633 119.950 -0.009 0.000 2.186 11 F HA 0.040 4.589 4.527 0.036 0.000 0.299 11 F C 1.775 177.571 175.800 -0.007 0.000 1.090 11 F CA 2.072 60.067 58.000 -0.008 0.000 1.307 11 F CB -0.033 38.961 39.000 -0.010 0.000 1.019 11 F HN 0.230 nan 8.300 nan 0.000 0.489 12 E N 0.112 120.193 120.200 -0.198 0.000 2.153 12 E HA -0.158 4.214 4.350 0.036 0.000 0.194 12 E C 2.109 178.587 176.600 -0.202 0.000 0.988 12 E CA 1.690 57.916 56.400 -0.289 0.000 0.811 12 E CB -0.266 29.358 29.700 -0.126 0.000 0.746 12 E HN 0.406 nan 8.360 nan 0.000 0.466 13 S N 0.444 116.084 115.700 -0.100 0.000 2.355 13 S HA -0.112 4.379 4.470 0.036 0.000 0.222 13 S C 1.743 176.306 174.600 -0.062 0.000 1.031 13 S CA 1.204 59.367 58.200 -0.063 0.000 0.993 13 S CB -0.206 62.980 63.200 -0.023 0.000 0.859 13 S HN 0.257 nan 8.310 nan 0.000 0.453 14 K N 1.505 121.883 120.400 -0.036 0.000 2.148 14 K HA 0.098 4.439 4.320 0.036 0.000 0.204 14 K C 2.407 178.973 176.600 -0.056 0.000 1.050 14 K CA 0.935 57.219 56.287 -0.005 0.000 0.942 14 K CB -0.341 32.210 32.500 0.086 0.000 0.724 14 K HN 0.348 nan 8.250 nan 0.000 0.446 15 A N 1.892 124.603 122.820 -0.182 0.000 1.877 15 A HA -0.129 4.212 4.320 0.036 0.000 0.216 15 A C 2.422 179.931 177.584 -0.126 0.000 1.186 15 A CA 1.928 53.832 52.037 -0.222 0.000 0.620 15 A CB -0.632 18.098 19.000 -0.449 0.000 0.822 15 A HN 0.314 nan 8.150 nan 0.000 0.443 16 A N -1.122 121.627 122.820 -0.117 0.000 2.070 16 A HA 0.043 4.385 4.320 0.036 0.000 0.220 16 A C 1.965 179.521 177.584 -0.048 0.000 1.159 16 A CA 1.545 53.536 52.037 -0.077 0.000 0.656 16 A CB -0.430 18.524 19.000 -0.076 0.000 0.800 16 A HN 0.392 nan 8.150 nan 0.000 0.453 17 L N -1.297 119.902 121.223 -0.041 0.000 2.109 17 L HA -0.057 4.304 4.340 0.036 0.000 0.207 17 L C 2.263 179.127 176.870 -0.010 0.000 1.086 17 L CA 1.145 55.973 54.840 -0.020 0.000 0.760 17 L CB -0.628 41.423 42.059 -0.012 0.000 0.910 17 L HN 0.277 nan 8.230 nan 0.000 0.437 18 L N -0.564 120.652 121.223 -0.013 0.000 2.034 18 L HA 0.191 4.552 4.340 0.036 0.000 0.203 18 L C 1.343 178.212 176.870 -0.002 0.000 1.074 18 L CA 0.895 55.734 54.840 -0.001 0.000 0.748 18 L CB -1.250 40.813 42.059 0.006 0.000 0.905 18 L HN 0.108 nan 8.230 nan 0.000 0.439 19 A N 0.696 123.507 122.820 -0.014 0.000 2.602 19 A HA 0.171 4.512 4.320 0.036 0.000 0.257 19 A C 0.869 178.454 177.584 0.002 0.000 0.973 19 A CA 0.361 52.392 52.037 -0.010 0.000 0.862 19 A CB -0.935 18.051 19.000 -0.024 0.000 0.855 19 A HN 0.475 nan 8.150 nan 0.000 0.492 20 A N 3.385 126.211 122.820 0.009 0.000 2.586 20 A HA 0.368 4.709 4.320 0.036 0.000 0.231 20 A C 1.060 178.656 177.584 0.021 0.000 1.055 20 A CA 0.732 52.779 52.037 0.017 0.000 0.756 20 A CB -0.002 19.009 19.000 0.019 0.000 0.988 20 A HN 1.342 nan 8.150 nan 0.000 0.509 21 R N 1.319 121.836 120.500 0.028 0.000 2.896 21 R HA 0.617 4.978 4.340 0.036 0.000 0.258 21 R C 0.377 176.700 176.300 0.039 0.000 1.240 21 R CA 0.096 56.219 56.100 0.037 0.000 1.109 21 R CB 0.206 30.534 30.300 0.047 0.000 1.081 21 R HN 1.141 nan 8.270 nan 0.000 0.562 22 G N -0.469 108.361 108.800 0.050 0.000 2.703 22 G HA2 0.431 4.412 3.960 0.036 0.000 0.294 22 G HA3 0.431 4.412 3.960 0.036 0.000 0.294 22 G C -2.807 172.134 174.900 0.067 0.000 1.451 22 G CA -1.488 43.643 45.100 0.051 0.000 0.869 22 G HN 0.499 nan 8.290 nan 0.000 0.516 23 P HA 0.121 nan 4.420 nan 0.000 0.264 23 P C 0.386 177.753 177.300 0.113 0.000 1.173 23 P CA 0.144 63.296 63.100 0.086 0.000 0.761 23 P CB 0.393 32.138 31.700 0.075 0.000 0.794 24 E N 2.534 122.829 120.200 0.158 0.000 2.452 24 E HA 0.076 4.447 4.350 0.036 0.000 0.261 24 E C -0.384 176.348 176.600 0.220 0.000 0.987 24 E CA -0.357 56.183 56.400 0.234 0.000 0.926 24 E CB 0.233 30.123 29.700 0.317 0.000 0.934 24 E HN 0.538 nan 8.360 nan 0.000 0.452 25 E N 2.947 123.204 120.200 0.094 0.000 2.363 25 E HA 0.229 4.601 4.350 0.036 0.000 0.281 25 E C -0.954 175.382 176.600 -0.439 0.000 0.953 25 E CA -1.014 55.295 56.400 -0.153 0.000 0.778 25 E CB 1.001 30.665 29.700 -0.060 0.000 1.220 25 E HN 0.439 nan 8.360 nan 0.000 0.431 26 L N 3.969 124.711 121.223 -0.801 0.000 2.418 26 L HA 0.334 4.695 4.340 0.036 0.000 0.274 26 L C -1.158 175.474 176.870 -0.397 0.000 1.135 26 L CA 0.085 54.532 54.840 -0.655 0.000 0.870 26 L CB -0.019 41.665 42.059 -0.624 0.000 1.154 26 L HN 0.650 nan 8.230 nan 0.000 0.462 27 L N 5.528 126.428 121.223 -0.538 0.000 2.362 27 L HA 0.498 4.860 4.340 0.036 0.000 0.275 27 L C -0.662 175.894 176.870 -0.524 0.000 0.998 27 L CA -0.559 53.945 54.840 -0.559 0.000 0.820 27 L CB 2.080 43.684 42.059 -0.758 0.000 1.270 27 L HN 0.590 nan 8.230 nan 0.000 0.415 28 c N 2.753 121.260 118.600 -0.155 0.000 2.707 28 c HA 0.869 5.460 4.570 0.036 0.000 0.313 28 c C -0.611 173.591 174.090 0.186 0.000 1.209 28 c CA -0.875 55.447 56.329 -0.012 0.000 1.635 28 c CB 1.470 43.986 42.510 0.009 0.000 2.206 28 c HN 0.707 nan 8.230 nan 0.000 0.485 29 F N -0.371 119.617 119.950 0.063 0.000 2.688 29 F HA 0.688 5.236 4.527 0.036 0.000 0.308 29 F C -0.850 174.985 175.800 0.058 0.000 1.117 29 F CA -0.522 57.533 58.000 0.091 0.000 0.976 29 F CB 1.124 40.172 39.000 0.080 0.000 1.291 29 F HN 0.475 nan 8.300 nan 0.000 0.439 30 T N 1.368 116.026 114.554 0.173 0.000 2.829 30 T HA 0.415 4.786 4.350 0.036 0.000 0.280 30 T C -0.003 174.810 174.700 0.188 0.000 0.999 30 T CA -0.183 61.944 62.100 0.046 0.000 0.983 30 T CB 1.690 70.559 68.868 0.003 0.000 0.968 30 T HN 0.910 nan 8.240 nan 0.000 0.446 31 E N 2.478 122.756 120.200 0.130 0.000 2.057 31 E HA 0.142 4.513 4.350 0.036 0.000 0.191 31 E C 1.381 178.003 176.600 0.037 0.000 0.959 31 E CA 0.210 56.693 56.400 0.138 0.000 0.828 31 E CB 0.288 30.074 29.700 0.143 0.000 0.800 31 E HN 0.541 nan 8.360 nan 0.000 0.460 32 R N 0.649 121.153 120.500 0.007 0.000 2.507 32 R HA 0.279 4.640 4.340 0.036 0.000 0.298 32 R C 0.498 176.773 176.300 -0.042 0.000 0.999 32 R CA -0.011 56.077 56.100 -0.020 0.000 1.082 32 R CB 0.477 30.771 30.300 -0.010 0.000 1.246 32 R HN 0.162 nan 8.270 nan 0.000 0.553 33 L N 1.260 122.454 121.223 -0.048 0.000 4.696 33 L HA -0.275 4.086 4.340 0.036 0.000 0.425 33 L C -0.092 176.752 176.870 -0.044 0.000 1.115 33 L CA 1.691 56.495 54.840 -0.060 0.000 0.996 33 L CB -0.948 41.056 42.059 -0.092 0.000 2.077 33 L HN 0.503 nan 8.230 nan 0.000 0.792 34 E N -0.269 119.909 120.200 -0.037 0.000 4.230 34 E HA 0.362 4.733 4.350 0.036 0.000 0.218 34 E C -0.755 175.823 176.600 -0.036 0.000 1.140 34 E CA -0.323 56.058 56.400 -0.032 0.000 1.405 34 E CB 0.646 30.336 29.700 -0.017 0.000 1.193 34 E HN 0.351 nan 8.360 nan 0.000 0.423 35 D N 0.517 120.885 120.400 -0.053 0.000 2.720 35 D HA 0.386 5.047 4.640 0.036 0.000 0.239 35 D C -1.385 174.849 176.300 -0.110 0.000 1.218 35 D CA -0.572 53.385 54.000 -0.072 0.000 0.748 35 D CB 1.376 42.137 40.800 -0.065 0.000 1.387 35 D HN 0.192 nan 8.370 nan 0.000 0.438 36 L N 0.434 121.573 121.223 -0.141 0.000 2.513 36 L HA 0.689 5.050 4.340 0.036 0.000 