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 3m6s_1_I DATA FIRST_RESID 0 DATA SEQUENCE GDTLCIGYHA NNSTDTVDTV LEKNVTVTHS VNLLEDKHNG KLcKLRGVAP DATA SEQUENCE LHLGKcNIAG WILGNPEcES LSTASSWSYI VETSSSDNGT cYPGDFIDYE DATA SEQUENCE ELREQLSSVS SFERFEIFPK TSSWPNHDSN KGVTAAcPHA GAKSFYKNLI DATA SEQUENCE WLVKKGNSYP KLSKSYINDK GKEVLVLWGI HHPSTSADQQ SLYQNADAYV DATA SEQUENCE FVGTSKYSKK FKPEIAIRPK VRDQEGRMNY YWTLVEPGDK ITFEATGNLV DATA SEQUENCE VPRYAFAMER NAGSGIIISD TPVHDcNTTc QTPKGAINTS LPFQNIHPIT DATA SEQUENCE IGKcPKYVKS TKLRLATGLR NV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 1 D N 0.167 120.566 120.400 -0.002 0.000 2.380 1 D HA 0.578 5.218 4.640 -0.000 0.000 0.254 1 D C 0.463 176.762 176.300 -0.002 0.000 1.288 1 D CA 0.609 54.608 54.000 -0.002 0.000 1.008 1 D CB 1.335 42.135 40.800 -0.001 0.000 1.099 1 D HN 0.798 nan 8.370 nan 0.000 0.537 2 T N -2.493 112.060 114.554 -0.002 0.000 3.225 2 T HA 0.388 4.738 4.350 -0.000 0.000 0.356 2 T C -0.971 173.728 174.700 -0.002 0.000 1.460 2 T CA -0.937 61.162 62.100 -0.002 0.000 1.126 2 T CB 0.606 69.471 68.868 -0.004 0.000 1.321 2 T HN 0.290 nan 8.240 nan 0.000 0.478 3 L N 2.427 123.649 121.223 -0.001 0.000 2.333 3 L HA 0.755 5.095 4.340 -0.000 0.000 0.280 3 L C -0.891 175.979 176.870 -0.001 0.000 1.004 3 L CA -0.634 54.206 54.840 -0.000 0.000 0.820 3 L CB 1.138 43.198 42.059 0.002 0.000 1.247 3 L HN 1.011 nan 8.230 nan 0.000 0.416 4 C N 4.848 124.146 119.300 -0.004 0.000 2.507 4 C HA 0.578 5.038 4.460 -0.000 0.000 0.319 4 C C 0.046 175.035 174.990 -0.002 0.000 1.208 4 C CA -0.962 58.052 59.018 -0.006 0.000 1.619 4 C CB 1.512 29.242 27.740 -0.017 0.000 2.230 4 C HN 0.466 nan 8.230 nan 0.000 0.492 5 I N 2.715 123.289 120.570 0.007 0.000 2.385 5 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 5 I C 0.690 176.815 176.117 0.013 0.000 0.988 5 I CA 0.574 61.887 61.300 0.022 0.000 1.265 5 I CB 0.531 38.556 38.000 0.041 0.000 1.388 5 I HN 0.952 nan 8.210 nan 0.000 0.480 6 G N 5.425 114.235 108.800 0.016 0.000 2.706 6 G HA2 0.709 4.669 3.960 -0.000 0.000 0.307 6 G HA3 0.709 4.669 3.960 -0.000 0.000 0.307 6 G C -1.980 172.955 174.900 0.058 0.000 1.307 6 G CA -0.449 44.612 45.100 -0.066 0.000 0.790 6 G HN 0.536 nan 8.290 nan 0.000 0.503 7 Y N -2.232 118.092 120.300 0.040 0.000 2.597 7 Y HA 0.736 5.286 4.550 -0.000 0.000 0.340 7 Y C -0.404 175.551 175.900 0.091 0.000 1.097 7 Y CA -1.567 56.573 58.100 0.067 0.000 1.037 7 Y CB 0.699 39.193 38.460 0.057 0.000 1.305 7 Y HN 0.803 nan 8.280 nan 0.000 0.463 8 H N 1.455 120.652 119.070 0.212 0.000 2.972 8 H HA 0.559 5.115 4.556 -0.000 0.000 0.343 8 H C -0.770 174.650 175.328 0.155 0.000 1.054 8 H CA 0.832 56.963 56.048 0.138 0.000 1.412 8 H CB 0.587 30.437 29.762 0.146 0.000 1.385 8 H HN 1.009 nan 8.280 nan 0.000 0.600 9 A N 4.466 126.994 122.820 -0.487 0.000 2.515 9 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 9 A C -0.873 176.327 177.584 -0.641 0.000 1.094 9 A CA -0.392 51.403 52.037 -0.403 0.000 0.718 9 A CB 1.472 20.370 19.000 -0.171 0.000 1.307 9 A HN 0.997 nan 8.150 nan 0.000 0.408 10 N N -0.066 118.423 118.700 -0.351 0.000 3.344 10 N HA 0.211 4.951 4.740 -0.000 0.000 0.296 10 N C 0.145 175.592 175.510 -0.105 0.000 1.571 10 N CA -0.595 52.326 53.050 -0.215 0.000 0.844 10 N CB -0.136 38.283 38.487 -0.112 0.000 1.718 10 N HN 0.248 nan 8.380 nan 0.000 0.589 11 N N 0.003 118.667 118.700 -0.060 0.000 2.069 11 N HA -0.153 4.586 4.740 -0.000 0.000 0.196 11 N C 0.053 175.535 175.510 -0.048 0.000 1.024 11 N CA 1.326 54.351 53.050 -0.041 0.000 0.869 11 N CB -0.600 37.873 38.487 -0.022 0.000 1.035 11 N HN 0.620 nan 8.380 nan 0.000 0.434 12 S N -1.009 114.652 115.700 -0.065 0.000 2.571 12 S HA -0.043 4.427 4.470 -0.000 0.000 0.298 12 S C 1.034 175.607 174.600 -0.045 0.000 1.280 12 S CA 0.926 59.087 58.200 -0.064 0.000 1.052 12 S CB 0.285 63.422 63.200 -0.105 0.000 0.799 12 S HN 0.550 nan 8.310 nan 0.000 0.501 13 T N 0.211 114.746 114.554 -0.032 0.000 3.058 13 T HA 0.223 4.573 4.350 -0.000 0.000 0.278 13 T C -0.417 174.272 174.700 -0.018 0.000 0.974 13 T CA -0.581 61.506 62.100 -0.023 0.000 0.893 13 T CB -0.128 68.729 68.868 -0.018 0.000 1.138 13 T HN 0.538 nan 8.240 nan 0.000 0.529 14 D N 4.236 124.624 120.400 -0.019 0.000 2.533 14 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 14 D C 0.599 176.894 176.300 -0.009 0.000 1.137 14 D CA 0.820 54.813 54.000 -0.011 0.000 0.867 14 D CB 0.976 41.771 40.800 -0.008 0.000 1.170 14 D HN 0.556 nan 8.370 nan 0.000 0.474 15 T N -1.800 112.750 114.554 -0.005 0.000 2.885 15 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 15 T C 0.108 174.807 174.700 -0.002 0.000 1.019 15 T CA -0.948 61.150 62.100 -0.005 0.000 1.010 15 T CB 1.657 70.521 68.868 -0.006 0.000 1.022 15 T HN 0.253 nan 8.240 nan 0.000 0.466 16 V N -1.331 118.582 119.914 -0.002 0.000 3.126 16 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 16 V C -1.426 174.665 176.094 -0.005 0.000 1.138 16 V CA -1.088 61.211 62.300 -0.001 0.000 1.034 16 V CB 2.083 33.908 31.823 0.004 0.000 1.075 16 V HN 0.882 nan 8.190 nan 0.000 0.442 17 D N 1.433 121.828 120.400 -0.008 0.000 2.228 17 D HA 0.725 5.364 4.640 -0.000 0.000 0.247 17 D C 0.128 176.422 176.300 -0.010 0.000 0.995 17 D CA 0.127 54.120 54.000 -0.011 0.000 0.903 17 D CB 2.055 42.845 40.800 -0.016 0.000 1.205 17 D HN 1.113 nan 8.370 nan 0.000 0.459 18 T N -3.263 111.285 114.554 -0.011 0.000 2.883 18 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 18 T C 1.361 176.053 174.700 -0.013 0.000 1.041 18 T CA -0.513 61.581 62.100 -0.011 0.000 1.007 18 T CB 0.875 69.737 68.868 -0.010 0.000 1.220 18 T HN 0.075 nan 8.240 nan 0.000 0.552 19 V N 0.006 119.913 119.914 -0.013 0.000 2.490 19 V HA 0.030 4.150 4.120 -0.000 0.000 0.250 19 V C 2.148 178.235 176.094 -0.012 0.000 1.061 19 V CA 1.351 63.643 62.300 -0.013 0.000 1.064 19 V CB -1.386 30.430 31.823 -0.013 0.000 0.670 19 V HN 0.773 nan 8.190 nan 0.000 0.461 20 L N -0.500 120.716 121.223 -0.011 0.000 2.307 20 L HA 0.372 4.712 4.340 -0.000 0.000 0.211 20 L C 1.182 178.046 176.870 -0.010 0.000 1.099 20 L CA 0.693 55.527 54.840 -0.010 0.000 0.816 20 L CB 0.036 42.089 42.059 -0.010 0.000 0.952 20 L HN 0.445 nan 8.230 nan 0.000 0.455 21 E N 0.120 120.313 120.200 -0.011 0.000 2.308 21 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 21 E C -1.135 175.458 176.600 -0.011 0.000 0.890 21 E CA -0.613 55.781 56.400 -0.010 0.000 0.754 21 E CB 1.949 31.643 29.700 -0.010 0.000 1.207 21 E HN -0.059 nan 8.360 nan 0.000 0.426 22 K N 2.242 122.636 120.400 -0.010 0.000 2.110 22 K HA 0.324 4.644 4.320 -0.000 0.000 0.263 22 K C -0.419 176.175 176.600 -0.009 0.000 0.975 22 K CA -0.654 55.626 56.287 -0.011 0.000 0.895 22 K CB 0.713 33.206 32.500 -0.011 0.000 1.060 22 K HN 0.490 nan 8.250 nan 0.000 0.448 23 N N 0.716 119.410 118.700 -0.009 0.000 2.746 23 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 23 N C -1.502 174.003 175.510 -0.007 0.000 1.055 23 N CA 0.318 53.363 53.050 -0.008 0.000 0.699 23 N CB -0.842 37.640 38.487 -0.008 0.000 0.919 23 N HN 0.218 nan 8.380 nan 0.000 0.548 24 V N 1.251 121.161 119.914 -0.007 0.000 2.383 24 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 24 V C 0.878 176.969 176.094 -0.005 0.000 1.036 24 V CA -0.494 61.802 62.300 -0.006 0.000 0.889 24 V CB 1.707 33.526 31.823 -0.007 0.000 0.985 24 V HN 0.250 nan 8.190 nan 0.000 0.459 25 T N 5.542 120.093 114.554 -0.006 0.000 2.834 25 T HA 0.425 4.775 4.350 -0.000 0.000 0.298 25 T C 0.022 174.718 174.700 -0.006 0.000 0.966 25 T CA -0.136 61.959 62.100 -0.008 0.000 1.141 25 T CB 0.904 69.766 68.868 -0.011 0.000 0.905 25 T HN 0.724 nan 8.240 nan 0.000 0.535 26 V N 0.713 120.622 119.914 -0.007 0.000 3.001 26 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 26 V C 1.131 177.213 176.094 -0.021 0.000 1.099 26 V CA -0.556 61.745 62.300 0.002 0.000 0.989 26 V CB 1.451 33.285 31.823 0.018 0.000 1.040 26 V HN 0.846 nan 8.190 nan 0.000 0.434 27 T N -0.959 113.591 114.554 -0.007 0.000 2.942 27 T HA 0.177 4.527 4.350 -0.000 0.000 0.265 27 T C 0.531 174.985 174.700 -0.410 0.000 1.062 27 T CA 1.319 63.343 62.100 -0.126 0.000 1.139 27 T CB -0.477 68.436 68.868 0.076 0.000 0.883 27 T HN 0.898 nan 8.240 nan 0.000 0.468 28 H N -0.209 118.897 119.070 0.059 0.000 3.016 28 H HA 0.728 5.284 4.556 -0.000 0.000 0.362 28 H C -1.071 174.273 175.328 0.026 0.000 1.233 28 H CA -0.474 55.599 56.048 0.041 0.000 1.124 28 H CB 2.220 32.003 29.762 0.035 0.000 1.850 28 H HN 0.302 nan 8.280 nan 0.000 0.549 29 S N 1.310 117.098 115.700 0.147 0.000 2.578 29 S HA 0.456 4.925 4.470 -0.000 0.000 0.285 29 S C -2.089 172.549 174.600 0.064 0.000 1.126 29 S CA -0.685 57.562 58.200 0.078 0.000 0.878 29 S CB 1.265 64.493 63.200 0.047 0.000 1.091 29 S HN 0.611 nan 8.310 nan 0.000 0.450 30 V N 3.625 123.568 119.914 0.049 0.000 2.638 30 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 30 V C -0.570 175.546 176.094 0.037 0.000 1.052 30 V CA -0.704 61.619 62.300 0.040 0.000 0.885 30 V CB 1.780 33.624 31.823 0.034 0.000 0.999 30 V HN 1.030 nan 8.190 nan 0.000 0.424 31 N N 4.423 123.144 118.700 0.035 0.000 2.497 31 N HA 0.237 4.977 4.740 -0.000 0.000 0.271 31 N C 0.124 175.664 175.510 0.050 0.000 1.142 31 N CA 0.016 53.090 53.050 0.039 0.000 0.965 31 N CB 1.452 39.959 38.487 0.033 0.000 1.077 31 N HN 0.676 nan 8.380 nan 0.000 0.462 32 L N 2.911 124.179 121.223 0.075 0.000 2.640 32 L HA 0.427 4.766 4.340 -0.000 0.000 0.230 32 L C -0.545 176.421 176.870 0.161 0.000 1.123 32 L CA 0.047 54.953 54.840 0.110 0.000 0.900 32 L CB -0.105 42.051 42.059 0.161 0.000 1.146 32 L HN 0.581 nan 8.230 nan 0.000 0.484 33 L N 0.179 121.478 121.223 0.125 0.000 2.319 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 33 L C -0.340 176.581 176.870 0.086 0.000 1.005 33 L CA -0.430 54.491 54.840 0.134 0.000 0.828 33 L CB 1.247 43.358 42.059 0.088 0.000 1.227 33 L HN -0.049 nan 8.230 nan 0.000 0.415 34 E N 2.764 123.017 120.200 0.088 0.000 2.217 34 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 34 E C -0.351 176.298 176.600 0.081 0.000 1.068 34 E CA 0.129 56.571 56.400 0.070 0.000 0.882 34 E CB 0.725 30.462 29.700 0.062 0.000 1.039 34 E HN 0.649 nan 8.360 nan 0.000 0.418 35 D N 3.345 123.785 120.400 0.066 0.000 2.513 35 D HA 0.084 4.724 4.640 -0.000 0.000 0.222 35 D C -0.506 175.834 176.300 0.068 0.000 1.210 35 D CA -0.355 53.691 54.000 0.075 0.000 0.825 35 D CB 0.272 41.104 40.800 0.054 0.000 1.037 35 D HN 0.040 nan 8.370 nan 0.000 0.506 36 K N 1.016 121.446 120.400 0.050 0.000 2.221 36 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 36 K C -0.312 176.317 176.600 0.048 0.000 0.944 36 K CA -0.563 55.722 56.287 -0.003 0.000 0.823 36 K CB 1.631 34.114 32.500 -0.028 0.000 1.113 36 K HN 0.414 nan 8.250 nan 0.000 0.431 37 H N -1.370 117.711 119.070 0.018 0.000 2.855 37 H HA 0.402 4.958 4.556 -0.000 0.000 0.363 37 H C 0.322 175.649 175.328 -0.001 0.000 1.185 37 H CA -0.901 55.153 56.048 0.011 0.000 1.174 37 H CB 0.814 30.586 29.762 0.017 0.000 1.857 37 H HN 0.443 nan 8.280 nan 0.000 0.565 38 N N -0.119 118.665 118.700 0.139 0.000 2.280 38 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 38 N C 1.096 176.662 175.510 0.093 0.000 1.109 38 N CA 0.227 53.301 53.050 0.040 0.000 0.855 38 N CB 0.097 38.593 38.487 0.015 0.000 0.974 38 N HN 1.172 nan 8.380 nan 0.000 0.482 39 G N -0.184 108.827 108.800 0.352 0.000 2.179 39 