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 2adm_1_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTGYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VGXXXXXXXX DATA SEQUENCE VFKAVKDLYK KAFSTWKGKY NLYGAFLEKA VRLLKPGGVL VFVVPATWLV DATA SEQUENCE LEDFALLREF LAREGKTSVY YLGEVFPQKK VSAVVIRFQK SGKGLSLWDT DATA SEQUENCE QESESGFTPI LWAEYPHWEG EIIRFETEET RKLEISGMPL GDLFHIRFAA DATA SEQUENCE RSPEFKKHPA VRKEPGPGLV PVLTGRNLKP GWVDYEKNHS GLWMPKERAK DATA SEQUENCE ELRDFYATPH LVVAHTKGTR VVAAWDERAY PWREEFHLLP KEGVRLDPST DATA SEQUENCE LVQWLNSEAM QKHVRTLYRD FVPHLTLRML ERLPVRREYG FHT 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.025 176.094 -0.116 0.000 1.182 21 V CA 0.000 62.080 62.300 -0.366 0.000 1.235 21 V CB 0.000 31.669 31.823 -0.256 0.000 1.184 22 E N 0.586 120.762 120.200 -0.040 0.000 2.414 22 E HA -0.133 4.275 4.350 0.098 0.000 0.173 22 E C -0.006 176.686 176.600 0.154 0.000 1.551 22 E CA 1.117 57.545 56.400 0.046 0.000 0.661 22 E CB -1.778 27.947 29.700 0.040 0.000 1.108 22 E HN 1.462 nan 8.360 nan 0.000 0.365 23 T N 4.924 119.573 114.554 0.158 0.000 2.793 23 T HA 0.246 4.655 4.350 0.098 0.000 0.289 23 T C -2.027 172.730 174.700 0.094 0.000 0.956 23 T CA -0.455 61.793 62.100 0.247 0.000 1.177 23 T CB 0.523 69.512 68.868 0.202 0.000 0.897 23 T HN 0.233 nan 8.240 nan 0.000 0.533 24 P HA 0.076 nan 4.420 nan 0.000 0.265 24 P C -1.746 175.561 177.300 0.012 0.000 1.187 24 P CA -1.269 61.842 63.100 0.019 0.000 0.766 24 P CB 0.151 31.840 31.700 -0.018 0.000 0.820 25 P HA -0.244 nan 4.420 nan 0.000 0.215 25 P C 1.348 178.666 177.300 0.030 0.000 1.163 25 P CA 1.651 64.744 63.100 -0.011 0.000 0.894 25 P CB -0.224 31.465 31.700 -0.018 0.000 0.791 26 E N -0.480 119.744 120.200 0.041 0.000 2.209 26 E HA -0.110 4.299 4.350 0.098 0.000 0.196 26 E C 1.986 178.759 176.600 0.289 0.000 0.993 26 E CA 1.112 57.565 56.400 0.089 0.000 0.819 26 E CB -1.461 28.199 29.700 -0.067 0.000 0.745 26 E HN 0.159 nan 8.360 nan 0.000 0.477 27 V N 1.402 121.477 119.914 0.267 0.000 2.346 27 V HA -0.165 4.013 4.120 0.098 0.000 0.244 27 V C 2.611 178.850 176.094 0.241 0.000 1.037 27 V CA 1.144 63.597 62.300 0.254 0.000 1.029 27 V CB -0.305 31.557 31.823 0.065 0.000 0.663 27 V HN 0.080 nan 8.190 nan 0.000 0.454 28 V N 0.352 120.350 119.914 0.140 0.000 2.407 28 V HA -0.257 3.922 4.120 0.098 0.000 0.248 28 V C 2.278 178.461 176.094 0.148 0.000 1.055 28 V CA 2.155 64.511 62.300 0.093 0.000 1.049 28 V CB -0.648 31.024 31.823 -0.251 0.000 0.662 28 V HN 0.572 nan 8.190 nan 0.000 0.455 29 D N -0.619 119.861 120.400 0.133 0.000 2.117 29 D HA -0.167 4.532 4.640 0.098 0.000 0.197 29 D C 1.871 178.276 176.300 0.176 0.000 0.987 29 D CA 1.200 55.278 54.000 0.130 0.000 0.829 29 D CB -0.298 40.565 40.800 0.104 0.000 0.961 29 D HN 0.443 nan 