0.261 36 L C -1.952 174.789 176.870 -0.215 0.000 0.945 36 L CA -0.381 54.347 54.840 -0.187 0.000 0.848 36 L CB 2.023 43.999 42.059 -0.138 0.000 1.334 36 L HN 0.489 nan 8.230 nan 0.000 0.407 37 V N 3.143 122.851 119.914 -0.345 0.000 2.823 37 V HA 0.746 4.887 4.120 0.036 0.000 0.312 37 V C -0.726 175.303 176.094 -0.108 0.000 1.072 37 V CA -0.508 61.645 62.300 -0.246 0.000 0.937 37 V CB 1.956 33.514 31.823 -0.441 0.000 1.013 37 V HN 0.937 nan 8.190 nan 0.000 0.430 38 c N 3.583 122.228 118.600 0.075 0.000 3.090 38 c HA 0.992 5.584 4.570 0.036 0.000 0.305 38 c C -0.803 173.453 174.090 0.276 0.000 1.292 38 c CA -0.903 55.474 56.329 0.079 0.000 1.482 38 c CB 1.338 43.904 42.510 0.093 0.000 1.897 38 c HN 0.983 nan 8.230 nan 0.000 0.469 39 F N -0.489 119.563 119.950 0.170 0.000 2.944 39 F HA 0.793 5.342 4.527 0.038 0.000 0.324 39 F C -1.748 174.288 175.800 0.392 0.000 1.151 39 F CA -1.329 56.826 58.000 0.259 0.000 0.883 39 F CB 0.362 39.462 39.000 0.167 0.000 1.341 39 F HN 0.818 nan 8.300 nan 0.000 0.456 40 W N 0.020 121.544 121.300 0.374 0.000 3.146 40 W HA 0.813 5.497 4.660 0.041 0.000 0.319 40 W C -2.361 174.384 176.519 0.378 0.000 1.258 40 W CA -0.894 56.595 57.345 0.240 0.000 1.189 40 W CB 1.249 30.749 29.460 0.067 0.000 1.412 40 W HN 0.787 nan 8.180 nan 0.000 0.567 41 E N 1.488 121.936 120.200 0.413 0.000 2.263 41 E HA 0.581 4.953 4.350 0.036 0.000 0.264 41 E C -0.801 176.009 176.600 0.349 0.000 0.923 41 E CA -1.083 55.466 56.400 0.249 0.000 0.802 41 E CB 2.767 32.587 29.700 0.200 0.000 1.228 41 E HN 0.533 nan 8.360 nan 0.000 0.417 42 E N -0.510 119.858 120.200 0.280 0.000 2.429 42 E HA 0.580 4.952 4.350 0.036 0.000 0.280 42 E C -1.445 175.288 176.600 0.221 0.000 1.068 42 E CA -1.269 55.309 56.400 0.296 0.000 0.837 42 E CB 0.664 30.599 29.700 0.392 0.000 1.357 42 E HN 0.445 nan 8.360 nan 0.000 0.455 43 A N 0.737 123.672 122.820 0.191 0.000 2.545 43 A HA 0.438 4.779 4.320 0.036 0.000 0.253 43 A C 0.557 178.238 177.584 0.161 0.000 1.074 43 A CA 0.406 52.531 52.037 0.146 0.000 0.760 43 A CB -0.342 18.732 19.000 0.123 0.000 1.005 43 A HN 0.720 nan 8.150 nan 0.000 0.506 44 A N 4.185 127.078 122.820 0.122 0.000 2.899 44 A HA 0.460 4.801 4.320 0.036 0.000 0.287 44 A C 0.959 178.604 177.584 0.101 0.000 1.715 44 A CA 0.371 52.475 52.037 0.112 0.000 1.393 44 A CB -1.102 17.934 19.000 0.060 0.000 1.070 44 A HN 1.575 nan 8.150 nan 0.000 0.587 45 S N 1.841 117.617 115.700 0.126 0.000 2.537 45 S HA 0.628 5.120 4.470 0.036 0.000 0.275 45 S C 0.404 175.058 174.600 0.090 0.000 1.272 45 S CA -0.158 58.101 58.200 0.098 0.000 1.050 45 S CB 1.314 64.576 63.200 0.102 0.000 0.961 45 S HN 1.478 nan 8.310 nan 0.000 0.496 46 A N 2.733 125.591 122.820 0.063 0.000 2.546 46 A HA 0.543 4.885 4.320 0.036 0.000 0.243 46 A C 1.449 179.065 177.584 0.053 0.000 1.063 46 A CA 0.330 52.398 52.037 0.052 0.000 0.757 46 A CB -1.113 17.908 19.000 0.036 0.000 0.991 46 A HN 2.315 nan 8.150 nan 0.000 0.503 47 G N 0.888 109.720 108.800 0.054 0.000 2.792 47 G HA2 -0.073 3.908 3.960 0.036 0.000 0.201 47 G HA3 -0.073 3.908 3.960 0.036 0.000 0.201 47 G C 0.637 175.577 174.900 0.066 0.000 1.322 47 G CA 0.314 45.442 45.100 0.047 0.000 0.910 47 G HN 2.231 nan 8.290 nan 0.000 0.535 48 V N 0.944 120.923 119.914 0.108 0.000 3.332 48 V HA 0.631 4.772 4.120 0.036 0.000 0.305 48 V C 0.937 177.169 176.094 0.231 0.000 1.114 48 V CA 1.151 63.553 62.300 0.171 0.000 1.194 48 V CB 0.961 32.959 31.823 0.291 0.000 1.027 48 V HN 2.203 nan 8.190 nan 0.000 0.492 49 G N 1.417 110.409 108.800 0.320 0.000 2.489 49 G HA2 0.525 4.507 3.960 0.036 0.000 0.305 49 G HA3 0.525 4.507 3.960 0.036 0.000 0.305 49 G C -2.811 172.371 174.900 0.471 0.000 1.311 49 G CA -0.126 45.166 45.100 0.320 0.000 0.813 49 G HN 0.439 nan 8.290 nan 0.000 0.480 50 P HA 0.002 nan 4.420 nan 0.000 0.218 50 P C 1.981 179.413 177.300 0.221 0.000 1.148 50 P CA 1.833 65.109 63.100 0.293 0.000 0.822 50 P CB 0.103 31.841 31.700 0.064 0.000 0.784 51 G N -0.443 108.432 108.800 0.126 0.000 2.448 51 G HA2 -0.236 3.746 3.960 0.036 0.000 0.219 51 G HA3 -0.236 3.746 3.960 0.036 0.000 0.219 51 G C 1.201 176.119 174.900 0.029 0.000 1.127 51 G CA 0.595 45.735 45.100 0.066 0.000 0.766 51 G HN 0.294 nan 8.290 nan 0.000 0.552 52 N N -0.925 117.769 118.700 -0.010 0.000 2.461 52 N HA 0.151 4.912 4.740 0.036 0.000 0.188 52 N C -0.781 174.480 175.510 -0.416 0.000 1.134 52 N CA 0.311 53.215 53.050 -0.242 0.000 0.878 52 N CB 0.125 38.384 38.487 -0.379 0.000 0.972 52 N HN 0.393 nan 8.380 nan 0.000 0.456 53 Y N -1.277 119.064 120.300 0.069 0.000 2.512 53 Y HA 0.458 5.029 4.550 0.034 0.000 0.348 53 Y C -0.265 175.710 175.900 0.125 0.000 0.990 53 Y CA -1.437 56.718 58.100 0.092 0.000 1.033 53 Y CB 1.820 40.375 38.460 0.159 0.000 1.259 53 Y HN -0.324 nan 8.280 nan 0.000 0.461 54 S N 3.090 118.964 115.700 0.291 0.000 2.474 54 S HA 0.579 5.070 4.470 0.036 0.000 0.321 54 S C -1.640 173.110 174.600 0.251 0.000 1.080 54 S CA -0.377 57.940 58.200 0.196 0.000 1.106 54 S CB -0.060 63.174 63.200 0.056 0.000 0.984 54 S HN 0.491 nan 8.310 nan 0.000 0.464 55 F N 5.578 125.625 119.950 0.161 0.000 2.500 55 F HA 0.604 5.158 4.527 0.045 0.000 0.349 55 F C -0.246 175.687 175.800 0.222 0.000 1.127 55 F CA -0.264 57.856 58.000 0.199 0.000 0.998 55 F CB 1.226 40.399 39.000 0.289 0.000 1.237 55 F HN 0.582 nan 8.300 nan 0.000 0.439 56 S N 4.905 120.466 115.700 -0.230 0.000 2.568 56 S HA 0.808 5.299 4.470 0.036 0.000 0.293 56 S C -1.268 173.409 174.600 0.128 0.000 1.089 56 S CA -0.614 57.575 58.200 -0.017 0.000 0.945 56 S CB 1.933 65.114 63.200 -0.031 0.000 1.077 56 S HN 0.666 nan 8.310 nan 0.000 0.485 57 Y N -0.947 119.487 120.300 0.223 0.000 2.633 57 Y HA 0.800 5.371 4.550 0.035 0.000 0.339 57 Y C -0.598 175.223 175.900 -0.131 0.000 1.045 57 Y CA -1.143 57.023 58.100 0.109 0.000 1.098 57 Y CB 1.382 39.856 38.460 0.023 0.000 1.296 57 Y HN 0.826 nan 8.280 nan 0.000 0.494 58 Q N 2.169 121.746 119.800 -0.372 0.000 2.275 58 Q HA 0.453 4.815 4.340 0.036 0.000 0.258 58 Q C -2.177 173.603 176.000 -0.367 0.000 0.960 58 Q CA -0.492 54.880 55.803 -0.718 0.000 0.801 58 Q CB 1.836 29.487 28.738 -1.812 0.000 1.302 58 Q HN 0.952 nan 8.270 nan 0.000 0.433 59 L N 3.501 124.602 121.223 -0.204 0.000 2.350 59 L HA 0.302 4.663 4.340 0.036 0.000 0.275 59 L C 0.658 177.419 176.870 -0.182 0.000 1.099 59 L CA -0.468 54.288 54.840 -0.140 0.000 0.808 59 L CB 0.998 43.023 42.059 -0.057 0.000 1.149 59 L HN 0.709 nan 8.230 nan 0.000 0.442 60 E N 1.368 121.476 120.200 -0.152 0.000 2.436 60 E HA -0.097 4.275 4.350 0.036 0.000 0.262 60 E C -0.576 175.964 176.600 -0.100 0.000 1.063 60 E CA -0.451 55.872 56.400 -0.129 0.000 0.944 60 E CB 0.244 29.889 29.700 -0.092 0.000 0.950 60 E HN 0.588 nan 8.360 nan 0.000 0.444 61 D N 0.857 121.204 120.400 -0.088 0.000 2.811 61 D HA -0.192 4.469 4.640 0.036 0.000 0.231 61 D C -0.772 175.489 176.300 -0.065 0.000 1.157 61 D CA 1.515 55.478 54.000 -0.062 0.000 0.716 