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 39 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 39 G C -0.392 174.583 174.900 0.124 0.000 1.010 39 G CA 0.686 45.943 45.100 0.262 0.000 0.736 39 G HN 0.553 nan 8.290 nan 0.000 0.513 40 K N -0.874 119.586 120.400 0.100 0.000 2.435 40 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 40 K C -0.028 176.625 176.600 0.087 0.000 0.954 40 K CA -1.010 55.336 56.287 0.098 0.000 0.820 40 K CB 1.871 34.404 32.500 0.054 0.000 1.292 40 K HN 0.074 nan 8.250 nan 0.000 0.436 41 L N 2.399 123.683 121.223 0.103 0.000 2.265 41 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 41 L C -0.491 176.460 176.870 0.135 0.000 1.058 41 L CA -0.728 54.181 54.840 0.115 0.000 0.809 41 L CB 0.682 42.809 42.059 0.114 0.000 1.179 41 L HN 0.641 nan 8.230 nan 0.000 0.429 42 c N 1.687 120.384 118.600 0.162 0.000 2.871 42 c HA 0.435 5.005 4.570 -0.000 0.000 0.351 42 c C 0.219 174.417 174.090 0.180 0.000 1.338 42 c CA -1.231 55.179 56.329 0.134 0.000 1.686 42 c CB 2.138 44.700 42.510 0.087 0.000 2.135 42 c HN 0.668 nan 8.230 nan 0.000 0.476 43 K N 0.757 121.231 120.400 0.123 0.000 2.298 43 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 43 K C -1.046 175.633 176.600 0.132 0.000 1.032 43 K CA -0.161 56.202 56.287 0.127 0.000 0.958 43 K CB 0.571 33.115 32.500 0.073 0.000 0.978 43 K HN 0.342 nan 8.250 nan 0.000 0.472 44 L N 4.490 125.817 121.223 0.173 0.000 2.305 44 L HA 0.265 4.605 4.340 -0.000 0.000 0.284 44 L C -0.361 176.556 176.870 0.078 0.000 1.013 44 L CA -0.034 54.873 54.840 0.112 0.000 0.819 44 L CB 0.796 42.929 42.059 0.124 0.000 1.227 44 L HN 0.535 nan 8.230 nan 0.000 0.417 45 R N 3.768 124.293 120.500 0.043 0.000 3.333 45 R HA -0.194 4.146 4.340 -0.000 0.000 0.256 45 R C 0.931 177.252 176.300 0.035 0.000 1.010 45 R CA 0.780 56.898 56.100 0.031 0.000 0.680 45 R CB -2.720 27.595 30.300 0.025 0.000 1.102 45 R HN 1.191 nan 8.270 nan 0.000 0.440 46 G N -1.521 107.303 108.800 0.039 0.000 2.200 46 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 46 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 46 G C 0.180 175.104 174.900 0.040 0.000 0.993 46 G CA 0.696 45.818 45.100 0.036 0.000 0.701 46 G HN 1.086 nan 8.290 nan 0.000 0.524 47 V N -1.154 118.791 119.914 0.053 0.000 2.540 47 V HA 0.899 5.019 4.120 -0.000 0.000 0.302 47 V C 0.360 176.492 176.094 0.064 0.000 1.035 47 V CA -0.114 62.217 62.300 0.052 0.000 0.873 47 V CB 1.536 33.384 31.823 0.042 0.000 0.992 47 V HN 1.623 nan 8.190 nan 0.000 0.428 48 A N 8.490 131.331 122.820 0.035 0.000 2.425 48 A HA 0.723 5.043 4.320 -0.000 0.000 0.242 48 A C -2.268 175.264 177.584 -0.086 0.000 1.077 48 A CA -1.079 50.950 52.037 -0.013 0.000 0.781 48 A CB -0.145 18.837 19.000 -0.031 0.000 1.020 48 A HN 0.853 nan 8.150 nan 0.000 0.494 49 P HA 0.235 nan 4.420 nan 0.000 0.274 49 P C -0.675 176.382 177.300 -0.405 0.000 1.256 49 P CA -0.420 62.320 63.100 -0.600 0.000 0.795 49 P CB 0.579 31.530 31.700 -1.248 0.000 1.038 50 L N 2.016 122.898 121.223 -0.569 0.000 2.278 50 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 50 L C -0.142 176.352 176.870 -0.626 0.000 1.072 50 L CA -0.293 54.092 54.840 -0.758 0.000 0.819 50 L CB -0.495 40.641 42.059 -1.538 0.000 1.176 50 L HN 0.369 nan 8.230 nan 0.000 0.435 51 H N 4.208 122.956 119.070 -0.537 0.000 2.556 51 H HA 0.362 4.917 4.556 -0.000 0.000 0.310 51 H C 0.353 175.430 175.328 -0.418 0.000 1.057 51 H CA -0.330 55.467 56.048 -0.418 0.000 1.264 51 H CB 1.009 30.594 29.762 -0.294 0.000 1.404 51 H HN 0.766 nan 8.280 nan 0.000 0.462 52 L N 4.046 124.812 121.223 -0.761 0.000 2.307 52 L HA 0.188 4.528 4.340 -0.000 0.000 0.211 52 L C 1.910 178.535 176.870 -0.408 0.000 1.099 52 L CA 0.633 55.134 54.840 -0.565 0.000 0.816 52 L CB -0.508 41.243 42.059 -0.512 0.000 0.952 52 L HN 1.017 nan 8.230 nan 0.000 0.455 53 G N 1.119 109.593 108.800 -0.544 0.000 2.601 53 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.306 53 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.306 53 G C 0.841 175.648 174.900 -0.155 0.000 1.172 53 G CA 0.659 45.619 45.100 -0.234 0.000 0.966 53 G HN 0.243 nan 8.290 nan 0.000 0.542 54 K N 0.172 120.519 120.400 -0.089 0.000 2.442 54 K HA 0.174 4.494 4.320 -0.000 0.000 0.198 54 K C 0.702 177.264 176.600 -0.064 0.000 1.044 54 K CA 0.943 57.195 56.287 -0.058 0.000 0.948 54 K CB -0.192 32.291 32.500 -0.027 0.000 0.762 54 K HN 0.484 nan 8.250 nan 0.000 0.472 55 c N 0.438 118.983 118.600 -0.093 0.000 2.614 55 c HA 0.333 4.903 4.570 -0.000 0.000 0.320 55 c C 0.220 174.256 174.090 -0.091 0.000 1.200 55 c CA -1.679 54.612 56.329 -0.064 0.000 1.700 55 c CB 1.058 43.557 42.510 -0.017 0.000 2.275 55 c HN 0.337 nan 8.230 nan 0.000 0.492 56 N N 0.291 118.963 118.700 -0.047 0.000 2.307 56 N HA 0.156 4.896 4.740 -0.000 0.000 0.230 56 N C 1.184 176.695 175.510 0.002 0.000 1.297 56 N CA -0.095 52.938 53.050 -0.028 0.000 0.884 56 N CB 0.300 38.788 38.487 0.001 0.000 1.115 56 N HN 0.564 nan 8.380 nan 0.000 0.436 57 I N 0.469 121.043 120.570 0.007 0.000 2.208 57 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 57 I C 2.150 178.334 176.117 0.112 0.000 1.097 57 I CA 1.336 62.695 61.300 0.098 0.000 1.363 57 I CB -0.356 37.629 38.000 -0.024 0.000 1.051 57 I HN 0.650 nan 8.210 nan 0.000 0.413 58 A N 0.948 123.787 122.820 0.033 0.000 1.873 58 A HA -0.220 4.099 4.320 -0.000 0.000 0.218 58 A C 2.455 179.990 177.584 -0.081 0.000 1.193 58 A CA 2.259 54.198 52.037 -0.163 0.000 0.629 58 A CB -1.629 17.105 19.000 -0.443 0.000 0.826 58 A HN 0.474 nan 8.150 nan 0.000 0.447 59 G N -1.917 106.867 108.800 -0.027 0.000 2.422 59 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 59 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 59 G C 1.404 176.336 174.900 0.054 0.000 1.146 59 G CA 1.201 46.312 45.100 0.019 0.000 0.769 59 G HN 0.767 nan 8.290 nan 0.000 0.547 60 W N 2.189 123.420 121.300 -0.116 0.000 2.407 60 W HA 0.006 4.666 4.660 -0.000 0.000 0.305 60 W C 2.192 178.648 176.519 -0.103 0.000 1.196 60 W CA 1.666 58.934 57.345 -0.129 0.000 1.311 60 W CB -0.237 29.099 29.460 -0.207 0.000 1.135 60 W HN 0.229 nan 8.180 nan 0.000 0.514 61 I N -0.407 119.797 120.570 -0.609 0.000 2.500 61 I HA -0.084 4.085 4.170 -0.000 0.000 0.252 61 I C 2.154 178.089 176.117 -0.302 0.000 1.142 61 I CA 1.440 62.262 61.300 -0.797 0.000 1.451 61 I CB -1.319 36.246 38.000 -0.726 0.000 1.093 61 I HN 0.002 nan 8.210 nan 0.000 0.430 62 L N 1.477 122.564 121.223 -0.226 0.000 2.217 62 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 62 L C 1.551 178.355 176.870 -0.110 0.000 1.107 62 L CA 0.965 55.647 54.840 -0.263 0.000 0.783 62 L CB -0.911 40.785 42.059 -0.605 0.000 0.919 62 L HN 0.640 nan 8.230 nan 0.000 0.442 63 G N 1.111 109.879 108.800 -0.053 0.000 2.325 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 63 G C 0.021 174.971 174.900 0.083 0.000 1.108 63 G CA -0.083 45.020 45.100 0.006 0.000 0.881 63 G HN 0.361 nan 8.290 nan 0.000 0.494 64 N N 0.376 119.153 118.700 0.127 0.000 2.353 64 N HA 0.093 4.833 4.740 -0.000 0.000 0.248 64 N C -0.459 175.025 175.510 -0.043 0.000 1.240 64 N CA -0.581 52.498 53.050 0.047 0.000 0.862 64 N CB 0.979 39.503 38.487 0.061 0.000 1.086 64 N HN 0.098 nan 8.380 nan 0.000 0.453 65 P HA -0.080 nan 4.420 nan 0.000 0.219 65 P C 0.469 177.736 177.300 -0.055 0.000 1.146 65 P CA 1.104 64.093 63.100 -0.185 0.000 0.808 65 P CB 0.276 31.845 31.700 -0.219 0.000 0.779 66 E N -1.609 118.598 120.200 0.012 0.000 2.482 66 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 66 E C 0.931 177.555 176.600 0.039 0.000 1.047 66 E CA 0.560 56.990 56.400 0.050 0.000 0.869 66 E CB -0.529 29.193 29.700 0.037 0.000 0.836 66 E HN 0.315 nan 8.360 nan 0.000 0.520 67 c N 0.242 118.862 118.600 0.033 0.000 2.855 67 c HA 0.209 4.779 4.570 -0.000 0.000 0.279 67 c C 1.419 175.552 174.090 0.071 0.000 1.270 67 c CA -0.492 55.871 56.329 0.056 0.000 1.702 67 c CB -0.815 41.749 42.510 0.090 0.000 1.949 67 c HN 0.264 nan 8.230 nan 0.000 0.618 68 E N 1.182 121.411 120.200 0.048 0.000 2.411 68 E HA 0.044 4.394 4.350 -0.000 0.000 0.204 68 E C 1.420 178.051 176.600 0.051 0.000 1.059 68 E CA -0.053 56.377 56.400 0.049 0.000 1.112 68 E CB 0.161 29.872 29.700 0.019 0.000 1.168 68 E HN 0.685 nan 8.360 nan 0.000 0.445 69 S N -0.842 114.886 115.700 0.046 0.000 2.548 69 S HA 0.148 4.618 4.470 -0.000 0.000 0.215 69 S C 0.663 175.276 174.600 0.022 0.000 0.976 69 S CA -0.330 57.890 58.200 0.034 0.000 0.908 69 S CB 0.049 63.265 63.200 0.027 0.000 0.781 69 S HN 0.151 nan 8.310 nan 0.000 0.519 70 L N 3.794 125.034 121.223 0.028 0.000 2.278 70 L HA 0.327 4.667 4.340 -0.000 0.000 0.287 70 L C 0.463 177.354 176.870 0.033 0.000 1.072 70 L CA -0.555 54.289 54.840 0.007 0.000 0.819 70 L CB 0.835 42.886 42.059 -0.014 0.000 1.176 70 L HN 0.261 nan 8.230 nan 0.000 0.435 71 S N 1.172 116.880 115.700 0.013 0.000 2.498 71 S HA 0.065 4.535 4.470 -0.000 0.000 0.281 71 S C 0.242 174.869 174.600 0.046 0.000 1.265 71 S CA -0.661 57.559 58.200 0.034 0.000 1.071 71 S CB 0.884 64.096 63.200 0.020 0.000 0.894 71 S HN 0.632 nan 8.310 nan 0.000 0.491 72 T N 3.111 117.736 114.554 0.118 0.000 2.762 72 T HA 0.570 4.920 4.350 -0.000 0.000 0.303 72 T C 0.211 175.050 174.700 0.232 0.000 0.977 72 T CA -0.420 61.804 62.100 0.207 0.000 0.961 72 T CB -0.315 68.755 68.868 0.338 0.000 0.944 72 T HN 0.988 nan 8.240 nan 0.000 0.481 73 A N 3.632 126.577 122.820 0.210 0.000 2.286 73 A HA 0.578 4.898 4.320 -0.000 0.000 0.286 73 A C 1.310 179.134 177.584 0.401 0.000 1.097 73 A CA -0.326 51.856 52.037 0.241 0.000 0.821 73 A CB 0.573 19.674 19.000 0.168 0.000 1.076 73 A HN 1.074 nan 8.150 nan 0.000 0.490 74 S N -0.301 115.583 115.700 0.305 0.000 2.671 74 S HA 0.369 4.838 4.470 -0.000 0.000 0.220 74 S C 0.342 175.051 174.600 0.181 0.000 0.951 74 S CA 0.398 58.786 58.200 0.313 0.000 0.932 74 S CB -0.286 63.039 63.200 0.209 0.000 0.777 74 S HN 0.776 nan 8.310 nan 0.000 0.508 75 S N 0.829 116.635 115.700 0.176 0.000 2.563 75 S HA 0.631 5.101 4.470 -0.000 0.000 0.279 75 S C -1.955 172.731 174.600 0.144 0.000 1.155 75 S CA -1.012 57.179 58.200 -0.014 0.000 0.928 75 S CB 0.821 64.033 63.200 0.020 0.000 1.107 75 S HN 0.667 nan 8.310 nan 0.000 0.462 76 W N 1.802 123.056 121.300 -0.076 0.000 3.137 76 W HA 0.607 5.267 4.660 -0.000 0.000 0.324 76 W C 0.307 176.778 176.519 -0.080 0.000 1.253 76 W CA -0.447 56.821 57.345 -0.128 0.000 1.183 76 W CB 0.331 29.647 29.460 -0.241 0.000 1.424 76 W HN 0.454 nan 8.180 nan 0.000 0.566 77 S N -0.273 115.531 115.700 0.174 0.000 2.503 77 S HA 0.354 4.824 4.470 -0.000 0.000 0.215 77 S C -0.213 174.608 174.600 0.369 0.000 1.003 77 S CA 0.839 59.159 58.200 0.200 0.000 0.910 77 S CB -0.474 62.875 63.200 0.248 0.000 0.790 77 S HN 0.980 nan 8.310 nan 0.000 0.514 78 Y N -1.493 118.913 120.300 0.175 0.000 2.814 78 Y HA 0.675 5.225 4.550 -0.000 0.000 0.348 78 Y C -1.910 173.999 175.900 0.016 0.000 1.245 78 Y CA -2.097 56.062 58.100 0.098 0.000 1.086 78 Y CB 0.313 38.777 38.460 0.007 0.000 1.373 78 Y HN -0.028 nan 8.280 nan 0.000 0.451 79 I N 2.042 122.571 120.570 -0.069 0.000 2.569 79 I HA 0.626 4.796 4.170 -0.000 0.000 0.296 79 I C -1.121 174.847 176.117 -0.248 0.000 1.028 79 I CA -1.406 59.683 61.300 -0.352 0.000 1.082 79 I CB 2.150 39.919 38.000 -0.385 0.000 1.264 79 I HN 0.477 nan 8.210 nan 0.000 0.429 80 V N 5.486 125.188 119.914 -0.354 0.000 2.409 80 