8.370 nan 0.000 0.460 30 F N 1.310 121.313 119.950 0.088 0.000 2.075 30 F HA -0.153 4.433 4.527 0.098 0.000 0.297 30 F C 2.338 178.126 175.800 -0.020 0.000 1.113 30 F CA 1.340 59.363 58.000 0.039 0.000 1.218 30 F CB -0.464 38.570 39.000 0.056 0.000 0.984 30 F HN -0.152 nan 8.300 nan 0.000 0.472 31 M N -0.598 118.935 119.600 -0.112 0.000 2.108 31 M HA -0.218 4.321 4.480 0.098 0.000 0.261 31 M C 2.075 178.336 176.300 -0.064 0.000 1.066 31 M CA 1.647 56.842 55.300 -0.175 0.000 1.107 31 M CB -0.770 31.894 32.600 0.107 0.000 1.356 31 M HN 0.032 nan 8.290 nan 0.000 0.406 32 V N 0.433 120.414 119.914 0.112 0.000 2.594 32 V HA -0.224 3.955 4.120 0.098 0.000 0.253 32 V C 2.469 178.688 176.094 0.208 0.000 1.069 32 V CA 2.094 64.534 62.300 0.233 0.000 1.082 32 V CB -0.800 31.186 31.823 0.272 0.000 0.680 32 V HN 0.632 nan 8.190 nan 0.000 0.469 33 S N -0.700 115.016 115.700 0.027 0.000 2.489 33 S HA 0.052 4.580 4.470 0.098 0.000 0.228 33 S C 1.653 176.203 174.600 -0.083 0.000 0.995 33 S CA 0.802 58.998 58.200 -0.007 0.000 0.934 33 S CB -0.277 62.894 63.200 -0.048 0.000 0.771 33 S HN 0.557 nan 8.310 nan 0.000 0.522 34 L N 0.819 121.911 121.223 -0.219 0.000 2.554 34 L HA 0.420 4.818 4.340 0.098 0.000 0.225 34 L C 1.369 178.172 176.870 -0.112 0.000 1.104 34 L CA 0.039 54.720 54.840 -0.264 0.000 0.866 34 L CB -0.389 41.359 42.059 -0.519 0.000 1.047 34 L HN 0.333 nan 8.230 nan 0.000 0.468 35 A N 1.467 124.269 122.820 -0.030 0.000 2.351 35 A HA 0.495 4.874 4.320 0.098 0.000 0.257 35 A C 0.010 177.581 177.584 -0.022 0.000 1.087 35 A CA -0.078 51.950 52.037 -0.016 0.000 0.798 35 A CB 0.364 19.396 19.000 0.053 0.000 1.033 35 A HN 0.375 nan 8.150 nan 0.000 0.488 36 E N -0.670 119.497 120.200 -0.055 0.000 2.388 36 E HA 0.662 5.070 4.350 0.098 0.000 0.280 36 E C -1.173 175.398 176.600 -0.049 0.000 1.019 36 E CA -0.741 55.641 56.400 -0.032 0.000 0.806 36 E CB 1.521 31.228 29.700 0.011 0.000 1.246 36 E HN 1.455 nan 8.360 nan 0.000 0.443 37 A N 2.228 125.062 122.820 0.024 0.000 2.566 37 A HA 0.651 5.030 4.320 0.098 0.000 0.297 37 A C -2.821 174.879 177.584 0.194 0.000 1.059 37 A CA -1.187 50.869 52.037 0.033 0.000 0.691 37 A CB 1.372 20.293 19.000 -0.131 0.000 1.282 37 A HN 0.555 nan 8.150 nan 0.000 0.401 38 P HA 0.192 nan 4.420 nan 0.000 0.275 38 P C -0.480 176.942 177.300 0.204 0.000 1.228 38 P CA -0.421 62.768 63.100 0.147 0.000 0.786 38 P CB 0.583 32.328 31.700 0.075 0.000 0.927 39 R N 1.115 121.681 120.500 0.111 0.000 2.486 39 R HA 0.130 4.529 4.340 0.098 0.000 0.303 39 R C 1.358 177.634 176.300 -0.039 0.000 0.958 39 R CA 1.721 57.791 56.100 -0.050 0.000 1.077 39 R CB -0.774 29.477 30.300 -0.082 0.000 0.921 39 R HN 0.937 nan 8.270 nan 0.000 0.406 40 G N 2.377 111.124 108.800 -0.088 0.000 2.213 40 G HA2 -0.246 3.772 3.960 