61 D CB -0.874 39.903 40.800 -0.040 0.000 1.077 61 D HN 0.621 nan 8.370 nan 0.000 0.428 62 E N -0.825 119.315 120.200 -0.101 0.000 2.429 62 E HA 0.433 4.805 4.350 0.036 0.000 0.276 62 E C -2.486 174.032 176.600 -0.137 0.000 0.953 62 E CA -1.625 54.718 56.400 -0.096 0.000 0.787 62 E CB 2.758 32.407 29.700 -0.085 0.000 1.307 62 E HN -0.092 nan 8.360 nan 0.000 0.458 63 P HA 0.136 nan 4.420 nan 0.000 0.281 63 P C -0.930 176.307 177.300 -0.105 0.000 1.249 63 P CA -0.366 62.695 63.100 -0.064 0.000 0.810 63 P CB 0.600 32.294 31.700 -0.010 0.000 1.008 64 W N 2.130 123.361 121.300 -0.116 0.000 2.210 64 W HA 0.171 4.827 4.660 -0.006 0.000 0.330 64 W C 0.872 177.242 176.519 -0.248 0.000 1.334 64 W CA 0.191 57.427 57.345 -0.182 0.000 1.227 64 W CB 0.626 30.004 29.460 -0.136 0.000 1.178 64 W HN 0.157 nan 8.180 nan 0.000 0.560 65 K N 3.191 123.493 120.400 -0.163 0.000 2.385 65 K HA 0.509 4.850 4.320 0.036 0.000 0.248 65 K C -0.980 175.460 176.600 -0.266 0.000 0.955 65 K CA -1.241 54.870 56.287 -0.294 0.000 0.816 65 K CB 2.070 34.265 32.500 -0.509 0.000 1.250 65 K HN 0.127 nan 8.250 nan 0.000 0.434 66 L N 1.364 122.549 121.223 -0.063 0.000 2.325 66 L HA 0.357 4.718 4.340 0.036 0.000 0.279 66 L C -0.435 176.574 176.870 0.231 0.000 1.054 66 L CA -0.525 54.362 54.840 0.078 0.000 0.804 66 L CB 1.532 43.636 42.059 0.073 0.000 1.200 66 L HN 0.775 nan 8.230 nan 0.000 0.436 67 c N 4.892 123.741 118.600 0.415 0.000 2.322 67 c HA 0.376 4.967 4.570 0.036 0.000 0.324 67 c C 0.685 174.954 174.090 0.298 0.000 1.284 67 c CA -0.916 55.705 56.329 0.485 0.000 1.606 67 c CB 0.962 43.938 42.510 0.776 0.000 2.251 67 c HN 0.886 nan 8.230 nan 0.000 0.502 68 R N 5.709 126.323 120.500 0.189 0.000 2.413 68 R HA 0.233 4.595 4.340 0.036 0.000 0.333 68 R C -0.254 176.058 176.300 0.019 0.000 1.074 68 R CA -0.000 56.141 56.100 0.069 0.000 0.982 68 R CB -0.045 30.282 30.300 0.046 0.000 0.981 68 R HN 0.790 nan 8.270 nan 0.000 0.452 69 L N 3.567 124.784 121.223 -0.010 0.000 2.472 69 L HA 0.197 4.558 4.340 0.036 0.000 0.260 69 L C 0.098 176.769 176.870 -0.331 0.000 1.209 69 L CA 0.015 54.814 54.840 -0.068 0.000 0.817 69 L CB 0.688 42.798 42.059 0.086 0.000 1.106 69 L HN 0.745 nan 8.230 nan 0.000 0.479 70 H N -0.187 118.498 119.070 -0.642 0.000 2.949 70 H HA 0.555 5.131 4.556 0.035 0.000 0.310 70 H C -1.067 173.879 175.328 -0.635 0.000 1.405 70 H CA -0.651 54.901 56.048 -0.828 0.000 1.253 70 H CB 1.571 30.268 29.762 -1.774 0.000 1.932 70 H HN 0.383 nan 8.280 nan 0.000 0.602 71 Q N 0.688 120.300 119.800 -0.314 0.000 2.327 71 Q HA 0.688 5.049 4.340 0.036 0.000 0.265 71 Q C -2.159 173.795 176.000 -0.076 0.000 0.993 71 Q CA -0.877 54.711 55.803 -0.359 0.000 0.885 71 Q CB 2.239 30.662 28.738 -0.524 0.000 1.379 71 Q HN 0.807 nan 8.270 nan 0.000 0.408 72 A N 3.977 126.765 122.820 -0.054 0.000 2.574 72 A HA 0.808 5.149 4.320 0.036 0.000 0.297 72 A C -2.897 174.632 177.584 -0.092 0.000 1.062 72 A CA -1.159 50.876 52.037 -0.003 0.000 0.686 72 A CB 1.948 21.011 19.000 0.104 0.000 1.285 72 A HN 0.554 nan 8.150 nan 0.000 0.403 73 P HA 0.304 nan 4.420 nan 0.000 0.280 73 P C 0.125 177.375 177.300 -0.084 0.000 1.244 73 P CA 0.294 63.347 63.100 -0.078 0.000 0.784 73 P CB 1.030 32.697 31.700 -0.055 0.000 0.913 74 T N -0.899 113.609 114.554 -0.076 0.000 2.899 74 T HA 0.399 4.771 4.350 0.036 0.000 0.284 74 T C 1.551 176.214 174.700 -0.061 0.000 1.004 74 T CA -0.185 61.867 62.100 -0.081 0.000 1.043 74 T CB 0.864 69.695 68.868 -0.061 0.000 1.013 74 T HN 0.369 nan 8.240 nan 0.000 0.518 75 A N 2.007 124.787 122.820 -0.067 0.000 1.978 75 A HA -0.123 4.219 4.320 0.036 0.000 0.220 75 A C 2.412 179.976 177.584 -0.034 0.000 1.170 75 A CA 1.615 53.621 52.037 -0.052 0.000 0.636 75 A CB -0.782 18.183 19.000 -0.058 0.000 0.810 75 A HN 0.962 nan 8.150 nan 0.000 0.448 76 R N -1.939 118.543 120.500 -0.029 0.000 2.275 76 R HA 0.270 4.631 4.340 0.036 0.000 0.199 76 R C 1.270 177.567 176.300 -0.003 0.000 0.989 76 R CA 1.101 57.193 56.100 -0.013 0.000 1.016 76 R CB -0.298 29.998 30.300 -0.007 0.000 0.918 76 R HN 0.796 nan 8.270 nan 0.000 0.473 77 G N 0.019 108.814 108.800 -0.008 0.000 2.255 77 G HA2 -0.199 3.782 3.960 0.036 0.000 0.196 77 G HA3 -0.199 3.782 3.960 0.036 0.000 0.196 77 G C 0.290 175.196 174.900 0.010 0.000 0.998 77 G CA -0.135 44.965 45.100 0.001 0.000 0.656 77 G HN 0.642 nan 8.290 nan 0.000 0.490 78 A N -0.184 122.646 122.820 0.016 0.000 2.249 78 A HA 0.838 5.180 4.320 0.036 0.000 0.281 78 A C 0.670 178.257 177.584 0.006 0.000 1.127 78 A CA 0.375 52.434 52.037 0.038 0.000 0.833 78 A CB 0.616 19.654 19.000 0.064 0.000 1.140 78 A HN 1.749 nan 8.150 nan 0.000 0.502 79 V N -1.560 118.365 119.914 0.019 0.000 2.459 79 V HA 0.718 4.860 4.120 0.036 0.000 0.295 79 V C -0.086 175.938 176.094 -0.116 0.000 1.029 79 V CA -0.878 61.365 62.300 -0.095 0.000 0.874 79 V CB 1.198 32.932 31.823 -0.149 0.000 0.985 79 V HN 0.888 nan 8.190 nan 0.000 0.438 80 R N 3.610 123.989 120.500 -0.202 0.000 2.295 80 R HA 0.577 4.938 4.340 0.036 0.000 0.324 80 R C -1.776 174.373 176.300 -0.252 0.000 0.968 80 R CA -0.570 55.447 56.100 -0.140 0.000 0.837 80 R CB 0.996 31.228 30.300 -0.114 0.000 1.133 80 R HN 0.732 nan 8.270 nan 0.000 0.450 81 F N 5.876 125.543 119.950 -0.472 0.000 2.388 81 F HA 0.402 4.951 4.527 0.037 0.000 0.358 81 F C -0.217 175.357 175.800 -0.376 0.000 1.122 81 F CA -0.390 57.230 58.000 -0.633 0.000 1.056 81 F CB 0.895 39.038 39.000 -1.427 0.000 1.155 81 F HN 0.386 nan 8.300 nan 0.000 0.461 82 W N 3.670 124.902 121.300 -0.114 0.000 2.819 82 W HA 0.664 5.345 4.660 0.035 0.000 0.337 82 W C -1.464 175.016 176.519 -0.065 0.000 1.077 82 W CA -2.044 55.271 57.345 -0.050 0.000 1.226 82 W CB 0.626 30.040 29.460 -0.077 0.000 1.419 82 W HN 0.638 nan 8.180 nan 0.000 0.502 83 c N 2.281 120.847 118.600 -0.056 0.000 2.529 83 c HA 0.850 5.442 4.570 0.036 0.000 0.329 83 c C -0.335 173.762 174.090 0.013 0.000 1.194 83 c CA -0.270 55.955 56.329 -0.172 0.000 1.779 83 c CB 1.426 43.584 42.510 -0.587 0.000 2.322 83 c HN 0.597 nan 8.230 nan 0.000 0.500 84 S N 5.026 120.752 115.700 0.043 0.000 2.746 84 S HA 0.411 4.902 4.470 0.036 0.000 0.273 84 S C -0.533 174.082 174.600 0.024 0.000 1.172 84 S CA -0.441 57.791 58.200 0.053 0.000 1.116 84 S CB 0.591 63.865 63.200 0.123 0.000 1.057 84 S HN 0.781 nan 8.310 nan 0.000 0.483 85 L N 4.435 125.630 121.223 -0.047 0.000 2.593 85 L HA 0.114 4.475 4.340 0.036 0.000 0.287 85 L C -1.656 175.202 176.870 -0.020 0.000 1.243 85 L CA -0.958 53.818 54.840 -0.105 0.000 0.890 85 L CB -0.386 41.504 42.059 -0.283 0.000 1.134 85 L HN 0.309 nan 8.230 nan 0.000 0.502 86 P HA 0.057 nan 4.420 nan 0.000 0.269 86 P C 0.637 177.953 177.300 0.027 0.000 1.209 86 P CA -0.311 62.825 63.100 0.059 0.000 0.776 86 P CB 0.600 32.363 31.700 0.105 0.000 0.876 87 T N 1.833 116.399 114.554 0.021 0.000 2.620 87 T HA -0.272 4.099 4.350 0.036 0.000 0.267 87 T C 1.874 176.581 174.700 0.012 0.000 1.044 87 T CA 2.274 