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 80 V C -0.216 175.656 176.094 -0.370 0.000 1.020 80 V CA -0.611 61.548 62.300 -0.236 0.000 0.848 80 V CB 1.551 33.323 31.823 -0.086 0.000 0.990 80 V HN 0.705 nan 8.190 nan 0.000 0.430 81 E N 2.010 122.048 120.200 -0.270 0.000 2.222 81 E HA 0.626 4.975 4.350 -0.000 0.000 0.267 81 E C -0.142 176.337 176.600 -0.201 0.000 0.963 81 E CA -0.572 55.662 56.400 -0.277 0.000 0.837 81 E CB 2.195 31.772 29.700 -0.205 0.000 1.183 81 E HN 0.811 nan 8.360 nan 0.000 0.403 82 T N -2.181 112.260 114.554 -0.188 0.000 2.948 82 T HA 0.148 4.498 4.350 -0.000 0.000 0.285 82 T C 1.182 175.839 174.700 -0.073 0.000 1.019 82 T CA -0.287 61.752 62.100 -0.101 0.000 1.013 82 T CB 1.394 70.218 68.868 -0.072 0.000 1.117 82 T HN 0.426 nan 8.240 nan 0.000 0.533 83 S N -0.136 115.538 115.700 -0.044 0.000 2.500 83 S HA -0.071 4.399 4.470 -0.000 0.000 0.239 83 S C 1.761 176.342 174.600 -0.031 0.000 0.989 83 S CA 0.951 59.131 58.200 -0.033 0.000 0.951 83 S CB -0.688 62.501 63.200 -0.019 0.000 0.759 83 S HN 0.862 nan 8.310 nan 0.000 0.523 84 S N 0.463 116.142 115.700 -0.037 0.000 2.572 84 S HA 0.319 4.789 4.470 -0.000 0.000 0.228 84 S C 0.129 174.702 174.600 -0.045 0.000 0.963 84 S CA -0.607 57.574 58.200 -0.032 0.000 0.939 84 S CB -0.372 62.814 63.200 -0.023 0.000 0.804 84 S HN 0.348 nan 8.310 nan 0.000 0.480 85 S N 2.389 118.051 115.700 -0.063 0.000 2.494 85 S HA 0.285 4.755 4.470 -0.000 0.000 0.312 85 S C -0.171 174.399 174.600 -0.051 0.000 1.121 85 S CA -0.397 57.757 58.200 -0.078 0.000 1.068 85 S CB 0.741 63.871 63.200 -0.116 0.000 1.141 85 S HN 0.463 nan 8.310 nan 0.000 0.527 86 D N 2.319 122.696 120.400 -0.038 0.000 2.318 86 D HA 0.103 4.743 4.640 -0.000 0.000 0.294 86 D C -0.390 175.900 176.300 -0.017 0.000 1.091 86 D CA 0.188 54.174 54.000 -0.024 0.000 0.883 86 D CB 0.203 40.992 40.800 -0.018 0.000 1.545 86 D HN 0.388 nan 8.370 nan 0.000 0.513 87 N N 0.389 119.079 118.700 -0.016 0.000 2.401 87 N HA 0.485 5.225 4.740 -0.000 0.000 0.255 87 N C 0.377 175.884 175.510 -0.005 0.000 1.110 87 N CA 0.013 53.060 53.050 -0.006 0.000 0.949 87 N CB 1.767 40.254 38.487 0.000 0.000 1.110 87 N HN 0.097 nan 8.380 nan 0.000 0.490 88 G N 0.276 109.071 108.800 -0.008 0.000 3.259 88 G HA2 0.148 4.108 3.960 -0.000 0.000 0.193 88 G HA3 0.148 4.108 3.960 -0.000 0.000 0.193 88 G C -0.564 174.332 174.900 -0.007 0.000 1.457 88 G CA -0.429 44.652 45.100 -0.031 0.000 0.771 88 G HN 0.439 nan 8.290 nan 0.000 0.765 89 T N 0.058 114.577 114.554 -0.059 0.000 2.775 89 T HA 0.283 4.633 4.350 -0.000 0.000 0.287 89 T C 1.450 176.228 174.700 0.131 0.000 0.909 89 T CA 0.178 62.270 62.100 -0.014 0.000 1.081 89 T CB 0.114 68.882 68.868 -0.167 0.000 0.891 89 T HN 0.794 nan 8.240 nan 0.000 0.544 90 c N 2.094 120.802 118.600 0.180 0.000 2.464 90 c HA 0.233 4.802 4.570 -0.000 0.000 0.278 90 c C 1.003 175.192 174.090 0.164 0.000 1.375 90 c CA -0.878 55.502 56.329 0.085 0.000 1.761 90 c CB -1.612 40.877 42.510 -0.035 0.000 1.944 90 c HN 0.811 nan 8.230 nan 0.000 0.509 91 Y N 4.439 124.863 120.300 0.206 0.000 2.350 91 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 91 Y C -2.192 173.879 175.900 0.286 0.000 1.006 91 Y CA -2.767 55.489 58.100 0.260 0.000 1.166 91 Y CB 0.593 39.253 38.460 0.333 0.000 1.168 91 Y HN 0.161 nan 8.280 nan 0.000 0.502 92 P HA 0.388 nan 4.420 nan 0.000 0.271 92 P C -0.225 177.219 177.300 0.241 0.000 1.216 92 P CA 0.243 63.424 63.100 0.134 0.000 0.776 92 P CB 1.285 32.979 31.700 -0.010 0.000 0.881 93 G N 1.342 110.272 108.800 0.216 0.000 2.315 93 G HA2 0.225 4.185 3.960 -0.000 0.000 0.294 93 G HA3 0.225 4.185 3.960 -0.000 0.000 0.294 93 G C -2.005 172.978 174.900 0.137 0.000 1.300 93 G CA -0.717 44.473 45.100 0.150 0.000 0.843 93 G HN 0.372 nan 8.290 nan 0.000 0.527 94 D N -0.230 120.204 120.400 0.056 0.000 2.255 94 D HA 0.482 5.122 4.640 -0.000 0.000 0.249 94 D C -0.909 175.432 176.300 0.069 0.000 1.078 94 D CA 0.082 54.116 54.000 0.058 0.000 0.896 94 D CB 1.801 42.608 40.800 0.011 0.000 1.194 94 D HN 0.147 nan 8.370 nan 0.000 0.429 95 F N 2.334 122.260 119.950 -0.040 0.000 2.313 95 F HA 0.318 4.845 4.527 -0.000 0.000 0.369 95 F C -0.336 175.452 175.800 -0.020 0.000 1.109 95 F CA -1.029 56.923 58.000 -0.080 0.000 1.132 95 F CB 0.180 38.983 39.000 -0.329 0.000 1.291 95 F HN 0.124 nan 8.300 nan 0.000 0.496 96 I N 5.933 126.556 120.570 0.088 0.000 2.556 96 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 96 I C 0.427 176.796 176.117 0.420 0.000 1.114 96 I CA 0.305 61.675 61.300 0.117 0.000 1.418 96 I CB 0.218 38.123 38.000 -0.160 0.000 1.394 96 I HN 0.529 nan 8.210 nan 0.000 0.552 97 D N 4.286 124.913 120.400 0.378 0.000 2.708 97 D HA -0.298 4.342 4.640 -0.000 0.000 0.236 97 D C 0.784 177.466 176.300 0.637 0.000 1.146 97 D CA 0.633 54.913 54.000 0.467 0.000 0.662 97 D CB -0.882 40.172 40.800 0.424 0.000 1.059 97 D HN 0.626 nan 8.370 nan 0.000 0.428 98 Y N 0.958 121.432 120.300 0.289 0.000 2.114 98 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 98 Y C 2.066 177.901 175.900 -0.108 0.000 1.143 98 Y CA 2.314 60.393 58.100 -0.034 0.000 1.135 98 Y CB -0.115 38.227 38.460 -0.196 0.000 0.980 98 Y HN -0.015 nan 8.280 nan 0.000 0.499 99 E N 0.329 120.436 120.200 -0.154 0.000 2.118 99 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 99 E C 2.102 178.623 176.600 -0.132 0.000 0.992 99 E CA 1.606 57.856 56.400 -0.250 0.000 0.804 99 E CB -0.222 29.417 29.700 -0.101 0.000 0.741 99 E HN 0.479 nan 8.360 nan 0.000 0.458 100 E N -0.002 120.226 120.200 0.047 0.000 2.106 100 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 100 E C 2.084 178.709 176.600 0.041 0.000 0.984 100 E CA 0.475 56.956 56.400 0.135 0.000 0.806 100 E CB -0.215 29.680 29.700 0.325 0.000 0.750 100 E HN 0.187 nan 8.360 nan 0.000 0.458 101 L N 1.907 123.061 121.223 -0.115 0.000 2.017 101 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 101 L C 2.271 178.915 176.870 -0.376 0.000 1.073 101 L CA 1.765 56.245 54.840 -0.599 0.000 0.745 101 L CB -0.280 41.192 42.059 -0.978 0.000 0.894 101 L HN 0.001 nan 8.230 nan 0.000 0.432 102 R N -0.994 119.280 120.500 -0.376 0.000 2.115 102 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 102 R C 2.010 178.204 176.300 -0.176 0.000 1.111 102 R CA 1.066 56.975 56.100 -0.319 0.000 0.976 102 R CB -0.729 29.295 30.300 -0.461 0.000 0.870 102 R HN 0.439 nan 8.270 nan 0.000 0.445 103 E N 1.651 121.768 120.200 -0.138 0.000 2.077 103 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 103 E C 1.928 178.514 176.600 -0.023 0.000 0.989 103 E CA 1.327 57.692 56.400 -0.060 0.000 0.800 103 E CB 0.060 29.746 29.700 -0.025 0.000 0.746 103 E HN 0.469 nan 8.360 nan 0.000 0.452 104 Q N -0.447 119.334 119.800 -0.031 0.000 2.378 104 Q HA -0.051 4.288 4.340 -0.000 0.000 0.205 104 Q C 1.483 177.496 176.000 0.022 0.000 0.954 104 Q CA 0.318 56.128 55.803 0.011 0.000 0.901 104 Q CB 0.263 29.026 28.738 0.042 0.000 0.981 104 Q HN 0.053 nan 8.270 nan 0.000 0.483 105 L N -0.700 120.531 121.223 0.013 0.000 2.640 105 L HA 0.150 4.489 4.340 -0.000 0.000 0.230 105 L C 1.759 178.761 176.870 0.220 0.000 1.123 105 L CA 0.725 55.637 54.840 0.119 0.000 0.900 105 L CB 0.009 42.124 42.059 0.094 0.000 1.146 105 L HN -0.018 nan 8.230 nan 0.000 0.484 106 S N -0.892 114.877 115.700 0.116 0.000 2.400 106 S HA -0.161 4.309 4.470 -0.000 0.000 0.234 106 S C 0.975 175.721 174.600 0.243 0.000 1.049 106 S CA 1.569 59.852 58.200 0.138 0.000 1.039 106 S CB -0.130 63.107 63.200 0.062 0.000 0.856 106 S HN 0.496 nan 8.310 nan 0.000 0.465 107 S N -0.546 115.193 115.700 0.065 0.000 2.590 107 S HA 0.480 4.949 4.470 -0.000 0.000 0.286 107 S C -1.181 173.203 174.600 -0.361 0.000 1.147 107 S CA -0.517 57.580 58.200 -0.171 0.000 0.963 107 S CB 1.100 64.281 63.200 -0.032 0.000 1.124 107 S HN 0.467 nan 8.310 nan 0.000 0.458 108 V N 2.810 122.266 119.914 -0.763 0.000 2.841 108 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 108 V C 0.567 176.382 176.094 -0.465 0.000 1.090 108 V CA -0.040 61.924 62.300 -0.561 0.000 0.930 108 V CB 1.679 33.102 31.823 -0.667 0.000 1.014 108 V HN 1.005 nan 8.190 nan 0.000 0.425 109 S N 1.664 117.231 115.700 -0.223 0.000 2.548 109 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 109 S C 0.734 175.284 174.600 -0.084 0.000 0.976 109 S CA 0.437 58.556 58.200 -0.136 0.000 0.908 109 S CB -0.066 63.092 63.200 -0.070 0.000 0.781 109 S HN 1.679 nan 8.310 nan 0.000 0.519 110 S N -0.184 115.476 115.700 -0.067 0.000 2.548 110 S HA 0.677 5.147 4.470 -0.000 0.000 0.278 110 S C -2.149 172.528 174.600 0.128 0.000 1.150 110 S CA -0.688 57.528 58.200 0.027 0.000 0.907 110 S CB 1.289 64.507 63.200 0.028 0.000 1.108 110 S HN 0.371 nan 8.310 nan 0.000 0.459 111 F N 3.224 123.182 119.950 0.014 0.000 2.722 111 F HA 0.524 5.050 4.527 -0.000 0.000 0.336 111 F C -1.091 174.846 175.800 0.229 0.000 1.216 111 F CA -0.159 57.915 58.000 0.124 0.000 1.065 111 F CB 1.369 40.439 39.000 0.117 0.000 1.325 111 F HN 0.723 nan 8.300 nan 0.000 0.524 112 E N 6.191 126.321 120.200 -0.116 0.000 2.263 112 E HA 0.352 4.701 4.350 -0.000 0.000 0.268 112 E C -1.460 175.142 176.600 0.004 0.000 0.884 112 E CA -0.949 55.467 56.400 0.027 0.000 0.766 112 E CB 1.886 31.617 29.700 0.052 0.000 1.196 112 E HN 0.797 nan 8.360 nan 0.000 0.416 113 R N 4.739 125.287 120.500 0.079 0.000 2.297 113 R HA 0.457 4.796 4.340 -0.000 0.000 0.308 113 R C -1.082 175.272 176.300 0.089 0.000 1.029 113 R CA -0.193 55.867 56.100 -0.067 0.000 0.929 113 R CB 0.438 30.733 30.300 -0.009 0.000 1.046 113 R HN 0.439 nan 8.270 nan 0.000 0.461 114 F N -0.348 119.499 119.950 -0.171 0.000 2.662 114 F HA 0.383 4.909 4.527 -0.000 0.000 0.312 114 F C -1.226 174.511 175.800 -0.104 0.000 1.113 114 F CA -1.213 56.758 58.000 -0.048 0.000 0.951 114 F CB 1.519 40.454 39.000 -0.110 0.000 1.344 114 F HN 0.436 nan 8.300 nan 0.000 0.462 115 E N 2.592 122.689 120.200 -0.172 0.000 1.963 115 E HA 0.296 4.646 4.350 -0.000 0.000 0.274 115 E C 0.943 177.251 176.600 -0.486 0.000 1.061 115 E CA -0.326 55.721 56.400 -0.587 0.000 0.847 115 E CB 0.476 29.884 29.700 -0.488 0.000 1.083 115 E HN 0.718 nan 8.360 nan 0.000 0.402 116 I N 1.183 121.239 120.570 -0.856 0.000 2.252 116 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 116 I C 0.252 175.945 176.117 -0.706 0.000 1.102 116 I CA 0.870 61.611 61.300 -0.931 0.000 1.385 116 I CB -0.105 36.979 38.000 -1.526 0.000 1.064 116 I HN 0.262 nan 8.210 nan 0.000 0.414 117 F N 2.916 122.692 119.950 -0.290 0.000 2.451 117 F HA 0.517 5.044 4.527 -0.000 0.000 0.367 117 F C -2.557 173.101 175.800 -0.236 0.000 1.100 117 F CA -3.588 54.275 58.000 -0.228 0.000 1.171 117 F CB 0.041 38.985 39.000 -0.092 0.000 1.405 117 F HN -0.276 nan 8.300 nan 0.000 0.482 118 P HA -0.015 nan 4.420 nan 0.000 0.261 118 P C 1.061 178.315 177.300 -0.076 0.000 1.183 118 P CA 0.104 63.139 63.100 -0.108 0.000 0.761 118 P CB 0.887 32.537 31.700 -0.084 0.000 0.785 119 K N 2.687 123.077 120.400 -0.017 0.000 2.063 119 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 119 K C 1.834 178.468 176.600 0.056 0.000 1.048 119 K CA 1.911 58.251 56.287 0.088 0.000 0.928 119 K CB -0.427 32.128 32.500 0.091 0.000 0.713 119 K HN 0.307 nan 8.250 nan 0.000 0.442 120 T N -0.589 113.971 114.554 0.009 0.000 2.833 120 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 120 T C 1.466 176.149 174.700 -0.028 0.000 1.054 120 T CA 1.737 63.839 62.100 