0.098 0.000 0.236 40 G HA3 -0.246 3.772 3.960 0.098 0.000 0.236 40 G C 0.524 175.448 174.900 0.041 0.000 0.991 40 G CA -0.060 45.022 45.100 -0.029 0.000 0.629 40 G HN 0.915 nan 8.290 nan 0.000 0.517 41 G N 0.008 108.883 108.800 0.125 0.000 2.614 41 G HA2 0.444 4.462 3.960 0.098 0.000 0.239 41 G HA3 0.444 4.462 3.960 0.098 0.000 0.239 41 G C 0.214 175.149 174.900 0.057 0.000 1.240 41 G CA -0.225 44.929 45.100 0.091 0.000 0.842 41 G HN 0.580 nan 8.290 nan 0.000 0.584 42 R N 0.011 120.526 120.500 0.026 0.000 2.221 42 R HA 0.356 4.755 4.340 0.098 0.000 0.327 42 R C -0.734 175.665 176.300 0.165 0.000 1.033 42 R CA -0.495 55.657 56.100 0.086 0.000 0.887 42 R CB 1.520 31.807 30.300 -0.021 0.000 1.057 42 R HN 0.226 nan 8.270 nan 0.000 0.455 43 V N 5.293 125.242 119.914 0.058 0.000 2.398 43 V HA 0.371 4.550 4.120 0.098 0.000 0.286 43 V C -0.142 176.012 176.094 0.099 0.000 1.026 43 V CA -0.735 61.528 62.300 -0.062 0.000 0.868 43 V CB 1.690 33.302 31.823 -0.351 0.000 0.982 43 V HN 0.587 nan 8.190 nan 0.000 0.443 44 L N 4.326 125.543 121.223 -0.010 0.000 2.365 44 L HA 0.678 5.077 4.340 0.098 0.000 0.273 44 L C -0.608 176.195 176.870 -0.112 0.000 1.000 44 L CA -0.328 54.435 54.840 -0.128 0.000 0.819 44 L CB 2.134 43.848 42.059 -0.575 0.000 1.284 44 L HN 0.820 nan 8.230 nan 0.000 0.418 45 E N 6.969 127.114 120.200 -0.092 0.000 2.235 45 E HA 0.456 4.865 4.350 0.098 0.000 0.252 45 E C -2.629 173.851 176.600 -0.200 0.000 0.886 45 E CA -1.979 54.354 56.400 -0.112 0.000 0.767 45 E CB 2.012 31.706 29.700 -0.011 0.000 1.205 45 E HN 0.333 nan 8.360 nan 0.000 0.421 46 P HA 0.145 nan 4.420 nan 0.000 0.284 46 P C -0.299 176.826 177.300 -0.292 0.000 1.253 46 P CA 0.273 63.094 63.100 -0.466 0.000 0.800 46 P CB 1.464 32.511 31.700 -1.089 0.000 0.961 47 A N 1.879 124.603 122.820 -0.160 0.000 2.869 47 A HA -0.256 4.122 4.320 0.098 0.000 0.280 47 A C 1.551 179.041 177.584 -0.157 0.000 1.458 47 A CA 0.959 52.916 52.037 -0.134 0.000 0.776 47 A CB -2.657 16.191 19.000 -0.254 0.000 1.028 47 A HN 0.799 nan 8.150 nan 0.000 0.547 48 C N -2.920 116.299 119.300 -0.135 0.000 2.429 48 C HA 0.314 4.833 4.460 0.098 0.000 0.277 48 C C 2.451 177.374 174.990 -0.111 0.000 1.262 48 C CA 1.334 60.283 59.018 -0.115 0.000 1.733 48 C CB -1.357 26.321 27.740 -0.103 0.000 2.010 48 C HN 2.726 nan 8.230 nan 0.000 0.483 49 A N 1.804 124.581 122.820 -0.071 0.000 5.090 49 A HA -0.379 4.000 4.320 0.098 0.000 0.306 49 A C 1.400 178.990 177.584 0.010 0.000 1.990 49 A CA 2.457 54.488 52.037 -0.010 0.000 0.714 49 A CB -2.570 16.457 19.000 0.045 0.000 1.281 49 A HN 1.485 nan 8.150 nan 0.000 0.362 50 H N 0.072 119.104 119.070 -0.063 0.000 2.548 50 H HA 0.473 5.088 4.556 0.098 0.000 0.265 50 H C 1.275 176.560 175.328 -0.072 0.000 0.969 50 H CA 0.958 56.964 56.048 -0.071 0.000 1.155 50 H CB -0.204 29.520 29.762 -0.063 0.000 1.394 50 H HN 2.437 nan 8.280 nan 0.000 0.570 51 G N 1.325 109.912 108.800 -0.355 0.000 2.370 51 G HA2 -0.197 3.822 3.960 0.098 0.000 0.268 51 G HA3 -0.197 3.822 3.960 0.098 0.000 0.268 51 G C -1.725 173.025 174.900 -0.249 0.000 1.122 51 G CA -0.045 44.915 45.100 -0.233 0.000 0.963 51 G HN 0.396 nan 8.290 nan 0.000 0.500 52 P HA -0.059 nan 4.420 nan 0.000 0.216 52 P C 1.616 178.744 177.300 -0.287 0.000 1.150 52 P CA 1.002 63.865 63.100 -0.395 0.000 0.837 52 P CB -0.049 31.330 31.700 -0.535 0.000 0.786 53 F N -2.121 117.804 119.950 -0.041 0.000 2.335 53 F HA -0.015 4.571 4.527 0.098 0.000 0.296 53 F C 2.076 177.957 175.800 0.135 0.000 1.091 53 F CA 0.463 58.489 58.000 0.043 0.000 1.399 53 F CB -1.060 37.944 39.000 0.008 0.000 1.067 53 F HN -0.205 nan 8.300 nan 0.000 0.520 54 L N 0.525 121.926 121.223 0.297 0.000 1.994 54 L HA -0.162 4.236 4.340 0.098 0.000 0.208 54 L C 2.391 179.471 176.870 0.350 0.000 1.071 54 L CA 1.707 56.772 54.840 0.376 0.000 0.745 54 L CB -1.037 41.219 42.059 0.328 0.000 0.892 54 L HN 0.026 nan 8.230 nan 0.000 0.431 55 R N -0.931 119.753 120.500 0.306 0.000 2.080 55 R HA -0.157 4.242 4.340 0.098 0.000 0.236 55 R C 2.224 178.582 176.300 0.096 0.000 1.137 55 R CA 1.496 57.735 56.100 0.231 0.000 0.943 55 R CB -0.799 29.613 30.300 0.187 0.000 0.846 55 R HN 0.394 nan 8.270 nan 0.000 0.431 56 A N 0.886 123.764 122.820 0.097 0.000 1.908 56 A HA -0.216 4.163 4.320 0.098 0.000 0.218 56 A C 2.043 179.720 177.584 0.154 0.000 1.181 56 A CA 1.375 53.461 52.037 0.080 0.000 0.627 56 A CB -0.699 18.323 19.000 0.037 0.000 0.818 56 A HN 0.395 nan 8.150 nan 0.000 0.445 57 F N 0.260 120.288 119.950 0.130 0.000 2.134 57 F HA -0.131 4.455 4.527 0.098 0.000 0.299 57 F C 2.376 178.297 175.800 0.202 0.000 1.097 57 F CA 1.991 60.117 58.000 0.210 0.000 1.264 57 F CB -0.221 38.897 39.000 0.196 0.000 1.001 57 F HN 0.183 nan 8.300 nan 0.000 0.479 58 R N 0.452 121.052 120.500 0.167 0.000 2.081 58 R HA -0.174 4.225 4.340 0.098 0.000 0.235 58 R C 2.180 178.411 176.300 -0.115 0.000 1.131 58 R CA 2.012 58.089 56.100 -0.039 0.000 0.960 58 R CB -0.376 29.550 30.300 -0.623 0.000 0.856 58 R HN 0.387 nan 8.270 nan 0.000 0.436 59 E N -0.764 119.369 120.200 -0.113 0.000 2.204 59 E HA -0.159 4.250 4.350 0.098 0.000 0.195 59 E C 1.603 178.130 176.600 -0.122 0.000 0.990 59 E CA 1.113 57.451 56.400 -0.103 0.000 0.821 59 E CB 0.085 29.745 29.700 -0.066 0.000 0.750 59 E HN 0.452 nan 8.360 nan 0.000 0.477 60 A N -0.236 122.487 122.820 -0.162 0.000 2.014 60 A HA 0.006 4.385 4.320 0.098 0.000 0.210 60 A C 1.269 178.562 177.584 -0.486 0.000 1.188 60 A CA 0.648 52.507 52.037 -0.297 0.000 0.731 60 A CB -0.101 18.718 19.000 -0.303 0.000 0.858 60 A HN 0.157 nan 8.150 