64.379 62.100 0.009 0.000 1.161 87 T CB -1.031 67.844 68.868 0.012 0.000 0.862 87 T HN 0.576 nan 8.240 nan 0.000 0.438 88 A N 1.626 124.463 122.820 0.029 0.000 2.076 88 A HA -0.136 4.205 4.320 0.036 0.000 0.220 88 A C 1.851 179.456 177.584 0.036 0.000 1.160 88 A CA 1.507 53.564 52.037 0.033 0.000 0.653 88 A CB -0.414 18.611 19.000 0.043 0.000 0.801 88 A HN 0.400 nan 8.150 nan 0.000 0.455 89 D N -0.603 119.822 120.400 0.042 0.000 2.328 89 D HA 0.019 4.680 4.640 0.036 0.000 0.221 89 D C 0.931 177.216 176.300 -0.025 0.000 1.072 89 D CA 1.056 55.083 54.000 0.045 0.000 0.850 89 D CB -0.092 40.786 40.800 0.131 0.000 0.922 89 D HN 0.538 nan 8.370 nan 0.000 0.516 90 T N -1.249 113.284 114.554 -0.035 0.000 3.624 90 T HA 0.179 4.550 4.350 0.036 0.000 0.231 90 T C 0.489 175.151 174.700 -0.062 0.000 0.865 90 T CA -0.472 61.591 62.100 -0.061 0.000 0.926 90 T CB -0.492 68.344 68.868 -0.054 0.000 1.189 90 T HN -0.306 nan 8.240 nan 0.000 0.640 91 S N 1.581 117.247 115.700 -0.056 0.000 2.474 91 S HA 0.292 4.783 4.470 0.036 0.000 0.276 91 S C 1.263 175.788 174.600 -0.126 0.000 1.227 91 S CA -0.771 57.393 58.200 -0.060 0.000 1.050 91 S CB 1.234 64.421 63.200 -0.021 0.000 0.939 91 S HN 0.559 nan 8.310 nan 0.000 0.490 92 S N 2.970 118.531 115.700 -0.231 0.000 2.406 92 S HA -0.089 4.402 4.470 0.036 0.000 0.211 92 S C 1.376 175.721 174.600 -0.425 0.000 1.045 92 S CA 1.411 59.331 58.200 -0.468 0.000 1.058 92 S CB -0.581 62.055 63.200 -0.941 0.000 1.044 92 S HN 0.762 nan 8.310 nan 0.000 0.413 93 F N 2.294 122.259 119.950 0.025 0.000 2.373 93 F HA 0.003 4.550 4.527 0.033 0.000 0.300 93 F C 1.138 176.972 175.800 0.056 0.000 1.080 93 F CA -0.155 57.877 58.000 0.054 0.000 1.417 93 F CB -1.343 37.660 39.000 0.005 0.000 1.070 93 F HN 0.012 nan 8.300 nan 0.000 0.546 94 V N -1.365 118.581 119.914 0.054 0.000 2.567 94 V HA 0.382 4.524 4.120 0.036 0.000 0.289 94 V C -2.168 173.745 176.094 -0.303 0.000 1.049 94 V CA -2.782 59.481 62.300 -0.062 0.000 0.969 94 V CB 0.689 32.488 31.823 -0.039 0.000 0.995 94 V HN -0.201 nan 8.190 nan 0.000 0.471 95 P HA 0.208 nan 4.420 nan 0.000 0.267 95 P C -0.773 176.342 177.300 -0.309 0.000 1.205 95 P CA 0.063 62.834 63.100 -0.549 0.000 0.765 95 P CB 1.042 32.553 31.700 -0.316 0.000 0.828 96 L N 2.723 123.781 121.223 -0.275 0.000 2.329 96 L HA 0.416 4.777 4.340 0.036 0.000 0.279 96 L C 0.385 177.187 176.870 -0.115 0.000 1.014 96 L CA -0.731 54.016 54.840 -0.155 0.000 0.814 96 L CB 1.699 43.690 42.059 -0.112 0.000 1.257 96 L HN 0.403 nan 8.230 nan 0.000 0.424 97 E N 4.055 124.194 120.200 -0.102 0.000 2.207 97 E HA 0.662 5.033 4.350 0.036 0.000 0.270 97 E C -1.707 174.943 176.600 0.084 0.000 0.927 97 E CA -0.652 55.732 56.400 -0.027 0.000 0.799 97 E CB 1.812 31.478 29.700 -0.055 0.000 1.172 97 E HN 0.480 nan 8.360 nan 0.000 0.404 98 L N 3.742 125.058 121.223 0.156 0.000 2.470 98 L HA 0.565 4.926 4.340 0.036 0.000 0.268 98 L C -0.734 176.231 176.870 0.157 0.000 0.964 98 L CA -0.661 54.233 54.840 0.090 0.000 0.839 98 L CB 1.996 44.066 42.059 0.019 0.000 1.276 98 L HN 0.426 nan 8.230 nan 0.000 0.403 99 R N 2.844 123.363 120.500 0.032 0.000 2.476 99 R HA 0.685 5.047 4.340 0.036 0.000 0.305 99 R C -1.358 174.856 176.300 -0.143 0.000 0.965 99 R CA -0.815 55.279 56.100 -0.011 0.000 0.867 99 R CB 2.786 33.014 30.300 -0.120 0.000 1.176 99 R HN 0.281 nan 8.270 nan 0.000 0.447 100 V N 2.483 122.362 119.914 -0.058 0.000 2.350 100 V HA 0.403 4.545 4.120 0.036 0.000 0.285 100 V C 0.088 176.129 176.094 -0.089 0.000 1.014 100 V CA -0.716 61.566 62.300 -0.030 0.000 0.831 100 V CB 1.350 33.150 31.823 -0.039 0.000 1.000 100 V HN 0.928 nan 8.190 nan 0.000 0.433 101 T N 1.820 116.357 114.554 -0.029 0.000 2.893 101 T HA 0.866 5.238 4.350 0.036 0.000 0.291 101 T C 0.078 174.826 174.700 0.080 0.000 1.028 101 T CA -0.324 61.757 62.100 -0.031 0.000 0.995 101 T CB 2.041 70.859 68.868 -0.084 0.000 1.051 101 T HN 0.934 nan 8.240 nan 0.000 0.470 102 A N 1.330 124.187 122.820 0.062 0.000 2.366 102 A HA 0.672 5.013 4.320 0.036 0.000 0.250 102 A C 1.860 179.406 177.584 -0.063 0.000 1.099 102 A CA -0.060 51.974 52.037 -0.004 0.000 0.794 102 A CB -0.681 18.268 19.000 -0.084 0.000 1.056 102 A HN 1.555 nan 8.150 nan 0.000 0.499 103 A N 0.177 122.920 122.820 -0.129 0.000 2.019 103 A HA -0.022 4.319 4.320 0.036 0.000 0.219 103 A C 2.166 179.701 177.584 -0.081 0.000 1.164 103 A CA 2.075 54.057 52.037 -0.092 0.000 0.644 103 A CB -0.994 17.942 19.000 -0.106 0.000 0.805 103 A HN 1.634 nan 8.150 nan 0.000 0.449 104 S N -2.059 113.587 115.700 -0.090 0.000 2.603 104 S HA 0.328 4.819 4.470 0.036 0.000 0.229 104 S C 1.549 176.108 174.600 -0.068 0.000 0.972 104 S CA 1.139 59.295 58.200 -0.073 0.000 0.935 104 S CB -0.313 62.843 63.200 -0.072 0.000 0.769 104 S HN 1.830 nan 8.310 nan 0.000 0.536 105 G N 1.093 109.849 108.800 -0.072 0.000 2.284 105 G HA2 -0.166 3.815 3.960 0.036 0.000 0.230 105 G HA3 -0.166 3.815 3.960 0.036 0.000 0.230 105 G C 0.370 175.222 174.900 -0.080 0.000 1.021 105 G CA -0.163 44.890 45.100 -0.078 0.000 0.619 105 G HN 1.480 nan 8.290 nan 0.000 0.510 106 A N 3.039 125.815 122.820 -0.072 0.000 2.561 106 A HA 0.503 4.844 4.320 0.036 0.000 0.251 106 A C -0.934 176.598 177.584 -0.087 0.000 1.062 106 A CA 0.441 52.434 52.037 -0.073 0.000 0.761 106 A CB -0.137 18.825 19.000 -0.064 0.000 0.986 106 A HN 0.459 nan 8.150 nan 0.000 0.510 107 P HA 0.166 nan 4.420 nan 0.000 0.271 107 P C 0.098 177.291 177.300 -0.179 0.000 1.216 107 P CA -0.099 62.924 63.100 -0.129 0.000 0.776 107 P CB 1.208 32.838 31.700 -0.116 0.000 0.881 108 R N 1.777 122.122 120.500 -0.258 0.000 2.196 108 R HA 0.218 4.579 4.340 0.036 0.000 0.186 108 R C 0.149 176.068 176.300 -0.636 0.000 1.163 108 R CA 0.938 56.715 56.100 -0.538 0.000 1.146 108 R CB -0.033 29.841 30.300 -0.710 0.000 1.113 108 R HN 0.499 nan 8.270 nan 0.000 0.513 109 Y N -0.705 119.489 120.300 -0.176 0.000 2.576 109 Y HA 0.489 5.058 4.550 0.033 0.000 0.346 109 Y C -0.410 175.501 175.900 0.019 0.000 1.018 109 Y CA -0.943 57.094 58.100 -0.105 0.000 1.050 109 Y CB 1.773 40.124 38.460 -0.183 0.000 1.280 109 Y HN 0.045 nan 8.280 nan 0.000 0.474 110 H N 2.223 121.363 119.070 0.117 0.000 3.240 110 H HA 0.468 5.041 4.556 0.029 0.000 0.329 110 H C -1.609 173.756 175.328 0.061 0.000 1.024 110 H CA -0.617 55.468 56.048 0.063 0.000 1.487 110 H CB 1.196 30.982 29.762 0.040 0.000 1.909 110 H HN 0.800 nan 8.280 nan 0.000 0.465 111 R N 4.792 125.219 120.500 -0.122 0.000 2.574 111 R HA 0.407 4.768 4.340 0.036 0.000 0.288 111 R C -1.786 174.417 176.300 -0.161 0.000 1.004 111 R CA -0.756 55.255 56.100 -0.149 0.000 0.895 111 R CB 2.162 32.434 30.300 -0.047 0.000 1.191 111 R HN 0.263 nan 8.270 nan 0.000 0.444 112 V N 6.499 126.313 119.914 -0.166 0.000 2.384 112 V HA 0.455 4.596 4.120 0.036 0.000 0.287 112 V C 0.442 176.525 176.094 -0.020 0.000 1.020 112 V CA -0.545 61.693 62.300 -0.103 0.000 0.850 112 V CB 1.133 32.891 31.823 -0.107 0.000 