0.004 0.000 1.135 120 T CB -0.106 68.764 68.868 0.002 0.000 0.869 120 T HN 0.511 nan 8.240 nan 0.000 0.466 121 S N -1.517 114.133 115.700 -0.084 0.000 2.733 121 S HA 0.313 4.783 4.470 -0.000 0.000 0.247 121 S C 1.723 176.174 174.600 -0.248 0.000 1.043 121 S CA -0.105 58.023 58.200 -0.120 0.000 1.066 121 S CB 0.333 63.478 63.200 -0.092 0.000 1.045 121 S HN 0.233 nan 8.310 nan 0.000 0.586 122 S N 0.679 116.108 115.700 -0.452 0.000 2.478 122 S HA 0.238 4.707 4.470 -0.000 0.000 0.222 122 S C -0.491 173.415 174.600 -1.157 0.000 1.008 122 S CA -0.096 57.508 58.200 -0.992 0.000 0.928 122 S CB -0.175 62.142 63.200 -1.472 0.000 0.781 122 S HN 0.804 nan 8.310 nan 0.000 0.518 123 W N 2.039 123.307 121.300 -0.053 0.000 2.104 123 W HA 0.388 5.048 4.660 -0.000 0.000 0.291 123 W C -2.299 174.217 176.519 -0.005 0.000 0.936 123 W CA -1.573 55.752 57.345 -0.033 0.000 1.856 123 W CB 0.426 29.852 29.460 -0.057 0.000 2.036 123 W HN 0.012 nan 8.180 nan 0.000 0.393 124 P HA -0.065 nan 4.420 nan 0.000 0.229 124 P C 0.617 177.928 177.300 0.018 0.000 1.160 124 P CA 1.240 64.367 63.100 0.045 0.000 0.777 124 P CB 0.540 32.238 31.700 -0.003 0.000 0.814 125 N N -0.959 117.752 118.700 0.019 0.000 2.203 125 N HA 0.071 4.811 4.740 -0.000 0.000 0.207 125 N C -0.250 174.945 175.510 -0.525 0.000 1.130 125 N CA 0.159 53.078 53.050 -0.218 0.000 0.861 125 N CB 0.109 38.431 38.487 -0.275 0.000 1.005 125 N HN 0.373 nan 8.380 nan 0.000 0.507 126 H N -1.225 117.800 119.070 -0.076 0.000 2.928 126 H HA 0.265 4.820 4.556 -0.000 0.000 0.371 126 H C -1.056 174.222 175.328 -0.083 0.000 1.186 126 H CA -0.789 55.163 56.048 -0.159 0.000 1.134 126 H CB 1.557 31.146 29.762 -0.288 0.000 1.824 126 H HN -0.181 nan 8.280 nan 0.000 0.554 127 D N 0.644 121.054 120.400 0.016 0.000 2.347 127 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 127 D C 0.273 176.551 176.300 -0.038 0.000 1.149 127 D CA -0.024 53.963 54.000 -0.021 0.000 0.850 127 D CB 0.888 41.651 40.800 -0.061 0.000 1.061 127 D HN 0.617 nan 8.370 nan 0.000 0.487 128 S N 2.535 118.232 115.700 -0.005 0.000 2.554 128 S HA 0.122 4.591 4.470 -0.000 0.000 0.226 128 S C 0.858 175.451 174.600 -0.011 0.000 0.980 128 S CA -0.380 57.817 58.200 -0.004 0.000 0.939 128 S CB 0.280 63.538 63.200 0.098 0.000 0.832 128 S HN 0.321 nan 8.310 nan 0.000 0.486 129 N N 2.011 120.690 118.700 -0.036 0.000 2.463 129 N HA 0.175 4.915 4.740 -0.000 0.000 0.183 129 N C 0.208 175.667 175.510 -0.086 0.000 1.064 129 N CA 0.482 53.510 53.050 -0.036 0.000 0.879 129 N CB 0.076 38.552 38.487 -0.018 0.000 1.148 129 N HN 0.458 nan 8.380 nan 0.000 0.451 130 K N 1.001 121.317 120.400 -0.140 0.000 3.100 130 K HA 0.260 4.580 4.320 -0.000 0.000 0.256 130 K C 0.364 176.751 176.600 -0.354 0.000 1.146 130 K CA -0.196 55.967 56.287 -0.208 0.000 1.233 130 K CB 0.095 32.465 32.500 -0.216 0.000 1.226 130 K HN 0.002 nan 8.250 nan 0.000 0.442 131 G N 0.851 109.451 108.800 -0.334 0.000 4.373 131 G HA2 0.381 4.340 3.960 -0.000 0.000 0.337 131 G HA3 0.381 4.340 3.960 -0.000 0.000 0.337 131 G C -1.071 173.567 174.900 -0.437 0.000 1.442 131 G CA -0.202 44.560 45.100 -0.564 0.000 1.150 131 G HN 0.136 nan 8.290 nan 0.000 0.517 132 V N 0.172 119.860 119.914 -0.376 0.000 3.087 132 V HA 0.885 5.005 4.120 -0.000 0.000 0.306 132 V C -0.732 175.348 176.094 -0.023 0.000 1.187 132 V CA -0.389 61.860 62.300 -0.084 0.000 0.999 132 V CB 2.738 34.536 31.823 -0.041 0.000 1.049 132 V HN 0.515 nan 8.190 nan 0.000 0.431 133 T N 2.366 117.012 114.554 0.154 0.000 2.889 133 T HA 0.618 4.968 4.350 -0.000 0.000 0.315 133 T C 0.659 175.462 174.700 0.171 0.000 1.291 133 T CA 0.416 62.641 62.100 0.209 0.000 1.028 133 T CB 1.844 70.992 68.868 0.467 0.000 1.235 133 T HN 1.108 nan 8.240 nan 0.000 0.491 134 A N 1.760 124.661 122.820 0.135 0.000 2.119 134 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 134 A C 2.290 179.932 177.584 0.095 0.000 1.153 134 A CA 1.652 53.745 52.037 0.093 0.000 0.692 134 A CB -0.819 18.220 19.000 0.065 0.000 0.799 134 A HN 1.096 nan 8.150 nan 0.000 0.458 135 A N -1.549 121.354 122.820 0.139 0.000 2.066 135 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 135 A C 0.987 178.624 177.584 0.088 0.000 1.157 135 A CA 1.171 53.269 52.037 0.103 0.000 0.670 135 A CB -0.563 18.497 19.000 0.101 0.000 0.804 135 A HN 0.560 nan 8.150 nan 0.000 0.453 136 c N 1.436 120.100 118.600 0.108 0.000 3.003 136 c HA 0.429 4.999 4.570 -0.000 0.000 0.241 136 c C -2.709 171.414 174.090 0.054 0.000 1.224 136 c CA -1.737 54.605 56.329 0.021 0.000 1.560 136 c CB 0.277 42.726 42.510 -0.102 0.000 1.768 136 c HN 0.367 nan 8.230 nan 0.000 0.440 137 P HA 0.202 nan 4.420 nan 0.000 0.284 137 P C -0.155 177.226 177.300 0.134 0.000 1.253 137 P CA 0.518 63.669 63.100 0.085 0.000 0.800 137 P CB 1.303 33.039 31.700 0.060 0.000 0.961 138 H N 2.202 121.283 119.070 0.018 0.000 4.661 138 H HA 0.415 4.970 4.556 -0.000 0.000 0.141 138 H C 0.464 175.801 175.328 0.014 0.000 1.436 138 H CA -0.395 55.662 56.048 0.015 0.000 1.052 138 H CB 0.542 30.317 29.762 0.023 0.000 1.383 138 H HN 0.365 nan 8.280 nan 0.000 0.422 139 A N 0.447 123.113 122.820 -0.256 0.000 2.900 139 A HA 0.264 4.584 4.320 -0.000 0.000 0.246 139 A C 1.239 178.773 177.584 -0.084 0.000 1.725 139 A CA 0.917 52.801 52.037 -0.255 0.000 1.400 139 A CB -1.675 17.149 19.000 -0.293 0.000 0.973 139 A HN 0.922 nan 8.150 nan 0.000 0.635 140 G N -0.951 107.827 108.800 -0.036 0.000 2.320 140 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.242 140 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.242 140 G C 0.647 175.557 174.900 0.017 0.000 1.033 140 G CA 0.308 45.404 45.100 -0.006 0.000 0.620 140 G HN 1.872 nan 8.290 nan 0.000 0.517 141 A N 0.296 123.134 122.820 0.030 0.000 2.264 141 A HA 0.712 5.031 4.320 -0.000 0.000 0.304 141 A C 0.524 178.148 177.584 0.067 0.000 1.100 141 A CA 0.043 52.106 52.037 0.043 0.000 0.839 141 A CB 0.470 19.496 19.000 0.042 0.000 1.121 141 A HN 0.429 nan 8.150 nan 0.000 0.496 142 K N 0.683 121.117 120.400 0.057 0.000 2.489 142 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 142 K C 0.121 176.778 176.600 0.094 0.000 1.000 142 K CA 0.495 56.825 56.287 0.071 0.000 1.012 142 K CB 0.402 32.930 32.500 0.046 0.000 0.903 142 K HN 0.607 nan 8.250 nan 0.000 0.485 143 S N 1.536 117.311 115.700 0.125 0.000 2.880 143 S HA 0.732 5.202 4.470 -0.000 0.000 0.308 143 S C -1.906 172.838 174.600 0.240 0.000 1.195 143 S CA -0.749 57.539 58.200 0.146 0.000 0.866 143 S CB 0.679 63.951 63.200 0.120 0.000 1.254 143 S HN 0.446 nan 8.310 nan 0.000 0.571 144 F N -0.097 119.831 119.950 -0.037 0.000 2.831 144 F HA 0.588 5.114 4.527 -0.000 0.000 0.318 144 F C -1.729 173.989 175.800 -0.138 0.000 1.174 144 F CA -1.243 56.706 58.000 -0.085 0.000 0.918 144 F CB 0.414 39.464 39.000 0.082 0.000 1.364 144 F HN 0.664 nan 8.300 nan 0.000 0.475 145 Y N 3.111 122.995 120.300 -0.694 0.000 2.597 145 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 145 Y C 1.559 177.387 175.900 -0.121 0.000 1.216 145 Y CA 0.084 57.924 58.100 -0.434 0.000 1.463 145 Y CB 0.423 38.526 38.460 -0.596 0.000 1.303 145 Y HN 0.351 nan 8.280 nan 0.000 0.576 146 K N 1.236 121.683 120.400 0.078 0.000 2.217 146 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 146 K C 0.496 177.213 176.600 0.194 0.000 1.051 146 K CA 1.055 57.402 56.287 0.100 0.000 0.952 146 K CB 0.063 32.565 32.500 0.004 0.000 0.736 146 K HN 0.629 nan 8.250 nan 0.000 0.453 147 N N 0.408 119.202 118.700 0.156 0.000 2.299 147 N HA 0.121 4.861 4.740 -0.000 0.000 0.187 147 N C 0.382 175.982 175.510 0.149 0.000 1.099 147 N CA 0.332 53.500 53.050 0.197 0.000 0.867 147 N CB 0.482 39.034 38.487 0.108 0.000 0.974 147 N HN 0.090 nan 8.380 nan 0.000 0.477 148 L N 0.214 121.534 121.223 0.161 0.000 2.301 148 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 148 L C -0.476 176.603 176.870 0.348 0.000 1.016 148 L CA -0.845 54.114 54.840 0.198 0.000 0.821 148 L CB 2.243 44.407 42.059 0.175 0.000 1.346 148 L HN -0.248 nan 8.230 nan 0.000 0.429 149 I N 0.179 120.910 120.570 0.269 0.000 2.498 149 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 149 I C -1.282 174.923 176.117 0.148 0.000 1.032 149 I CA -0.271 61.169 61.300 0.233 0.000 1.073 149 I CB 2.542 40.590 38.000 0.079 0.000 1.251 149 I HN 0.554 nan 8.210 nan 0.000 0.426 150 W N 8.583 129.755 121.300 -0.214 0.000 2.226 150 W HA 0.412 5.072 4.660 -0.000 0.000 0.379 150 W C -0.911 175.439 176.519 -0.282 0.000 0.923 150 W CA -1.132 55.984 57.345 -0.381 0.000 1.524 150 W CB -0.072 28.860 29.460 -0.880 0.000 1.552 150 W HN 0.298 nan 8.180 nan 0.000 0.337 151 L N 5.171 126.426 121.223 0.053 0.000 2.456 151 L HA 0.226 4.565 4.340 -0.000 0.000 0.272 151 L C 0.340 177.305 176.870 0.159 0.000 1.189 151 L CA -0.116 54.692 54.840 -0.053 0.000 0.846 151 L CB 0.398 42.273 42.059 -0.306 0.000 1.111 151 L HN -0.079 nan 8.230 nan 0.000 0.475 152 V N 2.319 122.271 119.914 0.063 0.000 3.078 152 V HA 0.271 4.391 4.120 -0.000 0.000 0.311 152 V C -0.409 175.771 176.094 0.144 0.000 1.138 152 V CA -1.090 61.256 62.300 0.076 0.000 1.007 152 V CB 2.525 34.196 31.823 -0.254 0.000 1.045 152 V HN 0.823 nan 8.190 nan 0.000 0.432 153 K N 2.166 122.697 120.400 0.218 0.000 2.469 153 K HA 0.164 4.484 4.320 -0.000 0.000 0.274 153 K C -0.447 176.152 176.600 -0.001 0.000 0.983 153 K CA -0.020 56.369 56.287 0.170 0.000 0.974 153 K CB 0.726 33.339 32.500 0.187 0.000 0.913 153 K HN 0.492 nan 8.250 nan 0.000 0.493 154 K N 1.915 122.277 120.400 -0.062 0.000 2.263 154 K HA 0.194 4.513 4.320 -0.000 0.000 0.272 154 K C 0.454 177.017 176.600 -0.062 0.000 1.033 154 K CA 0.470 56.709 56.287 -0.079 0.000 0.884 154 K CB 0.921 33.348 32.500 -0.122 0.000 1.107 154 K HN 0.916 nan 8.250 nan 0.000 0.460 155 G N 3.924 112.695 108.800 -0.049 0.000 2.602 155 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.310 155 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.310 155 G C 0.444 175.329 174.900 -0.026 0.000 1.183 155 G CA 0.437 45.515 45.100 -0.038 0.000 0.979 155 G HN 0.661 nan 8.290 nan 0.000 0.545 156 N N 1.074 119.764 118.700 -0.018 0.000 2.234 156 N HA 0.461 5.201 4.740 -0.000 0.000 0.227 156 N C -0.440 175.081 175.510 0.017 0.000 1.151 156 N CA 0.790 53.840 53.050 -0.001 0.000 0.865 156 N CB 0.912 39.398 38.487 -0.003 0.000 1.066 156 N HN 0.448 nan 8.380 nan 0.000 0.515 157 S N -0.185 115.522 115.700 0.011 0.000 2.538 157 S HA 0.381 4.851 4.470 -0.000 0.000 0.288 157 S C -1.835 172.797 174.600 0.052 0.000 1.108 157 S CA -0.415 57.799 58.200 0.023 0.000 0.971 157 S CB 0.931 64.115 63.200 -0.027 0.000 1.041 157 S HN 0.202 nan 8.310 nan 0.000 0.483 158 Y N 5.931 126.231 120.300 0.001 0.000 2.805 158 Y HA 0.443 4.993 4.550 -0.000 0.000 0.339 158 Y C -2.477 173.460 175.900 0.063 0.000 1.012 158 Y CA -2.089 56.041 58.100 0.051 0.000 1.262 158 Y CB 0.891 39.435 38.460 0.139 0.000 1.100 158 Y HN 0.428 nan 8.280 nan 0.000 0.559 159 P HA 0.071 nan 4.420 nan 0.000 0.274 159 P C -0.683 176.749 177.300 0.221 0.000 1.231 159 P CA -0.509 62.636 63.100 0.075 0.000 0.790 159 P CB 0.950 32.617 31.700 -0.056 0.000 0.951 160 K N 2.909 123.416 120.400 0.179 0.000 2.437 160 K HA -0.012 4.308 4.320 -0.000 0.000 0.277 160 K C -0.245 176.452 176.600 0.160 0.000 1.073 160 K CA 0.051 56.433 56.287 0.158 0.000 1.105 160 K CB -0.331 32.244 32.500 0.125 0.000 0.881 160 K HN 0.536 nan 8.250 nan 0.000 0.475 161 L N 2.793 