nan 0.000 0.464 61 H N -1.597 117.235 119.070 -0.397 0.000 2.885 61 H HA 0.452 5.067 4.556 0.098 0.000 0.260 61 H C 0.976 176.282 175.328 -0.036 0.000 0.985 61 H CA 0.529 56.364 56.048 -0.355 0.000 1.210 61 H CB 0.867 30.084 29.762 -0.909 0.000 1.466 61 H HN 0.725 nan 8.280 nan 0.000 0.493 62 G N -0.364 108.505 108.800 0.116 0.000 2.371 62 G HA2 -0.163 3.855 3.960 0.098 0.000 0.663 62 G HA3 -0.163 3.855 3.960 0.098 0.000 0.663 62 G C 0.759 175.848 174.900 0.315 0.000 1.311 62 G CA -0.154 45.043 45.100 0.162 0.000 0.985 62 G HN 0.247 nan 8.290 nan 0.000 0.566 63 T N -2.340 112.293 114.554 0.132 0.000 3.065 63 T HA 0.352 4.760 4.350 0.098 0.000 0.252 63 T C 1.858 176.620 174.700 0.103 0.000 1.099 63 T CA 1.512 63.720 62.100 0.180 0.000 1.063 63 T CB 0.332 69.212 68.868 0.020 0.000 0.948 63 T HN 1.936 nan 8.240 nan 0.000 0.506 64 G N 1.076 109.730 108.800 -0.243 0.000 3.263 64 G HA2 0.418 4.437 3.960 0.098 0.000 0.246 64 G HA3 0.418 4.437 3.960 0.098 0.000 0.246 64 G C -0.937 173.479 174.900 -0.807 0.000 0.982 64 G CA -0.264 44.561 45.100 -0.458 0.000 1.897 64 G HN 0.553 nan 8.290 nan 0.000 0.624 65 Y N -1.899 118.368 120.300 -0.056 0.000 2.655 65 Y HA 0.506 5.114 4.550 0.098 0.000 0.336 65 Y C 0.095 175.785 175.900 -0.350 0.000 1.154 65 Y CA -1.553 56.377 58.100 -0.284 0.000 1.055 65 Y CB 1.561 39.674 38.460 -0.578 0.000 1.295 65 Y HN 0.023 nan 8.280 nan 0.000 0.465 66 R N 1.875 122.307 120.500 -0.113 0.000 2.215 66 R HA 0.474 4.872 4.340 0.098 0.000 0.337 66 R C -1.945 174.340 176.300 -0.026 0.000 1.010 66 R CA -0.342 55.762 56.100 0.007 0.000 0.871 66 R CB -0.027 30.313 30.300 0.066 0.000 1.134 66 R HN 0.550 nan 8.270 nan 0.000 0.477 67 F N 3.987 124.144 119.950 0.345 0.000 2.411 67 F HA 0.328 4.914 4.527 0.098 0.000 0.350 67 F C 0.112 176.071 175.800 0.265 0.000 1.114 67 F CA -0.530 57.681 58.000 0.351 0.000 1.135 67 F CB 1.565 40.918 39.000 0.589 0.000 1.120 67 F HN 0.051 nan 8.300 nan 0.000 0.495 68 V N 1.991 122.125 119.914 0.367 0.000 2.735 68 V HA 0.887 5.066 4.120 0.098 0.000 0.310 68 V C -0.004 176.158 176.094 0.114 0.000 1.061 68 V CA -0.888 61.563 62.300 0.252 0.000 0.913 68 V CB 1.915 33.955 31.823 0.361 0.000 1.005 68 V HN 0.902 nan 8.190 nan 0.000 0.428 69 G N 1.821 110.634 108.800 0.022 0.000 2.662 69 G HA2 0.654 4.672 3.960 0.098 0.000 0.302 69 G HA3 0.654 4.672 3.960 0.098 0.000 0.302 69 G C -1.662 173.148 174.900 -0.151 0.000 1.389 69 G CA -0.548 44.513 45.100 -0.065 0.000 0.998 69 G HN 0.554 nan 8.290 nan 0.000 0.502 70 V N 1.474 121.259 119.914 -0.214 0.000 2.444 70 V HA 0.626 4.805 4.120 0.098 0.000 0.294 70 V C -0.519 175.472 176.094 -0.172 0.000 1.022 70 V CA -0.646 61.480 62.300 -0.290 0.000 0.850 70 V CB 1.391 32.922 31.823 -0.488 0.000 0.992 70 V HN 0.856 nan 8.190 nan 0.000 