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 1cjx_1_A DATA FIRST_RESID 4 DATA SEQUENCE YENPMGLMGF EFIEFASPTP GTLEPIFEIM GFTKVATHRS KNVHLYRQGE DATA SEQUENCE INLILNNEPN SIASYFAAEH GPSVCGMAFR VKDSQKAYNR ALELGAQPIH DATA SEQUENCE IDTGPMELNL PAIKGIGGAP LYLIDRFGEG SSIYDIDFVY LEGVERNPVG DATA SEQUENCE AGLKVIDHLT HNVYRGRMVY WANFYEKLFN FREARYFDIK GEYTGLTSKA DATA SEQUENCE MSAPDGMIRI PLNEESSKGA GQIEEFLMQF NGEGIQHVAF LTDDLVKTWD DATA SEQUENCE ALKKIGMRFM TAPPDTYYEM LEGRLPDHGE PVDQLQARGI LLDGSSVEGD DATA SEQUENCE KRLLLQIFSE TLMGPVFFEF IQRKGDDGFG EGNFKALFES IERDQVRRGV DATA SEQUENCE LAT 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 4 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 4 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 5 E N 2.226 122.509 120.200 0.137 0.000 2.392 5 E HA 0.052 4.401 4.350 -0.001 0.000 0.264 5 E C -0.681 175.972 176.600 0.088 0.000 1.024 5 E CA 0.094 56.544 56.400 0.084 0.000 0.903 5 E CB 0.684 30.425 29.700 0.068 0.000 0.963 5 E HN 0.603 nan 8.360 nan 0.000 0.432 6 N N 5.206 123.947 118.700 0.067 0.000 2.841 6 N HA 0.195 4.934 4.740 -0.001 0.000 0.257 6 N C -2.119 173.434 175.510 0.072 0.000 1.396 6 N CA -1.729 51.363 53.050 0.069 0.000 0.823 6 N CB 0.971 39.486 38.487 0.046 0.000 1.162 6 N HN 0.266 nan 8.380 nan 0.000 0.503 7 P HA -0.013 nan 4.420 nan 0.000 0.229 7 P C 0.959 178.300 177.300 0.069 0.000 1.160 7 P CA 0.716 63.851 63.100 0.058 0.000 0.777 7 P CB 0.395 32.116 31.700 0.036 0.000 0.814 8 M N -1.662 118.006 119.600 0.113 0.000 2.502 8 M HA 0.233 4.712 4.480 -0.001 0.000 0.243 8 M C 1.014 177.404 176.300 0.150 0.000 1.130 8 M CA 0.670 56.057 55.300 0.146 0.000 1.055 8 M CB -0.983 31.777 32.600 0.266 0.000 1.457 8 M HN 0.072 nan 8.290 nan 0.000 0.488 9 G N 2.362 111.232 108.800 0.116 0.000 2.314 9 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.292 9 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.292 9 G C -0.188 174.766 174.900 0.090 0.000 1.059 9 G CA -0.312 44.846 45.100 0.097 0.000 0.982 9 G HN 0.295 nan 8.290 nan 0.000 0.505 10 L N -0.667 120.598 121.223 0.069 0.000 2.514 10 L HA 0.471 4.810 4.340 -0.001 0.000 0.280 10 L C 1.420 178.240 176.870 -0.083 0.000 1.223 10 L CA 0.855 55.684 54.840 -0.018 0.000 0.864 10 L CB 0.838 42.826 42.059 -0.119 0.000 1.118 10 L HN 0.424 nan 8.230 nan 0.000 0.494 11 M N 2.162 121.675 119.600 -0.146 0.000 3.181 11 M HA 0.395 4.874 4.480 -0.001 0.000 0.422 11 M C 0.194 176.342 176.300 -0.252 0.000 1.481 11 M CA -0.110 55.081 55.300 -0.182 0.000 0.783 11 M CB 0.826 33.325 32.600 -0.167 0.000 1.437 11 M HN 0.772 nan 8.290 nan 0.000 0.505 12 G N 0.175 108.792 108.800 -0.305 0.000 2.603 12 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 12 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 12 G C -0.895 173.844 174.900 -0.269 0.000 1.286 12 G CA -1.191 43.727 45.100 -0.303 0.000 0.871 12 G HN 0.146 nan 8.290 nan 0.000 0.568 13 F N 0.496 120.402 119.950 -0.073 0.000 2.518 13 F HA 0.485 5.011 4.527 -0.001 0.000 0.359 13 F C 1.584 177.398 175.800 0.023 0.000 1.118 13 F CA 0.755 58.778 58.000 0.038 0.000 1.287 13 F CB 1.470 40.518 39.000 0.080 0.000 1.132 13 F HN 0.783 nan 8.300 nan 0.000 0.587 14 E N 2.210 122.531 120.200 0.202 0.000 2.175 14 E HA 0.148 4.497 4.350 -0.001 0.000 0.195 14 E C -0.683 176.082 176.600 0.275 0.000 0.934 14 E CA 0.688 57.173 56.400 0.141 0.000 0.870 14 E CB 0.314 30.025 29.700 0.019 0.000 0.838 14 E HN 0.340 nan 8.360 nan 0.000 0.474 15 F N -1.104 118.989 119.950 0.238 0.000 2.741 15 F HA 0.572 5.099 4.527 -0.001 0.000 0.311 15 F C -1.342 174.544 175.800 0.144 0.000 1.149 15 F CA -1.652 56.453 58.000 0.175 0.000 0.930 15 F CB 0.666 39.763 39.000 0.162 0.000 1.312 15 F HN -0.280 nan 8.300 nan 0.000 0.450 16 I N 1.560 122.415 120.570 0.474 0.000 2.603 16 I HA 0.502 4.671 4.170 -0.001 0.000 0.300 16 I C -0.676 175.602 176.117 0.268 0.000 1.017 16 I CA -0.623 60.839 61.300 0.270 0.000 1.098 16 I CB 1.716 39.764 38.000 0.079 0.000 1.279 16 I HN 0.867 nan 8.210 nan 0.000 0.437 17 E N 4.155 124.410 120.200 0.091 0.000 2.238 17 E HA 0.641 4.991 4.350 -0.001 0.000 0.267 17 E C -1.869 174.685 176.600 -0.078 0.000 0.887 17 E CA -0.409 56.064 56.400 0.123 0.000 0.769 17 E CB 1.829 31.655 29.700 0.210 0.000 1.187 17 E HN 0.288 nan 8.360 nan 0.000 0.416 18 F N 1.382 121.437 119.950 0.175 0.000 2.563 18 F HA 0.763 5.289 4.527 -0.001 0.000 0.316 18 F C 0.083 175.987 175.800 0.173 0.000 1.076 18 F CA -0.585 57.537 58.000 0.204 0.000 0.921 18 F CB 2.265 41.447 39.000 0.304 0.000 1.209 18 F HN 0.508 nan 8.300 nan 0.000 0.462 19 A N 1.062 124.093 122.820 0.352 0.000 2.566 19 A HA 0.874 5.193 4.320 -0.001 0.000 0.292 19 A C -1.155 176.564 177.584 0.225 0.000 1.112 19 A CA -0.692 51.498 52.037 0.254 0.000 0.707 19 A CB 2.059 21.193 19.000 0.224 0.000 1.302 19 A HN 0.693 nan 8.150 nan 0.000 0.409 20 S N -0.179 115.609 115.700 0.147 0.000 2.537 20 S HA 0.711 5.180 4.470 -0.001 0.000 0.270 20 S C -2.402 172.231 174.600 0.056 0.000 1.142 20 S CA -0.729 57.529 58.200 0.096 0.000 0.870 20 S CB 1.816 65.052 63.200 0.060 0.000 1.112 20 S HN 0.484 nan 8.310 nan 0.000 0.466 21 P HA 0.158 nan 4.420 nan 0.000 0.227 21 P C 0.034 177.333 177.300 -0.003 0.000 1.161 21 P CA 0.550 63.651 63.100 0.002 0.000 0.788 21 P CB -0.163 31.527 31.700 -0.018 0.000 0.822 22 T N 2.688 117.241 114.554 -0.001 0.000 2.758 22 T HA 0.421 4.770 4.350 -0.001 0.000 0.285 22 T C -2.602 172.096 174.700 -0.003 0.000 0.981 22 T CA -1.562 60.534 62.100 -0.006 0.000 0.965 22 T CB 1.161 70.023 68.868 -0.011 0.000 0.927 22 T HN -0.044 nan 8.240 nan 0.000 0.448 23 P HA 0.299 nan 4.420 nan 0.000 0.269 23 P C 0.979 178.275 177.300 -0.007 0.000 1.215 23 P CA 0.287 63.391 63.100 0.007 0.000 0.780 23 P CB 0.298 32.006 31.700 0.013 0.000 0.898 24 G N 1.259 110.052 108.800 -0.011 0.000 2.198 24 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 24 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 24 G C 0.636 175.500 174.900 -0.060 0.000 1.025 24 G CA 0.741 45.822 45.100 -0.032 0.000 0.769 24 G HN 0.659 nan 8.290 nan 0.000 0.507 25 T N -2.834 111.673 114.554 -0.078 0.000 2.990 25 T HA 0.380 4.729 4.350 -0.001 0.000 0.249 25 T C 2.250 176.834 174.700 -0.194 0.000 1.039 25 T CA 0.733 62.774 62.100 -0.099 0.000 1.036 25 T CB 0.137 68.970 68.868 -0.060 0.000 0.994 25 T HN 0.257 nan 8.240 nan 0.000 0.489 26 L N 0.316 121.376 121.223 -0.273 0.000 2.298 26 L HA 0.274 4.613 4.340 -0.001 0.000 0.209 26 L C 2.593 178.990 176.870 -0.788 0.000 1.084 26 L CA 0.583 55.062 54.840 -0.601 0.000 0.816 26 L CB -0.298 41.391 42.059 -0.617 0.000 0.967 26 L HN 0.105 nan 8.230 nan 0.000 0.460 27 E N 0.797 120.755 120.200 -0.403 0.000 2.049 27 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 27 E C -0.715 175.752 176.600 -0.222 0.000 1.007 27 E CA 1.739 57.988 56.400 -0.252 0.000 0.809 27 E CB -1.376 28.312 29.700 -0.020 0.000 0.749 27 E HN 0.393 nan 8.360 nan 0.000 0.450 28 P HA -0.114 nan 4.420 nan 0.000 0.220 28 P C 1.061 178.257 177.300 -0.174 0.000 1.148 28 P CA 1.081 64.102 63.100 -0.131 0.000 0.803 28 P CB 0.104 31.742 31.700 -0.102 0.000 0.782 29 I N -1.183 119.204 120.570 -0.306 0.000 2.233 29 I HA -0.154 4.015 4.170 -0.001 0.000 0.243 29 I C 2.435 178.383 176.117 -0.281 0.000 1.093 29 I CA 1.203 62.322 61.300 -0.303 0.000 1.380 29 I CB -1.788 35.991 38.000 -0.369 0.000 1.067 29 I HN -0.148 nan 8.210 nan 0.000 0.413 30 F N 1.792 121.528 119.950 -0.357 0.000 2.126 30 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 30 F C 2.614 178.376 175.800 -0.063 0.000 1.096 30 F CA 1.033 58.816 58.000 -0.362 0.000 1.255 30 F CB -1.272 37.315 39.000 -0.688 0.000 0.997 30 F HN 0.212 nan 8.300 nan 0.000 0.479 31 E N -0.116 120.142 120.200 0.096 0.000 2.110 31 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 31 E C 2.135 178.745 176.600 0.017 0.000 0.988 31 E CA 1.120 57.571 56.400 0.086 0.000 0.804 31 E CB -0.366 29.372 29.700 0.064 0.000 0.745 31 E HN 0.276 nan 8.360 nan 0.000 0.458 32 I N 0.390 120.943 120.570 -0.028 0.000 3.001 32 I HA -0.153 4.017 4.170 -0.001 0.000 0.268 32 I C 1.772 177.836 176.117 -0.089 0.000 1.267 32 I CA 1.048 62.302 61.300 -0.076 0.000 1.472 32 I CB 0.164 38.108 38.000 -0.093 0.000 1.089 32 I HN 0.109 nan 8.210 nan 0.000 0.468 33 M N -1.056 118.539 119.600 -0.009 0.000 2.383 33 M HA 0.264 4.744 4.480 -0.001 0.000 0.247 33 M C 1.252 177.483 176.300 -0.115 0.000 1.117 33 M CA 0.461 55.767 55.300 0.010 0.000 0.995 33 M CB 0.475 33.195 32.600 0.201 0.000 1.480 33 M HN 0.310 nan 8.290 nan 0.000 0.485 34 G N 0.895 109.618 108.800 -0.128 0.000 2.141 34 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 34 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 34 G C -0.176 174.508 174.900 -0.360 0.000 0.982 34 G CA -0.384 44.564 45.100 -0.254 0.000 0.662 34 G HN 0.371 nan 8.290 nan 0.000 0.527 35 F N 1.084 120.978 119.950 -0.094 0.000 2.377 35 F HA 0.664 5.190 4.527 -0.001 0.000 0.328 35 F C 0.979 176.807 175.800 0.046 0.000 1.094 35 F CA 0.097 58.061 58.000 -0.060 0.000 1.093 35 F CB 1.732 40.673 39.000 -0.099 0.000 1.214 35 F HN -0.012 nan 8.300 nan 0.000 0.518 36 T N 1.460 116.126 114.554 0.188 0.000 2.876 36 T HA 0.247 4.596 4.350 -0.001 0.000 0.289 36 T C -0.700 173.920 174.700 -0.134 0.000 1.014 36 T CA -1.086 61.050 62.100 0.060 0.000 0.986 36 T CB 1.681 70.531 68.868 -0.030 0.000 1.021 36 T HN 0.428 nan 8.240 nan 0.000 0.458 37 K N 1.996 122.157 120.400 -0.399 0.000 2.368 37 K HA 0.382 4.701 4.320 -0.001 0.000 0.282 37 K C -0.183 176.222 176.600 -0.324 0.000 1.035 37 K CA -0.184 55.640 56.287 -0.772 0.000 0.973 37 K CB 0.474 32.476 32.500 -0.830 0.000 0.957 37 K HN 0.384 nan 8.250 nan 0.000 0.474 38 V N 2.603 122.365 119.914 -0.254 0.000 3.497 38 V HA 0.286 4.405 4.120 -0.001 0.000 0.272 38 V C -0.429 175.680 176.094 0.024 0.000 1.474 38 V CA 0.573 62.833 62.300 -0.067 0.000 1.025 38 V CB 0.882 32.676 31.823 -0.049 0.000 0.820 38 V HN 0.900 nan 8.190 nan 0.000 0.437 39 A N -0.960 121.824 122.820 -0.059 0.000 2.601 39 A HA 0.747 5.067 4.320 -0.001 0.000 0.291 39 A C -0.729 176.955 177.584 0.167 0.000 1.075 39 A CA -0.292 51.732 52.037 -0.022 0.000 0.671 39 A CB 1.613 20.428 19.000 -0.308 0.000 1.277 39 A HN 0.003 nan 8.150 nan 0.000 0.417 40 T N 1.338 116.024 114.554 0.220 0.000 2.841 40 T HA 0.464 4.814 4.350 -0.001 0.000 0.283 40 T C -0.320 174.424 174.700 0.072 0.000 1.000 40 T CA -0.298 61.945 62.100 0.239 0.000 0.977 40 T CB 0.823 69.826 68.868 0.225 0.000 0.979 40 T HN 0.719 nan 8.240 nan 0.000 0.446 41 H N 2.828 121.694 119.070 -0.340 0.000 2.929 41 H HA 0.038 4.594 4.556 -0.001 0.000 0.358 41 H C 1.436 176.534 175.328 -0.383 0.000 1.111 41 H CA 0.340 55.912 56.048 -0.794 0.000 1.409 41 H CB 0.762 29.974 29.762 -0.916 0.000 1.373 41 H HN 0.745 nan 8.280 nan 0.000 0.610 42 R N 1.147 121.364 120.500 -0.471 0.000 2.276 42 R HA -0.016 4.323 4.340 -0.001 0.000 0.203 42 R C 1.102 177.413 176.300 0.018 0.000 1.017 42 R CA 1.210 57.208 56.100 -0.170 0.000 1.010 42 R CB 0.192 30.365 30.300 -0.211 0.000 0.900 42 R HN 0.490 nan 8.270 nan 0.000 0.469 43 S N -1.535 114.310 115.700 0.243 0.000 2.617 43 S HA 0.262 4.731 4.470 -0.001 0.000 0.278 43 S C 0.039 174.618 174.600 -0.035 0.000 1.082 43 S CA -0.799 57.455 58.200 0.090 0.000 1.228 43 S CB 0.485 63.728 63.200 0.072 0.000 1.130 43 S HN 0.142 nan 8.310 nan 0.000 0.621 44 K N 1.583 121.849 120.400 -0.224 0.000 2.168 44 K HA 0.446 4.765 4.320 -0.001 0.000 0.239 44 K C -0.686 175.724 176.600 -0.316 0.000 0.999 44 K CA -0.790 55.244 56.287 -0.422 0.000 0.900 44 K CB 0.413 32.439 32.500 -0.790 0.000 1.111 44 K HN -0.000 nan 8.250 nan 0.000 0.452 45 N N 1.815 120.369 118.700 -0.245 0.000 3.259 45 N HA 0.046 4.785 4.740 -0.001 0.000 0.308 45 N C -1.429 173.906 175.510 -0.292 0.000 1.334 45 N CA -0.216 52.712 53.050 -0.203 0.000 1.202 45 N CB -0.252 38.194 38.487 -0.069 0.000 1.485 45 N HN 0.390 nan 8.380 nan 0.000 0.549 46 V N -0.108 119.547 119.914 -0.432 0.000 2.656 46 V HA 0.572 4.691 4.120 -0.001 0.000 0.307 46 V C -1.219 174.693 176.094 -0.304 0.000 1.051 46 V CA -0.732 61.395 62.300 -0.287 0.000 0.893 46 V CB 1.820 33.558 31.823 -0.143 0.000 0.999 46 V HN 0.293 nan 8.190 nan 0.000 0.426 47 H N 4.921 124.152 119.070 0.269 0.000 2.622 47 H HA 0.598 5.153 4.556 -0.001 0.000 0.363 47 H C -1.032 174.443 175.328 0.245 0.000 1.151 47 H CA -0.619 55.597 56.048 0.280 0.000 1.184 47 H CB 2.332 32.223 29.762 0.216 0.000 1.643 47 H HN 0.740 nan 8.280 nan 0.000 0.531 48 L N 3.094 124.407 121.223 0.150 0.000 