124.095 121.223 0.131 0.000 2.334 161 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 161 L C -0.749 176.176 176.870 0.091 0.000 1.075 161 L CA -0.165 54.724 54.840 0.081 0.000 0.804 161 L CB 1.620 43.563 42.059 -0.194 0.000 1.174 161 L HN 0.627 nan 8.230 nan 0.000 0.438 162 S N 3.498 119.265 115.700 0.113 0.000 2.668 162 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 162 S C -1.289 173.362 174.600 0.085 0.000 1.170 162 S CA -0.676 57.590 58.200 0.111 0.000 0.994 162 S CB 1.124 64.382 63.200 0.097 0.000 1.051 162 S HN 0.703 nan 8.310 nan 0.000 0.484 163 K N 1.951 122.412 120.400 0.101 0.000 2.550 163 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 163 K C -1.456 175.243 176.600 0.165 0.000 0.943 163 K CA -0.254 56.035 56.287 0.004 0.000 0.806 163 K CB 1.963 34.315 32.500 -0.247 0.000 1.289 163 K HN 0.500 nan 8.250 nan 0.000 0.435 164 S N 1.890 117.727 115.700 0.229 0.000 2.600 164 S HA 0.586 5.056 4.470 -0.000 0.000 0.300 164 S C -1.858 173.075 174.600 0.554 0.000 1.087 164 S CA -0.643 57.771 58.200 0.358 0.000 0.965 164 S CB 1.061 64.377 63.200 0.195 0.000 1.089 164 S HN 0.493 nan 8.310 nan 0.000 0.496 165 Y N 2.223 122.723 120.300 0.333 0.000 2.386 165 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 165 Y C -1.236 174.732 175.900 0.114 0.000 1.002 165 Y CA -1.180 57.036 58.100 0.193 0.000 1.068 165 Y CB 0.513 39.000 38.460 0.044 0.000 1.203 165 Y HN 0.656 nan 8.280 nan 0.000 0.443 166 I N 3.683 123.904 120.570 -0.581 0.000 2.395 166 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 166 I C 0.097 175.657 176.117 -0.928 0.000 1.023 166 I CA -0.671 60.311 61.300 -0.530 0.000 1.350 166 I CB 0.904 38.743 38.000 -0.269 0.000 1.409 166 I HN 0.612 nan 8.210 nan 0.000 0.507 167 N N 5.626 124.033 118.700 -0.488 0.000 2.406 167 N HA -0.028 4.711 4.740 -0.000 0.000 0.269 167 N C 0.218 175.635 175.510 -0.155 0.000 1.210 167 N CA -0.201 52.706 53.050 -0.239 0.000 0.966 167 N CB 0.256 38.760 38.487 0.028 0.000 1.293 167 N HN 0.721 nan 8.380 nan 0.000 0.491 168 D N 1.553 121.853 120.400 -0.167 0.000 2.342 168 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 168 D C 0.629 176.885 176.300 -0.074 0.000 1.101 168 D CA 0.012 53.950 54.000 -0.103 0.000 0.837 168 D CB 0.305 41.041 40.800 -0.107 0.000 0.938 168 D HN 0.174 nan 8.370 nan 0.000 0.508 169 K N 0.150 120.517 120.400 -0.056 0.000 2.418 169 K HA 0.222 4.541 4.320 -0.000 0.000 0.195 169 K C 1.682 178.258 176.600 -0.041 0.000 1.035 169 K CA 0.877 57.116 56.287 -0.080 0.000 1.003 169 K CB -0.238 32.199 32.500 -0.106 0.000 0.793 169 K HN 0.278 nan 8.250 nan 0.000 0.494 170 G N 0.353 109.142 108.800 -0.018 0.000 2.284 170 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 170 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 170 G C 0.030 174.937 174.900 0.012 0.000 0.997 170 G CA 1.099 46.196 45.100 -0.006 0.000 0.621 170 G HN 0.397 nan 8.290 nan 0.000 0.534 171 K N 0.906 121.319 120.400 0.021 0.000 2.303 171 K HA 0.615 4.935 4.320 -0.000 0.000 0.233 171 K C 0.317 176.961 176.600 0.073 0.000 1.046 171 K CA -0.575 55.738 56.287 0.044 0.000 0.895 171 K CB 1.022 33.548 32.500 0.045 0.000 1.220 171 K HN 0.482 nan 8.250 nan 0.000 0.470 172 E N 0.328 120.587 120.200 0.097 0.000 2.366 172 E HA 0.256 4.606 4.350 -0.000 0.000 0.266 172 E C -0.684 176.020 176.600 0.173 0.000 1.051 172 E CA -0.929 55.552 56.400 0.135 0.000 0.884 172 E CB 1.266 31.053 29.700 0.145 0.000 1.006 172 E HN 0.259 nan 8.360 nan 0.000 0.417 173 V N 2.685 122.731 119.914 0.219 0.000 2.540 173 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 173 V C -0.918 175.342 176.094 0.277 0.000 1.035 173 V CA -1.151 61.309 62.300 0.267 0.000 0.873 173 V CB 1.433 33.472 31.823 0.360 0.000 0.992 173 V HN 0.660 nan 8.190 nan 0.000 0.428 174 L N 7.547 128.949 121.223 0.298 0.000 2.281 174 L HA 0.702 5.042 4.340 -0.000 0.000 0.285 174 L C -0.247 176.820 176.870 0.329 0.000 1.074 174 L CA 0.352 55.400 54.840 0.347 0.000 0.817 174 L CB 1.344 43.615 42.059 0.353 0.000 1.168 174 L HN 0.875 nan 8.230 nan 0.000 0.434 175 V N 6.535 126.661 119.914 0.354 0.000 2.540 175 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 175 V C -0.961 175.421 176.094 0.480 0.000 1.035 175 V CA -0.558 61.946 62.300 0.340 0.000 0.873 175 V CB 1.807 33.803 31.823 0.289 0.000 0.992 175 V HN 0.727 nan 8.190 nan 0.000 0.428 176 L N 6.580 128.037 121.223 0.390 0.000 2.333 176 L HA 0.923 5.263 4.340 -0.000 0.000 0.269 176 L C -0.439 176.663 176.870 0.387 0.000 1.010 176 L CA -0.128 54.889 54.840 0.295 0.000 0.818 176 L CB 1.898 44.034 42.059 0.128 0.000 1.306 176 L HN 0.972 nan 8.230 nan 0.000 0.430 177 W N 0.372 121.734 121.300 0.104 0.000 2.988 177 W HA 0.901 5.561 4.660 -0.000 0.000 0.355 177 W C -0.754 175.750 176.519 -0.025 0.000 1.233 177 W CA -1.153 56.207 57.345 0.026 0.000 1.176 177 W CB 1.156 30.679 29.460 0.105 0.000 1.477 177 W HN 0.644 nan 8.180 nan 0.000 0.582 178 G N 0.627 109.453 108.800 0.042 0.000 2.574 178 G HA2 0.713 4.672 3.960 -0.000 0.000 0.299 178 G HA3 0.713 4.672 3.960 -0.000 0.000 0.299 178 G C -2.046 172.752 174.900 -0.169 0.000 1.298 178 G CA -1.095 43.877 45.100 -0.213 0.000 0.952 178 G HN 1.260 nan 8.290 nan 0.000 0.477 179 I N -0.906 119.501 120.570 -0.272 0.000 2.545 179 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 179 I C -0.716 175.148 176.117 -0.421 0.000 1.040 179 I CA -0.915 60.184 61.300 -0.335 0.000 1.068 179 I CB 2.270 40.032 38.000 -0.396 0.000 1.251 179 I HN 0.625 nan 8.210 nan 0.000 0.424 180 H N 6.251 124.993 119.070 -0.546 0.000 2.467 180 H HA 0.432 4.988 4.556 -0.000 0.000 0.326 180 H C -1.222 173.853 175.328 -0.422 0.000 1.094 180 H CA -0.664 55.107 56.048 -0.462 0.000 1.253 180 H CB 0.960 30.480 29.762 -0.404 0.000 1.439 180 H HN 0.702 nan 8.280 nan 0.000 0.479 181 H N 6.185 124.906 119.070 -0.581 0.000 2.718 181 H HA 0.220 4.776 4.556 -0.000 0.000 0.295 181 H C -2.383 172.669 175.328 -0.460 0.000 1.051 181 H CA -1.766 54.062 56.048 -0.367 0.000 1.260 181 H CB 1.373 31.048 29.762 -0.146 0.000 1.403 181 H HN 0.508 nan 8.280 nan 0.000 0.488 182 P HA -0.035 nan 4.420 nan 0.000 0.271 182 P C 1.134 178.473 177.300 0.065 0.000 1.233 182 P CA 0.090 63.184 63.100 -0.011 0.000 0.789 182 P CB 1.105 32.892 31.700 0.146 0.000 0.951 183 S N -0.662 115.104 115.700 0.110 0.000 2.371 183 S HA -0.001 4.468 4.470 -0.000 0.000 0.224 183 S C 0.730 175.374 174.600 0.072 0.000 1.029 183 S CA 1.640 59.896 58.200 0.093 0.000 0.978 183 S CB -0.417 62.848 63.200 0.109 0.000 0.833 183 S HN 0.782 nan 8.310 nan 0.000 0.466 184 T N -2.692 111.907 114.554 0.075 0.000 2.843 184 T HA 0.491 4.841 4.350 -0.000 0.000 0.302 184 T C 0.709 175.446 174.700 0.061 0.000 1.232 184 T CA -0.302 61.833 62.100 0.059 0.000 1.009 184 T CB 1.345 70.243 68.868 0.049 0.000 1.254 184 T HN -0.133 nan 8.240 nan 0.000 0.504 185 S N 0.701 116.432 115.700 0.051 0.000 2.374 185 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 185 S C 2.474 177.100 174.600 0.043 0.000 1.037 185 S CA 1.502 59.731 58.200 0.049 0.000 1.024 185 S CB -0.972 62.252 63.200 0.039 0.000 0.861 185 S HN 0.973 nan 8.310 nan 0.000 0.456 186 A N 2.026 124.867 122.820 0.034 0.000 1.908 186 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 186 A C 1.887 179.482 177.584 0.018 0.000 1.181 186 A CA 1.750 53.801 52.037 0.023 0.000 0.627 186 A CB -0.616 18.396 19.000 0.019 0.000 0.818 186 A HN 0.383 nan 8.150 nan 0.000 0.445 187 D N -1.097 119.324 120.400 0.035 0.000 2.123 187 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 187 D C 2.117 178.430 176.300 0.022 0.000 0.976 187 D CA 1.671 55.691 54.000 0.035 0.000 0.831 187 D CB -0.362 40.490 40.800 0.087 0.000 0.974 187 D HN 0.564 nan 8.370 nan 0.000 0.469 188 Q N 1.146 120.992 119.800 0.076 0.000 2.045 188 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 188 Q C 2.034 178.072 176.000 0.064 0.000 0.991 188 Q CA 1.791 57.674 55.803 0.132 0.000 0.851 188 Q CB -0.380 28.445 28.738 0.145 0.000 0.911 188 Q HN 0.214 nan 8.270 nan 0.000 0.418 189 Q N -0.704 119.119 119.800 0.038 0.000 2.119 189 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 189 Q C 2.158 178.142 176.000 -0.026 0.000 0.972 189 Q CA 1.611 57.427 55.803 0.021 0.000 0.847 189 Q CB -0.294 28.457 28.738 0.023 0.000 0.903 189 Q HN 0.486 nan 8.270 nan 0.000 0.433 190 S N -0.141 115.527 115.700 -0.054 0.000 2.382 190 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 190 S C 1.934 176.427 174.600 -0.177 0.000 1.027 190 S CA 0.935 59.081 58.200 -0.090 0.000 0.991 190 S CB -0.049 63.104 63.200 -0.077 0.000 0.823 190 S HN 0.412 nan 8.310 nan 0.000 0.469 191 L N -1.169 119.866 121.223 -0.315 0.000 2.202 191 L HA 0.144 4.484 4.340 -0.000 0.000 0.205 191 L C 1.316 177.810 176.870 -0.627 0.000 1.083 191 L CA 0.801 55.261 54.840 -0.633 0.000 0.790 191 L CB -0.112 41.303 42.059 -1.074 0.000 0.942 191 L HN 0.375 nan 8.230 nan 0.000 0.452 192 Y N -2.503 117.793 120.300 -0.006 0.000 2.527 192 Y HA 0.208 4.758 4.550 -0.000 0.000 0.247 192 Y C 1.522 177.404 175.900 -0.029 0.000 1.138 192 Y CA -0.273 57.781 58.100 -0.077 0.000 1.228 192 Y CB 0.323 38.598 38.460 -0.308 0.000 1.252 192 Y HN -0.005 nan 8.280 nan 0.000 0.531 193 Q N 0.488 120.339 119.800 0.085 0.000 2.540 193 Q HA -0.261 4.079 4.340 -0.000 0.000 0.186 193 Q C -0.636 175.406 176.000 0.069 0.000 2.876 193 Q CA 2.089 57.937 55.803 0.074 0.000 0.213 193 Q CB -1.524 27.275 28.738 0.101 0.000 0.199 193 Q HN 0.464 nan 8.270 nan 0.000 0.403 194 N N 1.508 120.248 118.700 0.067 0.000 2.416 194 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 194 N C -0.342 175.196 175.510 0.047 0.000 1.195 194 N CA 0.817 53.896 53.050 0.048 0.000 0.943 194 N CB 0.759 39.263 38.487 0.029 0.000 1.115 194 N HN 0.564 nan 8.380 nan 0.000 0.481 195 A N 1.749 124.600 122.820 0.052 0.000 2.466 195 A HA 0.079 4.399 4.320 -0.000 0.000 0.238 195 A C 0.844 178.459 177.584 0.051 0.000 1.074 195 A CA 0.032 52.101 52.037 0.053 0.000 0.774 195 A CB 0.019 19.048 19.000 0.048 0.000 1.015 195 A HN 0.765 nan 8.150 nan 0.000 0.498 196 D N -1.660 118.773 120.400 0.055 0.000 2.746 196 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 196 D C 0.264 176.615 176.300 0.085 0.000 1.129 196 D CA 1.199 55.241 54.000 0.070 0.000 0.691 196 D CB -1.379 39.463 40.800 0.069 0.000 1.077 196 D HN 1.094 nan 8.370 nan 0.000 0.432 197 A N 0.428 123.267 122.820 0.031 0.000 2.296 197 A HA 0.598 4.918 4.320 -0.000 0.000 0.264 197 A C 0.058 177.690 177.584 0.078 0.000 1.097 197 A CA 0.211 52.227 52.037 -0.036 0.000 0.811 197 A CB 0.478 19.347 19.000 -0.218 0.000 1.072 197 A HN 0.686 nan 8.150 nan 0.000 0.495 198 Y N -2.650 117.632 120.300 -0.031 0.000 2.625 198 Y HA 0.710 5.260 4.550 -0.000 0.000 0.338 198 Y C -1.130 174.794 175.900 0.039 0.000 1.123 198 Y CA -1.486 56.626 58.100 0.021 0.000 1.046 198 Y CB 0.938 39.427 38.460 0.048 0.000 1.299 198 Y HN 0.459 nan 8.280 nan 0.000 0.464 199 V N 2.502 122.560 119.914 0.240 0.000 2.709 199 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 199 V C -1.447 174.944 176.094 0.495 0.000 1.062 199 V CA -0.761 61.667 62.300 0.213 0.000 0.901 199 V CB 1.848 33.747 31.823 0.128 0.000 1.003 199 V HN 0.780 nan 8.190 nan 0.000 0.425 200 F N 4.149 124.252 119.950 0.254 0.000 2.540 200 F HA 0.850 5.377 4.527 -0.000 0.000 0.317 200 F C -0.947 174.874 175.800 0.034 0.000 1.104 200 F CA -0.566 57.539 