0.987 112 V HN 0.685 nan 8.190 nan 0.000 0.436 113 I N 1.334 121.898 120.570 -0.011 0.000 3.516 113 I HA 0.797 4.988 4.170 0.036 0.000 0.297 113 I C -1.075 175.069 176.117 0.044 0.000 1.139 113 I CA -1.064 60.279 61.300 0.070 0.000 1.020 113 I CB 2.617 40.642 38.000 0.043 0.000 1.341 113 I HN 0.490 nan 8.210 nan 0.000 0.490 114 H N 0.491 119.535 119.070 -0.044 0.000 2.840 114 H HA 0.500 5.078 4.556 0.036 0.000 0.340 114 H C 0.444 175.725 175.328 -0.078 0.000 1.004 114 H CA -0.568 55.443 56.048 -0.062 0.000 1.288 114 H CB 2.075 31.806 29.762 -0.051 0.000 1.607 114 H HN 0.552 nan 8.280 nan 0.000 0.522 115 I N 1.417 121.969 120.570 -0.030 0.000 2.185 115 I HA -0.366 3.825 4.170 0.036 0.000 0.246 115 I C 1.890 177.986 176.117 -0.036 0.000 1.088 115 I CA 1.548 62.816 61.300 -0.052 0.000 1.347 115 I CB -0.094 37.843 38.000 -0.104 0.000 1.041 115 I HN 0.711 nan 8.210 nan 0.000 0.415 116 N N 0.937 119.585 118.700 -0.086 0.000 2.609 116 N HA -0.182 4.579 4.740 0.036 0.000 0.190 116 N C 0.849 176.403 175.510 0.074 0.000 1.157 116 N CA 0.878 53.930 53.050 0.003 0.000 0.918 116 N CB -0.225 38.152 38.487 -0.183 0.000 0.978 116 N HN 0.555 nan 8.380 nan 0.000 0.448 117 E N 0.321 120.535 120.200 0.023 0.000 2.548 117 E HA 0.089 4.461 4.350 0.036 0.000 0.206 117 E C -0.023 176.540 176.600 -0.063 0.000 1.005 117 E CA -0.166 56.217 56.400 -0.028 0.000 0.951 117 E CB 0.846 30.515 29.700 -0.051 0.000 1.035 117 E HN 0.312 nan 8.360 nan 0.000 0.470 118 V N -1.665 118.256 119.914 0.012 0.000 2.656 118 V HA 0.334 4.476 4.120 0.036 0.000 0.312 118 V C -0.192 176.023 176.094 0.200 0.000 1.181 118 V CA -0.814 61.557 62.300 0.117 0.000 1.250 118 V CB 0.233 32.180 31.823 0.206 0.000 1.468 118 V HN -0.181 nan 8.190 nan 0.000 0.651 119 V N 2.352 122.313 119.914 0.078 0.000 2.432 119 V HA 0.534 4.675 4.120 0.036 0.000 0.275 119 V C -0.082 176.099 176.094 0.145 0.000 1.043 119 V CA -0.256 62.099 62.300 0.091 0.000 0.925 119 V CB 1.555 33.357 31.823 -0.035 0.000 0.985 119 V HN 0.566 nan 8.190 nan 0.000 0.466 120 L N 6.812 128.151 121.223 0.193 0.000 2.457 120 L HA 0.502 4.863 4.340 0.036 0.000 0.252 120 L C -0.181 176.706 176.870 0.028 0.000 1.132 120 L CA 0.220 55.121 54.840 0.101 0.000 0.938 120 L CB 0.465 42.498 42.059 -0.044 0.000 1.246 120 L HN 0.525 nan 8.230 nan 0.000 0.476 121 L N 1.114 122.335 121.223 -0.004 0.000 2.456 121 L HA 0.125 4.487 4.340 0.036 0.000 0.266 121 L C 0.486 177.347 176.870 -0.014 0.000 1.258 121 L CA -0.090 54.741 54.840 -0.014 0.000 0.823 121 L CB 0.158 42.190 42.059 -0.046 0.000 1.100 121 L HN 0.469 nan 8.230 nan 0.000 0.531 122 D N -0.594 119.807 120.400 0.002 0.000 2.383 122 D HA 0.419 5.081 4.640 0.036 0.000 0.248 122 D C -0.136 176.174 176.300 0.018 0.000 1.170 122 D CA -0.170 53.832 54.000 0.004 0.000 0.977 122 D CB 1.173 41.985 40.800 0.020 0.000 1.120 122 D HN 0.568 nan 8.370 nan 0.000 0.481 123 A N 1.051 123.883 122.820 0.019 0.000 2.322 123 A HA 0.531 4.872 4.320 0.036 0.000 0.269 123 A C -2.212 175.422 177.584 0.083 0.000 1.094 123 A CA -0.985 51.076 52.037 0.040 0.000 0.807 123 A CB 0.012 19.031 19.000 0.031 0.000 1.047 123 A HN 0.330 nan 8.150 nan 0.000 0.487 124 P HA 0.315 nan 4.420 nan 0.000 0.271 124 P C -0.340 177.026 177.300 0.109 0.000 1.244 124 P CA 0.002 63.190 63.100 0.147 0.000 0.793 124 P CB 0.498 32.251 31.700 0.088 0.000 0.984 125 V N -4.652 115.341 119.914 0.132 0.000 3.156 125 V HA 0.818 4.960 4.120 0.036 0.000 0.310 125 V C 0.737 176.905 176.094 0.124 0.000 1.234 125 V CA -0.512 61.852 62.300 0.106 0.000 1.065 125 V CB 0.629 32.504 31.823 0.087 0.000 1.088 125 V HN 0.781 nan 8.190 nan 0.000 0.451 126 G N 0.511 109.368 108.800 0.095 0.000 2.379 126 G HA2 -0.211 3.770 3.960 0.036 0.000 0.297 126 G HA3 -0.211 3.770 3.960 0.036 0.000 0.297 126 G C -0.296 174.674 174.900 0.117 0.000 1.004 126 G CA 0.874 46.029 45.100 0.090 0.000 0.921 126 G HN 1.569 nan 8.290 nan 0.000 0.511 127 L N -0.007 121.293 121.223 0.129 0.000 2.455 127 L HA 0.603 4.964 4.340 0.036 0.000 0.272 127 L C 0.146 177.073 176.870 0.096 0.000 1.174 127 L CA -0.048 54.883 54.840 0.153 0.000 0.869 127 L CB 1.342 43.463 42.059 0.104 0.000 1.130 127 L HN 0.102 nan 8.230 nan 0.000 0.474 128 V N 4.312 124.272 119.914 0.078 0.000 2.841 128 V HA 0.826 4.967 4.120 0.036 0.000 0.310 128 V C -0.442 175.629 176.094 -0.038 0.000 1.090 128 V CA -0.308 62.007 62.300 0.025 0.000 0.930 128 V CB 1.687 33.519 31.823 0.015 0.000 1.014 128 V HN 0.997 nan 8.190 nan 0.000 0.425 129 A N 4.685 127.466 122.820 -0.066 0.000 2.410 129 A HA 0.813 5.154 4.320 0.036 0.000 0.289 129 A C -0.183 177.362 177.584 -0.066 0.000 1.200 129 A CA -0.704 51.231 52.037 -0.171 0.000 0.751 129 A CB 0.814 19.589 19.000 -0.375 0.000 1.161 129 A HN 0.958 nan 8.150 nan 0.000 0.459 130 R N 1.924 122.387 120.500 -0.062 0.000 2.730 130 R HA 0.857 5.218 4.340 0.036 0.000 0.228 130 R C -0.911 175.385 176.300 -0.007 0.000 1.312 130 R CA -0.763 55.326 56.100 -0.019 0.000 1.093 130 R CB 0.418 30.706 30.300 -0.020 0.000 1.583 130 R HN 0.349 nan 8.270 nan 0.000 0.535 131 L N -0.125 121.104 121.223 0.010 0.000 2.341 131 L HA 0.661 5.022 4.340 0.036 0.000 0.267 131 L C 0.133 177.013 176.870 0.017 0.000 1.009 131 L CA -1.047 53.808 54.840 0.025 0.000 0.819 131 L CB 1.318 43.399 42.059 0.037 0.000 1.323 131 L HN 0.986 nan 8.230 nan 0.000 0.425 136 G N 1.723 110.460 108.800 -0.105 0.000 2.168 136 G HA2 -0.270 3.712 3.960 0.036 0.000 0.257 136 G HA3 -0.270 3.712 3.960 0.036 0.000 0.257 136 G C -0.230 174.797 174.900 0.212 0.000 0.997 136 G CA 0.603 45.711 45.100 0.014 0.000 0.708 136 G HN 0.608 nan 8.290 nan 0.000 0.520 137 H N -1.329 117.740 119.070 -0.003 0.000 2.567 137 H HA 0.692 5.269 4.556 0.036 0.000 0.345 137 H C 0.125 175.442 175.328 -0.018 0.000 1.169 137 H CA -0.887 55.154 56.048 -0.012 0.000 1.227 137 H CB 1.773 31.524 29.762 -0.018 0.000 1.607 137 H HN 0.136 nan 8.280 nan 0.000 0.534 138 V N 2.325 122.277 119.914 0.063 0.000 2.435 138 V HA 0.330 4.471 4.120 0.036 0.000 0.290 138 V C -0.223 175.832 176.094 -0.065 0.000 1.030 138 V CA -0.774 61.520 62.300 -0.010 0.000 0.881 138 V CB 1.641 33.444 31.823 -0.034 0.000 0.983 138 V HN 0.445 nan 8.190 nan 0.000 0.445 139 V N 6.106 125.972 119.914 -0.081 0.000 2.378 139 V HA 0.484 4.626 4.120 0.036 0.000 0.288 139 V C -0.174 175.835 176.094 -0.142 0.000 1.016 139 V CA -0.493 61.750 62.300 -0.095 0.000 0.840 139 V CB 1.433 33.219 31.823 -0.060 0.000 0.994 139 V HN 0.633 nan 8.190 nan 0.000 0.431 140 L N 4.760 125.900 121.223 -0.140 0.000 2.343 140 L HA 0.815 5.176 4.340 0.036 0.000 0.275 140 L C -0.027 176.809 176.870 -0.058 0.000 1.056 140 L CA -0.559 54.228 54.840 -0.088 0.000 0.804 140 L CB 1.695 43.755 42.059 0.002 0.000 1.203 140 L HN 0.701 nan 8.230 nan 0.000 0.440 141 R N 1.949 122.447 120.500 -0.003 0.000 2.668 141 R HA 0.620 4.981 4.340 0.036 0.000 0.272 141 R C -2.153 174.186 176.300 0.064 0.000 1.019 141 R CA -0.564 55.430 