2.287 48 L HA 0.321 4.660 4.340 -0.001 0.000 0.287 48 L C -1.577 175.140 176.870 -0.254 0.000 1.022 48 L CA -0.419 54.312 54.840 -0.181 0.000 0.814 48 L CB 0.176 41.852 42.059 -0.638 0.000 1.217 48 L HN 0.387 nan 8.230 nan 0.000 0.420 49 Y N 5.019 125.163 120.300 -0.260 0.000 2.364 49 Y HA 0.706 5.255 4.550 -0.001 0.000 0.340 49 Y C 0.090 175.882 175.900 -0.180 0.000 0.975 49 Y CA -0.411 57.535 58.100 -0.258 0.000 1.089 49 Y CB 1.668 39.799 38.460 -0.549 0.000 1.192 49 Y HN 0.607 nan 8.280 nan 0.000 0.454 50 R N 2.278 122.834 120.500 0.093 0.000 2.740 50 R HA 0.592 4.931 4.340 -0.001 0.000 0.273 50 R C -1.941 174.390 176.300 0.052 0.000 0.998 50 R CA -0.808 55.339 56.100 0.078 0.000 0.900 50 R CB 2.163 32.420 30.300 -0.071 0.000 1.223 50 R HN 0.801 nan 8.270 nan 0.000 0.466 51 Q N 2.152 121.918 119.800 -0.058 0.000 2.313 51 Q HA 0.380 4.720 4.340 -0.001 0.000 0.255 51 Q C -0.236 175.662 176.000 -0.169 0.000 0.944 51 Q CA 0.251 55.880 55.803 -0.290 0.000 0.881 51 Q CB 1.737 29.945 28.738 -0.883 0.000 1.375 51 Q HN 0.935 nan 8.270 nan 0.000 0.422 52 G N 3.221 111.944 108.800 -0.127 0.000 2.611 52 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.301 52 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.301 52 G C 0.208 175.097 174.900 -0.019 0.000 1.233 52 G CA 0.642 45.705 45.100 -0.062 0.000 0.993 52 G HN 0.729 nan 8.290 nan 0.000 0.553 53 E N 0.235 120.448 120.200 0.022 0.000 2.463 53 E HA 0.303 4.652 4.350 -0.001 0.000 0.193 53 E C 0.573 177.225 176.600 0.087 0.000 1.041 53 E CA -0.264 56.169 56.400 0.055 0.000 0.879 53 E CB 0.190 29.937 29.700 0.077 0.000 0.997 53 E HN 0.454 nan 8.360 nan 0.000 0.478 54 I N 2.301 122.928 120.570 0.095 0.000 2.416 54 I HA 0.047 4.216 4.170 -0.001 0.000 0.288 54 I C 0.119 176.312 176.117 0.128 0.000 1.051 54 I CA -0.158 61.244 61.300 0.170 0.000 1.375 54 I CB 0.462 38.612 38.000 0.251 0.000 1.407 54 I HN -0.036 nan 8.210 nan 0.000 0.516 55 N N 8.338 127.107 118.700 0.114 0.000 2.446 55 N HA 0.463 5.202 4.740 -0.001 0.000 0.265 55 N C -1.040 174.495 175.510 0.042 0.000 0.975 55 N CA -0.468 52.575 53.050 -0.013 0.000 0.928 55 N CB 2.121 40.536 38.487 -0.119 0.000 1.160 55 N HN 0.396 nan 8.380 nan 0.000 0.495 56 L N 3.212 124.376 121.223 -0.099 0.000 2.313 56 L HA 0.589 4.929 4.340 -0.001 0.000 0.283 56 L C 0.098 176.895 176.870 -0.121 0.000 1.013 56 L CA -0.692 54.072 54.840 -0.127 0.000 0.816 56 L CB 1.587 43.258 42.059 -0.648 0.000 1.236 56 L HN 0.296 nan 8.230 nan 0.000 0.419 57 I N 4.348 124.941 120.570 0.039 0.000 2.336 57 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 57 I C -0.332 175.929 176.117 0.239 0.000 0.991 57 I CA -0.387 60.949 61.300 0.060 0.000 1.227 57 I CB 1.978 39.914 38.000 -0.108 0.000 1.366 57 I HN 0.464 nan 8.210 nan 0.000 0.466 58 L N 7.524 128.924 121.223 0.294 0.000 2.262 58 L HA 0.413 4.752 4.340 -0.001 0.000 0.288 58 L C -0.515 176.522 176.870 0.278 0.000 1.035 58 L CA -0.339 54.726 54.840 0.375 0.000 0.820 58 L CB 0.547 42.898 42.059 0.486 0.000 1.204 58 L HN 0.582 nan 8.230 nan 0.000 0.424 59 N N 4.074 122.909 118.700 0.225 0.000 2.469 59 N HA 0.228 4.967 4.740 -0.001 0.000 0.253 59 N C -0.830 174.748 175.510 0.112 0.000 0.970 59 N CA -0.310 52.816 53.050 0.126 0.000 0.940 59 N CB 0.780 39.331 38.487 0.107 0.000 1.128 59 N HN 0.660 nan 8.380 nan 0.000 0.503 60 N N 1.516 120.263 118.700 0.079 0.000 2.401 60 N HA 0.027 4.766 4.740 -0.001 0.000 0.264 60 N C -0.907 174.608 175.510 0.008 0.000 1.238 60 N CA -0.413 52.675 53.050 0.064 0.000 0.889 60 N CB 0.699 39.242 38.487 0.094 0.000 1.196 60 N HN 0.546 nan 8.380 nan 0.000 0.511 61 E N 2.799 122.987 120.200 -0.020 0.000 2.324 61 E HA 0.121 4.470 4.350 -0.001 0.000 0.271 61 E C -2.203 174.371 176.600 -0.044 0.000 1.028 61 E CA -2.029 54.339 56.400 -0.054 0.000 0.890 61 E CB 0.677 30.324 29.700 -0.088 0.000 1.004 61 E HN 0.109 nan 8.360 nan 0.000 0.431 62 P HA 0.084 nan 4.420 nan 0.000 0.274 62 P C -0.928 176.323 177.300 -0.082 0.000 1.237 62 P CA -0.235 62.825 63.100 -0.068 0.000 0.793 62 P CB 0.335 32.005 31.700 -0.051 0.000 0.977 63 N N -1.125 117.488 118.700 -0.145 0.000 2.689 63 N HA -0.152 4.588 4.740 -0.001 0.000 0.263 63 N C -0.263 175.216 175.510 -0.051 0.000 0.987 63 N CA 1.147 54.097 53.050 -0.166 0.000 0.782 63 N CB -1.198 37.257 38.487 -0.054 0.000 0.903 63 N HN 0.635 nan 8.380 nan 0.000 0.547 64 S N -1.644 114.011 115.700 -0.075 0.000 2.806 64 S HA 0.601 5.070 4.470 -0.001 0.000 0.306 64 S C 1.075 175.797 174.600 0.203 0.000 1.167 64 S CA -1.090 57.161 58.200 0.084 0.000 0.847 64 S CB 1.142 64.365 63.200 0.038 0.000 1.216 64 S HN 0.052 nan 8.310 nan 0.000 0.532 65 I N 0.988 121.691 120.570 0.222 0.000 2.151 65 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 65 I C 2.886 179.153 176.117 0.251 0.000 1.080 65 I CA 1.972 63.426 61.300 0.256 0.000 1.339 65 I CB -0.772 37.328 38.000 0.167 0.000 1.039 65 I HN 0.837 nan 8.210 nan 0.000 0.409 66 A N 0.480 123.398 122.820 0.163 0.000 1.969 66 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 66 A C 2.474 180.156 177.584 0.163 0.000 1.169 66 A CA 1.936 54.067 52.037 0.157 0.000 0.635 66 A CB -0.702 18.361 19.000 0.105 0.000 0.810 66 A HN 0.541 nan 8.150 nan 0.000 0.445 67 S N -1.595 114.140 115.700 0.057 0.000 2.406 67 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 67 S C 1.816 176.386 174.600 -0.049 0.000 1.020 67 S CA 1.141 59.316 58.200 -0.042 0.000 0.965 67 S CB -0.722 62.376 63.200 -0.170 0.000 0.798 67 S HN 0.524 nan 8.310 nan 0.000 0.488 68 Y N 0.474 120.833 120.300 0.098 0.000 2.263 68 Y HA 0.178 4.728 4.550 -0.001 0.000 0.292 68 Y C 2.109 178.046 175.900 0.061 0.000 1.130 68 Y CA 0.531 58.668 58.100 0.061 0.000 1.179 68 Y CB -0.767 37.729 38.460 0.059 0.000 0.998 68 Y HN 0.356 nan 8.280 nan 0.000 0.532 69 F N 0.292 120.338 119.950 0.161 0.000 2.134 69 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 69 F C 2.296 178.133 175.800 0.061 0.000 1.097 69 F CA 1.338 59.417 58.000 0.131 0.000 1.264 69 F CB -0.390 38.718 39.000 0.180 0.000 1.001 69 F HN -0.028 nan 8.300 nan 0.000 0.479 70 A N -0.195 122.781 122.820 0.260 0.000 2.014 70 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 70 A C 2.289 179.851 177.584 -0.037 0.000 1.163 70 A CA 1.119 53.233 52.037 0.129 0.000 0.652 70 A CB -1.279 17.814 19.000 0.154 0.000 0.808 70 A HN 0.424 nan 8.150 nan 0.000 0.449 71 A N -0.099 122.689 122.820 -0.055 0.000 1.969 71 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 71 A C 1.946 179.413 177.584 -0.195 0.000 1.169 71 A CA 1.792 53.774 52.037 -0.092 0.000 0.635 71 A CB -0.346 18.624 19.000 -0.049 0.000 0.810 71 A HN 0.639 nan 8.150 nan 0.000 0.445 72 E N -1.223 118.770 120.200 -0.344 0.000 2.051 72 E HA -0.146 4.204 4.350 -0.001 0.000 0.189 72 E C 1.579 177.699 176.600 -0.799 0.000 0.979 72 E CA 1.063 57.091 56.400 -0.620 0.000 0.803 72 E CB -0.072 29.044 29.700 -0.974 0.000 0.761 72 E HN 0.705 nan 8.360 nan 0.000 0.451 73 H N -0.744 118.010 119.070 -0.527 0.000 2.622 73 H HA 0.290 4.845 4.556 -0.001 0.000 0.269 73 H C 0.921 175.951 175.328 -0.498 0.000 0.977 73 H CA 0.657 56.243 56.048 -0.770 0.000 1.179 73 H CB 0.803 29.791 29.762 -1.290 0.000 1.458 73 H HN 0.290 nan 8.280 nan 0.000 0.531 74 G N 1.821 110.520 108.800 -0.169 0.000 2.828 74 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.463 74 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.463 74 G C -2.610 172.320 174.900 0.050 0.000 1.394 74 G CA -1.068 43.998 45.100 -0.058 0.000 0.862 74 G HN 0.038 nan 8.290 nan 0.000 0.540 75 P HA 0.260 nan 4.420 nan 0.000 0.257 75 P C 0.321 177.791 177.300 0.284 0.000 1.162 75 P CA 1.392 64.589 63.100 0.161 0.000 0.762 75 P CB 0.407 32.177 31.700 0.116 0.000 0.753 76 S N 1.192 117.123 115.700 0.385 0.000 2.661 76 S HA 0.417 4.886 4.470 -0.001 0.000 0.268 76 S C -0.896 173.940 174.600 0.393 0.000 1.162 76 S CA -0.942 57.556 58.200 0.496 0.000 0.817 76 S CB 0.515 64.078 63.200 0.605 0.000 1.141 76 S HN 0.031 nan 8.310 nan 0.000 0.477 77 V N 1.901 121.941 119.914 0.209 0.000 2.368 77 V HA 0.265 4.384 4.120 -0.001 0.000 0.266 77 V C 1.171 177.177 176.094 -0.147 0.000 1.045 77 V CA -0.317 61.860 62.300 -0.204 0.000 0.899 77 V CB -0.070 31.577 31.823 -0.294 0.000 1.006 77 V HN 1.241 nan 8.190 nan 0.000 0.470 78 C N 1.767 120.893 119.300 -0.290 0.000 3.038 78 C HA 0.719 5.178 4.460 -0.001 0.000 0.279 78 C C 0.859 175.575 174.990 -0.455 0.000 1.276 78 C CA -0.093 58.488 59.018 -0.729 0.000 1.697 78 C CB -1.105 26.314 27.740 -0.534 0.000 2.032 78 C HN 0.886 nan 8.230 nan 0.000 0.636 79 G N 0.458 109.148 108.800 -0.184 0.000 2.732 79 G HA2 0.595 4.554 3.960 -0.001 0.000 0.296 79 G HA3 0.595 4.554 3.960 -0.001 0.000 0.296 79 G C -1.705 173.270 174.900 0.126 0.000 1.448 79 G CA -0.354 44.784 45.100 0.063 0.000 0.911 79 G HN 0.382 nan 8.290 nan 0.000 0.528 80 M N 1.474 121.174 119.600 0.168 0.000 2.378 80 M HA 0.751 5.230 4.480 -0.001 0.000 0.289 80 M C -1.303 175.006 176.300 0.015 0.000 1.136 80 M CA -0.725 54.628 55.300 0.089 0.000 0.917 80 M CB 2.149 34.767 32.600 0.031 0.000 1.669 80 M HN 1.058 nan 8.290 nan 0.000 0.461 81 A N 3.877 126.568 122.820 -0.216 0.000 2.343 81 A HA 0.855 5.175 4.320 -0.001 0.000 0.316 81 A C -1.806 175.769 177.584 -0.015 0.000 1.104 81 A CA -0.453 51.362 52.037 -0.371 0.000 0.768 81 A CB 0.890 19.076 19.000 -1.356 0.000 1.213 81 A HN 0.684 nan 8.150 nan 0.000 0.456 82 F N 0.752 120.666 119.950 -0.060 0.000 2.458 82 F HA 0.532 5.058 4.527 -0.001 0.000 0.330 82 F C 0.959 176.712 175.800 -0.078 0.000 1.082 82 F CA -1.131 56.819 58.000 -0.083 0.000 0.995 82 F CB 1.551 40.492 39.000 -0.099 0.000 1.170 82 F HN 0.573 nan 8.300 nan 0.000 0.478 83 R N 1.618 122.137 120.500 0.032 0.000 2.298 83 R HA 0.544 4.883 4.340 -0.001 0.000 0.310 83 R C -0.806 175.479 176.300 -0.024 0.000 1.068 83 R CA -0.338 55.684 56.100 -0.130 0.000 0.957 83 R CB 0.943 30.959 30.300 -0.473 0.000 1.003 83 R HN 0.551 nan 8.270 nan 0.000 0.454 84 V N 0.217 120.199 119.914 0.115 0.000 3.001 84 V HA 0.378 4.497 4.120 -0.001 0.000 0.314 84 V C 0.748 177.000 176.094 0.264 0.000 1.099 84 V CA -0.957 61.451 62.300 0.180 0.000 0.989 84 V CB 2.160 34.115 31.823 0.220 0.000 1.040 84 V HN 0.762 nan 8.190 nan 0.000 0.434 85 K N 0.390 120.917 120.400 0.211 0.000 2.062 85 K HA 0.019 4.338 4.320 -0.001 0.000 0.205 85 K C 0.321 177.019 176.600 0.164 0.000 1.051 85 K CA 1.658 58.069 56.287 0.208 0.000 0.941 85 K CB 0.180 32.767 32.500 0.145 0.000 0.719 85 K HN 0.923 nan 8.250 nan 0.000 0.440 86 D N -0.315 120.173 120.400 0.146 0.000 2.479 86 D HA 0.143 4.782 4.640 -0.001 0.000 0.246 86 D C -0.250 176.131 176.300 0.134 0.000 1.336 86 D CA -0.220 53.852 54.000 0.119 0.000 0.967 86 D CB 1.951 42.805 40.800 0.090 0.000 1.275 86 D HN 0.006 nan 8.370 nan 0.000 0.577 87 S N 2.572 118.353 115.700 0.135 0.000 2.370 87 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 87 S C 1.752 176.446 174.600 0.157 0.000 1.033 87 S CA 1.244 59.531 58.200 0.145 0.000 1.011 87 S CB 0.093 63.358 63.200 0.108 0.000 0.852 87 S HN 0.586 nan 8.310 nan 0.000 0.457 88 Q N 0.732 120.607 119.800 0.124 0.000 2.061 88 Q HA -0.119 4.221 4.340 -0.001 0.000 0.204 88 Q C 2.249 178.336 176.000 0.145 0.000 0.984 88 Q CA 1.343 57.229 55.803 0.138 0.000 0.846 88 Q CB -0.134 28.661 28.738 0.095 0.000 0.902 88 Q HN 0.467 nan 8.270 nan 0.000 0.421 89 K N 0.051 120.518 120.400 0.111 0.000 2.025 89 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 89 K C 2.095 178.751 176.600 0.093 0.000 1.049 89 K CA 1.146 57.486 56.287 0.087 0.000 0.933 89 K CB -0.179 32.364 32.500 0.071 0.000 0.714 89 K HN 0.137 nan 8.250 nan 0.000 0.438 90 A N 0.579 123.475 122.820 0.128 0.000 1.933 90 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 90 A C 2.054 179.718 177.584 0.134 0.000 1.175 90 A CA 1.253 53.368 52.037 0.129 0.000 0.628 90 A CB -0.654 18.461 19.000 0.191 0.000 0.814 90 A HN 0.412 nan 8.150 nan 0.000 0.444 91 Y N 1.031 121.361 120.300 0.050 0.000 2.220 91 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 91 Y C 2.075 177.980 175.900 0.010 0.000 1.129 91 Y CA 1.894 60.017 58.100 0.038 0.000 1.161 91 Y CB -0.583 37.910 38.460 0.055 0.000 0.997 91 Y HN 0.449 nan 8.280 nan 0.000 0.522 92 N N -0.358 118.347 118.700 0.009 0.000 2.166 92 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 92 N C 1.986 177.432 175.510 -0.107 0.000 1.019 92 N CA 0.824 53.827 53.050 -0.078 0.000 0.856 92 N CB -0.195 38.300 38.487 0.014 0.000 0.993 92 N HN 0.277 nan 8.380 nan 0.000 0.426 93 R N 0.993 