58.000 0.175 0.000 0.913 200 F CB 1.930 41.015 39.000 0.141 0.000 1.170 200 F HN 0.284 nan 8.300 nan 0.000 0.450 201 V N 4.514 123.721 119.914 -1.178 0.000 2.656 201 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 201 V C -0.189 175.186 176.094 -1.199 0.000 1.051 201 V CA -0.485 61.155 62.300 -1.100 0.000 0.893 201 V CB 1.532 32.777 31.823 -0.964 0.000 0.999 201 V HN 1.058 nan 8.190 nan 0.000 0.426 202 G N 1.821 110.204 108.800 -0.695 0.000 2.706 202 G HA2 0.770 4.730 3.960 -0.000 0.000 0.297 202 G HA3 0.770 4.730 3.960 -0.000 0.000 0.297 202 G C -0.597 174.271 174.900 -0.053 0.000 1.403 202 G CA 0.166 45.145 45.100 -0.202 0.000 0.954 202 G HN 0.882 nan 8.290 nan 0.000 0.500 203 T N -2.473 112.121 114.554 0.066 0.000 2.565 203 T HA 0.529 4.879 4.350 -0.000 0.000 0.266 203 T C 1.316 176.067 174.700 0.084 0.000 0.905 203 T CA 0.367 62.507 62.100 0.066 0.000 1.122 203 T CB 1.061 69.974 68.868 0.075 0.000 1.437 203 T HN 0.257 nan 8.240 nan 0.000 0.506 204 S N 0.306 116.051 115.700 0.074 0.000 2.428 204 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 204 S C 1.441 176.082 174.600 0.068 0.000 1.014 204 S CA 0.537 58.775 58.200 0.063 0.000 0.957 204 S CB -0.240 62.991 63.200 0.051 0.000 0.784 204 S HN 0.513 nan 8.310 nan 0.000 0.499 205 K N -0.752 119.703 120.400 0.093 0.000 2.435 205 K HA 0.278 4.598 4.320 -0.000 0.000 0.199 205 K C -0.246 176.419 176.600 0.107 0.000 1.153 205 K CA -0.001 56.340 56.287 0.089 0.000 0.974 205 K CB 0.104 32.662 32.500 0.096 0.000 0.997 205 K HN 0.378 nan 8.250 nan 0.000 0.547 206 Y N 0.895 121.193 120.300 -0.003 0.000 2.387 206 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 206 Y C -0.695 175.170 175.900 -0.059 0.000 1.067 206 Y CA -0.645 57.438 58.100 -0.029 0.000 1.114 206 Y CB 1.684 40.129 38.460 -0.025 0.000 1.208 206 Y HN -0.129 nan 8.280 nan 0.000 0.458 207 S N 6.118 121.504 115.700 -0.523 0.000 2.652 207 S HA 0.478 4.947 4.470 -0.000 0.000 0.273 207 S C -1.873 172.416 174.600 -0.520 0.000 1.172 207 S CA -0.807 57.205 58.200 -0.314 0.000 1.009 207 S CB 0.525 63.742 63.200 0.029 0.000 1.094 207 S HN 0.760 nan 8.310 nan 0.000 0.471 208 K N 3.273 123.312 120.400 -0.601 0.000 2.550 208 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 208 K C -1.617 174.627 176.600 -0.593 0.000 0.943 208 K CA -0.682 55.231 56.287 -0.623 0.000 0.806 208 K CB 1.562 33.559 32.500 -0.838 0.000 1.289 208 K HN 0.546 nan 8.250 nan 0.000 0.435 209 K N 3.940 124.124 120.400 -0.360 0.000 2.138 209 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 209 K C -1.411 174.977 176.600 -0.353 0.000 0.965 209 K CA -0.546 55.676 56.287 -0.108 0.000 0.868 209 K CB 0.638 33.175 32.500 0.062 0.000 1.083 209 K HN 0.397 nan 8.250 nan 0.000 0.443 210 F N 2.318 122.327 119.950 0.097 0.000 2.540 210 F HA 0.454 4.981 4.527 -0.000 0.000 0.317 210 F C 0.079 175.936 175.800 0.094 0.000 1.104 210 F CA -0.901 57.139 58.000 0.067 0.000 0.913 210 F CB 1.970 40.979 39.000 0.014 0.000 1.170 210 F HN 0.205 nan 8.300 nan 0.000 0.450 211 K N 2.659 123.222 120.400 0.271 0.000 2.318 211 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 211 K C -2.776 173.947 176.600 0.204 0.000 0.942 211 K CA -2.071 54.333 56.287 0.195 0.000 0.808 211 K CB 2.155 34.744 32.500 0.148 0.000 1.189 211 K HN 0.211 nan 8.250 nan 0.000 0.428 212 P HA 0.060 nan 4.420 nan 0.000 0.271 212 P C -1.226 176.233 177.300 0.265 0.000 1.220 212 P CA -0.043 63.153 63.100 0.160 0.000 0.768 212 P CB 0.475 32.195 31.700 0.033 0.000 0.848 213 E N 2.802 123.279 120.200 0.461 0.000 2.042 213 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 213 E C -0.299 176.357 176.600 0.094 0.000 0.975 213 E CA -0.352 56.123 56.400 0.125 0.000 0.799 213 E CB 0.075 29.701 29.700 -0.122 0.000 1.131 213 E HN 0.416 nan 8.360 nan 0.000 0.423 214 I N 3.103 123.726 120.570 0.087 0.000 2.337 214 I HA 0.388 4.557 4.170 -0.000 0.000 0.291 214 I C 0.170 176.314 176.117 0.046 0.000 1.046 214 I CA 0.147 61.490 61.300 0.072 0.000 1.324 214 I CB 0.764 38.807 38.000 0.072 0.000 1.409 214 I HN 0.450 nan 8.210 nan 0.000 0.494 215 A N 6.514 129.358 122.820 0.041 0.000 2.567 215 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 215 A C -1.204 176.401 177.584 0.034 0.000 1.048 215 A CA -0.657 51.398 52.037 0.030 0.000 0.661 215 A CB 0.918 19.927 19.000 0.015 0.000 1.288 215 A HN 0.689 nan 8.150 nan 0.000 0.424 216 I N 0.993 121.581 120.570 0.030 0.000 2.312 216 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 216 I C 0.029 176.159 176.117 0.023 0.000 1.031 216 I CA -0.402 60.917 61.300 0.032 0.000 1.293 216 I CB 0.489 38.509 38.000 0.032 0.000 1.403 216 I HN 0.668 nan 8.210 nan 0.000 0.484 217 R N 7.034 127.549 120.500 0.024 0.000 2.543 217 R HA 0.538 4.877 4.340 -0.000 0.000 0.268 217 R C -2.430 173.879 176.300 0.015 0.000 1.067 217 R CA -1.532 54.578 56.100 0.016 0.000 1.142 217 R CB -0.088 30.222 30.300 0.016 0.000 1.110 217 R HN 0.463 nan 8.270 nan 0.000 0.549 218 P HA -0.013 nan 4.420 nan 0.000 0.266 218 P C -0.842 176.460 177.300 0.003 0.000 1.195 218 P CA 0.131 63.236 63.100 0.008 0.000 0.768 218 P CB 0.440 32.143 31.700 0.006 0.000 0.838 219 K N 1.521 121.922 120.400 0.002 0.000 2.472 219 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 219 K C -0.530 176.061 176.600 -0.015 0.000 1.028 219 K CA 0.264 56.548 56.287 -0.006 0.000 1.045 219 K CB 0.110 32.609 32.500 -0.002 0.000 0.902 219 K HN 0.212 nan 8.250 nan 0.000 0.478 220 V N 4.626 124.520 119.914 -0.033 0.000 2.577 220 V HA 0.231 4.351 4.120 -0.000 0.000 0.303 220 V C 0.084 176.140 176.094 -0.063 0.000 1.042 220 V CA -0.920 61.357 62.300 -0.038 0.000 0.872 220 V CB 1.569 33.373 31.823 -0.032 0.000 0.998 220 V HN 0.869 nan 8.190 nan 0.000 0.423 221 R N 2.845 123.321 120.500 -0.039 0.000 3.387 221 R HA -0.258 4.082 4.340 -0.000 0.000 0.254 221 R C 0.459 176.733 176.300 -0.044 0.000 1.006 221 R CA 0.973 57.051 56.100 -0.036 0.000 0.677 221 R CB -1.315 28.962 30.300 -0.039 0.000 1.063 221 R HN 1.025 nan 8.270 nan 0.000 0.453 222 D N -1.720 118.662 120.400 -0.031 0.000 3.077 222 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 222 D C -0.758 175.530 176.300 -0.020 0.000 1.125 222 D CA 1.710 55.702 54.000 -0.015 0.000 0.970 222 D CB -0.044 40.758 40.800 0.004 0.000 1.110 222 D HN 0.359 nan 8.370 nan 0.000 0.419 223 Q N -0.101 119.658 119.800 -0.067 0.000 2.312 223 Q HA 0.445 4.785 4.340 -0.000 0.000 0.263 223 Q C 0.575 176.557 176.000 -0.030 0.000 0.995 223 Q CA -0.260 55.495 55.803 -0.081 0.000 0.853 223 Q CB 1.604 30.138 28.738 -0.341 0.000 1.300 223 Q HN 0.377 nan 8.270 nan 0.000 0.448 224 E N 0.709 120.931 120.200 0.037 0.000 2.431 224 E HA 0.160 4.510 4.350 -0.000 0.000 0.200 224 E C 0.770 177.418 176.600 0.081 0.000 0.995 224 E CA 0.065 56.495 56.400 0.048 0.000 0.915 224 E CB 0.691 30.421 29.700 0.050 0.000 0.930 224 E HN 0.679 nan 8.360 nan 0.000 0.496 225 G N 0.820 109.711 108.800 0.151 0.000 2.563 225 G HA2 0.357 4.317 3.960 -0.000 0.000 0.283 225 G HA3 0.357 4.317 3.960 -0.000 0.000 0.283 225 G C -0.001 175.035 174.900 0.227 0.000 1.309 225 G CA -0.428 44.789 45.100 0.195 0.000 1.022 225 G HN -0.108 nan 8.290 nan 0.000 0.501 226 R N -1.227 119.435 120.500 0.270 0.000 2.774 226 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 226 R C -1.096 175.406 176.300 0.337 0.000 1.000 226 R CA -0.770 55.524 56.100 0.324 0.000 0.906 226 R CB 1.996 32.386 30.300 0.150 0.000 1.227 226 R HN 0.503 nan 8.270 nan 0.000 0.468 227 M N 1.794 121.552 119.600 0.264 0.000 2.253 227 M HA 0.389 4.869 4.480 -0.000 0.000 0.314 227 M C -0.951 175.066 176.300 -0.472 0.000 1.019 227 M CA -0.725 54.477 55.300 -0.164 0.000 0.932 227 M CB 1.900 34.273 32.600 -0.378 0.000 1.606 227 M HN 0.324 nan 8.290 nan 0.000 0.430 228 N N 2.502 120.934 118.700 -0.447 0.000 2.456 228 N HA 0.468 5.208 4.740 -0.000 0.000 0.296 228 N C -1.738 173.235 175.510 -0.894 0.000 1.102 228 N CA -0.161 52.571 53.050 -0.529 0.000 0.924 228 N CB 1.236 39.629 38.487 -0.157 0.000 1.186 228 N HN 0.415 nan 8.380 nan 0.000 0.492 229 Y N 0.899 120.764 120.300 -0.725 0.000 2.393 229 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 229 Y C -0.554 174.622 175.900 -1.206 0.000 0.988 229 Y CA -0.625 56.916 58.100 -0.932 0.000 1.078 229 Y CB 1.120 38.839 38.460 -1.236 0.000 1.203 229 Y HN 0.398 nan 8.280 nan 0.000 0.453 230 Y N 1.984 121.782 120.300 -0.837 0.000 2.576 230 Y HA 0.552 5.102 4.550 -0.000 0.000 0.346 230 Y C -0.756 174.556 175.900 -0.979 0.000 1.018 230 Y CA -1.604 55.907 58.100 -0.982 0.000 1.050 230 Y CB 2.125 39.673 38.460 -1.519 0.000 1.280 230 Y HN 0.675 nan 8.280 nan 0.000 0.474 231 W N 0.214 121.169 121.300 -0.574 0.000 3.118 231 W HA 0.741 5.401 4.660 -0.000 0.000 0.328 231 W C -2.010 174.484 176.519 -0.042 0.000 1.239 231 W CA -1.036 56.154 57.345 -0.259 0.000 1.176 231 W CB 1.545 31.006 29.460 0.001 0.000 1.433 231 W HN 0.608 nan 8.180 nan 0.000 0.562 232 T N 1.256 115.981 114.554 0.284 0.000 2.853 232 T HA 0.588 4.937 4.350 -0.000 0.000 0.311 232 T C -1.687 173.221 174.700 0.347 0.000 1.307 232 T CA -0.638 61.523 62.100 0.100 0.000 1.019 232 T CB 1.587 70.368 68.868 -0.145 0.000 1.264 232 T HN 0.455 nan 8.240 nan 0.000 0.497 233 L N 3.335 124.736 121.223 0.296 0.000 2.265 233 L HA 0.576 4.915 4.340 -0.000 0.000 0.289 233 L C -0.327 176.667 176.870 0.206 0.000 1.033 233 L CA -0.988 54.031 54.840 0.299 0.000 0.814 233 L CB 1.657 43.905 42.059 0.315 0.000 1.203 233 L HN 0.398 nan 8.230 nan 0.000 0.423 234 V N 3.666 123.703 119.914 0.206 0.000 2.406 234 V HA 0.150 4.269 4.120 -0.000 0.000 0.272 234 V C 0.455 176.639 176.094 0.150 0.000 1.043 234 V CA -0.803 61.597 62.300 0.168 0.000 0.915 234 V CB 0.938 32.879 31.823 0.196 0.000 0.988 234 V HN 0.698 nan 8.190 nan 0.000 0.466 235 E N 5.930 126.199 120.200 0.115 0.000 2.408 235 E HA 0.201 4.551 4.350 -0.000 0.000 0.259 235 E C -2.495 174.148 176.600 0.072 0.000 1.110 235 E CA -1.832 54.623 56.400 0.093 0.000 0.929 235 E CB -0.048 29.698 29.700 0.075 0.000 0.971 235 E HN 0.414 nan 8.360 nan 0.000 0.438 236 P HA -0.070 nan 4.420 nan 0.000 0.261 236 P C 0.652 177.960 177.300 0.013 0.000 1.183 236 P CA 1.350 64.469 63.100 0.031 0.000 0.761 236 P CB 0.297 32.013 31.700 0.027 0.000 0.785 237 G N 1.785 110.578 108.800 -0.012 0.000 2.217 237 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 237 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 237 G C 0.289 175.175 174.900 -0.023 0.000 0.990 237 G CA 0.143 45.229 45.100 -0.024 0.000 0.627 237 G HN 0.596 nan 8.290 nan 0.000 0.522 238 D N 0.537 120.935 120.400 -0.004 0.000 2.387 238 D HA 0.627 5.267 4.640 -0.000 0.000 0.251 238 D C 0.331 176.623 176.300 -0.012 0.000 1.141 238 D CA -0.098 53.907 54.000 0.008 0.000 0.987 238 D CB 0.941 41.766 40.800 0.041 0.000 1.116 238 D HN 0.483 nan 8.370 nan 0.000 0.491 239 K N 1.253 121.658 120.400 0.008 0.000 2.371 239 K HA 0.541 4.860 4.320 -0.000 0.000 0.251 239 K C -1.463 175.168 176.600 0.052 0.000 0.934 239 K CA -0.815 55.478 56.287 0.010 0.000 0.798 239 K CB 1.407 33.910 32.500 0.005 0.000 1.204 239 K HN 0.462 nan 8.250 nan 0.000 0.427 240 I N 3.654 124.284 120.570 0.101 0.000 2.406 240 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 240 I C -1.011 175.129 176.117 0.039 0.000 0.999 240 I CA -0.297 61.019 61.300 0.027 0.000 1.124 240 I CB 1.807 39.822 38.000 0.025 0.000 1.289 240 I HN 0.937 nan 