56.100 -0.176 0.000 0.894 141 R CB 1.643 31.850 30.300 -0.156 0.000 1.228 141 R HN 0.599 nan 8.270 nan 0.000 0.460 142 W N 2.575 123.800 121.300 -0.125 0.000 2.989 142 W HA 0.612 5.294 4.660 0.035 0.000 0.344 142 W C -2.251 174.204 176.519 -0.107 0.000 1.233 142 W CA -1.118 56.161 57.345 -0.110 0.000 1.187 142 W CB 0.443 29.824 29.460 -0.132 0.000 1.443 142 W HN 0.396 nan 8.180 nan 0.000 0.573 143 L N 2.162 123.539 121.223 0.256 0.000 2.358 143 L HA 0.727 5.088 4.340 0.036 0.000 0.268 143 L C -1.986 175.063 176.870 0.298 0.000 1.032 143 L CA -2.047 52.893 54.840 0.166 0.000 0.805 143 L CB 0.797 42.924 42.059 0.114 0.000 1.253 143 L HN 0.217 nan 8.230 nan 0.000 0.452 144 P HA 0.323 nan 4.420 nan 0.000 0.278 144 P C -2.652 174.787 177.300 0.231 0.000 1.266 144 P CA -1.658 61.651 63.100 0.347 0.000 0.807 144 P CB 0.031 31.909 31.700 0.296 0.000 1.094 145 P HA 0.057 nan 4.420 nan 0.000 0.263 145 P C -2.095 175.259 177.300 0.091 0.000 1.195 145 P CA -0.534 62.640 63.100 0.124 0.000 0.762 145 P CB -1.029 30.724 31.700 0.089 0.000 0.799 146 P HA -0.094 nan 4.420 nan 0.000 0.266 146 P C -0.254 177.070 177.300 0.040 0.000 1.193 146 P CA 0.405 63.538 63.100 0.055 0.000 0.770 146 P CB 0.387 32.115 31.700 0.046 0.000 0.836 147 E N -1.174 119.045 120.200 0.033 0.000 2.210 147 E HA -0.150 4.222 4.350 0.036 0.000 0.201 147 E C -0.665 175.945 176.600 0.016 0.000 1.339 147 E CA 0.640 57.053 56.400 0.023 0.000 0.699 147 E CB -1.991 27.719 29.700 0.018 0.000 1.126 147 E HN 0.507 nan 8.360 nan 0.000 0.355 148 T N 0.540 115.104 114.554 0.018 0.000 2.916 148 T HA 0.494 4.865 4.350 0.036 0.000 0.298 148 T C -2.001 172.696 174.700 -0.004 0.000 1.031 148 T CA -1.145 60.954 62.100 -0.001 0.000 0.993 148 T CB 2.325 71.194 68.868 0.002 0.000 1.045 148 T HN 0.028 nan 8.240 nan 0.000 0.454 149 P HA 0.381 nan 4.420 nan 0.000 0.306 149 P C 0.145 177.413 177.300 -0.054 0.000 1.309 149 P CA -0.675 62.410 63.100 -0.025 0.000 0.759 149 P CB 0.411 32.093 31.700 -0.030 0.000 1.314 150 M N -1.972 117.605 119.600 -0.038 0.000 2.375 150 M HA -0.176 4.325 4.480 0.036 0.000 0.197 150 M C 1.071 177.403 176.300 0.053 0.000 0.414 150 M CA 0.895 56.168 55.300 -0.044 0.000 0.442 150 M CB -3.407 29.032 32.600 -0.269 0.000 1.527 150 M HN 0.397 nan 8.290 nan 0.000 0.864 151 T N -0.404 114.193 114.554 0.071 0.000 2.649 151 T HA -0.187 4.184 4.350 0.036 0.000 0.268 151 T C 1.536 176.327 174.700 0.152 0.000 1.036 151 T CA 2.345 64.507 62.100 0.103 0.000 1.157 151 T CB -0.146 68.785 68.868 0.105 0.000 0.861 151 T HN 0.664 nan 8.240 nan 0.000 0.445 152 S N 0.161 115.973 115.700 0.186 0.000 2.727 152 S HA -0.009 4.482 4.470 0.036 0.000 0.226 152 S C 0.812 175.467 174.600 0.091 0.000 0.963 152 S CA 0.300 58.590 58.200 0.150 0.000 0.950 152 S CB -0.294 62.977 63.200 0.118 0.000 0.779 152 S HN 0.584 nan 8.310 nan 0.000 0.532 153 H N -0.124 118.977 119.070 0.052 0.000 2.672 153 H HA 0.423 5.001 4.556 0.036 0.000 0.277 153 H C -0.168 175.147 175.328 -0.022 0.000 1.074 153 H CA -0.273 55.814 56.048 0.065 0.000 1.173 153 H CB 0.278 30.128 29.762 0.146 0.000 1.558 153 H HN 0.299 nan 8.280 nan 0.000 0.539 154 I N 2.745 123.327 120.570 0.021 0.000 2.339 154 I HA 0.279 4.471 4.170 0.036 0.000 0.290 154 I C 0.105 176.096 176.117 -0.211 0.000 0.994 154 I CA -0.814 60.390 61.300 -0.159 0.000 1.191 154 I CB 1.110 38.965 38.000 -0.242 0.000 1.343 154 I HN 0.152 nan 8.210 nan 0.000 0.458 155 R N 4.856 125.228 120.500 -0.212 0.000 2.596 155 R HA 0.688 5.049 4.340 0.036 0.000 0.267 155 R C -1.451 174.762 176.300 -0.144 0.000 1.026 155 R CA -0.594 55.484 56.100 -0.036 0.000 1.087 155 R CB 0.917 31.244 30.300 0.044 0.000 1.132 155 R HN 0.348 nan 8.270 nan 0.000 0.531 156 Y N -1.216 119.273 120.300 0.314 0.000 2.693 156 Y HA 0.485 5.057 4.550 0.036 0.000 0.331 156 Y C -0.466 175.601 175.900 0.279 0.000 1.092 156 Y CA -1.063 57.234 58.100 0.329 0.000 1.131 156 Y CB 2.216 40.839 38.460 0.272 0.000 1.318 156 Y HN 0.717 nan 8.280 nan 0.000 0.510 157 E N 0.500 120.848 120.200 0.247 0.000 2.321 157 E HA 0.578 4.950 4.350 0.036 0.000 0.281 157 E C -2.266 174.351 176.600 0.028 0.000 0.910 157 E CA -0.516 55.901 56.400 0.029 0.000 0.770 157 E CB 1.998 31.468 29.700 -0.383 0.000 1.225 157 E HN 0.413 nan 8.360 nan 0.000 0.417 158 V N 3.085 123.021 119.914 0.036 0.000 2.483 158 V HA 0.324 4.466 4.120 0.036 0.000 0.295 158 V C -0.361 175.739 176.094 0.011 0.000 1.035 158 V CA -0.670 61.638 62.300 0.013 0.000 0.896 158 V CB 1.644 33.462 31.823 -0.007 0.000 0.986 158 V HN 0.758 nan 8.190 nan 0.000 0.447 159 D N 3.124 123.449 120.400 -0.125 0.000 2.303 159 D HA 0.528 5.189 4.640 0.036 0.000 0.236 159 D C -1.039 175.152 176.300 -0.182 0.000 1.068 159 D CA -0.215 53.616 54.000 -0.281 0.000 0.830 159 D CB 1.729 42.010 40.800 -0.864 0.000 1.109 159 D HN 0.296 nan 8.370 nan 0.000 0.496 160 V N 3.861 123.715 119.914 -0.101 0.000 2.378 160 V HA 0.450 4.591 4.120 0.036 0.000 0.288 160 V C -0.509 175.528 176.094 -0.094 0.000 1.016 160 V CA -0.639 61.619 62.300 -0.070 0.000 0.840 160 V CB 1.381 33.214 31.823 0.016 0.000 0.994 160 V HN 0.740 nan 8.190 nan 0.000 0.431 161 S N 3.838 119.450 115.700 -0.145 0.000 2.707 161 S HA 0.792 5.283 4.470 0.036 0.000 0.312 161 S C -0.167 174.358 174.600 -0.126 0.000 1.116 161 S CA -0.471 57.657 58.200 -0.121 0.000 1.078 161 S CB 1.622 64.722 63.200 -0.168 0.000 0.997 161 S HN 1.093 nan 8.310 nan 0.000 0.477 162 A N 3.301 126.074 122.820 -0.078 0.000 2.488 162 A HA 0.636 4.978 4.320 0.036 0.000 0.249 162 A C 1.077 178.510 177.584 -0.252 0.000 1.083 162 A CA 0.074 51.950 52.037 -0.268 0.000 0.768 162 A CB -0.439 18.404 19.000 -0.262 0.000 1.017 162 A HN 1.240 nan 8.150 nan 0.000 0.496 163 G N 1.538 110.153 108.800 -0.308 0.000 2.529 163 G HA2 0.316 4.298 3.960 0.036 0.000 0.277 163 G HA3 0.316 4.298 3.960 0.036 0.000 0.277 163 G C 0.320 175.111 174.900 -0.182 0.000 1.383 163 G CA 0.021 44.993 45.100 -0.213 0.000 1.050 163 G HN 1.851 nan 8.290 nan 0.000 0.526 164 N N -0.930 117.687 118.700 -0.139 0.000 2.556 164 N HA -0.060 4.701 4.740 0.036 0.000 0.288 164 N C 0.574 176.028 175.510 -0.093 0.000 1.226 164 N CA 1.122 54.106 53.050 -0.109 0.000 0.719 164 N CB -1.477 36.940 38.487 -0.117 0.000 0.923 164 N HN 2.336 nan 8.380 nan 0.000 0.544 169 V N 0.478 120.377 119.914 -0.025 0.000 3.314 169 V HA 0.783 4.925 4.120 0.036 0.000 0.285 169 V C -2.258 173.831 176.094 -0.008 0.000 1.630 169 V CA -0.140 62.142 62.300 -0.029 0.000 1.054 169 V CB 2.034 33.831 31.823 -0.043 0.000 1.191 169 V HN 1.002 nan 8.190 nan 0.000 0.472 170 Q N 2.567 122.357 119.800 -0.016 0.000 2.616 170 Q HA 0.427 4.789 4.340 0.036 0.000 0.254 170 Q C -2.164 173.829 176.000 -0.011 0.000 0.975 170 Q CA -0.674 55.126 55.803 -0.005 0.000 0.976 170 Q CB 2.138 30.877 28.738 0.002 0.000 1.594 170 Q HN 0.844 nan 8.270 nan 0.000 0.425 171 R N 1.677 122.178 120.500 0.000 0.000 2.575 171 R HA 0.664 5.025 4.340 0.036 0.000 