121.448 120.500 -0.075 0.000 2.115 93 R HA 0.006 4.346 4.340 -0.001 0.000 0.226 93 R C 2.135 178.334 176.300 -0.167 0.000 1.100 93 R CA 1.008 57.048 56.100 -0.099 0.000 0.980 93 R CB -0.072 30.187 30.300 -0.068 0.000 0.875 93 R HN 0.138 nan 8.270 nan 0.000 0.445 94 A N 1.194 123.891 122.820 -0.205 0.000 1.877 94 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 94 A C 2.138 179.569 177.584 -0.255 0.000 1.186 94 A CA 1.175 53.050 52.037 -0.270 0.000 0.620 94 A CB -0.547 18.305 19.000 -0.247 0.000 0.822 94 A HN 0.325 nan 8.150 nan 0.000 0.443 95 L N -0.876 120.172 121.223 -0.292 0.000 2.141 95 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 95 L C 2.479 179.247 176.870 -0.170 0.000 1.094 95 L CA 1.559 56.242 54.840 -0.260 0.000 0.763 95 L CB -0.663 41.183 42.059 -0.355 0.000 0.908 95 L HN 0.487 nan 8.230 nan 0.000 0.437 96 E N 0.330 120.440 120.200 -0.150 0.000 2.150 96 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 96 E C 1.846 178.377 176.600 -0.114 0.000 0.985 96 E CA 0.799 57.133 56.400 -0.110 0.000 0.814 96 E CB 0.006 29.652 29.700 -0.090 0.000 0.752 96 E HN 0.460 nan 8.360 nan 0.000 0.466 97 L N -0.330 120.806 121.223 -0.146 0.000 2.627 97 L HA 0.210 4.549 4.340 -0.001 0.000 0.232 97 L C 1.189 177.966 176.870 -0.154 0.000 1.150 97 L CA 0.293 55.041 54.840 -0.153 0.000 0.917 97 L CB 0.064 42.007 42.059 -0.194 0.000 1.104 97 L HN 0.326 nan 8.230 nan 0.000 0.445 98 G N -0.471 108.249 108.800 -0.134 0.000 2.179 98 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 98 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 98 G C 0.466 175.307 174.900 -0.098 0.000 0.990 98 G CA -0.147 44.891 45.100 -0.105 0.000 0.646 98 G HN 0.476 nan 8.290 nan 0.000 0.517 99 A N -0.021 122.717 122.820 -0.137 0.000 2.483 99 A HA 0.548 4.867 4.320 -0.001 0.000 0.238 99 A C 0.582 178.138 177.584 -0.046 0.000 1.070 99 A CA 1.092 53.075 52.037 -0.091 0.000 0.770 99 A CB 0.335 19.253 19.000 -0.136 0.000 1.008 99 A HN 0.734 nan 8.150 nan 0.000 0.497 100 Q N 2.283 122.098 119.800 0.025 0.000 2.331 100 Q HA 0.370 4.709 4.340 -0.001 0.000 0.257 100 Q C -2.450 173.589 176.000 0.064 0.000 0.957 100 Q CA -2.234 53.593 55.803 0.040 0.000 0.923 100 Q CB 1.270 30.048 28.738 0.066 0.000 1.212 100 Q HN 0.548 nan 8.270 nan 0.000 0.443 101 P HA 0.135 nan 4.420 nan 0.000 0.275 101 P C -0.788 176.598 177.300 0.143 0.000 1.227 101 P CA 0.184 63.372 63.100 0.148 0.000 0.781 101 P CB 0.978 32.778 31.700 0.167 0.000 0.906 102 I N 2.554 123.212 120.570 0.146 0.000 2.389 102 I HA 0.239 4.408 4.170 -0.001 0.000 0.288 102 I C 0.482 176.669 176.117 0.117 0.000 0.999 102 I CA -0.824 60.539 61.300 0.104 0.000 1.129 102 I CB 1.228 39.246 38.000 0.030 0.000 1.288 102 I HN 0.481 nan 8.210 nan 0.000 0.444 103 H N 7.021 126.125 119.070 0.058 0.000 2.527 103 H HA 0.598 5.153 4.556 -0.001 0.000 0.321 103 H C -1.130 174.229 175.328 0.053 0.000 1.087 103 H CA -0.143 55.937 56.048 0.054 0.000 1.337 103 H CB 1.019 30.814 29.762 0.055 0.000 1.440 103 H HN 0.451 nan 8.280 nan 0.000 0.490 104 I N 5.169 125.449 120.570 -0.485 0.000 2.418 104 I HA 0.118 4.287 4.170 -0.001 0.000 0.287 104 I C -0.434 175.485 176.117 -0.329 0.000 1.008 104 I CA -0.819 60.356 61.300 -0.208 0.000 1.104 104 I CB 1.534 39.518 38.000 -0.026 0.000 1.264 104 I HN 0.663 nan 8.210 nan 0.000 0.438 105 D N 4.528 124.918 120.400 -0.017 0.000 2.399 105 D HA 0.246 4.885 4.640 -0.001 0.000 0.241 105 D C 0.153 176.469 176.300 0.028 0.000 1.133 105 D CA 0.561 54.619 54.000 0.096 0.000 0.890 105 D CB 1.312 42.198 40.800 0.143 0.000 1.201 105 D HN 0.593 nan 8.370 nan 0.000 0.432 106 T N -2.106 112.476 114.554 0.046 0.000 2.900 106 T HA 0.634 4.983 4.350 -0.001 0.000 0.303 106 T C 0.201 174.929 174.700 0.046 0.000 1.142 106 T CA -1.020 61.105 62.100 0.041 0.000 1.007 106 T CB 1.834 70.720 68.868 0.030 0.000 1.156 106 T HN 0.257 nan 8.240 nan 0.000 0.490 107 G N 0.791 109.621 108.800 0.049 0.000 2.537 107 G HA2 0.670 4.629 3.960 -0.001 0.000 0.297 107 G HA3 0.670 4.629 3.960 -0.001 0.000 0.297 107 G C -2.676 172.237 174.900 0.022 0.000 1.310 107 G CA -1.839 43.283 45.100 0.036 0.000 1.027 107 G HN 0.710 nan 8.290 nan 0.000 0.505 108 P HA 0.072 nan 4.420 nan 0.000 0.264 108 P C 0.387 177.685 177.300 -0.003 0.000 1.193 108 P CA 0.211 63.316 63.100 0.008 0.000 0.763 108 P CB 0.530 32.234 31.700 0.007 0.000 0.810 109 M N -1.263 118.336 119.600 -0.003 0.000 2.899 109 M HA -0.201 4.278 4.480 -0.001 0.000 0.195 109 M C -0.191 176.095 176.300 -0.023 0.000 0.603 109 M CA 1.215 56.509 55.300 -0.011 0.000 0.712 109 M CB -2.605 29.987 32.600 -0.013 0.000 2.569 109 M HN 0.477 nan 8.290 nan 0.000 0.406 110 E N 0.241 120.428 120.200 -0.020 0.000 2.250 110 E HA 0.671 5.020 4.350 -0.001 0.000 0.269 110 E C 0.095 176.687 176.600 -0.013 0.000 1.018 110 E CA -0.882 55.499 56.400 -0.033 0.000 0.873 110 E CB 1.329 31.016 29.700 -0.023 0.000 1.134 110 E HN 0.293 nan 8.360 nan 0.000 0.403 111 L N 2.073 123.287 121.223 -0.015 0.000 2.439 111 L HA 0.087 4.426 4.340 -0.001 0.000 0.269 111 L C 0.597 177.470 176.870 0.005 0.000 1.179 111 L CA -0.280 54.558 54.840 -0.003 0.000 0.828 111 L CB 0.154 42.212 42.059 -0.000 0.000 1.106 111 L HN 0.434 nan 8.230 nan 0.000 0.467 112 N N 3.892 122.590 118.700 -0.002 0.000 2.868 112 N HA 0.198 4.937 4.740 -0.001 0.000 0.252 112 N C -0.767 174.726 175.510 -0.028 0.000 1.130 112 N CA -0.227 52.810 53.050 -0.021 0.000 1.026 112 N CB -0.066 38.407 38.487 -0.022 0.000 1.335 112 N HN 0.430 nan 8.380 nan 0.000 0.516 113 L N 3.785 125.017 121.223 0.015 0.000 2.433 113 L HA 0.277 4.616 4.340 -0.001 0.000 0.275 113 L C -1.646 175.236 176.870 0.020 0.000 1.128 113 L CA -1.400 53.485 54.840 0.076 0.000 0.875 113 L CB 0.166 42.355 42.059 0.217 0.000 1.171 113 L HN 0.271 nan 8.230 nan 0.000 0.463 114 P HA 0.468 nan 4.420 nan 0.000 0.284 114 P C -1.054 176.198 177.300 -0.079 0.000 1.253 114 P CA -0.378 62.533 63.100 -0.316 0.000 0.800 114 P CB 1.926 33.182 31.700 -0.739 0.000 0.961 115 A N 2.811 125.606 122.820 -0.041 0.000 2.594 115 A HA 0.768 5.087 4.320 -0.001 0.000 0.295 115 A C -0.532 177.137 177.584 0.141 0.000 1.071 115 A CA -0.756 51.270 52.037 -0.018 0.000 0.685 115 A CB 1.060 19.859 19.000 -0.335 0.000 1.285 115 A HN 0.597 nan 8.150 nan 0.000 0.405 116 I N -1.824 118.813 120.570 0.111 0.000 3.067 116 I HA 0.623 4.792 4.170 -0.001 0.000 0.312 116 I C -0.274 175.902 176.117 0.099 0.000 1.073 116 I CA -1.117 60.263 61.300 0.134 0.000 1.016 116 I CB 1.792 39.885 38.000 0.155 0.000 1.227 116 I HN 0.471 nan 8.210 nan 0.000 0.456 117 K N 1.882 122.363 120.400 0.136 0.000 2.322 117 K HA 0.497 4.816 4.320 -0.001 0.000 0.283 117 K C 0.037 176.753 176.600 0.194 0.000 1.042 117 K CA -0.066 56.301 56.287 0.135 0.000 0.958 117 K CB 1.365 33.951 32.500 0.144 0.000 0.984 117 K HN 0.914 nan 8.250 nan 0.000 0.473 118 G N 2.045 110.906 108.800 0.101 0.000 3.257 118 G HA2 0.284 4.243 3.960 -0.001 0.000 0.205 118 G HA3 0.284 4.243 3.960 -0.001 0.000 0.205 118 G C -0.766 174.106 174.900 -0.047 0.000 1.234 118 G CA -0.837 44.266 45.100 0.005 0.000 0.918 118 G HN 0.573 nan 8.290 nan 0.000 0.602 119 I N 1.515 121.797 120.570 -0.480 0.000 2.943 119 I HA 0.308 4.477 4.170 -0.001 0.000 0.296 119 I C 1.460 177.451 176.117 -0.211 0.000 1.220 119 I CA 1.777 62.614 61.300 -0.771 0.000 1.409 119 I CB 0.094 37.234 38.000 -1.434 0.000 1.374 119 I HN 1.416 nan 8.210 nan 0.000 0.545 120 G N 4.449 113.269 108.800 0.032 0.000 2.168 120 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.257 120 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.257 120 G C 1.218 176.307 174.900 0.314 0.000 0.997 120 G CA 0.530 45.748 45.100 0.196 0.000 0.708 120 G HN 2.154 nan 8.290 nan 0.000 0.520 121 G N -1.602 107.346 108.800 0.247 0.000 2.217 121 G HA2 0.183 4.142 3.960 -0.001 0.000 0.246 121 G HA3 0.183 4.142 3.960 -0.001 0.000 0.246 121 G C 0.912 175.916 174.900 0.172 0.000 0.990 121 G CA 1.134 46.378 45.100 0.240 0.000 0.627 121 G HN 2.303 nan 8.290 nan 0.000 0.522 122 A N 1.584 124.464 122.820 0.101 0.000 2.524 122 A HA 0.595 4.914 4.320 -0.001 0.000 0.250 122 A C -1.376 176.140 177.584 -0.113 0.000 1.078 122 A CA -0.264 51.677 52.037 -0.160 0.000 0.761 122 A CB 0.037 18.852 19.000 -0.309 0.000 1.012 122 A HN 0.233 nan 8.150 nan 0.000 0.500 123 P HA 0.144 nan 4.420 nan 0.000 0.267 123 P C -0.559 176.599 177.300 -0.237 0.000 1.200 123 P CA 0.051 63.017 63.100 -0.225 0.000 0.772 123 P CB 0.461 31.920 31.700 -0.401 0.000 0.855 124 L N 4.031 125.126 121.223 -0.214 0.000 2.324 124 L HA 0.392 4.731 4.340 -0.001 0.000 0.274 124 L C -0.895 175.889 176.870 -0.143 0.000 1.012 124 L CA -0.853 53.886 54.840 -0.167 0.000 0.859 124 L CB 0.125 42.146 42.059 -0.064 0.000 1.224 124 L HN 0.298 nan 8.230 nan 0.000 0.429 125 Y N 4.354 124.588 120.300 -0.111 0.000 2.301 125 Y HA 0.331 4.880 4.550 -0.001 0.000 0.328 125 Y C -0.095 175.788 175.900 -0.028 0.000 1.242 125 Y CA -0.557 57.511 58.100 -0.053 0.000 1.323 125 Y CB 0.826 39.237 38.460 -0.081 0.000 1.266 125 Y HN 0.372 nan 8.280 nan 0.000 0.527 126 L N 4.127 125.487 121.223 0.230 0.000 2.417 126 L HA 0.362 4.701 4.340 -0.001 0.000 0.259 126 L C -1.236 175.748 176.870 0.191 0.000 1.023 126 L CA -0.411 54.564 54.840 0.226 0.000 0.901 126 L CB 0.337 42.557 42.059 0.268 0.000 1.227 126 L HN 0.433 nan 8.230 nan 0.000 0.454 127 I N 2.216 122.891 120.570 0.176 0.000 2.336 127 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 127 I C 0.617 176.901 176.117 0.278 0.000 0.991 127 I CA -0.383 61.028 61.300 0.184 0.000 1.227 127 I CB 1.579 39.666 38.000 0.145 0.000 1.366 127 I HN 0.498 nan 8.210 nan 0.000 0.466 128 D N 4.424 124.987 120.400 0.273 0.000 2.479 128 D HA 0.054 4.693 4.640 -0.001 0.000 0.218 128 D C 0.544 176.933 176.300 0.149 0.000 1.177 128 D CA -0.297 53.900 54.000 0.328 0.000 0.830 128 D CB 0.336 41.251 40.800 0.193 0.000 1.014 128 D HN 0.512 nan 8.370 nan 0.000 0.503 129 R N 0.905 121.507 120.500 0.170 0.000 2.412 129 R HA 0.490 4.829 4.340 -0.001 0.000 0.304 129 R C -1.495 174.861 176.300 0.093 0.000 1.066 129 R CA -0.707 55.368 56.100 -0.040 0.000 0.923 129 R CB 0.220 30.505 30.300 -0.025 0.000 1.156 129 R HN 0.028 nan 8.270 nan 0.000 0.513 130 F N 1.532 121.511 119.950 0.047 0.000 2.950 130 F HA 0.839 5.365 4.527 -0.001 0.000 0.327 130 F C 0.574 176.421 175.800 0.077 0.000 1.197 130 F CA -0.477 57.568 58.000 0.076 0.000 0.954 130 F CB 0.063 39.121 39.000 0.098 0.000 1.442 130 F HN 0.662 nan 8.300 nan 0.000 0.509 131 G N 0.391 109.395 108.800 0.339 0.000 2.578 131 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.275 131 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.275 131 G C -0.402 174.549 174.900 0.086 0.000 1.271 131 G CA 0.384 45.601 45.100 0.195 0.000 0.941 131 G HN 1.014 nan 8.290 nan 0.000 0.564 132 E N -0.189 120.037 120.200 0.043 0.000 2.961 132 E HA 0.526 4.876 4.350 -0.001 0.000 0.254 132 E C 1.030 177.631 176.600 0.001 0.000 1.192 132 E CA 0.145 56.563 56.400 0.031 0.000 1.069 132 E CB 0.861 30.583 29.700 0.037 0.000 1.338 132 E HN 2.041 nan 8.360 nan 0.000 0.596 133 G N 0.323 109.127 108.800 0.008 0.000 2.598 133 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 133 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 133 G C -0.588 174.324 174.900 0.019 0.000 1.302 133 G CA -0.226 44.875 45.100 0.001 0.000 0.903 133 G HN 0.415 nan 8.290 nan 0.000 0.575 134 S N 0.700 116.410 115.700 0.016 0.000 2.452 134 S HA 0.626 5.095 4.470 -0.001 0.000 0.284 134 S C 0.916 175.533 174.600 0.029 0.000 1.171 134 S CA 0.244 58.467 58.200 0.038 0.000 1.064 134 S CB 1.205 64.425 63.200 0.034 0.000 0.967 134 S HN 1.538 nan 8.310 nan 0.000 0.484 135 S N 3.334 119.077 115.700 0.071 0.000 2.625 135 S HA 0.261 4.730 4.470 -0.001 0.000 0.258 135 S C 1.620 176.187 174.600 -0.056 0.000 1.256 135 S CA -0.589 57.640 58.200 0.049 0.000 0.983 135 S CB -0.182 63.131 63.200 0.187 0.000 1.032 135 S HN 0.751 nan 8.310 nan 0.000 0.572 136 I N -1.989 118.433 120.570 -0.247 0.000 2.546 136 I HA -0.037 4.132 4.170 -0.001 0.000 0.255 136 I C 1.675 177.618 176.117 -0.291 0.000 1.163 136 I CA 0.967 62.089 61.300 -0.297 0.000 1.457 136 I CB -0.649 37.149 38.000 -0.337 0.000 1.092 136 I HN 0.602 nan 8.210 nan 0.000 0.434 137 Y N 1.760 122.105 120.300 0.074 0.000 2.314 137 Y HA -0.062 4.488 4.550 -0.001 0.000 0.293 137 Y C 2.197 178.110 175.900 0.021 0.000 1.129 137 Y CA 0.779 58.865 58.100 -0.024 0.000 1.201 137 Y CB -0.955 37.356 38.460 -0.249 0.000 0.999 137 Y HN 0.168 nan 8.280 nan 0.000 0.541 138 