0.426 71 E N 3.261 123.383 120.200 -0.129 0.000 2.317 71 E HA 0.505 4.914 4.350 0.098 0.000 0.270 71 E C -0.121 176.459 176.600 -0.033 0.000 0.885 71 E CA -0.550 55.812 56.400 -0.063 0.000 0.760 71 E CB 2.171 31.837 29.700 -0.056 0.000 1.227 71 E HN 0.494 nan 8.360 nan 0.000 0.434 72 I N 1.348 121.925 120.570 0.012 0.000 3.081 72 I HA 0.170 4.399 4.170 0.098 0.000 0.274 72 I C -0.080 176.056 176.117 0.031 0.000 1.178 72 I CA 0.179 61.501 61.300 0.037 0.000 1.460 72 I CB 0.528 38.580 38.000 0.086 0.000 1.137 72 I HN 0.486 nan 8.210 nan 0.000 0.443 73 D N 1.468 121.881 120.400 0.023 0.000 2.339 73 D HA 0.141 4.840 4.640 0.098 0.000 0.241 73 D C -1.833 174.470 176.300 0.006 0.000 1.183 73 D CA -2.396 51.615 54.000 0.019 0.000 0.859 73 D CB 1.532 42.342 40.800 0.017 0.000 1.067 73 D HN 0.034 nan 8.370 nan 0.000 0.484 74 P HA -0.068 nan 4.420 nan 0.000 0.228 74 P C 0.468 177.766 177.300 -0.003 0.000 1.151 74 P CA 1.014 64.115 63.100 0.001 0.000 0.770 74 P CB 0.289 31.992 31.700 0.005 0.000 0.786 75 K N -1.481 118.919 120.400 -0.001 0.000 2.393 75 K HA 0.228 4.606 4.320 0.098 0.000 0.193 75 K C 1.725 178.321 176.600 -0.007 0.000 1.026 75 K CA 0.476 56.760 56.287 -0.004 0.000 1.064 75 K CB 0.113 32.612 32.500 -0.002 0.000 0.833 75 K HN 0.039 nan 8.250 nan 0.000 0.521 76 A N 0.642 123.459 122.820 -0.005 0.000 2.035 76 A HA 0.095 4.474 4.320 0.098 0.000 0.208 76 A C 0.610 178.195 177.584 0.002 0.000 1.206 76 A CA -0.152 51.885 52.037 -0.001 0.000 0.773 76 A CB 0.080 19.079 19.000 -0.001 0.000 0.878 76 A HN 0.185 nan 8.150 nan 0.000 0.469 77 L N 1.946 123.162 121.223 -0.012 0.000 2.678 77 L HA 0.206 4.605 4.340 0.098 0.000 0.276 77 L C -0.891 175.965 176.870 -0.024 0.000 1.142 77 L CA 0.489 55.315 54.840 -0.025 0.000 0.961 77 L CB -0.488 41.550 42.059 -0.035 0.000 1.291 77 L HN 0.241 nan 8.230 nan 0.000 0.476 78 D N 4.814 125.205 120.400 -0.014 0.000 2.468 78 D HA 0.307 5.006 4.640 0.098 0.000 0.272 78 D C -1.083 175.192 176.300 -0.042 0.000 1.221 78 D CA -0.204 53.785 54.000 -0.018 0.000 0.860 78 D CB 0.205 41.011 40.800 0.009 0.000 1.190 78 D HN 0.405 nan 8.370 nan 0.000 0.509 79 L N 2.154 123.312 121.223 -0.109 0.000 2.334 79 L HA 0.648 5.047 4.340 0.098 0.000 0.272 79 L C -1.754 174.935 176.870 -0.301 0.000 1.020 79 L CA -1.914 52.795 54.840 -0.218 0.000 0.812 79 L CB 1.518 43.429 42.059 -0.246 0.000 1.264 79 L HN 0.163 nan 8.230 nan 0.000 0.439 80 P HA 0.136 nan 4.420 nan 0.000 0.272 80 P C -2.028 174.929 177.300 -0.571 0.000 1.240 80 P CA -1.043 61.717 63.100 -0.568 0.000 0.791 80 P CB 0.049 31.184 31.700 -0.942 0.000 0.978 81 P HA -0.144 nan 4.420 nan 0.000 0.222 81 P C 1.028 178.308 177.300 -0.034 0.000 1.147 81 P CA 1.566 64.596 63.100 -0.116 0.000 0.790 81 P CB -0.238 31.465 31.700 0.006 0.000 0.780 