0.293 171 R C -1.027 175.287 176.300 0.023 0.000 0.983 171 R CA -0.713 55.391 56.100 0.006 0.000 0.887 171 R CB 2.378 32.680 30.300 0.004 0.000 1.184 171 R HN 0.346 nan 8.270 nan 0.000 0.445 172 V N 2.011 121.946 119.914 0.036 0.000 2.513 172 V HA 0.238 4.380 4.120 0.036 0.000 0.299 172 V C 0.115 176.260 176.094 0.086 0.000 1.035 172 V CA -0.763 61.572 62.300 0.059 0.000 0.889 172 V CB 1.808 33.671 31.823 0.066 0.000 0.988 172 V HN 0.676 nan 8.190 nan 0.000 0.440 173 E N 4.755 125.017 120.200 0.104 0.000 2.044 173 E HA 0.235 4.606 4.350 0.036 0.000 0.282 173 E C -0.997 175.713 176.600 0.183 0.000 1.031 173 E CA -0.600 55.892 56.400 0.152 0.000 0.824 173 E CB 0.761 30.549 29.700 0.147 0.000 1.076 173 E HN 0.432 nan 8.360 nan 0.000 0.395 174 I N 6.070 126.791 120.570 0.253 0.000 2.396 174 I HA 0.118 4.310 4.170 0.036 0.000 0.289 174 I C 0.916 177.211 176.117 0.297 0.000 1.056 174 I CA -0.304 61.179 61.300 0.306 0.000 1.365 174 I CB 0.406 38.698 38.000 0.486 0.000 1.407 174 I HN 0.508 nan 8.210 nan 0.000 0.509 175 L N 5.450 126.799 121.223 0.210 0.000 2.474 175 L HA 0.059 4.420 4.340 0.036 0.000 0.259 175 L C 0.912 177.895 176.870 0.189 0.000 1.232 175 L CA -0.449 54.489 54.840 0.163 0.000 0.821 175 L CB 0.128 42.248 42.059 0.101 0.000 1.108 175 L HN 0.524 nan 8.230 nan 0.000 0.495 176 E N 0.730 121.002 120.200 0.121 0.000 2.608 176 E HA 0.035 4.407 4.350 0.036 0.000 0.259 176 E C 1.026 177.696 176.600 0.117 0.000 0.951 176 E CA 0.878 57.336 56.400 0.097 0.000 0.945 176 E CB 0.056 29.764 29.700 0.013 0.000 0.916 176 E HN 0.795 nan 8.360 nan 0.000 0.477 177 G N 2.823 111.728 108.800 0.175 0.000 2.196 177 G HA2 -0.387 3.594 3.960 0.036 0.000 0.268 177 G HA3 -0.387 3.594 3.960 0.036 0.000 0.268 177 G C 0.427 175.418 174.900 0.153 0.000 0.975 177 G CA 0.503 45.706 45.100 0.171 0.000 0.648 177 G HN 0.413 nan 8.290 nan 0.000 0.538 178 R N 1.538 122.142 120.500 0.173 0.000 2.210 178 R HA 0.521 4.882 4.340 0.036 0.000 0.338 178 R C 1.123 177.339 176.300 -0.139 0.000 1.062 178 R CA 0.626 56.742 56.100 0.026 0.000 0.902 178 R CB 0.352 30.686 30.300 0.057 0.000 1.050 178 R HN 0.303 nan 8.270 nan 0.000 0.461 179 T N 0.590 114.865 114.554 -0.465 0.000 3.213 179 T HA 0.365 4.736 4.350 0.036 0.000 0.240 179 T C -0.173 173.532 174.700 -1.658 0.000 1.033 179 T CA -0.629 60.725 62.100 -1.243 0.000 1.087 179 T CB -0.350 68.008 68.868 -0.850 0.000 1.119 179 T HN 0.594 nan 8.240 nan 0.000 0.571 180 E N 0.043 119.413 120.200 -1.384 0.000 2.451 180 E HA 0.451 4.823 4.350 0.036 0.000 0.295 180 E C -1.884 174.439 176.600 -0.461 0.000 0.966 180 E CA -0.884 54.970 56.400 -0.910 0.000 0.808 180 E CB 1.555 30.965 29.700 -0.484 0.000 1.242 180 E HN 0.400 nan 8.360 nan 0.000 0.412 181 C N 4.049 123.231 119.300 -0.196 0.000 2.563 181 C HA 0.760 5.241 4.460 0.036 0.000 0.314 181 C C -1.010 173.965 174.990 -0.026 0.000 1.199 181 C CA -0.263 58.771 59.018 0.025 0.000 1.564 181 C CB 1.022 28.916 27.740 0.258 0.000 2.173 181 C HN 0.546 nan 8.230 nan 0.000 0.485 182 V N 7.273 127.171 119.914 -0.026 0.000 2.266 182 V HA 0.309 4.450 4.120 0.036 0.000 0.271 182 V C 0.072 176.126 176.094 -0.067 0.000 1.032 182 V CA -0.198 62.075 62.300 -0.044 0.000 0.806 182 V CB 0.685 32.493 31.823 -0.024 0.000 1.052 182 V HN 0.773 nan 8.190 nan 0.000 0.449 183 L N 3.941 125.110 121.223 -0.090 0.000 2.410 183 L HA 0.251 4.613 4.340 0.036 0.000 0.273 183 L C 1.301 178.029 176.870 -0.236 0.000 1.152 183 L CA 0.411 55.177 54.840 -0.124 0.000 0.855 183 L CB 1.405 43.405 42.059 -0.097 0.000 1.129 183 L HN 0.841 nan 8.230 nan 0.000 0.463 184 S N 1.673 117.193 115.700 -0.301 0.000 2.967 184 S HA 0.065 4.556 4.470 0.036 0.000 0.167 184 S C 0.429 174.835 174.600 -0.323 0.000 0.696 184 S CA -0.540 57.328 58.200 -0.553 0.000 0.874 184 S CB -0.343 62.580 63.200 -0.462 0.000 0.718 184 S HN 0.635 nan 8.310 nan 0.000 0.634 185 N N 2.071 120.655 118.700 -0.193 0.000 2.348 185 N HA 0.169 4.931 4.740 0.036 0.000 0.286 185 N C -1.416 174.033 175.510 -0.102 0.000 1.371 185 N CA 0.166 53.159 53.050 -0.096 0.000 0.966 185 N CB -0.437 38.018 38.487 -0.053 0.000 1.356 185 N HN 0.341 nan 8.380 nan 0.000 0.490 186 L N 2.415 123.590 121.223 -0.080 0.000 2.518 186 L HA 0.293 4.654 4.340 0.036 0.000 0.262 186 L C 0.197 177.126 176.870 0.098 0.000 0.982 186 L CA -0.798 53.976 54.840 -0.110 0.000 0.873 186 L CB 1.667 43.506 42.059 -0.367 0.000 1.198 186 L HN 0.441 nan 8.230 nan 0.000 0.427 187 R N 1.564 122.179 120.500 0.192 0.000 2.481 187 R HA -0.016 4.345 4.340 0.036 0.000 0.291 187 R C 1.320 177.730 176.300 0.183 0.000 0.934 187 R CA 1.138 57.339 56.100 0.169 0.000 1.116 187 R CB 0.616 31.002 30.300 0.142 0.000 0.895 187 R HN 0.812 nan 8.270 nan 0.000 0.410 188 G N 4.082 112.950 108.800 0.113 0.000 3.993 188 G HA2 -0.329 3.652 3.960 0.036 0.000 0.231 188 G HA3 -0.329 3.652 3.960 0.036 0.000 0.231 188 G C 0.004 174.961 174.900 0.094 0.000 0.886 188 G CA 0.376 45.532 45.100 0.093 0.000 0.729 188 G HN 0.606 nan 8.290 nan 0.000 1.434 189 R N 1.974 122.502 120.500 0.047 0.000 2.441 189 R HA 0.298 4.659 4.340 0.036 0.000 0.300 189 R C -0.566 175.718 176.300 -0.026 0.000 1.284 189 R CA 0.433 56.545 56.100 0.020 0.000 1.069 189 R CB -0.757 29.546 30.300 0.006 0.000 1.087 189 R HN 0.451 nan 8.270 nan 0.000 0.519 190 T N 1.431 115.952 114.554 -0.055 0.000 2.894 190 T HA 0.325 4.697 4.350 0.036 0.000 0.309 190 T C -0.406 174.094 174.700 -0.333 0.000 1.208 190 T CA -0.803 61.150 62.100 -0.245 0.000 1.016 190 T CB 2.333 70.959 68.868 -0.403 0.000 1.192 190 T HN 0.349 nan 8.240 nan 0.000 0.491 191 R N 1.596 121.856 120.500 -0.400 0.000 2.215 191 R HA 0.460 4.821 4.340 0.036 0.000 0.337 191 R C -1.227 174.785 176.300 -0.479 0.000 1.010 191 R CA -0.465 55.449 56.100 -0.309 0.000 0.871 191 R CB 0.181 30.367 30.300 -0.189 0.000 1.134 191 R HN 0.583 nan 8.270 nan 0.000 0.477 192 Y N 1.239 121.397 120.300 -0.237 0.000 2.320 192 Y HA 0.288 4.859 4.550 0.035 0.000 0.324 192 Y C 0.502 176.003 175.900 -0.665 0.000 1.190 192 Y CA -0.225 57.587 58.100 -0.480 0.000 1.215 192 Y CB 2.135 40.213 38.460 -0.638 0.000 1.221 192 Y HN 0.367 nan 8.280 nan 0.000 0.486 193 T N 4.282 118.515 114.554 -0.535 0.000 2.864 193 T HA 0.485 4.857 4.350 0.036 0.000 0.299 193 T C -0.926 173.485 174.700 -0.482 0.000 1.011 193 T CA -0.711 61.124 62.100 -0.443 0.000 0.975 193 T CB -0.141 68.580 68.868 -0.244 0.000 0.962 193 T HN 0.238 nan 8.240 nan 0.000 0.448 194 F N 1.436 121.349 119.950 -0.061 0.000 2.411 194 F HA 0.889 5.437 4.527 0.035 0.000 0.324 194 F C 0.665 176.358 175.800 -0.178 0.000 1.086 194 F CA -1.030 56.902 58.000 -0.114 0.000 1.028 194 F CB 1.027 39.991 39.000 -0.060 0.000 1.284 194 F HN 0.667 nan 8.300 nan 0.000 0.501 195 A N 0.096 122.898 122.820 -0.030 0.000 2.597 195 A HA 0.772 5.114 4.320 0.036 0.000 0.292 195 A C -1.949 175.614 177.584 -0.034 0.000 1.057 195 A CA -0.754 51.212 52.037 -0.119 0.000 0.674 195 A CB 1.200 