D N 0.317 120.836 120.400 0.199 0.000 2.178 138 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 138 D C 1.946 178.301 176.300 0.092 0.000 0.980 138 D CA 1.394 55.512 54.000 0.196 0.000 0.842 138 D CB -0.069 40.835 40.800 0.174 0.000 0.948 138 D HN 0.398 nan 8.370 nan 0.000 0.472 139 I N 0.391 120.985 120.570 0.040 0.000 2.731 139 I HA -0.083 4.086 4.170 -0.001 0.000 0.260 139 I C 1.223 177.307 176.117 -0.056 0.000 1.138 139 I CA 0.629 61.926 61.300 -0.004 0.000 1.461 139 I CB 0.247 38.238 38.000 -0.015 0.000 1.128 139 I HN -0.252 nan 8.210 nan 0.000 0.438 140 D N -0.047 120.317 120.400 -0.059 0.000 2.367 140 D HA 0.172 4.811 4.640 -0.001 0.000 0.207 140 D C -0.024 175.976 176.300 -0.499 0.000 1.034 140 D CA 0.593 54.430 54.000 -0.272 0.000 0.861 140 D CB 0.527 41.192 40.800 -0.225 0.000 0.943 140 D HN 0.073 nan 8.370 nan 0.000 0.515 141 F N -0.160 119.608 119.950 -0.304 0.000 2.598 141 F HA 0.435 4.961 4.527 -0.001 0.000 0.327 141 F C 0.007 175.632 175.800 -0.291 0.000 1.057 141 F CA -1.198 56.614 58.000 -0.314 0.000 0.957 141 F CB 1.793 40.614 39.000 -0.298 0.000 1.278 141 F HN -0.461 nan 8.300 nan 0.000 0.484 142 V N 2.442 122.323 119.914 -0.055 0.000 2.350 142 V HA 0.282 4.401 4.120 -0.001 0.000 0.285 142 V C -0.778 175.282 176.094 -0.056 0.000 1.014 142 V CA -1.057 61.218 62.300 -0.041 0.000 0.831 142 V CB 0.500 32.321 31.823 -0.003 0.000 1.000 142 V HN 0.495 nan 8.190 nan 0.000 0.433 143 Y N 4.035 124.380 120.300 0.075 0.000 2.578 143 Y HA 0.207 4.756 4.550 -0.001 0.000 0.339 143 Y C 0.780 176.696 175.900 0.027 0.000 1.231 143 Y CA -0.102 58.022 58.100 0.041 0.000 1.461 143 Y CB 0.334 38.804 38.460 0.016 0.000 1.323 143 Y HN 0.437 nan 8.280 nan 0.000 0.590 144 L N 2.354 123.682 121.223 0.174 0.000 2.453 144 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 144 L C 0.483 177.399 176.870 0.077 0.000 1.182 144 L CA -0.297 54.597 54.840 0.091 0.000 0.858 144 L CB 0.269 42.356 42.059 0.046 0.000 1.120 144 L HN 0.599 nan 8.230 nan 0.000 0.474 145 E N 2.373 122.605 120.200 0.053 0.000 2.614 145 E HA 0.084 4.433 4.350 -0.001 0.000 0.245 145 E C 1.139 177.751 176.600 0.020 0.000 1.039 145 E CA 1.078 57.500 56.400 0.036 0.000 0.948 145 E CB -0.035 29.681 29.700 0.026 0.000 0.937 145 E HN 0.732 nan 8.360 nan 0.000 0.498 146 G N 2.856 111.664 108.800 0.013 0.000 2.184 146 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 146 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 146 G C 0.351 175.244 174.900 -0.012 0.000 0.975 146 G CA 0.177 45.275 45.100 -0.003 0.000 0.642 146 G HN 0.566 nan 8.290 nan 0.000 0.536 147 V N 1.052 120.963 119.914 -0.006 0.000 2.811 147 V HA 0.403 4.523 4.120 -0.001 0.000 0.302 147 V C 0.964 177.035 176.094 -0.038 0.000 1.063 147 V CA 0.207 62.497 62.300 -0.018 0.000 1.088 147 V CB 1.631 33.450 31.823 -0.007 0.000 0.982 147 V HN 0.531 nan 8.190 nan 0.000 0.485 148 E N 3.750 123.921 120.200 -0.048 0.000 2.328 148 E HA 0.055 4.405 4.350 -0.001 0.000 0.265 148 E C 0.875 177.427 176.600 -0.080 0.000 1.057 148 E CA 0.414 56.774 56.400 -0.066 0.000 0.916 148 E CB 0.488 30.153 29.700 -0.059 0.000 0.993 148 E HN 0.442 nan 8.360 nan 0.000 0.446 149 R N 3.291 123.716 120.500 -0.126 0.000 2.235 149 R HA 0.110 4.449 4.340 -0.001 0.000 0.213 149 R C -0.070 176.160 176.300 -0.118 0.000 1.059 149 R CA 0.694 56.689 56.100 -0.175 0.000 0.997 149 R CB 0.232 30.287 30.300 -0.408 0.000 0.884 149 R HN 0.453 nan 8.270 nan 0.000 0.462 150 N N 1.002 119.645 118.700 -0.096 0.000 2.790 150 N HA 0.184 4.923 4.740 -0.001 0.000 0.256 150 N C -2.722 172.745 175.510 -0.071 0.000 1.409 150 N CA -1.025 51.981 53.050 -0.074 0.000 0.799 150 N CB 1.698 40.147 38.487 -0.064 0.000 1.170 150 N HN 0.020 nan 8.380 nan 0.000 0.507 151 P HA 0.137 nan 4.420 nan 0.000 0.275 151 P C 0.894 178.133 177.300 -0.102 0.000 1.228 151 P CA -0.270 62.778 63.100 -0.086 0.000 0.786 151 P CB 2.050 33.696 31.700 -0.090 0.000 0.927 152 V N 1.213 121.067 119.914 -0.100 0.000 2.992 152 V HA 0.111 4.230 4.120 -0.001 0.000 0.250 152 V C 1.708 177.711 176.094 -0.152 0.000 1.090 152 V CA 1.642 63.877 62.300 -0.109 0.000 1.101 152 V CB -1.094 30.681 31.823 -0.079 0.000 0.743 152 V HN 1.059 nan 8.190 nan 0.000 0.468 153 G N 0.995 109.701 108.800 -0.156 0.000 2.596 153 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.295 153 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.295 153 G C 0.878 175.675 174.900 -0.172 0.000 1.240 153 G CA 0.496 45.478 45.100 -0.196 0.000 0.985 153 G HN 1.147 nan 8.290 nan 0.000 0.555 154 A N 0.209 122.903 122.820 -0.210 0.000 2.302 154 A HA 0.587 4.906 4.320 -0.001 0.000 0.219 154 A C 2.294 179.800 177.584 -0.131 0.000 1.243 154 A CA 1.637 53.575 52.037 -0.164 0.000 0.856 154 A CB -0.850 18.029 19.000 -0.202 0.000 0.893 154 A HN 2.898 nan 8.150 nan 0.000 0.491 155 G N -1.163 107.558 108.800 -0.132 0.000 2.176 155 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.232 155 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.232 155 G C 0.094 174.954 174.900 -0.067 0.000 0.986 155 G CA 0.021 45.072 45.100 -0.081 0.000 0.643 155 G HN 0.416 nan 8.290 nan 0.000 0.522 156 L N 0.446 121.595 121.223 -0.123 0.000 2.410 156 L HA 0.339 4.678 4.340 -0.001 0.000 0.273 156 L C 1.613 178.453 176.870 -0.050 0.000 1.152 156 L CA -0.078 54.728 54.840 -0.057 0.000 0.855 156 L CB 0.753 42.721 42.059 -0.153 0.000 1.129 156 L HN 0.100 nan 8.230 nan 0.000 0.463 157 K N 2.646 123.070 120.400 0.041 0.000 2.216 157 K HA 0.222 4.541 4.320 -0.001 0.000 0.207 157 K C 0.122 176.774 176.600 0.086 0.000 1.041 157 K CA 0.653 56.966 56.287 0.044 0.000 0.966 157 K CB 0.646 33.178 32.500 0.053 0.000 0.955 157 K HN 0.551 nan 8.250 nan 0.000 0.468 158 V N -1.113 118.886 119.914 0.140 0.000 3.130 158 V HA 0.465 4.584 4.120 -0.001 0.000 0.310 158 V C -0.446 175.789 176.094 0.235 0.000 1.158 158 V CA -1.266 61.139 62.300 0.174 0.000 1.029 158 V CB 1.685 33.596 31.823 0.147 0.000 1.057 158 V HN 0.064 nan 8.190 nan 0.000 0.436 159 I N 1.977 122.671 120.570 0.208 0.000 2.505 159 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 159 I C 1.153 177.279 176.117 0.016 0.000 1.104 159 I CA 0.491 61.810 61.300 0.032 0.000 1.387 159 I CB 0.581 38.416 38.000 -0.276 0.000 1.404 159 I HN 0.962 nan 8.210 nan 0.000 0.528 160 D N 5.328 125.702 120.400 -0.042 0.000 2.144 160 D HA -0.051 4.589 4.640 -0.001 0.000 0.207 160 D C 0.448 176.872 176.300 0.208 0.000 0.970 160 D CA 1.243 55.291 54.000 0.080 0.000 0.853 160 D CB 0.391 41.230 40.800 0.065 0.000 1.007 160 D HN 0.674 nan 8.370 nan 0.000 0.469 161 H N -2.371 116.689 119.070 -0.018 0.000 2.932 161 H HA 0.485 5.040 4.556 -0.001 0.000 0.307 161 H C -1.599 173.606 175.328 -0.205 0.000 1.391 161 H CA -1.057 55.013 56.048 0.037 0.000 1.130 161 H CB 0.490 30.362 29.762 0.184 0.000 1.836 161 H HN 0.043 nan 8.280 nan 0.000 0.522 162 L N -0.911 120.259 121.223 -0.088 0.000 2.506 162 L HA 0.638 4.977 4.340 -0.001 0.000 0.257 162 L C -0.132 176.568 176.870 -0.284 0.000 0.964 162 L CA -0.610 54.046 54.840 -0.307 0.000 0.836 162 L CB 1.778 43.651 42.059 -0.309 0.000 1.384 162 L HN 1.010 nan 8.230 nan 0.000 0.410 163 T N -2.307 111.952 114.554 -0.491 0.000 2.912 163 T HA 0.742 5.091 4.350 -0.001 0.000 0.280 163 T C -0.603 173.922 174.700 -0.293 0.000 0.989 163 T CA -0.469 61.349 62.100 -0.471 0.000 0.995 163 T CB 0.985 69.474 68.868 -0.631 0.000 1.077 163 T HN 0.698 nan 8.240 nan 0.000 0.531 164 H N 0.969 119.814 119.070 -0.375 0.000 2.658 164 H HA 0.495 5.051 4.556 -0.001 0.000 0.337 164 H C -0.718 174.381 175.328 -0.382 0.000 1.009 164 H CA -1.075 54.728 56.048 -0.408 0.000 1.231 164 H CB 0.874 30.382 29.762 -0.425 0.000 1.508 164 H HN 0.521 nan 8.280 nan 0.000 0.517 165 N N 2.303 120.780 118.700 -0.371 0.000 2.408 165 N HA 0.276 5.015 4.740 -0.001 0.000 0.257 165 N C -0.083 175.296 175.510 -0.219 0.000 1.064 165 N CA -0.327 52.512 53.050 -0.352 0.000 0.952 165 N CB 1.265 39.350 38.487 -0.669 0.000 1.093 165 N HN 0.433 nan 8.380 nan 0.000 0.490 166 V N 0.339 120.195 119.914 -0.096 0.000 3.046 166 V HA 0.611 4.730 4.120 -0.001 0.000 0.316 166 V C -0.424 175.663 176.094 -0.011 0.000 1.104 166 V CA -0.904 61.388 62.300 -0.013 0.000 1.006 166 V CB 0.928 32.881 31.823 0.216 0.000 1.058 166 V HN 0.370 nan 8.190 nan 0.000 0.440 167 Y N 1.015 121.411 120.300 0.159 0.000 2.357 167 Y HA 0.464 5.014 4.550 -0.001 0.000 0.340 167 Y C 1.324 177.295 175.900 0.119 0.000 1.260 167 Y CA -0.343 57.833 58.100 0.126 0.000 1.425 167 Y CB 0.372 38.895 38.460 0.104 0.000 1.326 167 Y HN 0.529 nan 8.280 nan 0.000 0.580 168 R N 1.200 121.873 120.500 0.288 0.000 2.504 168 R HA 0.091 4.430 4.340 -0.001 0.000 0.291 168 R C 1.154 177.551 176.300 0.162 0.000 0.974 168 R CA 0.903 57.115 56.100 0.187 0.000 1.077 168 R CB -0.911 29.478 30.300 0.148 0.000 0.926 168 R HN 1.060 nan 8.270 nan 0.000 0.407 169 G N 2.979 111.868 108.800 0.147 0.000 2.217 169 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.246 169 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.246 169 G C 0.931 175.924 174.900 0.156 0.000 0.990 169 G CA 0.173 45.349 45.100 0.127 0.000 0.627 169 G HN 0.572 nan 8.290 nan 0.000 0.522 170 R N -0.466 120.160 120.500 0.210 0.000 2.317 170 R HA 0.392 4.731 4.340 -0.001 0.000 0.208 170 R C 2.395 178.918 176.300 0.371 0.000 0.914 170 R CA 0.504 56.769 56.100 0.275 0.000 1.060 170 R CB -0.165 30.334 30.300 0.333 0.000 1.015 170 R HN 0.543 nan 8.270 nan 0.000 0.498 171 M N 0.515 120.295 119.600 0.300 0.000 2.108 171 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 171 M C 1.922 178.389 176.300 0.278 0.000 1.066 171 M CA 1.580 57.059 55.300 0.297 0.000 1.107 171 M CB 0.048 32.784 32.600 0.226 0.000 1.356 171 M HN -0.040 nan 8.290 nan 0.000 0.406 172 V N -0.509 119.534 119.914 0.215 0.000 2.295 172 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 172 V C 2.065 178.244 176.094 0.143 0.000 1.049 172 V CA 2.147 64.544 62.300 0.161 0.000 1.024 172 V CB -0.900 30.996 31.823 0.122 0.000 0.648 172 V HN 0.588 nan 8.190 nan 0.000 0.447 173 Y N -0.476 119.832 120.300 0.013 0.000 2.097 173 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 173 Y C 2.120 177.904 175.900 -0.195 0.000 1.152 173 Y CA 2.020 60.033 58.100 -0.145 0.000 1.136 173 Y CB -0.420 37.875 38.460 -0.275 0.000 0.975 173 Y HN 0.316 nan 8.280 nan 0.000 0.498 174 W N -0.452 120.966 121.300 0.197 0.000 2.467 174 W HA -0.016 4.644 4.660 -0.001 0.000 0.275 174 W C 2.576 179.206 176.519 0.185 0.000 1.239 174 W CA 1.121 58.548 57.345 0.137 0.000 1.266 174 W CB -0.497 29.126 29.460 0.270 0.000 1.112 174 W HN 0.145 nan 8.180 nan 0.000 0.576 175 A N 0.595 123.610 122.820 0.325 0.000 1.898 175 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 175 A C 1.771 179.463 177.584 0.179 0.000 1.181 175 A CA 2.035 54.233 52.037 0.268 0.000 0.620 175 A CB -1.036 18.085 19.000 0.201 0.000 0.819 175 A HN 0.392 nan 8.150 nan 0.000 0.442 176 N N -0.974 117.757 118.700 0.052 0.000 2.142 176 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 176 N C 1.437 176.904 175.510 -0.072 0.000 1.023 176 N CA 1.820 54.849 53.050 -0.035 0.000 0.852 176 N CB -0.482 37.935 38.487 -0.115 0.000 0.998 176 N HN 0.397 nan 8.380 nan 0.000 0.424 177 F N -0.028 119.722 119.950 -0.333 0.000 2.126 177 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 177 F C 1.395 177.047 175.800 -0.245 0.000 1.096 177 F CA 1.523 59.290 58.000 -0.389 0.000 1.255 177 F CB -0.499 38.167 39.000 -0.557 0.000 0.997 177 F HN 0.096 nan 8.300 nan 0.000 0.479 178 Y N 0.393 120.804 120.300 0.184 0.000 2.337 178 Y HA -0.023 4.526 4.550 -0.001 0.000 0.293 178 Y C 2.354 178.267 175.900 0.021 0.000 1.123 178 Y CA 1.298 59.349 58.100 -0.082 0.000 1.201 178 Y CB -0.688 37.359 38.460 -0.688 0.000 1.011 178 Y HN 0.146 nan 8.280 nan 0.000 0.545 179 E N 0.302 120.609 120.200 0.178 0.000 2.047 179 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 179 E C 2.109 178.752 176.600 0.071 0.000 0.987 179 E CA 1.178 57.677 56.400 0.164 0.000 0.799 179 E CB -0.051 29.719 29.700 0.116 0.000 0.752 179 E HN 0.281 nan 8.360 nan 0.000 0.449 180 K N 0.797 121.174 120.400 -0.038 0.000 2.025 180 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 180 K C 2.071 178.556 176.600 -0.193 0.000 1.049 180 K CA 0.992 57.212 56.287 -0.112 0.000 0.933 180 K CB 0.011 32.415 32.500 -0.160 0.000 0.714 180 K HN 0.070 nan 8.250 nan 0.000 0.438 181 L N -0.645 120.368 121.223 -0.350 0.000 2.131 181 L HA -0.026 4.313 4.340 -0.001 0.000 0.206 181 L C 1.491 177.991 176.870 -0.617 0.000 1.087 181 L CA 0.924 55.395 54.840 -0.616 0.000 0.767 181 L CB -0.045 41.366 42.059 -1.080 0.000 0.917 181 L HN 0.122 nan 8.230 nan 0.000 0.441 182 F N -2.113 117.870 119.950 0.055 0.000 2.767 182 F HA 0.244 4.770 4.527 -0.001 0.000 0.323 182 F C 0.702 176.646 175.800 0.241 0.000 1.091 182 F CA -0.464 57.665 58.000 0.216 0.000 1.192 182 F CB 0.054 39.333 39.000 0.464 0.000 1.056 182 F HN -0.038 nan 8.300 nan 0.000 0.571 183 N N 0.681 119.585 118.700 0.340 0.000 2.783 183 N HA -0.219 4.520 4.740 -0.001 0.000 0.247 183 N C -0.453 175.249 175.510 0.321 0.000 1.089 183 N CA 0.096 53.301 53.050 0.258 0.000 0.690 183 N CB -1.629 36.955 38.487 0.161 0.000 0.991 183 N HN 0.006 nan 8.380 nan 0.000 0.552 184 F N 0.787 120.816 119.950 0.131 0.000 2.480 184 F HA 0.351 4.877 4.527 -0.001 0.000 0.319 184 F C 1.707 177.511 175.800 0.006 0.000 1.230 184 F CA 0.183 58.213 58.000 0.049 0.000 1.285 184 F CB 0.461 39.521 39.000 0.100 0.000 1.208 184 F HN 0.247 nan 8.300 nan 0.000 0.579 185 R N -0.062 120.502 120.500 0.106 0.000 2.740 185 R HA 0.407 4.747 4.340 -0.001 0.000 0.273 185 R C -1.190 175.133 176.300 0.038 0.000 0.998 185 R CA -1.007 55.107 56.100 0.025 0.000 0.900 185 R CB 1.449 31.666 30.300 -0.139 0.000 1.223 185 R HN 0.610 nan 8.270 nan 0.000 0.466 186 E N 1.705 121.937 120.200 0.053 0.000 2.029 186 E HA 0.120 4.469 4.350 -0.001 0.000 0.276 186 E C 0.244 176.857 176.600 0.022 0.000 1.163 186 E CA 0.097 56.535 56.400 0.063 0.000 0.909 186 E CB 0.901 30.649 29.700 0.080 0.000 1.046 186 E HN 0.731 nan 8.360 nan 0.000 0.406 187 A N 5.176 128.006 122.820 0.017 0.000 2.123 187 A HA 0.026 4.345 4.320 -0.001 0.000 0.214 187 A C 1.004 178.598 177.584 0.016 0.000 1.152 187 A CA 0.601 52.640 52.037 0.003 0.000 0.728 187 A CB 0.207 19.211 19.000 0.007 0.000 0.814 187 A HN 0.636 nan 8.150 nan 0.000 0.464 188 R N -2.799 117.711 120.500 0.015 0.000 2.664 188 R HA 0.388 4.728 4.340 -0.001 0.000 0.260 188 R C -2.250 173.973 176.300 -0.128 0.000 1.062 188 R CA -0.652 55.391 56.100 -0.096 0.000 0.902 188 R CB 0.698 30.887 30.300 -0.184 0.000 1.258 188 R HN 0.217 nan 8.270 nan 0.000 0.465 189 Y N 3.385 123.478 120.300 -0.344 0.000 2.377 189 Y HA 0.640 5.189 4.550 -0.001 0.000 0.339 189 Y C -1.668 173.964 175.900 -0.446 0.000 1.011 189 Y CA -0.649 57.297 58.100 -0.256 0.000 1.093 189 Y CB 1.078 39.461 38.460 -0.128 0.000 1.201 189 Y HN 0.463 nan 8.280 nan 0.000 0.455 190 F N 3.913 123.378 119.950 -0.808 0.000 2.551 190 F HA 0.333 4.859 4.527 -0.001 0.000 0.316 190 F C -0.617 174.656 175.800 -0.878 0.000 1.089 190 F CA -1.021 56.594 58.000 -0.642 0.000 0.915 190 F CB 1.770 40.509 39.000 -0.435 0.000 1.186 190 F HN 0.405 nan 8.300 nan 0.000 0.456 191 D N 3.690 123.899 120.400 -0.320 0.000 2.375 191 D HA 0.278 4.917 4.640 -0.001 0.000 0.259 191 D C -1.184 174.950 176.300 -0.277 0.000 1.235 191 D CA -0.124 53.720 54.000 -0.261 0.000 0.924 191 D CB 0.680 41.454 40.800 -0.043 0.000 1.143 191 D HN 0.229 nan 8.370 nan 0.000 0.529 192 I N 2.667 122.966 120.570 -0.453 0.000 2.331 192 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 192 I C 0.349 176.076 176.117 -0.650 0.000 0.998 192 I CA -0.515 60.434 61.300 -0.586 0.000 1.267 192 I CB 1.289 38.752 38.000 -0.895 0.000 1.386 192 I HN 0.100 nan 8.210 nan 0.000 0.476 193 K N 4.242 124.346 120.400 -0.493 0.000 2.413 193 K HA 0.577 4.896 4.320 -0.001 0.000 0.257 193 K C 0.396 176.813 176.600 -0.304 0.000 0.946 193 K CA -0.422 55.632 56.287 -0.387 0.000 0.823 193 K CB 2.351 34.736 32.500 -0.191 0.000 1.109 193 K HN 0.782 nan 8.250 nan 0.000 0.427 194 G N 0.846 109.535 108.800 -0.184 0.000 2.531 194 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.253 194 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.253 194 G C 0.395 175.294 174.900 -0.002 0.000 1.439 194 G CA -0.179 45.005 45.100 0.140 0.000 1.056 194 G HN 0.753 nan 8.290 nan 0.000 0.555 195 E N -1.708 118.447 120.200 -0.074 0.000 2.076 195 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 195 E C 1.371 177.674 176.600 -0.494 0.000 0.979 195 E CA 0.943 57.120 56.400 -0.372 0.000 0.807 195 E CB 0.022 29.346 29.700 -0.627 0.000 0.761 195 E HN 0.544 nan 8.360 nan 0.000 0.454 196 Y N -0.578 119.770 120.300 0.081 0.000 2.423 196 Y HA 0.217 4.766 4.550 -0.001 0.000 0.257 196 Y C 0.634 176.586 175.900 0.087 0.000 1.087 196 Y CA 0.216 58.355 58.100 0.065 0.000 1.258 196 Y CB 0.953 39.442 38.460 0.049 0.000 1.237 196 Y HN -0.006 nan 8.280 nan 0.000 0.517 197 T N -2.325 112.391 114.554 0.270 0.000 2.742 197 T HA 0.907 5.256 4.350 -0.001 0.000 0.282 197 T C 0.061 174.910 174.700 0.249 0.000 1.025 197 T CA -0.497 61.764 62.100 0.269 0.000 1.020 197 T CB 2.029 71.083 68.868 0.310 0.000 1.317 197 T HN 0.187 nan 8.240 nan 0.000 0.538 198 G N -0.373 108.554 108.800 0.212 0.000 2.550 198 G HA2 0.620 4.579 3.960 -0.001 0.000 0.293 198 G HA3 0.620 4.579 3.960 -0.001 0.000 0.293 198 G C -1.867 172.986 174.900 -0.078 0.000 1.402 198 G CA -0.550 44.449 45.100 -0.167 0.000 0.784 198 G HN 1.351 nan 8.290 nan 0.000 0.482 199 L N -1.896 119.146 121.223 -0.302 0.000 2.502 199 L HA 0.980 5.319 4.340 -0.001 0.000 0.253 199 L C -1.469 175.271 176.870 -0.217 0.000 1.070 199 L CA -0.740 54.023 54.840 -0.128 0.000 0.871 199 L CB 1.823 43.897 42.059 0.025 0.000 1.487 199 L HN 0.635 nan 8.230 nan 0.000 0.408 200 T N 0.936 115.415 114.554 -0.126 0.000 2.893 200 T HA 0.631 4.980 4.350 -0.001 0.000 0.293 200 T C -1.155 173.475 174.700 -0.117 0.000 1.027 200 T CA -0.325 61.681 62.100 -0.156 0.000 0.988 200 T CB 1.616 70.490 68.868 0.011 0.000 1.043 200 T HN 0.756 nan 8.240 nan 0.000 0.461 201 S N 2.246 117.818 115.700 -0.215 0.000 2.537 201 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 201 S C -1.819 172.799 174.600 0.031 0.000 1.142 201 S CA -0.796 57.398 58.200 -0.009 0.000 0.870 201 S CB 1.091 64.381 63.200 0.150 0.000 1.112 201 S HN 0.574 nan 8.310 nan 0.000 0.466 202 K N 2.351 122.825 120.400 0.123 0.000 2.394 202 K HA 0.588 4.907 4.320 -0.001 0.000 0.260 202 K C -0.713 175.949 176.600 0.103 0.000 0.967 202 K CA -0.580 55.801 56.287 0.157 0.000 0.855 202 K CB 1.682 34.300 32.500 0.196 0.000 1.101 202 K HN 0.644 nan 8.250 nan 0.000 0.433 203 A N 5.399 128.286 122.820 0.111 0.000 2.376 203 A HA 0.297 4.616 4.320 -0.001 0.000 0.298 203 A C -0.044 177.594 177.584 0.090 0.000 1.271 203 A CA -0.409 51.662 52.037 0.057 0.000 0.926 203 A CB -0.040 19.043 19.000 0.137 0.000 1.141 203 A HN 0.567 nan 8.150 nan 0.000 0.539 204 M N 2.003 121.649 119.600 0.076 0.000 2.188 204 M HA 0.343 4.822 4.480 -0.001 0.000 0.357 204 M C -0.040 176.318 176.300 0.096 0.000 1.204 204 M CA 0.156 55.539 55.300 0.139 0.000 1.095 204 M CB 0.720 33.451 32.600 0.218 0.000 1.604 204 M HN 0.483 nan 8.290 nan 0.000 0.464 205 S N 1.826 117.513 115.700 -0.021 0.000 2.473 205 S HA 0.760 5.230 4.470 -0.001 0.000 0.307 205 S C -0.117 174.102 174.600 -0.636 0.000 1.094 205 S CA -0.838 57.197 58.200 -0.274 0.000 1.070 205 S CB 1.761 64.823 63.200 -0.230 0.000 1.019 205 S HN 0.768 nan 8.310 nan 0.000 0.480 206 A N 3.978 126.135 122.820 -1.105 0.000 2.351 206 A HA 0.560 4.879 4.320 -0.001 0.000 0.257 206 A C -1.556 175.682 177.584 -0.577 0.000 1.087 206 A CA -1.452 49.805 52.037 -1.300 0.000 0.798 206 A CB -0.119 17.986 19.000 -1.492 0.000 1.033 206 A HN 0.573 nan 8.150 nan 0.000 0.488 207 P HA -0.087 nan 4.420 nan 0.000 0.239 207 P C 0.001 177.237 177.300 -0.107 0.000 1.184 207 P CA 1.106 64.126 63.100 -0.133 0.000 0.760 207 P CB -0.035 31.660 31.700 -0.008 0.000 0.884 208 D N -1.361 118.916 120.400 -0.203 0.000 2.349 208 D HA 0.078 4.718 4.640 -0.001 0.000 0.215 208 D C 1.481 177.694 176.300 -0.146 0.000 1.016 208 D CA 0.537 54.441 54.000 -0.160 0.000 0.870 208 D CB -1.066 39.605 40.800 -0.215 0.000 0.917 208 D HN 0.160 nan 8.370 nan 0.000 0.524 209 G N 0.067 108.763 108.800 -0.173 0.000 2.160 209 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.251 209 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.251 209 G C 0.699 175.512 174.900 -0.145 0.000 1.008 209 G CA 0.908 45.929 45.100 -0.131 0.000 0.724 209 G HN 0.416 nan 8.290 nan 0.000 0.514 210 M N -1.311 118.157 119.600 -0.219 0.000 2.504 210 M HA 0.378 4.857 4.480 -0.001 0.000 0.222 210 M C 0.956 177.109 176.300 -0.245 0.000 1.566 210 M CA 0.288 55.476 55.300 -0.187 0.000 1.099 210 M CB 0.654 33.139 32.600 -0.193 0.000 1.428 210 M HN 0.097 nan 8.290 nan 0.000 0.556 211 I N 2.349 122.599 120.570 -0.532 0.000 2.396 211 I HA 0.151 4.321 4.170 -0.001 0.000 0.289 211 I C -0.419 175.451 176.117 -0.413 0.000 1.056 211 I CA 0.161 61.021 61.300 -0.734 0.000 1.365 211 I CB 0.455 37.713 38.000 -1.237 0.000 1.407 211 I HN 0.209 nan 8.210 nan 0.000 0.509 212 R N 7.254 127.730 120.500 -0.041 0.000 2.575 212 R HA 0.718 5.057 4.340 -0.001 0.000 0.293 212 R C -1.221 175.159 176.300 0.134 0.000 0.983 212 R CA -0.677 55.452 56.100 0.048 0.000 0.887 212 R CB 2.277 32.682 30.300 0.176 0.000 1.184 212 R HN 0.520 nan 8.270 nan 0.000 0.445 213 I N 3.273 123.856 120.570 0.020 0.000 2.517 213 I HA 0.295 4.465 4.170 -0.001 0.000 0.280 213 I C -2.465 173.519 176.117 -0.222 0.000 1.061 213 I CA -2.391 58.816 61.300 -0.155 0.000 1.091 213 I CB 2.119 39.877 38.000 -0.403 0.000 1.205 213 I HN 0.246 nan 8.210 nan 0.000 0.459 214 P HA 0.240 nan 4.420 nan 0.000 0.271 214 P C -0.896 176.264 177.300 -0.233 0.000 1.216 214 P CA 0.008 62.917 63.100 -0.317 0.000 0.776 214 P CB 0.666 32.034 31.700 -0.553 0.000 0.881 215 L N 3.762 124.927 121.223 -0.096 0.000 2.319 215 L HA 0.432 4.771 4.340 -0.001 0.000 0.281 215 L C 0.054 176.936 176.870 0.020 0.000 1.005 215 L CA -0.581 54.242 54.840 -0.029 0.000 0.828 215 L CB 1.200 43.312 42.059 0.088 0.000 1.227 215 L HN 0.254 nan 8.230 nan 0.000 0.415 216 N N 3.316 122.010 118.700 -0.010 0.000 2.362 216 N HA 0.430 5.169 4.740 -0.001 0.000 0.298 216 N C -0.935 174.594 175.510 0.032 0.000 1.048 216 N CA -0.564 52.498 53.050 0.021 0.000 0.858 216 N CB 2.380 40.868 38.487 0.001 0.000 1.218 216 N HN 0.641 nan 8.380 nan 0.000 0.488 217 E N -0.425 119.811 120.200 0.061 0.000 2.340 217 E HA 0.399 4.749 4.350 -0.001 0.000 0.273 217 E C -0.989 175.658 176.600 0.080 0.000 0.891 217 E CA -0.825 55.623 56.400 0.080 0.000 0.757 217 E CB 1.695 31.465 29.700 0.117 0.000 1.231 217 E HN 0.159 nan 8.360 nan 0.000 0.439 218 E N 1.286 121.543 120.200 0.096 0.000 2.418 218 E HA 0.078 4.427 4.350 -0.001 0.000 0.261 218 E C -0.430 176.222 176.600 0.088 0.000 1.070 218 E CA 0.185 56.648 56.400 0.105 0.000 0.931 218 E CB 0.812 30.583 29.700 0.117 0.000 0.954 218 E HN 0.581 nan 8.360 nan 0.000 0.439 219 S N 1.764 117.511 115.700 0.078 0.000 2.641 219 S HA 0.132 4.601 4.470 -0.001 0.000 0.261 219 S C 1.094 175.735 174.600 0.067 0.000 1.257 219 S CA 0.036 58.270 58.200 0.058 0.000 0.983 219 S CB 1.108 64.329 63.200 0.036 0.000 0.990 219 S HN 0.435 nan 8.310 nan 0.000 0.572 220 S N 1.139 116.873 115.700 0.057 0.000 2.400 220 S HA -0.124 4.346 4.470 -0.001 0.000 0.232 220 S C 1.696 176.329 174.600 0.055 0.000 1.025 220 S CA 1.631 59.863 58.200 0.054 0.000 0.993 220 S CB -0.492 62.734 63.200 0.044 0.000 0.808 220 S HN 0.763 nan 8.310 nan 0.000 0.478 221 K N 0.864 121.299 120.400 0.058 0.000 2.155 221 K HA 0.235 4.554 4.320 -0.001 0.000 0.203 221 K C 1.371 178.013 176.600 0.069 0.000 1.052 221 K CA 0.483 56.807 56.287 0.062 0.000 0.948 221 K CB -0.452 32.090 32.500 0.070 0.000 0.728 221 K HN 0.386 nan 8.250 nan 0.000 0.448 222 G N 0.323 109.171 108.800 0.080 0.000 2.750 222 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.228 222 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.228 222 G C 0.477 175.428 174.900 0.086 0.000 1.367 222 G CA 0.070 45.221 45.100 0.084 0.000 0.871 222 G HN 0.831 nan 8.290 nan 0.000 0.560 223 A N -2.739 120.127 122.820 0.077 0.000 3.172 223 A HA 0.220 4.539 4.320 -0.001 0.000 0.263 223 A C 2.357 179.981 177.584 0.068 0.000 1.215 223 A CA 2.509 54.584 52.037 0.063 0.000 1.065 223 A CB -1.662 17.368 19.000 0.050 0.000 1.148 223 A HN 2.775 nan 8.150 nan 0.000 0.904 224 G N -1.472 107.383 108.800 0.091 0.000 2.543 224 G HA2 0.447 4.406 3.960 -0.001 0.000 0.267 224 G HA3 0.447 4.406 3.960 -0.001 0.000 0.267 224 G C 0.776 175.696 174.900 0.034 0.000 1.406 224 G CA 0.420 45.567 45.100 0.079 0.000 1.048 224 G HN 1.011 nan 8.290 nan 0.000 0.548 225 Q N -1.151 118.627 119.800 -0.035 0.000 2.167 225 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 225 Q C 2.061 178.100 176.000 0.065 0.000 0.970 225 Q CA 0.962 56.739 55.803 -0.044 0.000 0.855 225 Q CB -0.171 28.437 28.738 -0.217 0.000 0.911 225 Q HN 0.349 nan 8.270 nan 0.000 0.438 226 I N 2.007 122.635 120.570 0.096 0.000 2.286 226 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 226 I C 2.496 178.697 176.117 0.140 0.000 1.104 226 I CA 1.533 62.896 61.300 0.105 0.000 1.397 226 I CB -1.309 36.740 38.000 0.083 0.000 1.072 226 I HN 0.439 nan 8.210 nan 0.000 0.417 227 E N 1.223 121.498 120.200 0.125 0.000 2.110 227 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 227 E C 2.112 178.788 176.600 0.127 0.000 0.988 227 E CA 1.364 57.843 56.400 0.131 0.000 0.804 227 E CB -0.034 29.737 29.700 0.118 0.000 0.745 227 E HN 0.512 nan 8.360 nan 0.000 0.458 228 E N -0.454 119.812 120.200 0.109 0.000 2.072 228 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 228 E C 1.889 178.560 176.600 0.118 0.000 0.985 228 E CA 0.955 57.408 56.400 0.088 0.000 0.801 228 E CB -0.232 29.500 29.700 0.053 0.000 0.750 228 E HN 0.343 nan 8.360 nan 0.000 0.452 229 F N 1.271 121.235 119.950 0.022 0.000 2.095 229 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 229 F C 1.883 177.711 175.800 0.047 0.000 1.104 229 F CA 1.368 59.385 58.000 0.027 0.000 1.232 229 F CB -0.188 38.801 39.000 -0.018 0.000 0.987 229 F HN -0.015 nan 8.300 nan 0.000 0.475 230 L N -0.411 120.956 121.223 0.239 0.000 2.083 230 L HA -0.265 4.074 4.340 -0.001 0.000 0.209 230 L C 2.493 179.413 176.870 0.083 0.000 1.083 230 L CA 1.630 56.543 54.840 0.123 0.000 0.752 230 L CB -0.628 41.439 42.059 0.014 0.000 0.899 230 L HN 0.243 nan 8.230 nan 0.000 0.433 231 M N -1.463 118.185 119.600 0.079 0.000 2.123 231 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 231 M C 2.344 178.642 176.300 -0.002 0.000 1.069 231 M CA 1.404 56.740 55.300 0.060 0.000 1.133 231 M CB -0.352 32.282 32.600 0.056 0.000 1.356 231 M HN 0.163 nan 8.290 nan 0.000 0.415 232 Q N -0.516 119.257 119.800 -0.046 0.000 2.224 232 Q HA -0.107 4.232 4.340 -0.001 0.000 0.203 232 Q C 1.821 177.748 176.000 -0.122 0.000 0.970 232 Q CA 1.452 57.205 55.803 -0.083 0.000 0.865 232 Q CB -0.227 28.464 28.738 -0.077 0.000 0.922 232 Q HN 0.472 nan 8.270 nan 0.000 0.445 233 F N 0.900 120.600 119.950 -0.417 0.000 2.569 233 F HA 0.048 4.574 4.527 -0.002 0.000 0.295 233 F C 0.541 176.288 175.800 -0.088 0.000 1.115 233 F CA 0.515 58.267 58.000 -0.413 0.000 1.450 233 F CB 0.320 38.804 39.000 -0.861 0.000 1.107 233 F HN 0.079 nan 8.300 nan 0.000 0.563 234 N N 0.567 119.266 118.700 -0.003 0.000 2.815 234 N HA -0.094 4.645 4.740 -0.001 0.000 0.248 234 N C -0.291 175.333 175.510 0.190 0.000 1.110 234 N CA 1.056 54.124 53.050 0.030 0.000 0.699 234 N CB -1.203 37.211 38.487 -0.122 0.000 1.040 234 N HN 0.836 nan 8.380 nan 0.000 0.555 235 G N -1.246 107.717 108.800 0.272 0.000 2.369 235 G HA2 0.131 4.090 3.960 -0.001 0.000 0.295 235 G HA3 0.131 4.090 3.960 -0.001 0.000 0.295 235 G C -1.465 173.582 174.900 0.245 0.000 1.298 235 G CA -0.471 44.824 45.100 0.324 0.000 0.940 235 G HN 0.244 nan 8.290 nan 0.000 0.536 236 E N -0.543 119.731 120.200 0.124 0.000 2.390 236 E HA 0.518 4.867 4.350 -0.001 0.000 0.261 236 E C 0.574 177.170 176.600 -0.006 0.000 1.076 236 E CA 0.377 56.765 56.400 -0.020 0.000 0.905 236 E CB 1.369 31.046 29.700 -0.037 0.000 0.984 236 E HN 1.262 nan 8.360 nan 0.000 0.427 237 G N 0.865 109.530 108.800 -0.224 0.000 2.441 237 G HA2 0.327 4.287 3.960 -0.001 0.000 0.294 237 G HA3 0.327 4.287 3.960 -0.001 0.000 0.294 237 G C -1.325 173.265 174.900 -0.517 0.000 1.393 237 G CA -1.070 43.783 45.100 -0.411 0.000 0.796 237 G HN 0.392 nan 8.290 nan 0.000 0.494 238 I N 1.656 121.958 120.570 -0.446 0.000 2.379 238 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 238 I C 1.677 177.496 176.117 -0.496 0.000 1.063 238 I CA -0.109 60.963 61.300 -0.380 0.000 1.351 238 I CB 1.798 39.650 38.000 -0.247 0.000 1.410 238 I HN 0.661 nan 8.210 nan 0.000 0.505 239 Q N 7.439 126.824 119.800 -0.691 0.000 2.204 239 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 239 Q C -0.085 175.486 176.000 -0.715 0.000 0.946 239 Q CA 1.034 56.333 55.803 -0.840 0.000 0.859 239 Q CB 0.495 28.585 28.738 -1.079 0.000 0.946 239 Q HN 0.775 nan 8.270 nan 0.000 0.474 240 H N -2.712 115.886 119.070 -0.788 0.000 3.046 240 H HA 0.486 5.042 4.556 -0.001 0.000 0.363 240 H C -1.829 173.125 175.328 -0.623 0.000 1.203 240 H CA -0.840 54.646 56.048 -0.936 0.000 1.169 240 H CB 1.137 30.020 29.762 -1.466 0.000 1.851 240 H HN -0.090 nan 8.280 nan 0.000 0.546 241 V N 1.966 121.599 119.914 -0.467 0.000 2.495 241 V HA 0.650 4.769 4.120 -0.001 0.000 0.298 241 V C 0.230 175.953 176.094 -0.618 0.000 1.031 241 V CA -0.421 61.594 62.300 -0.475 0.000 0.871 241 V CB 1.075 32.739 31.823 -0.264 0.000 0.988 241 V HN 0.973 nan 8.190 nan 0.000 0.432 242 A N 4.662 126.995 122.820 -0.812 0.000 2.330 242 A HA 0.918 5.237 4.320 -0.001 0.000 0.327 242 A C -1.132 176.008 177.584 -0.739 0.000 1.155 242 A CA -0.329 51.248 52.037 -0.766 0.000 0.803 242 A CB 0.607 19.079 19.000 -0.881 0.000 1.208 242 A HN 0.604 nan 8.150 nan 0.000 0.477 243 F N 1.530 121.430 119.950 -0.083 0.000 2.458 243 F HA 0.509 5.035 4.527 -0.001 0.000 0.336 243 F C 0.032 175.874 175.800 0.069 0.000 1.114 243 F CA -0.838 57.187 58.000 0.041 0.000 0.987 243 F CB 1.684 40.786 39.000 0.170 0.000 1.130 243 F HN 0.487 nan 8.300 nan 0.000 0.458 244 L N 2.583 123.945 121.223 0.231 0.000 2.397 244 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 244 L C 0.147 177.112 176.870 0.157 0.000 1.148 244 L CA 0.586 55.520 54.840 0.157 0.000 0.825 244 L CB 1.078 43.205 42.059 0.113 0.000 1.117 244 L HN 0.748 nan 8.230 nan 0.000 0.456 245 T N 1.631 116.262 114.554 0.129 0.000 2.909 245 T HA 0.322 4.671 4.350 -0.001 0.000 0.299 245 T C 0.146 174.887 174.700 0.068 0.000 1.073 245 T CA -0.625 61.533 62.100 0.097 0.000 0.999 245 T CB 1.131 70.065 68.868 0.110 0.000 1.098 245 T HN 0.698 nan 8.240 nan 0.000 0.477 246 D N 1.727 122.154 120.400 0.046 0.000 2.355 246 D HA 0.140 4.779 4.640 -0.001 0.000 0.218 246 D C -0.163 176.156 176.300 0.032 0.000 1.004 246 D CA 0.654 54.675 54.000 0.035 0.000 0.880 246 D CB 0.409 41.223 40.800 0.024 0.000 0.911 246 D HN 0.543 nan 8.370 nan 0.000 0.528 247 D N 0.398 120.821 120.400 0.038 0.000 2.319 247 D HA -0.002 4.637 4.640 -0.001 0.000 0.237 247 D C 0.616 176.946 176.300 0.050 0.000 1.353 247 D CA -0.464 53.557 54.000 0.035 0.000 0.992 247 D CB 0.862 41.676 40.800 0.023 0.000 1.368 247 D HN -0.199 nan 8.370 nan 0.000 0.564 248 L N 4.429 125.686 121.223 0.057 0.000 2.093 248 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 248 L C 2.283 179.201 176.870 0.080 0.000 1.085 248 L CA 1.886 56.775 54.840 0.083 0.000 0.755 248 L CB -0.449 41.658 42.059 0.081 0.000 0.904 248 L HN 0.452 nan 8.230 nan 0.000 0.435 249 V N -1.054 118.876 119.914 0.027 0.000 2.427 249 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 249 V C 2.538 178.681 176.094 0.083 0.000 1.051 249 V CA 2.206 64.510 62.300 0.006 0.000 1.048 249 V CB -0.673 31.104 31.823 -0.076 0.000 0.666 249 V HN 0.639 nan 8.190 nan 0.000 0.456 250 K N -0.436 120.000 120.400 0.061 0.000 2.057 250 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 250 K C 2.202 178.845 176.600 0.072 0.000 1.050 250 K CA 1.934 58.257 56.287 0.060 0.000 0.935 250 K CB -0.383 32.135 32.500 0.029 0.000 0.715 250 K HN 0.560 nan 8.250 nan 0.000 0.439 251 T N 0.165 114.760 114.554 0.069 0.000 2.821 251 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 251 T C 1.078 175.813 174.700 0.059 0.000 1.046 251 T CA 1.364 63.483 62.100 0.032 0.000 1.139 251 T CB -0.279 68.606 68.868 0.028 0.000 0.871 251 T HN 0.497 nan 8.240 nan 0.000 0.454 252 W N 2.216 123.474 121.300 -0.070 0.000 2.335 252 W HA -0.164 4.496 4.660 -0.001 0.000 0.311 252 W C 1.797 178.309 176.519 -0.011 0.000 1.213 252 W CA 1.294 58.593 57.345 -0.077 0.000 1.274 252 W CB -0.135 29.197 29.460 -0.213 0.000 1.148 252 W HN 0.194 nan 8.180 nan 0.000 0.498 253 D N 0.128 120.779 120.400 0.419 0.000 2.123 253 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 253 D C 2.227 178.553 176.300 0.045 0.000 0.992 253 D CA 1.940 56.096 54.000 0.261 0.000 0.833 253 D CB -1.041 39.883 40.800 0.206 0.000 0.954 253 D HN 0.288 nan 8.370 nan 0.000 0.455 254 A N 0.989 123.814 122.820 0.009 0.000 1.877 254 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 254 A C 2.450 179.965 177.584 -0.114 0.000 1.186 254 A CA 0.868 52.873 52.037 -0.053 0.000 0.620 254 A CB -0.831 18.132 19.000 -0.063 0.000 0.822 254 A HN 0.173 nan 8.150 nan 0.000 0.443 255 L N -0.731 120.395 121.223 -0.161 0.000 2.012 255 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 255 L C 2.699 179.406 176.870 -0.272 0.000 1.073 255 L CA 1.553 56.240 54.840 -0.254 0.000 0.748 255 L CB -0.480 41.380 42.059 -0.331 0.000 0.891 255 L HN 0.309 nan 8.230 nan 0.000 0.431 256 K N 0.387 120.613 120.400 -0.291 0.000 2.044 256 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 256 K C 2.102 178.598 176.600 -0.173 0.000 1.049 256 K CA 1.536 57.644 56.287 -0.299 0.000 0.927 256 K CB -0.257 32.002 32.500 -0.402 0.000 0.713 256 K HN 0.239 nan 8.250 nan 0.000 0.443 257 K N 0.870 121.200 120.400 -0.117 0.000 2.020 257 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 257 K C 1.896 178.443 176.600 -0.089 0.000 1.050 257 K CA 1.836 58.077 56.287 -0.076 0.000 0.929 257 K CB -0.217 32.251 32.500 -0.053 0.000 0.714 257 K HN 0.305 nan 8.250 nan 0.000 0.443 258 I N -3.103 117.401 120.570 -0.110 0.000 3.749 258 I HA 0.247 4.416 4.170 -0.001 0.000 0.314 258 I C 0.577 176.625 176.117 -0.115 0.000 1.278 258 I CA 0.483 61.722 61.300 -0.102 0.000 1.158 258 I CB 0.073 38.014 38.000 -0.099 0.000 1.018 258 I HN 0.310 nan 8.210 nan 0.000 0.435 259 G N 1.573 110.292 108.800 -0.134 0.000 2.144 259 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 259 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 259 G C 0.090 174.869 174.900 -0.201 0.000 0.988 259 G CA 0.129 45.145 45.100 -0.140 0.000 0.659 259 G HN 0.455 nan 8.290 nan 0.000 0.522 260 M N 1.614 121.027 119.600 -0.311 0.000 2.248 260 M HA 0.502 4.981 4.480 -0.001 0.000 0.345 260 M C 0.720 176.705 176.300 -0.524 0.000 1.243 260 M CA 0.007 55.014 55.300 -0.488 0.000 1.090 260 M CB 0.045 32.161 32.600 -0.806 0.000 1.683 260 M HN 0.258 nan 8.290 nan 0.000 0.450 261 R N 5.030 125.284 120.500 -0.410 0.000 2.239 261 R HA 0.445 4.784 4.340 -0.001 0.000 0.332 261 R C -1.319 174.858 176.300 -0.206 0.000 0.988 261 R CA -0.395 55.568 56.100 -0.228 0.000 0.859 261 R CB 0.409 30.658 30.300 -0.084 0.000 1.148 261 R HN 0.524 nan 8.270 nan 0.000 0.482 262 F N 1.921 121.905 119.950 0.057 0.000 2.378 262 F HA 0.380 4.906 4.527 -0.001 0.000 0.325 262 F C 1.330 177.212 175.800 0.137 0.000 1.097 262 F CA -0.872 57.214 58.000 0.144 0.000 1.079 262 F CB 0.795 39.911 39.000 0.193 0.000 1.240 262 F HN 0.183 nan 8.300 nan 0.000 0.519 263 M N 0.605 120.417 119.600 0.354 0.000 2.219 263 M HA 0.054 4.533 4.480 -0.001 0.000 0.307 263 M C 0.348 176.760 176.300 0.185 0.000 1.116 263 M CA 0.278 55.692 55.300 0.190 0.000 1.181 263 M CB 0.130 32.798 32.600 0.113 0.000 1.410 263 M HN 0.546 nan 8.290 nan 0.000 0.454 264 T N 2.121 116.737 114.554 0.103 0.000 2.902 264 T HA 0.263 4.612 4.350 -0.001 0.000 0.301 264 T C 0.206 174.953 174.700 0.078 0.000 1.012 264 T CA -0.435 61.717 62.100 0.087 0.000 1.151 264 T CB 0.308 69.203 68.868 0.045 0.000 0.946 264 T HN 0.668 nan 8.240 nan 0.000 0.542 265 A N 5.953 128.829 122.820 0.094 0.000 2.406 265 A HA 0.498 4.818 4.320 -0.001 0.000 0.243 265 A C -1.840 175.768 177.584 0.040 0.000 1.082 265 A CA -1.273 50.815 52.037 0.085 0.000 0.786 265 A CB -0.443 18.626 19.000 0.114 0.000 1.029 265 A HN 0.567 nan 8.150 nan 0.000 0.495 266 P HA 0.256 nan 4.420 nan 0.000 0.270 266 P C -2.404 174.941 177.300 0.074 0.000 1.223 266 P CA -0.880 62.159 63.100 -0.102 0.000 0.785 266 P CB -0.377 31.009 31.700 -0.522 0.000 0.923 267 P HA 0.055 nan 4.420 nan 0.000 0.272 267 P C 0.144 177.567 177.300 0.205 0.000 1.240 267 P CA -0.019 63.152 63.100 0.118 0.000 0.791 267 P CB 0.684 32.432 31.700 0.079 0.000 0.978 268 D N -0.005 120.508 120.400 0.188 0.000 2.182 268 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 268 D C 1.795 178.220 176.300 0.209 0.000 0.986 268 D CA 1.460 55.595 54.000 0.224 0.000 0.847 268 D CB -0.736 40.142 40.800 0.129 0.000 0.942 268 D HN 0.376 nan 8.370 nan 0.000 0.467 269 T N 0.116 114.755 114.554 0.142 0.000 2.685 269 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 269 T C 1.725 176.478 