82 W N 0.111 121.442 121.300 0.052 0.000 2.800 82 W HA 0.456 5.175 4.660 0.098 0.000 0.249 82 W C 0.077 176.687 176.519 0.152 0.000 1.294 82 W CA -0.144 57.257 57.345 0.094 0.000 1.402 82 W CB -0.754 28.748 29.460 0.070 0.000 1.126 82 W HN -0.126 nan 8.180 nan 0.000 0.652 83 A N 1.875 124.561 122.820 -0.223 0.000 2.305 83 A HA 0.330 4.709 4.320 0.098 0.000 0.322 83 A C -0.437 177.138 177.584 -0.015 0.000 1.187 83 A CA -0.589 51.397 52.037 -0.085 0.000 0.825 83 A CB 0.878 19.554 19.000 -0.541 0.000 1.164 83 A HN 0.241 nan 8.150 nan 0.000 0.498 84 E N 2.384 122.651 120.200 0.111 0.000 2.052 84 E HA 0.400 4.809 4.350 0.098 0.000 0.283 84 E C 0.415 177.038 176.600 0.039 0.000 1.071 84 E CA -0.283 56.171 56.400 0.089 0.000 0.851 84 E CB 0.491 30.284 29.700 0.155 0.000 1.066 84 E HN 0.754 nan 8.360 nan 0.000 0.396 85 G N 4.563 113.357 108.800 -0.010 0.000 2.415 85 G HA2 0.484 4.503 3.960 0.098 0.000 0.269 85 G HA3 0.484 4.503 3.960 0.098 0.000 0.269 85 G C -0.394 174.485 174.900 -0.035 0.000 1.209 85 G CA -0.451 44.624 45.100 -0.041 0.000 0.835 85 G HN 0.592 nan 8.290 nan 0.000 0.534 86 I N 1.674 122.193 120.570 -0.085 0.000 2.512 86 I HA 0.185 4.414 4.170 0.098 0.000 0.287 86 I C -0.483 175.551 176.117 -0.137 0.000 1.069 86 I CA -0.540 60.692 61.300 -0.113 0.000 1.056 86 I CB 2.327 40.201 38.000 -0.211 0.000 1.229 86 I HN 0.168 nan 8.210 nan 0.000 0.429 87 L N 6.566 127.748 121.223 -0.070 0.000 2.312 87 L HA 0.689 5.088 4.340 0.098 0.000 0.287 87 L C 0.147 176.997 176.870 -0.034 0.000 1.091 87 L CA 0.116 54.929 54.840 -0.045 0.000 0.846 87 L CB 0.597 42.651 42.059 -0.009 0.000 1.219 87 L HN 0.789 nan 8.230 nan 0.000 0.439 88 A N 2.737 125.523 122.820 -0.056 0.000 2.586 88 A HA 0.343 4.721 4.320 0.098 0.000 0.291 88 A C -1.587 176.013 177.584 0.027 0.000 1.062 88 A CA -0.764 51.272 52.037 -0.003 0.000 0.666 88 A CB 1.295 20.293 19.000 -0.002 0.000 1.281 88 A HN 0.509 nan 8.150 nan 0.000 0.421 89 D N 0.601 121.070 120.400 0.115 0.000 2.393 89 D HA 0.296 4.994 4.640 0.098 0.000 0.232 89 D C 0.752 177.165 176.300 0.187 0.000 1.192 89 D CA -0.343 53.760 54.000 0.172 0.000 0.882 89 D CB -0.101 40.829 40.800 0.217 0.000 1.038 89 D HN 0.419 nan 8.370 nan 0.000 0.499 90 F N 4.112 124.051 119.950 -0.019 0.000 2.115 90 F HA -0.241 4.345 4.527 0.098 0.000 0.300 90 F C 1.520 177.376 175.800 0.093 0.000 1.092 90 F CA 1.573 59.564 58.000 -0.016 0.000 1.245 90 F CB -0.123 38.800 39.000 -0.128 0.000 0.995 90 F HN 0.469 nan 8.300 nan 0.000 0.481 91 L N -0.488 120.632 121.223 -0.172 0.000 2.191 91 L HA -0.204 4.194 4.340 0.098 0.000 0.212 91 L C 1.912 178.845 176.870 0.105 0.000 1.103 91 L CA 1.027 55.777 54.840 -0.150 0.000 0.769 91 L CB -0.481 41.376 42.059 -0.337 0.000 0.908 91 L HN 0.284 nan 8.230 nan 0.000 0.438 