8.210 nan 0.000 0.441 241 T N 3.690 118.181 114.554 -0.105 0.000 2.856 241 T HA 0.584 4.933 4.350 -0.000 0.000 0.283 241 T C -0.853 173.686 174.700 -0.270 0.000 1.008 241 T CA -0.468 61.621 62.100 -0.018 0.000 0.997 241 T CB 1.179 70.104 68.868 0.096 0.000 0.992 241 T HN 0.301 nan 8.240 nan 0.000 0.454 242 F N 1.159 121.125 119.950 0.027 0.000 2.469 242 F HA 0.650 5.177 4.527 -0.000 0.000 0.332 242 F C 0.571 176.387 175.800 0.028 0.000 1.103 242 F CA -0.752 57.218 58.000 -0.051 0.000 0.979 242 F CB 2.047 40.980 39.000 -0.112 0.000 1.137 242 F HN 0.713 nan 8.300 nan 0.000 0.463 243 E N 1.990 122.327 120.200 0.228 0.000 2.292 243 E HA 0.821 5.171 4.350 -0.000 0.000 0.272 243 E C -1.813 174.834 176.600 0.080 0.000 0.881 243 E CA -0.905 55.611 56.400 0.193 0.000 0.754 243 E CB 2.257 32.135 29.700 0.297 0.000 1.201 243 E HN 0.766 nan 8.360 nan 0.000 0.425 244 A N 1.646 124.430 122.820 -0.059 0.000 2.582 244 A HA 0.392 4.712 4.320 -0.000 0.000 0.297 244 A C -0.316 177.156 177.584 -0.186 0.000 1.059 244 A CA -0.319 51.586 52.037 -0.220 0.000 0.705 244 A CB 1.350 20.274 19.000 -0.127 0.000 1.279 244 A HN 0.576 nan 8.150 nan 0.000 0.404 245 T N -1.280 113.023 114.554 -0.418 0.000 3.182 245 T HA 0.595 4.945 4.350 -0.000 0.000 0.277 245 T C 0.684 175.008 174.700 -0.626 0.000 1.013 245 T CA 0.548 62.522 62.100 -0.209 0.000 0.900 245 T CB -0.098 68.649 68.868 -0.200 0.000 1.098 245 T HN 2.454 nan 8.240 nan 0.000 0.543 246 G N 0.840 109.140 108.800 -0.835 0.000 2.336 246 G HA2 0.348 4.308 3.960 -0.000 0.000 0.300 246 G HA3 0.348 4.308 3.960 -0.000 0.000 0.300 246 G C -0.530 173.782 174.900 -0.980 0.000 1.375 246 G CA -0.290 44.029 45.100 -1.301 0.000 0.885 246 G HN 0.085 nan 8.290 nan 0.000 0.599 247 N N -2.669 115.085 118.700 -1.576 0.000 2.900 247 N HA -0.195 4.544 4.740 -0.000 0.000 0.240 247 N C 0.196 175.418 175.510 -0.479 0.000 0.953 247 N CA 1.348 53.797 53.050 -1.003 0.000 0.950 247 N CB -0.848 37.235 38.487 -0.673 0.000 1.102 247 N HN 1.030 nan 8.380 nan 0.000 0.593 248 L N 1.093 122.096 121.223 -0.367 0.000 2.278 248 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 248 L C -0.113 176.638 176.870 -0.199 0.000 1.072 248 L CA -0.842 53.853 54.840 -0.243 0.000 0.819 248 L CB 1.114 43.040 42.059 -0.221 0.000 1.176 248 L HN 0.051 nan 8.230 nan 0.000 0.435 249 V N 6.988 126.788 119.914 -0.191 0.000 2.368 249 V HA 0.429 4.549 4.120 -0.000 0.000 0.266 249 V C -0.222 175.813 176.094 -0.099 0.000 1.045 249 V CA -0.348 61.869 62.300 -0.139 0.000 0.899 249 V CB 1.323 33.047 31.823 -0.165 0.000 1.006 249 V HN 0.591 nan 8.190 nan 0.000 0.470 250 V N 9.175 128.968 119.914 -0.201 0.000 2.686 250 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 250 V C -1.912 174.113 176.094 -0.115 0.000 1.057 250 V CA -1.716 60.381 62.300 -0.337 0.000 1.012 250 V CB 1.944 33.356 31.823 -0.685 0.000 1.006 250 V HN 0.910 nan 8.190 nan 0.000 0.477 251 P HA 0.269 nan 4.420 nan 0.000 0.271 251 P C -0.104 177.255 177.300 0.098 0.000 1.218 251 P CA -0.031 63.091 63.100 0.037 0.000 0.780 251 P CB 0.798 32.516 31.700 0.029 0.000 0.901 252 R N 1.721 122.216 120.500 -0.008 0.000 2.197 252 R HA 0.164 4.504 4.340 -0.000 0.000 0.188 252 R C -0.172 175.811 176.300 -0.527 0.000 1.015 252 R CA 0.327 56.344 56.100 -0.138 0.000 1.132 252 R CB 0.230 30.500 30.300 -0.050 0.000 1.134 252 R HN 0.381 nan 8.270 nan 0.000 0.560 253 Y N 0.217 120.339 120.300 -0.296 0.000 2.387 253 Y HA 0.650 5.200 4.550 -0.000 0.000 0.336 253 Y C 0.174 175.599 175.900 -0.791 0.000 1.067 253 Y CA -0.615 57.142 58.100 -0.573 0.000 1.114 253 Y CB 2.096 40.254 38.460 -0.502 0.000 1.208 253 Y HN 0.201 nan 8.280 nan 0.000 0.458 254 A N 2.024 124.213 122.820 -1.052 0.000 2.443 254 A HA 0.908 5.228 4.320 -0.000 0.000 0.278 254 A C -1.983 174.866 177.584 -1.224 0.000 1.252 254 A CA -0.718 50.725 52.037 -0.991 0.000 0.816 254 A CB 1.006 19.534 19.000 -0.788 0.000 1.369 254 A HN 0.553 nan 8.150 nan 0.000 0.446 255 F N -0.173 119.667 119.950 -0.184 0.000 2.539 255 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 255 F C 0.558 176.347 175.800 -0.019 0.000 1.148 255 F CA -0.432 57.454 58.000 -0.191 0.000 0.940 255 F CB 1.930 40.693 39.000 -0.395 0.000 1.194 255 F HN 0.671 nan 8.300 nan 0.000 0.438 256 A N 6.356 129.281 122.820 0.176 0.000 2.328 256 A HA 0.882 5.202 4.320 -0.000 0.000 0.284 256 A C -0.262 177.337 177.584 0.026 0.000 1.160 256 A CA -0.292 51.814 52.037 0.116 0.000 0.818 256 A CB 0.329 19.344 19.000 0.025 0.000 1.087 256 A HN 0.870 nan 8.150 nan 0.000 0.504 257 M N 0.716 120.371 119.600 0.091 0.000 2.603 257 M HA 0.649 5.129 4.480 -0.000 0.000 0.275 257 M C -1.189 175.174 176.300 0.104 0.000 1.226 257 M CA -0.532 54.845 55.300 0.127 0.000 0.870 257 M CB 1.917 34.675 32.600 0.263 0.000 1.716 257 M HN 0.487 nan 8.290 nan 0.000 0.482 258 E N 1.437 121.682 120.200 0.074 0.000 2.186 258 E HA 0.490 4.839 4.350 -0.000 0.000 0.255 258 E C -1.217 175.389 176.600 0.010 0.000 0.881 258 E CA -0.583 55.841 56.400 0.039 0.000 0.752 258 E CB 1.576 31.286 29.700 0.017 0.000 1.176 258 E HN 0.568 nan 8.360 nan 0.000 0.421 259 R N 1.901 122.418 120.500 0.029 0.000 2.738 259 R HA 0.113 4.453 4.340 -0.000 0.000 0.268 259 R C 1.066 177.355 176.300 -0.018 0.000 1.062 259 R CA 0.183 56.287 56.100 0.006 0.000 1.158 259 R CB 0.346 30.672 30.300 0.042 0.000 1.046 259 R HN 0.496 nan 8.270 nan 0.000 0.493 260 N N -0.145 118.532 118.700 -0.038 0.000 2.433 260 N HA 0.249 4.989 4.740 -0.000 0.000 0.213 260 N C -0.318 175.187 175.510 -0.009 0.000 1.032 260 N CA 1.201 54.229 53.050 -0.036 0.000 1.047 260 N CB 0.416 38.866 38.487 -0.062 0.000 1.293 260 N HN 0.579 nan 8.380 nan 0.000 0.524 261 A N -1.201 121.617 122.820 -0.003 0.000 3.092 261 A HA 0.433 4.753 4.320 -0.000 0.000 0.281 261 A C -0.875 176.715 177.584 0.009 0.000 1.016 261 A CA -0.027 52.014 52.037 0.006 0.000 0.556 261 A CB -0.533 18.469 19.000 0.003 0.000 1.597 261 A HN 0.216 nan 8.150 nan 0.000 0.752 262 G N 0.536 109.341 108.800 0.008 0.000 2.519 262 G HA2 0.525 4.484 3.960 -0.000 0.000 0.306 262 G HA3 0.525 4.484 3.960 -0.000 0.000 0.306 262 G C 0.023 174.927 174.900 0.007 0.000 0.965 262 G CA 1.011 46.115 45.100 0.008 0.000 1.291 262 G HN 1.010 nan 8.290 nan 0.000 0.450 263 S N 0.906 116.617 115.700 0.018 0.000 2.786 263 S HA 0.955 5.425 4.470 -0.000 0.000 0.302 263 S C 0.494 175.110 174.600 0.026 0.000 1.080 263 S CA 0.078 58.297 58.200 0.032 0.000 0.925 263 S CB 1.602 64.851 63.200 0.080 0.000 1.325 263 S HN 1.029 nan 8.310 nan 0.000 0.576 264 G N -0.174 108.655 108.800 0.048 0.000 2.721 264 G HA2 0.639 4.599 3.960 -0.000 0.000 0.296 264 G HA3 0.639 4.599 3.960 -0.000 0.000 0.296 264 G C -2.103 172.825 174.900 0.047 0.000 1.383 264 G CA -0.591 44.520 45.100 0.017 0.000 0.788 264 G HN 0.575 nan 8.290 nan 0.000 0.500 265 I N 0.881 121.446 120.570 -0.009 0.000 2.406 265 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 265 I C 0.063 176.162 176.117 -0.029 0.000 0.999 265 I CA -0.740 60.543 61.300 -0.029 0.000 1.124 265 I CB 1.931 39.871 38.000 -0.100 0.000 1.289 265 I HN 0.586 nan 8.210 nan 0.000 0.441 266 I N 5.901 126.475 120.570 0.007 0.000 2.412 266 I HA 0.672 4.842 4.170 -0.000 0.000 0.296 266 I C -0.581 175.502 176.117 -0.057 0.000 0.987 266 I CA -0.873 60.406 61.300 -0.036 0.000 1.180 266 I CB 1.668 39.643 38.000 -0.042 0.000 1.340 266 I HN 0.545 nan 8.210 nan 0.000 0.455 267 I N 4.388 124.915 120.570 -0.071 0.000 2.315 267 I HA 0.755 4.925 4.170 -0.000 0.000 0.291 267 I C -0.183 175.900 176.117 -0.057 0.000 1.006 267 I CA 0.372 61.629 61.300 -0.073 0.000 1.265 267 I CB 1.144 39.102 38.000 -0.070 0.000 1.387 267 I HN 0.712 nan 8.210 nan 0.000 0.475 268 S N 3.607 119.281 115.700 -0.044 0.000 2.565 268 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 268 S C -0.657 173.945 174.600 0.002 0.000 1.144 268 S CA -0.632 57.552 58.200 -0.025 0.000 0.849 268 S CB 1.446 64.627 63.200 -0.031 0.000 1.103 268 S HN 0.696 nan 8.310 nan 0.000 0.455 269 D N 1.637 122.041 120.400 0.007 0.000 2.363 269 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 269 D C 0.062 176.378 176.300 0.026 0.000 1.093 269 D CA 0.296 54.310 54.000 0.022 0.000 0.837 269 D CB 0.482 41.290 40.800 0.013 0.000 0.948 269 D HN 0.522 nan 8.370 nan 0.000 0.507 270 T N 3.873 118.441 114.554 0.022 0.000 2.902 270 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 270 T C -2.153 172.562 174.700 0.025 0.000 1.012 270 T CA -0.739 61.378 62.100 0.028 0.000 1.151 270 T CB 1.080 69.958 68.868 0.016 0.000 0.946 270 T HN 0.071 nan 8.240 nan 0.000 0.542 271 P HA 0.247 nan 4.420 nan 0.000 0.274 271 P C -0.403 176.873 177.300 -0.040 0.000 1.231 271 P CA -0.518 62.558 63.100 -0.040 0.000 0.790 271 P CB 0.782 32.477 31.700 -0.008 0.000 0.951 272 V N 3.452 123.241 119.914 -0.208 0.000 2.509 272 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 272 V C -0.843 175.111 176.094 -0.234 0.000 1.047 272 V CA -0.127 62.069 62.300 -0.173 0.000 0.952 272 V CB 0.132 31.783 31.823 -0.287 0.000 0.988 272 V HN 0.558 nan 8.190 nan 0.000 0.469 273 H N 3.145 122.178 119.070 -0.061 0.000 2.747 273 H HA 0.447 5.003 4.556 -0.000 0.000 0.371 273 H C -0.913 174.398 175.328 -0.028 0.000 1.161 273 H CA -0.526 55.497 56.048 -0.042 0.000 1.167 273 H CB 1.626 31.374 29.762 -0.022 0.000 1.732 273 H HN 0.775 nan 8.280 nan 0.000 0.544 274 D N 1.522 121.985 120.400 0.105 0.000 2.363 274 D HA 0.225 4.865 4.640 -0.000 0.000 0.263 274 D C -1.025 175.328 176.300 0.088 0.000 1.258 274 D CA 0.417 54.458 54.000 0.068 0.000 0.907 274 D CB -0.078 40.749 40.800 0.046 0.000 1.107 274 D HN 0.508 nan 8.370 nan 0.000 0.495 275 c N 4.970 123.610 118.600 0.065 0.000 3.213 275 c HA 0.324 4.894 4.570 -0.000 0.000 0.424 275 c C -1.722 172.398 174.090 0.049 0.000 0.995 275 c CA -0.980 55.382 56.329 0.056 0.000 1.109 275 c CB 0.588 43.146 42.510 0.079 0.000 1.526 275 c HN 0.657 nan 8.230 nan 0.000 0.616 276 N N 2.661 121.381 118.700 0.034 0.000 2.372 276 N HA 0.773 5.513 4.740 -0.000 0.000 0.291 276 N C -0.791 174.735 175.510 0.026 0.000 1.024 276 N CA 0.271 53.340 53.050 0.033 0.000 0.873 276 N CB 2.222 40.723 38.487 0.024 0.000 1.206 276 N HN 0.897 nan 8.380 nan 0.000 0.486 277 T N -0.648 113.923 114.554 0.028 0.000 2.843 277 T HA 0.381 4.731 4.350 -0.000 0.000 0.302 277 T C 0.587 175.290 174.700 0.004 0.000 1.232 277 T CA -0.339 61.770 62.100 0.014 0.000 1.009 277 T CB 0.883 69.757 68.868 0.010 0.000 1.254 277 T HN 0.541 nan 8.240 nan 0.000 0.504 278 T N -1.562 112.988 114.554 -0.008 0.000 3.040 278 T HA 0.329 4.679 4.350 -0.000 0.000 0.266 278 T C 0.461 175.141 174.700 -0.033 0.000 1.005 278 T CA -0.224 61.867 62.100 -0.016 0.000 0.906 278 T CB -0.279 68.582 68.868 -0.012 0.000 1.082 278 T HN 0.561 nan 8.240 nan 0.000 0.531 279 c N 1.962 120.538 118.600 -0.039 0.000 2.551 279 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 279 c C -1.620 172.422 174.090 -0.079 0.000 1.139 279 c CA -0.381 55.914 56.329 -0.058 0.000 1.328 279 c CB 1.002 43.493 42.510 -0.031 0.000 1.903 279 c HN 0.605 nan 8.230 nan 0.000 0.459 280 Q N 2.984 122.698 119.800 -0.144 0.000 2.356 280 Q HA 0.798 5.138 4.340 -0.000 0.000 0.270 280 Q C -0.270 175.602 176.000 -0.213 0.000 1.058 280 Q CA 0.035 55.726 55.803 -0.187 0.000 0.802 280 Q CB 2.117 30.660 28.738 -0.326 0.000 1.303 280 Q HN 0.953 nan 8.270 nan 0.000 0.444 281 T N 0.011 114.444 114.554 -0.202 