174.700 0.088 0.000 1.034 269 T CA 1.261 63.421 62.100 0.099 0.000 1.149 269 T CB -0.513 68.401 68.868 0.077 0.000 0.860 269 T HN 0.274 nan 8.240 nan 0.000 0.449 270 Y N 0.447 120.717 120.300 -0.051 0.000 2.151 270 Y HA -0.255 4.295 4.550 -0.001 0.000 0.284 270 Y C 1.922 177.675 175.900 -0.246 0.000 1.166 270 Y CA 1.414 59.400 58.100 -0.190 0.000 1.163 270 Y CB -0.450 37.803 38.460 -0.344 0.000 0.974 270 Y HN 0.315 nan 8.280 nan 0.000 0.511 271 Y N 0.326 120.672 120.300 0.075 0.000 2.395 271 Y HA -0.067 4.482 4.550 -0.001 0.000 0.293 271 Y C 2.250 178.123 175.900 -0.046 0.000 1.123 271 Y CA 1.357 59.450 58.100 -0.012 0.000 1.227 271 Y CB -0.326 38.184 38.460 0.085 0.000 1.012 271 Y HN 0.231 nan 8.280 nan 0.000 0.552 272 E N -0.377 119.882 120.200 0.098 0.000 2.152 272 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 272 E C 1.599 178.197 176.600 -0.002 0.000 0.983 272 E CA 1.055 57.486 56.400 0.052 0.000 0.818 272 E CB -0.161 29.571 29.700 0.053 0.000 0.758 272 E HN 0.489 nan 8.360 nan 0.000 0.467 273 M N 0.269 119.830 119.600 -0.064 0.000 2.495 273 M HA 0.010 4.490 4.480 -0.001 0.000 0.237 273 M C 1.264 177.492 176.300 -0.120 0.000 1.131 273 M CA -0.101 55.147 55.300 -0.086 0.000 1.032 273 M CB 0.389 32.929 32.600 -0.099 0.000 1.513 273 M HN 0.082 nan 8.290 nan 0.000 0.488 274 L N 0.650 121.788 121.223 -0.141 0.000 2.017 274 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 274 L C 2.416 179.314 176.870 0.047 0.000 1.073 274 L CA 1.953 56.717 54.840 -0.126 0.000 0.745 274 L CB -0.711 41.259 42.059 -0.148 0.000 0.894 274 L HN 0.243 nan 8.230 nan 0.000 0.432 275 E N -0.727 119.531 120.200 0.096 0.000 2.106 275 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 275 E C 2.163 178.782 176.600 0.031 0.000 0.984 275 E CA 1.203 57.652 56.400 0.081 0.000 0.806 275 E CB -0.565 29.151 29.700 0.027 0.000 0.750 275 E HN 0.384 nan 8.360 nan 0.000 0.458 276 G N 0.684 109.489 108.800 0.009 0.000 2.545 276 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 276 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 276 G C 1.624 176.526 174.900 0.002 0.000 1.218 276 G CA 1.083 46.182 45.100 -0.001 0.000 0.787 276 G HN 0.261 nan 8.290 nan 0.000 0.571 277 R N -0.485 120.010 120.500 -0.008 0.000 2.120 277 R HA 0.126 4.465 4.340 -0.001 0.000 0.234 277 R C 0.462 176.773 176.300 0.018 0.000 1.123 277 R CA 0.570 56.666 56.100 -0.007 0.000 0.975 277 R CB -0.178 30.099 30.300 -0.039 0.000 0.866 277 R HN 0.283 nan 8.270 nan 0.000 0.446 278 L N 1.851 123.105 121.223 0.052 0.000 2.488 278 L HA 0.335 4.674 4.340 -0.001 0.000 0.250 278 L C -2.417 174.515 176.870 0.103 0.000 1.280 278 L CA -2.183 52.709 54.840 0.087 0.000 0.929 278 L CB 1.658 43.783 42.059 0.110 0.000 1.200 278 L HN -0.188 nan 8.230 nan 0.000 0.495 279 P HA -0.011 nan 4.420 nan 0.000 0.262 279 P C -0.392 176.894 177.300 -0.023 0.000 1.182 279 P CA 0.505 63.605 63.100 -0.000 0.000 0.761 279 P CB 0.477 32.176 31.700 -0.003 0.000 0.795 280 D N 0.493 120.833 120.400 -0.100 0.000 2.835 280 D HA -0.188 4.451 4.640 -0.001 0.000 0.230 280 D C 0.963 177.204 176.300 -0.099 0.000 1.130 280 D CA 1.321 55.250 54.000 -0.120 0.000 0.738 280 D CB -2.112 38.656 40.800 -0.053 0.000 1.090 280 D HN 0.718 nan 8.370 nan 0.000 0.433 281 H N -1.278 117.791 119.070 -0.002 0.000 2.421 281 H HA 0.178 4.733 4.556 -0.001 0.000 0.298 281 H C 1.998 177.327 175.328 0.003 0.000 1.087 281 H CA 2.037 58.086 56.048 0.001 0.000 1.330 281 H CB -0.286 29.477 29.762 0.002 0.000 1.388 281 H HN 0.379 nan 8.280 nan 0.000 0.526 282 G N -0.386 108.351 108.800 -0.104 0.000 2.179 282 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 282 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 282 G C -0.085 174.898 174.900 0.138 0.000 0.977 282 G CA 0.285 45.387 45.100 0.003 0.000 0.641 282 G HN 0.539 nan 8.290 nan 0.000 0.533 283 E N 1.086 121.537 120.200 0.418 0.000 2.277 283 E HA 0.377 4.726 4.350 -0.001 0.000 0.274 283 E C -2.257 174.463 176.600 0.200 0.000 1.022 283 E CA -1.830 54.715 56.400 0.241 0.000 0.853 283 E CB 1.280 31.055 29.700 0.125 0.000 1.086 283 E HN 0.194 nan 8.360 nan 0.000 0.397 284 P HA 0.039 nan 4.420 nan 0.000 0.268 284 P C 0.946 178.264 177.300 0.029 0.000 1.485 284 P CA 0.058 63.184 63.100 0.044 0.000 1.102 284 P CB 0.257 31.957 31.700 0.000 0.000 1.501 285 V N 3.540 123.498 119.914 0.074 0.000 2.380 285 V HA -0.281 3.839 4.120 -0.001 0.000 0.251 285 V C 2.473 178.526 176.094 -0.067 0.000 1.063 285 V CA 2.464 64.792 62.300 0.047 0.000 1.055 285 V CB -0.990 30.901 31.823 0.112 0.000 0.657 285 V HN 0.513 nan 8.190 nan 0.000 0.455 286 D N -0.217 120.143 120.400 -0.066 0.000 2.123 286 D HA -0.307 4.332 4.640 -0.001 0.000 0.196 286 D C 1.931 178.132 176.300 -0.165 0.000 0.992 286 D CA 1.745 55.677 54.000 -0.112 0.000 0.833 286 D CB -0.306 40.451 40.800 -0.071 0.000 0.954 286 D HN 0.550 nan 8.370 nan 0.000 0.455 287 Q N 0.225 119.939 119.800 -0.143 0.000 2.079 287 Q HA -0.022 4.317 4.340 -0.001 0.000 0.200 287 Q C 2.798 178.636 176.000 -0.270 0.000 0.974 287 Q CA 0.783 56.473 55.803 -0.189 0.000 0.840 287 Q CB 0.020 28.678 28.738 -0.133 0.000 0.898 287 Q HN 0.400 nan 8.270 nan 0.000 0.430 288 L N 0.371 121.466 121.223 -0.213 0.000 1.994 288 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 288 L C 2.682 179.327 176.870 -0.374 0.000 1.071 288 L CA 1.568 56.289 54.840 -0.197 0.000 0.745 288 L CB -0.703 41.358 42.059 0.003 0.000 0.892 288 L HN 0.339 nan 8.230 nan 0.000 0.431 289 Q N 0.329 119.736 119.800 -0.655 0.000 2.124 289 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 289 Q C 2.181 177.832 176.000 -0.581 0.000 0.977 289 Q CA 1.840 56.944 55.803 -1.165 0.000 0.850 289 Q CB -0.063 28.020 28.738 -1.092 0.000 0.901 289 Q HN 0.500 nan 8.270 nan 0.000 0.429 290 A N 0.263 122.837 122.820 -0.410 0.000 2.066 290 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 290 A C 1.821 179.172 177.584 -0.389 0.000 1.157 290 A CA 0.988 52.838 52.037 -0.310 0.000 0.670 290 A CB -0.124 18.729 19.000 -0.244 0.000 0.804 290 A HN 0.330 nan 8.150 nan 0.000 0.453 291 R N -1.985 118.165 120.500 -0.583 0.000 2.282 291 R HA 0.251 4.590 4.340 -0.001 0.000 0.195 291 R C 1.110 177.154 176.300 -0.428 0.000 0.909 291 R CA 0.569 56.095 56.100 -0.957 0.000 1.039 291 R CB 0.216 29.442 30.300 -1.791 0.000 1.015 291 R HN 0.616 nan 8.270 nan 0.000 0.513 292 G N 1.670 110.335 108.800 -0.226 0.000 2.149 292 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.235 292 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.235 292 G C 0.077 175.011 174.900 0.057 0.000 1.018 292 G CA -0.260 44.854 45.100 0.024 0.000 0.728 292 G HN 0.176 nan 8.290 nan 0.000 0.508 293 I N 0.336 120.902 120.570 -0.007 0.000 2.638 293 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 293 I C 1.055 177.273 176.117 0.169 0.000 1.088 293 I CA -0.437 60.882 61.300 0.032 0.000 1.397 293 I CB 0.806 38.768 38.000 -0.065 0.000 1.414 293 I HN 0.023 nan 8.210 nan 0.000 0.566 294 L N 6.274 127.573 121.223 0.127 0.000 2.309 294 L HA 0.483 4.822 4.340 -0.001 0.000 0.282 294 L C -0.661 176.306 176.870 0.162 0.000 1.036 294 L CA -0.687 54.254 54.840 0.169 0.000 0.806 294 L CB 1.391 43.530 42.059 0.134 0.000 1.220 294 L HN 0.365 nan 8.230 nan 0.000 0.429 295 L N 2.919 124.248 121.223 0.177 0.000 2.341 295 L HA 0.705 5.044 4.340 -0.001 0.000 0.278 295 L C -0.922 175.972 176.870 0.040 0.000 1.005 295 L CA 0.342 55.212 54.840 0.049 0.000 0.818 295 L CB 1.487 43.504 42.059 -0.070 0.000 1.259 295 L HN 0.575 nan 8.230 nan 0.000 0.418 296 D N 1.955 122.379 120.400 0.040 0.000 2.692 296 D HA 0.811 5.450 4.640 -0.001 0.000 0.303 296 D C -0.274 176.055 176.300 0.049 0.000 1.278 296 D CA 0.740 54.772 54.000 0.053 0.000 0.852 296 D CB 2.181 43.042 40.800 0.100 0.000 1.375 296 D HN 0.822 nan 8.370 nan 0.000 0.453 297 G N -0.087 108.750 108.800 0.062 0.000 2.240 297 G HA2 0.425 4.384 3.960 -0.001 0.000 0.199 297 G HA3 0.425 4.384 3.960 -0.001 0.000 0.199 297 G C -1.442 173.491 174.900 0.056 0.000 1.342 297 G CA 0.267 45.402 45.100 0.058 0.000 1.145 297 G HN 1.281 nan 8.290 nan 0.000 0.477 298 S N -1.584 114.144 115.700 0.047 0.000 2.556 298 S HA 0.794 5.263 4.470 -0.001 0.000 0.271 298 S C -0.941 173.683 174.600 0.040 0.000 1.135 298 S CA 0.058 58.284 58.200 0.043 0.000 0.858 298 S CB 2.024 65.248 63.200 0.040 0.000 1.114 298 S HN 1.405 nan 8.310 nan 0.000 0.468 299 S N 1.220 116.942 115.700 0.036 0.000 2.539 299 S HA 0.550 5.019 4.470 -0.001 0.000 0.235 299 S C -1.129 173.485 174.600 0.023 0.000 1.326 299 S CA -0.465 57.754 58.200 0.031 0.000 1.183 299 S CB 0.491 63.712 63.200 0.035 0.000 1.073 299 S HN 0.651 nan 8.310 nan 0.000 0.480 300 V N 4.047 123.973 119.914 0.020 0.000 2.378 300 V HA 0.381 4.500 4.120 -0.001 0.000 0.288 300 V C 0.139 176.240 176.094 0.012 0.000 1.016 300 V CA -0.975 61.334 62.300 0.015 0.000 0.840 300 V CB 1.164 32.996 31.823 0.016 0.000 0.994 300 V HN 0.971 nan 8.190 nan 0.000 0.431 301 E N 3.745 123.950 120.200 0.009 0.000 2.238 301 E HA -0.320 4.029 4.350 -0.001 0.000 0.219 301 E C 1.226 177.829 176.600 0.005 0.000 1.275 301 E CA 0.589 56.993 56.400 0.006 0.000 0.714 301 E CB -1.612 28.091 29.700 0.005 0.000 1.154 301 E HN 1.511 nan 8.360 nan 0.000 0.363 302 G N 0.376 109.180 108.800 0.005 0.000 2.268 302 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.240 302 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.240 302 G C 0.040 174.945 174.900 0.008 0.000 1.010 302 G CA 0.167 45.270 45.100 0.004 0.000 0.618 302 G HN 0.505 nan 8.290 nan 0.000 0.516 303 D N 1.824 122.230 120.400 0.010 0.000 2.352 303 D HA 0.451 5.091 4.640 -0.001 0.000 0.245 303 D C 0.635 176.946 176.300 0.018 0.000 1.224 303 D CA -0.122 53.886 54.000 0.013 0.000 0.879 303 D CB 0.101 40.908 40.800 0.012 0.000 1.057 303 D HN 0.657 nan 8.370 nan 0.000 0.491 304 K N 2.667 123.080 120.400 0.021 0.000 2.240 304 K HA 0.524 4.843 4.320 -0.001 0.000 0.271 304 K C -0.497 176.119 176.600 0.028 0.000 1.018 304 K CA -0.842 55.463 56.287 0.030 0.000 0.874 304 K CB 1.508 34.031 32.500 0.038 0.000 1.098 304 K HN 0.145 nan 8.250 nan 0.000 0.458 305 R N 4.250 124.767 120.500 0.029 0.000 2.358 305 R HA 0.368 4.707 4.340 -0.001 0.000 0.309 305 R C -0.791 175.525 176.300 0.027 0.000 1.026 305 R CA -0.494 55.620 56.100 0.023 0.000 0.909 305 R CB 0.990 31.301 30.300 0.018 0.000 1.153 305 R HN 0.552 nan 8.270 nan 0.000 0.515 306 L N 2.830 124.069 121.223 0.025 0.000 2.332 306 L HA 0.670 5.009 4.340 -0.001 0.000 0.269 306 L C -0.813 176.068 176.870 0.018 0.000 1.016 306 L CA -1.297 53.559 54.840 0.026 0.000 0.809 306 L CB 1.389 43.467 42.059 0.031 0.000 1.280 306 L HN 0.327 nan 8.230 nan 0.000 0.447 307 L N 1.961 123.198 121.223 0.023 0.000 2.476 307 L HA 0.544 4.883 4.340 -0.001 0.000 0.269 307 L C -1.516 175.375 176.870 0.035 0.000 0.965 307 L CA -0.076 54.778 54.840 0.024 0.000 0.845 307 L CB 1.731 43.809 42.059 0.031 0.000 1.259 307 L HN 0.312 nan 8.230 nan 0.000 0.403 308 L N 4.696 125.938 121.223 0.033 0.000 2.313 308 L HA 0.684 5.023 4.340 -0.001 0.000 0.283 308 L C -0.381 176.508 176.870 0.032 0.000 1.013 308 L CA -0.074 54.788 54.840 0.037 0.000 0.816 308 L CB 1.813 43.889 42.059 0.029 0.000 1.236 308 L HN 0.576 nan 8.230 nan 0.000 0.419 309 Q N 3.074 122.889 119.800 0.025 0.000 2.389 309 Q HA 0.776 5.115 4.340 -0.001 0.000 0.277 309 Q C -1.493 174.450 176.000 -0.094 0.000 1.082 309 Q CA -0.669 55.093 55.803 -0.070 0.000 0.810 309 Q CB 3.568 32.258 28.738 -0.080 0.000 1.374 309 Q HN 0.559 nan 8.270 nan 0.000 0.422 310 I N 1.142 121.579 120.570 -0.221 0.000 2.752 310 I HA 0.505 4.674 4.170 -0.001 0.000 0.295 310 I C -1.854 174.160 176.117 -0.171 0.000 1.219 310 I CA -0.655 60.621 61.300 -0.041 0.000 1.030 310 I CB 1.604 39.707 38.000 0.171 0.000 1.259 310 I HN 0.530 nan 8.210 nan 0.000 0.423 311 F N 4.736 124.892 119.950 0.344 0.000 2.520 311 F HA 0.495 5.021 4.527 -0.001 0.000 0.322 311 F C 0.571 176.636 175.800 0.441 0.000 1.103 311 F CA -0.564 57.624 58.000 0.312 0.000 0.926 311 F CB 2.113 41.191 39.000 0.130 0.000 1.154 311 F HN 0.424 nan 8.300 nan 0.000 0.453 312 S N 1.330 117.396 115.700 0.610 0.000 2.608 312 S HA 0.324 4.793 4.470 -0.001 0.000 0.261 312 S C 0.014 174.786 174.600 0.286 0.000 1.314 312 S CA -0.902 57.555 58.200 0.429 0.000 0.992 312 S CB 0.696 64.147 63.200 0.418 0.000 0.935 312 S HN 0.672 nan 8.310 nan 0.000 0.564 313 E N 0.637 120.939 120.200 0.169 0.000 2.435 313 E HA 0.187 4.536 4.350 -0.001 0.000 0.254 313 E C 0.108 176.793 176.600 0.142 0.000 