19.941 19.000 -0.432 0.000 1.278 195 A HN 0.591 nan 8.150 nan 0.000 0.416 196 V N 0.765 120.757 119.914 0.130 0.000 2.925 196 V HA 0.859 5.000 4.120 0.036 0.000 0.311 196 V C -0.391 175.820 176.094 0.195 0.000 1.104 196 V CA -0.768 61.563 62.300 0.052 0.000 0.954 196 V CB 2.077 33.529 31.823 -0.617 0.000 1.022 196 V HN 1.272 nan 8.190 nan 0.000 0.427 197 R N 2.250 122.777 120.500 0.045 0.000 2.698 197 R HA 0.953 5.314 4.340 0.036 0.000 0.275 197 R C -0.999 175.403 176.300 0.171 0.000 1.001 197 R CA -0.639 55.407 56.100 -0.090 0.000 0.896 197 R CB 2.377 32.279 30.300 -0.664 0.000 1.218 197 R HN 0.888 nan 8.270 nan 0.000 0.462 198 A N 2.043 124.972 122.820 0.182 0.000 2.384 198 A HA 0.894 5.236 4.320 0.036 0.000 0.312 198 A C -0.931 176.630 177.584 -0.038 0.000 1.113 198 A CA -1.031 51.031 52.037 0.041 0.000 0.779 198 A CB 1.516 20.355 19.000 -0.269 0.000 1.307 198 A HN 0.961 nan 8.150 nan 0.000 0.436 199 R N 0.597 120.914 120.500 -0.305 0.000 2.594 199 R HA 0.555 4.916 4.340 0.036 0.000 0.265 199 R C -1.198 174.877 176.300 -0.375 0.000 1.070 199 R CA -0.760 55.080 56.100 -0.434 0.000 0.909 199 R CB 0.632 30.402 30.300 -0.884 0.000 1.243 199 R HN 0.479 nan 8.270 nan 0.000 0.455 200 M N 1.984 121.416 119.600 -0.280 0.000 2.248 200 M HA 0.320 4.821 4.480 0.036 0.000 0.345 200 M C 0.091 176.327 176.300 -0.106 0.000 1.243 200 M CA 0.160 55.350 55.300 -0.184 0.000 1.090 200 M CB 0.725 33.218 32.600 -0.179 0.000 1.683 200 M HN 0.891 nan 8.290 nan 0.000 0.450 201 A N 3.761 126.594 122.820 0.021 0.000 2.340 201 A HA 0.592 4.933 4.320 0.036 0.000 0.331 201 A C 0.327 177.993 177.584 0.137 0.000 1.140 201 A CA -0.853 51.202 52.037 0.029 0.000 0.801 201 A CB 0.790 19.785 19.000 -0.008 0.000 1.234 201 A HN 0.790 nan 8.150 nan 0.000 0.469 202 E N 2.776 123.002 120.200 0.043 0.000 2.455 202 E HA 0.033 4.404 4.350 0.036 0.000 0.259 202 E C -1.652 174.967 176.600 0.031 0.000 1.245 202 E CA -0.715 55.700 56.400 0.026 0.000 1.013 202 E CB -0.219 29.467 29.700 -0.023 0.000 0.978 202 E HN 0.468 nan 8.360 nan 0.000 0.479 203 P HA -0.040 nan 4.420 nan 0.000 0.222 203 P C 1.163 178.413 177.300 -0.083 0.000 1.153 203 P CA 0.772 63.846 63.100 -0.042 0.000 0.798 203 P CB 0.229 31.899 31.700 -0.050 0.000 0.796 204 S N -0.445 115.175 115.700 -0.133 0.000 2.357 204 S HA 0.033 4.524 4.470 0.036 0.000 0.221 204 S C 0.911 175.255 174.600 -0.427 0.000 1.031 204 S CA 0.895 58.878 58.200 -0.361 0.000 0.982 204 S CB -0.516 62.267 63.200 -0.695 0.000 0.853 204 S HN 0.079 nan 8.310 nan 0.000 0.458 205 F N 0.270 120.264 119.950 0.074 0.000 2.452 205 F HA 0.737 5.286 4.527 0.036 0.000 0.353 205 F C 0.952 176.706 175.800 -0.076 0.000 1.089 205 F CA -0.514 57.485 58.000 -0.001 0.000 1.080 205 F CB 0.513 39.507 39.000 -0.010 0.000 1.399 205 F HN 0.202 nan 8.300 nan 0.000 0.492 206 G N -1.669 107.187 108.800 0.094 0.000 2.548 206 G HA2 0.596 4.577 3.960 0.036 0.000 0.301 206 G HA3 0.596 4.577 3.960 0.036 0.000 0.301 206 G C -0.875 173.899 174.900 -0.211 0.000 1.349 206 G CA -0.116 44.922 45.100 -0.104 0.000 0.792 206 G HN 1.256 nan 8.290 nan 0.000 0.481 207 G N -1.826 106.723 108.800 -0.418 0.000 2.347 207 G HA2 0.499 4.480 3.960 0.036 0.000 0.224 207 G HA3 0.499 4.480 3.960 0.036 0.000 0.224 207 G C -1.524 172.808 174.900 -0.947 0.000 1.318 207 G CA -0.368 44.339 45.100 -0.654 0.000 1.016 207 G HN 1.043 nan 8.290 nan 0.000 0.469 208 F N -0.808 119.028 119.950 -0.190 0.000 2.598 208 F HA 0.723 5.270 4.527 0.034 0.000 0.327 208 F C -0.226 175.427 175.800 -0.244 0.000 1.057 208 F CA -0.859 57.022 58.000 -0.197 0.000 0.957 208 F CB 1.334 40.275 39.000 -0.099 0.000 1.278 208 F HN 0.500 nan 8.300 nan 0.000 0.484 209 W N 1.650 122.972 121.300 0.037 0.000 2.238 209 W HA 0.421 5.104 4.660 0.037 0.000 0.321 209 W C 0.697 177.122 176.519 -0.157 0.000 1.293 209 W CA -0.277 57.000 57.345 -0.113 0.000 1.204 209 W CB 0.973 30.319 29.460 -0.189 0.000 1.167 209 W HN 0.583 nan 8.180 nan 0.000 0.553 210 S N 2.659 118.417 115.700 0.096 0.000 2.626 210 S HA 0.702 5.193 4.470 0.036 0.000 0.257 210 S C 0.410 174.904 174.600 -0.175 0.000 1.288 210 S CA -0.616 57.558 58.200 -0.043 0.000 0.980 210 S CB 0.687 63.869 63.200 -0.030 0.000 0.975 210 S HN 0.645 nan 8.310 nan 0.000 0.577 211 A N -0.227 122.487 122.820 -0.177 0.000 2.262 211 A HA 0.490 4.831 4.320 0.036 0.000 0.273 211 A C -0.247 177.170 177.584 -0.278 0.000 1.202 211 A CA -0.805 51.090 52.037 -0.237 0.000 0.811 211 A CB -0.408 18.532 19.000 -0.101 0.000 1.159 211 A HN 0.838 nan 8.150 nan 0.000 0.505 212 W N -0.449 120.831 121.300 -0.033 0.000 2.253 212 W HA 0.452 5.134 4.660 0.037 0.000 0.348 212 W C 0.892 177.391 176.519 -0.034 0.000 1.229 212 W CA 0.119 57.436 57.345 -0.047 0.000 1.335 212 W CB 0.781 30.206 29.460 -0.058 0.000 1.165 212 W HN 0.808 nan 8.180 nan 0.000 0.631 213 S N 0.226 116.091 115.700 0.275 0.000 2.693 213 S HA 0.292 4.783 4.470 0.036 0.000 0.276 213 S C -0.211 174.463 174.600 0.123 0.000 1.192 213 S CA -1.056 57.229 58.200 0.141 0.000 0.994 213 S CB 0.990 64.243 63.200 0.089 0.000 1.012 213 S HN 0.380 nan 8.310 nan 0.000 0.550 214 E N 2.812 123.061 120.200 0.081 0.000 2.415 214 E HA 0.223 4.595 4.350 0.036 0.000 0.263 214 E C -1.858 174.774 176.600 0.052 0.000 0.995 214 E CA -1.392 55.044 56.400 0.060 0.000 0.915 214 E CB 0.204 29.933 29.700 0.048 0.000 0.951 214 E HN 0.486 nan 8.360 nan 0.000 0.449 215 P HA 0.195 nan 4.420 nan 0.000 0.277 215 P C -0.614 176.719 177.300 0.056 0.000 1.271 215 P CA -0.430 62.681 63.100 0.018 0.000 0.795 215 P CB 0.874 32.544 31.700 -0.050 0.000 1.101 216 V N -3.560 116.420 119.914 0.111 0.000 2.808 216 V HA 0.615 4.756 4.120 0.036 0.000 0.308 216 V C -0.451 175.757 176.094 0.190 0.000 1.099 216 V CA -0.616 61.776 62.300 0.152 0.000 0.920 216 V CB 1.485 33.420 31.823 0.186 0.000 1.014 216 V HN 0.479 nan 8.190 nan 0.000 0.425 217 S N 3.513 119.277 115.700 0.106 0.000 2.638 217 S HA 0.970 5.461 4.470 0.036 0.000 0.298 217 S C -0.785 173.894 174.600 0.131 0.000 1.111 217 S CA -0.613 57.618 58.200 0.052 0.000 1.027 217 S CB 1.550 64.739 63.200 -0.019 0.000 1.064 217 S HN 1.296 nan 8.310 nan 0.000 0.525 218 L N 2.536 123.835 121.223 0.127 0.000 2.565 218 L HA 0.613 4.975 4.340 0.036 0.000 0.261 218 L C -1.972 174.972 176.870 0.123 0.000 0.932 218 L CA -0.642 54.301 54.840 0.171 0.000 0.878 218 L CB 1.592 43.847 42.059 0.327 0.000 1.333 218 L HN 0.544 nan 8.230 nan 0.000 0.409 219 L N 4.322 125.594 121.223 0.083 0.000 2.265 219 L HA 0.665 5.026 4.340 0.036 0.000 0.288 219 L C 0.165 177.091 176.870 0.093 0.000 1.058 219 L CA 0.664 55.536 54.840 0.054 0.000 0.809 219 L CB 1.182 43.252 42.059 0.018 0.000 1.179 219 L HN 0.840 nan 8.230 nan 0.000 0.429 220 T N 0.000 114.629 114.554 0.125 0.000 3.816 220 T HA 0.000 4.371 4.350 0.036 0.000 0.228 220 T CA 0.000 62.185 62.100 0.142 0.000 1.349 220 T CB 0.000 69.003 68.868 0.226 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658