0.000 2.901 281 T HA 0.619 4.969 4.350 -0.000 0.000 0.293 281 T C -2.152 172.361 174.700 -0.310 0.000 1.084 281 T CA -2.062 59.868 62.100 -0.283 0.000 1.008 281 T CB 1.472 70.185 68.868 -0.258 0.000 1.170 281 T HN 0.414 nan 8.240 nan 0.000 0.509 282 P HA 0.071 nan 4.420 nan 0.000 0.225 282 P C 0.971 178.129 177.300 -0.237 0.000 1.148 282 P CA 0.889 63.797 63.100 -0.319 0.000 0.779 282 P CB 0.110 31.568 31.700 -0.404 0.000 0.780 283 K N -1.545 118.673 120.400 -0.304 0.000 2.284 283 K HA 0.308 4.628 4.320 -0.000 0.000 0.198 283 K C 1.080 177.472 176.600 -0.347 0.000 1.048 283 K CA 0.669 56.762 56.287 -0.323 0.000 0.987 283 K CB 0.244 32.444 32.500 -0.501 0.000 0.800 283 K HN 0.164 nan 8.250 nan 0.000 0.486 284 G N 0.012 108.642 108.800 -0.283 0.000 2.336 284 G HA2 0.385 4.345 3.960 -0.000 0.000 0.300 284 G HA3 0.385 4.345 3.960 -0.000 0.000 0.300 284 G C -1.862 173.014 174.900 -0.039 0.000 1.375 284 G CA -0.527 44.529 45.100 -0.072 0.000 0.885 284 G HN 0.116 nan 8.290 nan 0.000 0.599 285 A N -0.582 122.261 122.820 0.039 0.000 2.302 285 A HA 0.818 5.138 4.320 -0.000 0.000 0.285 285 A C -0.057 177.562 177.584 0.058 0.000 1.105 285 A CA -0.426 51.624 52.037 0.022 0.000 0.816 285 A CB 0.465 19.477 19.000 0.020 0.000 1.067 285 A HN 0.856 nan 8.150 nan 0.000 0.489 286 I N 2.068 122.658 120.570 0.032 0.000 2.382 286 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 286 I C -0.379 175.751 176.117 0.022 0.000 1.007 286 I CA -0.464 60.863 61.300 0.045 0.000 1.142 286 I CB 1.552 39.578 38.000 0.045 0.000 1.289 286 I HN 0.670 nan 8.210 nan 0.000 0.453 287 N N 4.854 123.566 118.700 0.021 0.000 2.546 287 N HA 0.369 5.109 4.740 -0.000 0.000 0.238 287 N C -1.038 174.476 175.510 0.007 0.000 0.984 287 N CA 0.056 53.111 53.050 0.009 0.000 0.935 287 N CB 1.049 39.539 38.487 0.005 0.000 1.122 287 N HN 0.586 nan 8.380 nan 0.000 0.510 288 T N 0.798 115.353 114.554 0.002 0.000 2.889 288 T HA 0.270 4.620 4.350 -0.000 0.000 0.315 288 T C 0.332 175.022 174.700 -0.017 0.000 1.291 288 T CA -0.511 61.587 62.100 -0.003 0.000 1.028 288 T CB 1.171 70.042 68.868 0.005 0.000 1.235 288 T HN 0.268 nan 8.240 nan 0.000 0.491 289 S N 2.446 118.133 115.700 -0.022 0.000 2.501 289 S HA 0.342 4.812 4.470 -0.000 0.000 0.220 289 S C 0.720 175.287 174.600 -0.056 0.000 0.997 289 S CA -0.088 58.091 58.200 -0.034 0.000 0.919 289 S CB -0.373 62.811 63.200 -0.026 0.000 0.778 289 S HN 0.556 nan 8.310 nan 0.000 0.523 290 L N 2.485 123.676 121.223 -0.053 0.000 2.436 290 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 290 L C -1.199 175.570 176.870 -0.169 0.000 1.168 290 L CA -1.436 53.353 54.840 -0.084 0.000 0.815 290 L CB 0.272 42.313 42.059 -0.031 0.000 1.109 290 L HN 0.080 nan 8.230 nan 0.000 0.462 291 P HA 0.021 nan 4.420 nan 0.000 0.235 291 P C -0.341 176.507 177.300 -0.754 0.000 1.177 291 P CA 0.867 63.582 63.100 -0.641 0.000 0.785 291 P CB 0.304 31.400 31.700 -1.007 0.000 0.885 292 F N 0.377 120.329 119.950 0.003 0.000 2.563 292 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 292 F C 0.227 176.033 175.800 0.009 0.000 1.076 292 F CA -0.990 57.008 58.000 -0.003 0.000 0.921 292 F CB 1.577 40.560 39.000 -0.028 0.000 1.209 292 F HN -0.252 nan 8.300 nan 0.000 0.462 293 Q N 0.251 120.184 119.800 0.221 0.000 2.416 293 Q HA 0.501 4.841 4.340 -0.000 0.000 0.281 293 Q C -1.068 175.015 176.000 0.137 0.000 1.067 293 Q CA -0.898 55.005 55.803 0.167 0.000 0.809 293 Q CB 1.899 30.739 28.738 0.171 0.000 1.418 293 Q HN 0.477 nan 8.270 nan 0.000 0.411 294 N N 1.233 120.015 118.700 0.135 0.000 2.365 294 N HA 0.215 4.955 4.740 -0.000 0.000 0.257 294 N C -0.326 175.371 175.510 0.311 0.000 1.287 294 N CA -0.189 52.935 53.050 0.124 0.000 0.882 294 N CB 0.041 38.516 38.487 -0.019 0.000 1.250 294 N HN 0.745 nan 8.380 nan 0.000 0.507 295 I N -0.614 120.147 120.570 0.318 0.000 2.277 295 I HA 0.012 4.182 4.170 -0.000 0.000 0.243 295 I C 0.279 176.530 176.117 0.224 0.000 1.094 295 I CA 0.918 62.366 61.300 0.246 0.000 1.393 295 I CB -0.028 38.091 38.000 0.199 0.000 1.078 295 I HN 0.283 nan 8.210 nan 0.000 0.417 296 H N -0.350 118.735 119.070 0.026 0.000 3.151 296 H HA 0.135 4.690 4.556 -0.000 0.000 0.333 296 H C -2.247 172.672 175.328 -0.682 0.000 1.093 296 H CA -0.975 54.896 56.048 -0.296 0.000 1.342 296 H CB 2.431 32.078 29.762 -0.192 0.000 1.983 296 H HN -0.239 nan 8.280 nan 0.000 0.503 297 P HA -0.013 nan 4.420 nan 0.000 0.221 297 P C 0.809 177.992 177.300 -0.196 0.000 1.150 297 P CA 0.741 63.319 63.100 -0.871 0.000 0.800 297 P CB 0.748 31.994 31.700 -0.755 0.000 0.787 298 I N -0.798 119.832 120.570 0.099 0.000 2.307 298 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 298 I C -0.470 175.604 176.117 -0.071 0.000 1.054 298 I CA -0.677 60.638 61.300 0.025 0.000 1.218 298 I CB 1.081 39.093 38.000 0.020 0.000 1.398 298 I HN -0.225 nan 8.210 nan 0.000 0.475 299 T N 3.998 118.506 114.554 -0.077 0.000 2.940 299 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 299 T C -0.353 174.272 174.700 -0.125 0.000 1.045 299 T CA -0.844 61.189 62.100 -0.111 0.000 1.018 299 T CB 2.280 71.113 68.868 -0.058 0.000 1.151 299 T HN 0.521 nan 8.240 nan 0.000 0.529 300 I N 0.702 121.169 120.570 -0.171 0.000 2.582 300 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 300 I C 0.732 176.754 176.117 -0.158 0.000 1.066 300 I CA -0.417 60.775 61.300 -0.179 0.000 1.053 300 I CB 1.640 39.467 38.000 -0.288 0.000 1.241 300 I HN 1.259 nan 8.210 nan 0.000 0.421 301 G N 5.058 113.797 108.800 -0.102 0.000 2.341 301 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.196 301 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.196 301 G C -0.997 173.876 174.900 -0.045 0.000 1.231 301 G CA -0.744 44.313 45.100 -0.072 0.000 1.155 301 G HN 0.584 nan 8.290 nan 0.000 0.529 302 K N 0.267 120.646 120.400 -0.035 0.000 2.419 302 K HA 0.601 4.921 4.320 -0.000 0.000 0.244 302 K C -0.635 175.952 176.600 -0.021 0.000 1.045 302 K CA -0.444 55.829 56.287 -0.024 0.000 1.004 302 K CB 0.198 32.686 32.500 -0.020 0.000 1.376 302 K HN 0.654 nan 8.250 nan 0.000 0.460 303 c N 3.388 121.979 118.600 -0.014 0.000 2.470 303 c HA 0.571 5.141 4.570 -0.000 0.000 0.341 303 c C -2.097 171.995 174.090 0.004 0.000 1.190 303 c CA -1.625 54.702 56.329 -0.003 0.000 1.904 303 c CB 0.974 43.487 42.510 0.004 0.000 2.354 303 c HN 0.668 nan 8.230 nan 0.000 0.509 304 P HA 0.161 nan 4.420 nan 0.000 0.269 304 P C -0.758 176.590 177.300 0.081 0.000 1.215 304 P CA -0.174 62.930 63.100 0.007 0.000 0.780 304 P CB 0.376 32.088 31.700 0.019 0.000 0.898 305 K N 1.768 122.233 120.400 0.109 0.000 2.416 305 K HA 0.077 4.397 4.320 -0.000 0.000 0.283 305 K C -0.216 176.544 176.600 0.267 0.000 1.037 305 K CA -0.152 56.260 56.287 0.208 0.000 0.995 305 K CB -0.427 32.234 32.500 0.268 0.000 0.938 305 K HN 0.457 nan 8.250 nan 0.000 0.475 306 Y N 3.571 123.936 120.300 0.109 0.000 2.544 306 Y HA 0.140 4.690 4.550 -0.000 0.000 0.330 306 Y C 0.099 176.036 175.900 0.062 0.000 1.136 306 Y CA -0.228 57.921 58.100 0.081 0.000 1.417 306 Y CB 0.327 38.816 38.460 0.048 0.000 1.229 306 Y HN 0.303 nan 8.280 nan 0.000 0.532 307 V N 3.534 123.053 119.914 -0.658 0.000 3.074 307 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 307 V C 0.049 175.671 176.094 -0.786 0.000 1.117 307 V CA -1.217 60.713 62.300 -0.617 0.000 1.014 307 V CB 2.080 33.677 31.823 -0.376 0.000 1.057 307 V HN 0.623 nan 8.190 nan 0.000 0.438 308 K N 1.018 121.142 120.400 -0.460 0.000 2.393 308 K HA 0.296 4.616 4.320 -0.000 0.000 0.193 308 K C 0.855 177.341 176.600 -0.190 0.000 1.026 308 K CA 0.647 56.758 56.287 -0.293 0.000 1.064 308 K CB -0.237 32.163 32.500 -0.168 0.000 0.833 308 K HN 1.002 nan 8.250 nan 0.000 0.521 309 S N -1.069 114.511 115.700 -0.199 0.000 2.614 309 S HA 0.076 4.546 4.470 -0.000 0.000 0.265 309 S C 1.042 175.586 174.600 -0.092 0.000 1.303 309 S CA -0.065 58.054 58.200 -0.134 0.000 1.000 309 S CB 1.315 64.425 63.200 -0.149 0.000 0.935 309 S HN 0.339 nan 8.310 nan 0.000 0.551 310 T N -2.943 111.575 114.554 -0.059 0.000 3.000 310 T HA 0.253 4.603 4.350 -0.000 0.000 0.248 310 T C 0.157 174.845 174.700 -0.020 0.000 1.034 310 T CA -0.137 61.944 62.100 -0.031 0.000 1.060 310 T CB -0.389 68.466 68.868 -0.022 0.000 0.983 310 T HN 0.860 nan 8.240 nan 0.000 0.482 311 K N 0.601 120.985 120.400 -0.027 0.000 2.523 311 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 311 K C -1.771 174.817 176.600 -0.021 0.000 0.932 311 K CA -1.077 55.202 56.287 -0.014 0.000 0.812 311 K CB 1.887 34.382 32.500 -0.009 0.000 1.326 311 K HN 0.083 nan 8.250 nan 0.000 0.433 312 L N 3.033 124.256 121.223 -0.001 0.000 2.480 312 L HA 0.384 4.724 4.340 -0.000 0.000 0.253 312 L C -0.746 176.140 176.870 0.028 0.000 1.324 312 L CA -0.521 54.321 54.840 0.003 0.000 0.916 312 L CB 1.338 43.404 42.059 0.012 0.000 1.160 312 L HN 0.658 nan 8.230 nan 0.000 0.503 313 R N 2.147 122.657 120.500 0.016 0.000 2.207 313 R HA 0.478 4.818 4.340 -0.000 0.000 0.334 313 R C -0.883 175.431 176.300 0.024 0.000 1.013 313 R CA -0.421 55.693 56.100 0.022 0.000 0.858 313 R CB 0.949 31.258 30.300 0.015 0.000 1.094 313 R HN 0.404 nan 8.270 nan 0.000 0.457 314 L N 3.987 125.230 121.223 0.033 0.000 2.276 314 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 314 L C 0.005 176.895 176.870 0.033 0.000 1.061 314 L CA -0.478 54.381 54.840 0.033 0.000 0.807 314 L CB 1.440 43.522 42.059 0.039 0.000 1.177 314 L HN 0.813 nan 8.230 nan 0.000 0.429 315 A N 2.694 125.531 122.820 0.028 0.000 2.450 315 A HA 0.374 4.694 4.320 -0.000 0.000 0.255 315 A C 0.925 178.533 177.584 0.041 0.000 1.096 315 A CA 0.155 52.212 52.037 0.034 0.000 0.778 315 A CB 0.362 19.377 19.000 0.024 0.000 1.031 315 A HN 0.881 nan 8.150 nan 0.000 0.494 316 T N 0.620 115.211 114.554 0.062 0.000 3.026 316 T HA 0.351 4.700 4.350 -0.000 0.000 0.245 316 T C 1.160 175.901 174.700 0.069 0.000 1.004 316 T CA 0.641 62.773 62.100 0.054 0.000 1.069 316 T CB -0.446 68.451 68.868 0.048 0.000 1.005 316 T HN 0.913 nan 8.240 nan 0.000 0.472 317 G N 2.145 111.031 108.800 0.142 0.000 2.494 317 G HA2 0.633 4.593 3.960 -0.000 0.000 0.270 317 G HA3 0.633 4.593 3.960 -0.000 0.000 0.270 317 G C -0.254 174.712 174.900 0.110 0.000 1.423 317 G CA -0.786 44.430 45.100 0.193 0.000 1.055 317 G HN 0.703 nan 8.290 nan 0.000 0.536 318 L N -2.728 118.564 121.223 0.115 0.000 2.298 318 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 318 L C 0.692 177.574 176.870 0.020 0.000 1.010 318 L CA -1.331 53.530 54.840 0.034 0.000 0.812 318 L CB 1.171 43.223 42.059 -0.011 0.000 1.331 318 L HN 0.448 nan 8.230 nan 0.000 0.450 319 R N 1.309 121.791 120.500 -0.030 0.000 2.583 319 R HA -0.038 4.302 4.340 -0.000 0.000 0.274 319 R C -0.586 175.723 176.300 0.015 0.000 0.998 319 R CA 0.114 56.203 56.100 -0.019 0.000 1.081 319 R CB 0.147 30.421 30.300 -0.044 0.000 0.940 319 R HN 0.772 nan 8.270 nan 0.000 0.413 320 N N 3.601 122.312 118.700 0.020 0.000 2.457 320 N HA 0.235 4.975 4.740 -0.000 0.000 0.250 320 N C -1.312 174.217 175.510 0.031 0.000 0.982 320 N CA -0.449 52.616 53.050 0.024 0.000 0.941 320 N CB 1.185 39.665 38.487 -0.013 0.000 1.120 320 N HN 0.287 nan 8.380 nan 0.000 0.505 321 V N 0.000 119.955 119.914 0.069 0.000 2.409 321 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 321 V CA 0.000 62.337 62.300 0.061 0.000 1.235 321 V CB 0.000 31.900 31.823 0.129 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556