1.289 313 E CA -0.037 56.416 56.400 0.087 0.000 0.983 313 E CB 0.152 29.886 29.700 0.058 0.000 1.010 313 E HN 0.828 nan 8.360 nan 0.000 0.509 314 T N -0.740 113.870 114.554 0.092 0.000 2.870 314 T HA 0.170 4.519 4.350 -0.001 0.000 0.300 314 T C 0.790 175.590 174.700 0.167 0.000 0.989 314 T CA -0.187 62.014 62.100 0.168 0.000 1.139 314 T CB 0.279 69.220 68.868 0.121 0.000 0.920 314 T HN 0.352 nan 8.240 nan 0.000 0.537 315 L N 1.453 122.810 121.223 0.224 0.000 2.717 315 L HA 0.367 4.706 4.340 -0.001 0.000 0.239 315 L C 0.910 177.883 176.870 0.173 0.000 1.086 315 L CA 0.136 55.099 54.840 0.205 0.000 0.897 315 L CB 0.214 42.462 42.059 0.314 0.000 1.214 315 L HN 0.597 nan 8.230 nan 0.000 0.508 316 M N 0.570 120.293 119.600 0.205 0.000 1.986 316 M HA 0.384 4.864 4.480 -0.001 0.000 0.247 316 M C 0.616 177.020 176.300 0.173 0.000 0.851 316 M CA -0.206 55.207 55.300 0.189 0.000 0.785 316 M CB 1.461 34.228 32.600 0.278 0.000 1.554 316 M HN 0.185 nan 8.290 nan 0.000 0.361 317 G N 3.444 112.315 108.800 0.117 0.000 2.583 317 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.292 317 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.292 317 G C -1.880 173.085 174.900 0.109 0.000 1.203 317 G CA 0.049 45.204 45.100 0.092 0.000 0.987 317 G HN 0.490 nan 8.290 nan 0.000 0.554 318 P HA 0.266 nan 4.420 nan 0.000 0.249 318 P C 0.498 177.994 177.300 0.327 0.000 1.229 318 P CA 0.414 63.614 63.100 0.167 0.000 0.788 318 P CB 0.093 31.801 31.700 0.013 0.000 1.072 319 V N 2.279 122.344 119.914 0.251 0.000 2.583 319 V HA 0.221 4.340 4.120 -0.001 0.000 0.287 319 V C 0.463 176.567 176.094 0.017 0.000 1.051 319 V CA -0.154 62.215 62.300 0.116 0.000 1.010 319 V CB -0.269 31.575 31.823 0.036 0.000 0.988 319 V HN 0.046 nan 8.190 nan 0.000 0.478 320 F N 2.814 122.598 119.950 -0.276 0.000 2.631 320 F HA 0.914 5.440 4.527 -0.001 0.000 0.328 320 F C -1.131 174.304 175.800 -0.607 0.000 1.067 320 F CA -1.932 55.901 58.000 -0.279 0.000 0.969 320 F CB 1.225 40.194 39.000 -0.052 0.000 1.332 320 F HN 0.245 nan 8.300 nan 0.000 0.490 321 F N 0.074 120.136 119.950 0.188 0.000 2.579 321 F HA 0.571 5.097 4.527 -0.001 0.000 0.324 321 F C -0.297 175.354 175.800 -0.249 0.000 1.058 321 F CA -0.860 57.100 58.000 -0.068 0.000 0.944 321 F CB 2.084 41.103 39.000 0.031 0.000 1.245 321 F HN 0.699 nan 8.300 nan 0.000 0.477 322 E N 1.289 121.242 120.200 -0.412 0.000 2.266 322 E HA 0.554 4.903 4.350 -0.001 0.000 0.268 322 E C -2.043 174.029 176.600 -0.880 0.000 0.879 322 E CA -0.664 55.348 56.400 -0.647 0.000 0.762 322 E CB 1.418 30.861 29.700 -0.428 0.000 1.199 322 E HN 0.420 nan 8.360 nan 0.000 0.422 323 F N 4.608 124.572 119.950 0.024 0.000 2.403 323 F HA 0.486 5.012 4.527 -0.001 0.000 0.355 323 F C -0.053 175.750 175.800 0.006 0.000 1.119 323 F CA -0.736 57.331 58.000 0.111 0.000 1.007 323 F CB 1.142 40.267 39.000 0.209 0.000 1.194 323 F HN 0.356 nan 8.300 nan 0.000 0.443 324 I N 2.943 123.589 120.570 0.126 0.000 2.646 324 I HA 0.497 4.666 4.170 -0.001 0.000 0.299 324 I C -1.352 174.820 176.117 0.092 0.000 1.036 324 I CA -0.574 60.768 61.300 0.069 0.000 1.074 324 I CB 2.110 40.141 38.000 0.051 0.000 1.258 324 I HN 0.675 nan 8.210 nan 0.000 0.430 325 Q N 6.773 126.613 119.800 0.066 0.000 2.321 325 Q HA 0.489 4.828 4.340 -0.001 0.000 0.270 325 Q C -1.489 174.530 176.000 0.032 0.000 1.032 325 Q CA -0.863 54.972 55.803 0.054 0.000 0.784 325 Q CB 1.706 30.475 28.738 0.052 0.000 1.264 325 Q HN 0.651 nan 8.270 nan 0.000 0.448 326 R N 3.208 123.722 120.500 0.022 0.000 2.265 326 R HA 0.342 4.681 4.340 -0.001 0.000 0.319 326 R C -0.568 175.737 176.300 0.008 0.000 1.006 326 R CA -0.393 55.710 56.100 0.004 0.000 0.880 326 R CB 1.162 31.454 30.300 -0.012 0.000 1.077 326 R HN 0.390 nan 8.270 nan 0.000 0.454 327 K N 1.974 122.379 120.400 0.008 0.000 2.800 327 K HA 0.211 4.530 4.320 -0.001 0.000 0.185 327 K C 0.371 176.977 176.600 0.010 0.000 1.082 327 K CA -0.056 56.239 56.287 0.013 0.000 0.978 327 K CB 1.428 33.940 32.500 0.020 0.000 1.364 327 K HN 0.995 nan 8.250 nan 0.000 0.592 328 G N 0.854 109.656 108.800 0.003 0.000 2.279 328 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.223 328 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.223 328 G C -0.153 174.744 174.900 -0.006 0.000 1.015 328 G CA -0.237 44.864 45.100 0.002 0.000 0.621 328 G HN 0.508 nan 8.290 nan 0.000 0.506 329 D N 1.074 121.467 120.400 -0.012 0.000 2.280 329 D HA 0.488 5.127 4.640 -0.001 0.000 0.243 329 D C 0.177 176.439 176.300 -0.064 0.000 1.129 329 D CA -0.409 53.576 54.000 -0.025 0.000 0.848 329 D CB 0.971 41.763 40.800 -0.013 0.000 1.107 329 D HN 0.085 nan 8.370 nan 0.000 0.471 330 D N 2.237 122.593 120.400 -0.074 0.000 2.349 330 D HA 0.136 4.775 4.640 -0.001 0.000 0.214 330 D C 0.977 177.147 176.300 -0.217 0.000 1.063 330 D CA 0.097 54.027 54.000 -0.117 0.000 0.847 330 D CB 0.782 41.537 40.800 -0.074 0.000 0.933 330 D HN 0.516 nan 8.370 nan 0.000 0.513 331 G N -0.726 107.946 108.800 -0.213 0.000 3.019 331 G HA2 0.505 4.464 3.960 -0.001 0.000 0.152 331 G HA3 0.505 4.464 3.960 -0.001 0.000 0.152 331 G C -0.636 173.924 174.900 -0.567 0.000 1.320 331 G CA -0.389 44.533 45.100 -0.296 0.000 1.013 331 G HN -0.026 nan 8.290 nan 0.000 0.593 332 F N -0.922 119.091 119.950 0.104 0.000 2.598 332 F HA 0.675 5.201 4.527 -0.001 0.000 0.327 332 F C 0.683 176.610 175.800 0.211 0.000 1.057 332 F CA -0.590 57.475 58.000 0.108 0.000 0.957 332 F CB 2.264 41.320 39.000 0.093 0.000 1.278 332 F HN 0.561 nan 8.300 nan 0.000 0.484 333 G N 0.101 109.091 108.800 0.318 0.000 2.461 333 G HA2 0.338 4.298 3.960 -0.001 0.000 0.323 333 G HA3 0.338 4.298 3.960 -0.001 0.000 0.323 333 G C 0.031 175.079 174.900 0.247 0.000 1.229 333 G CA -0.369 44.895 45.100 0.273 0.000 0.941 333 G HN 0.776 nan 8.290 nan 0.000 0.477 334 E N 1.599 122.000 120.200 0.336 0.000 2.106 334 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 334 E C 2.280 178.975 176.600 0.159 0.000 0.984 334 E CA 1.232 57.795 56.400 0.272 0.000 0.806 334 E CB -0.143 29.762 29.700 0.341 0.000 0.750 334 E HN 0.590 nan 8.360 nan 0.000 0.458 335 G N 0.609 109.501 108.800 0.154 0.000 2.403 335 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 335 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 335 G C 1.436 176.438 174.900 0.171 0.000 1.154 335 G CA 0.584 45.768 45.100 0.140 0.000 0.784 335 G HN 0.182 nan 8.290 nan 0.000 0.538 336 N N 0.084 118.892 118.700 0.181 0.000 2.142 336 N HA -0.058 4.681 4.740 -0.001 0.000 0.186 336 N C 1.715 177.344 175.510 0.198 0.000 1.023 336 N CA 0.375 53.541 53.050 0.193 0.000 0.852 336 N CB -0.459 38.148 38.487 0.200 0.000 0.998 336 N HN 0.201 nan 8.380 nan 0.000 0.424 337 F N 2.246 122.179 119.950 -0.029 0.000 2.126 337 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 337 F C 2.140 177.899 175.800 -0.068 0.000 1.096 337 F CA 1.239 59.162 58.000 -0.129 0.000 1.255 337 F CB -0.292 38.481 39.000 -0.377 0.000 0.997 337 F HN -0.060 nan 8.300 nan 0.000 0.479 338 K N 0.251 120.738 120.400 0.145 0.000 2.002 338 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 338 K C 2.212 178.879 176.600 0.112 0.000 1.048 338 K CA 1.341 57.667 56.287 0.066 0.000 0.930 338 K CB -0.649 31.869 32.500 0.030 0.000 0.714 338 K HN 0.270 nan 8.250 nan 0.000 0.438 339 A N 1.443 124.313 122.820 0.083 0.000 1.933 339 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 339 A C 2.137 179.714 177.584 -0.012 0.000 1.175 339 A CA 1.327 53.364 52.037 -0.001 0.000 0.628 339 A CB -0.567 18.358 19.000 -0.126 0.000 0.814 339 A HN 0.333 nan 8.150 nan 0.000 0.444 340 L N -1.364 119.859 121.223 0.000 0.000 1.970 340 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 340 L C 2.208 179.016 176.870 -0.104 0.000 1.071 340 L CA 2.584 57.330 54.840 -0.156 0.000 0.751 340 L CB -0.949 40.877 42.059 -0.389 0.000 0.889 340 L HN 0.397 nan 8.230 nan 0.000 0.432 341 F N 0.668 120.562 119.950 -0.092 0.000 2.120 341 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 341 F C 2.365 178.118 175.800 -0.078 0.000 1.095 341 F CA 2.241 60.197 58.000 -0.073 0.000 1.249 341 F CB -0.220 38.747 39.000 -0.054 0.000 0.995 341 F HN 0.292 nan 8.300 nan 0.000 0.480 342 E N -1.030 119.267 120.200 0.162 0.000 2.106 342 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 342 E C 2.365 178.934 176.600 -0.052 0.000 0.984 342 E CA 1.161 57.606 56.400 0.075 0.000 0.806 342 E CB -0.325 29.416 29.700 0.068 0.000 0.750 342 E HN 0.342 nan 8.360 nan 0.000 0.458 343 S N 0.553 116.202 115.700 -0.085 0.000 2.368 343 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 343 S C 1.966 176.470 174.600 -0.160 0.000 1.030 343 S CA 0.851 58.986 58.200 -0.107 0.000 0.999 343 S CB -0.128 63.008 63.200 -0.107 0.000 0.844 343 S HN 0.173 nan 8.310 nan 0.000 0.459 344 I N 1.200 121.616 120.570 -0.256 0.000 2.315 344 I HA -0.104 4.066 4.170 -0.001 0.000 0.248 344 I C 2.648 178.603 176.117 -0.270 0.000 1.117 344 I CA 1.407 62.526 61.300 -0.301 0.000 1.404 344 I CB -0.358 37.400 38.000 -0.404 0.000 1.071 344 I HN 0.462 nan 8.210 nan 0.000 0.419 345 E N 1.345 121.352 120.200 -0.322 0.000 2.085 345 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 345 E C 2.356 178.916 176.600 -0.066 0.000 0.994 345 E CA 1.229 57.503 56.400 -0.209 0.000 0.801 345 E CB 0.057 29.662 29.700 -0.159 0.000 0.743 345 E HN 0.365 nan 8.360 nan 0.000 0.453 346 R N 0.187 120.657 120.500 -0.050 0.000 2.120 346 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 346 R C 2.034 178.320 176.300 -0.022 0.000 1.123 346 R CA 1.576 57.672 56.100 -0.008 0.000 0.975 346 R CB -0.217 30.079 30.300 -0.006 0.000 0.866 346 R HN 0.245 nan 8.270 nan 0.000 0.446 347 D N 0.251 120.617 120.400 -0.057 0.000 2.144 347 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 347 D C 1.857 178.130 176.300 -0.046 0.000 0.978 347 D CA 1.099 55.067 54.000 -0.053 0.000 0.833 347 D CB 0.230 40.982 40.800 -0.080 0.000 0.961 347 D HN 0.172 nan 8.370 nan 0.000 0.470 348 Q N -0.326 119.440 119.800 -0.057 0.000 2.050 348 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 348 Q C 2.363 178.346 176.000 -0.027 0.000 0.980 348 Q CA 1.174 56.950 55.803 -0.044 0.000 0.840 348 Q CB -0.022 28.684 28.738 -0.054 0.000 0.898 348 Q HN 0.262 nan 8.270 nan 0.000 0.424 349 V N 0.908 120.814 119.914 -0.012 0.000 2.343 349 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 349 V C 2.356 178.445 176.094 -0.009 0.000 1.051 349 V CA 1.811 64.107 62.300 -0.007 0.000 1.036 349 V CB -0.581 31.265 31.823 0.038 0.000 0.654 349 V HN 0.321 nan 8.190 nan 0.000 0.451 350 R N 0.054 120.550 120.500 -0.005 0.000 2.081 350 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 350 R C 2.395 178.689 176.300 -0.010 0.000 1.131 350 R CA 1.454 57.551 56.100 -0.005 0.000 0.960 350 R CB -0.115 30.183 30.300 -0.004 0.000 0.856 350 R HN 0.411 nan 8.270 nan 0.000 0.436 351 R N -1.071 119.419 120.500 -0.015 0.000 2.307 351 R HA 0.035 4.374 4.340 -0.001 0.000 0.199 351 R C 0.946 177.236 176.300 -0.016 0.000 1.000 351 R CA 0.633 56.724 56.100 -0.015 0.000 1.023 351 R CB 0.328 30.618 30.300 -0.017 0.000 0.908 351 R HN 0.537 nan 8.270 nan 0.000 0.473 352 G N 0.614 109.402 108.800 -0.021 0.000 2.143 352 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.249 352 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.249 352 G C 0.718 175.601 174.900 -0.028 0.000 0.981 352 G CA 0.417 45.502 45.100 -0.025 0.000 0.665 352 G HN 0.314 nan 8.290 nan 0.000 0.528 353 V N -2.676 117.222 119.914 -0.027 0.000 3.506 353 V HA 0.678 4.798 4.120 -0.001 0.000 0.263 353 V C 0.874 176.948 176.094 -0.033 0.000 1.203 353 V CA 1.079 63.364 62.300 -0.024 0.000 1.133 353 V CB 0.432 32.245 31.823 -0.016 0.000 0.802 353 V HN 0.806 nan 8.190 nan 0.000 0.459 354 L N 1.053 122.246 121.223 -0.050 0.000 2.333 354 L HA 0.892 5.232 4.340 -0.001 0.000 0.280 354 L C 0.835 177.619 176.870 -0.145 0.000 1.004 354 L CA 0.420 55.215 54.840 -0.074 0.000 0.820 354 L CB 0.982 43.011 42.059 -0.050 0.000 1.247 354 L HN 0.376 nan 8.230 nan 0.000 0.416 355 A N 3.463 126.183 122.820 -0.167 0.000 4.529 355 A HA -0.200 4.120 4.320 -0.001 0.000 0.369 355 A C 1.026 178.509 177.584 -0.168 0.000 1.648 355 A CA 3.523 55.431 52.037 -0.214 0.000 0.786 355 A CB -2.429 nan 19.000 nan 0.000 1.518 355 A HN 2.212 nan 8.150 nan 0.000 0.515 356 T N 0.000 114.435 114.554 -0.198 0.000 3.816 356 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 356 T CA 0.000 nan 62.100 nan 0.000 1.349 356 T CB 0.000 nan 68.868 nan 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658