92 L N -1.496 119.817 121.223 0.150 0.000 2.858 92 L HA 0.082 4.480 4.340 0.098 0.000 0.251 92 L C 0.518 177.469 176.870 0.134 0.000 1.149 92 L CA -0.522 54.399 54.840 0.134 0.000 0.955 92 L CB 0.159 42.332 42.059 0.189 0.000 1.289 92 L HN 0.317 nan 8.230 nan 0.000 0.542 93 W N 2.012 123.267 121.300 -0.075 0.000 2.216 93 W HA 0.317 5.036 4.660 0.098 0.000 0.326 93 W C -0.818 175.661 176.519 -0.068 0.000 1.319 93 W CA -0.364 56.956 57.345 -0.042 0.000 1.213 93 W CB 0.715 30.182 29.460 0.012 0.000 1.171 93 W HN -0.036 nan 8.180 nan 0.000 0.557 94 E N 6.705 126.777 120.200 -0.213 0.000 2.256 94 E HA 0.355 4.764 4.350 0.098 0.000 0.243 94 E C -1.940 174.351 176.600 -0.515 0.000 0.925 94 E CA -1.876 54.278 56.400 -0.410 0.000 0.748 94 E CB 0.885 30.467 29.700 -0.196 0.000 1.206 94 E HN 0.232 nan 8.360 nan 0.000 0.428 95 P HA 0.214 nan 4.420 nan 0.000 0.277 95 P C 0.455 177.567 177.300 -0.313 0.000 1.271 95 P CA -0.448 62.222 63.100 -0.717 0.000 0.795 95 P CB 1.315 32.392 31.700 -1.038 0.000 1.101 96 G N -0.324 108.379 108.800 -0.162 0.000 2.986 96 G HA2 0.098 4.116 3.960 0.098 0.000 0.213 96 G HA3 0.098 4.116 3.960 0.098 0.000 0.213 96 G C -0.051 174.777 174.900 -0.120 0.000 1.156 96 G CA -0.068 44.964 45.100 -0.113 0.000 0.763 96 G HN 0.608 nan 8.290 nan 0.000 0.547 97 E N -0.126 119.982 120.200 -0.154 0.000 2.266 97 E HA 0.734 5.143 4.350 0.098 0.000 0.268 97 E C -0.244 176.179 176.600 -0.295 0.000 0.879 97 E CA -0.895 55.367 56.400 -0.230 0.000 0.762 97 E CB 1.657 31.181 29.700 -0.294 0.000 1.199 97 E HN 0.055 nan 8.360 nan 0.000 0.422 98 A N 2.027 124.704 122.820 -0.238 0.000 2.272 98 A HA 0.694 5.072 4.320 0.098 0.000 0.275 98 A C -0.955 176.443 177.584 -0.311 0.000 1.096 98 A CA -0.407 51.575 52.037 -0.091 0.000 0.822 98 A CB 0.158 19.143 19.000 -0.025 0.000 1.088 98 A HN 0.495 nan 8.150 nan 0.000 0.495 99 F N -1.279 118.697 119.950 0.044 0.000 2.598 99 F HA 0.402 4.987 4.527 0.098 0.000 0.327 99 F C 0.501 176.311 175.800 0.016 0.000 1.057 99 F CA -0.398 57.628 58.000 0.043 0.000 0.957 99 F CB 2.028 41.075 39.000 0.079 0.000 1.278 99 F HN 0.668 nan 8.300 nan 0.000 0.484 100 D N 0.180 120.678 120.400 0.163 0.000 2.262 100 D HA 0.136 4.834 4.640 0.098 0.000 0.212 100 D C -0.647 175.672 176.300 0.032 0.000 0.964 100 D CA 0.881 54.920 54.000 0.065 0.000 0.875 100 D CB 0.526 41.341 40.800 0.024 0.000 0.996 100 D HN 0.140 nan 8.370 nan 0.000 0.497 101 L N 0.387 121.619 121.223 0.016 0.000 2.455 101 L HA 0.506 4.904 4.340 0.098 0.000 0.264 101 L C -1.983 174.846 176.870 -0.070 0.000 0.968 101 L CA -0.627 54.160 54.840 -0.088 0.000 0.827 101 L CB 1.969 43.863 42.059 -0.275 0.000 1.317 101 L HN -0.144 nan 8.230 nan 0.000 0.407 102 I N 5.764 126.284 120.570 -0.084 0.000 2.478 102 I HA 0.458 4.686 4.170 0.098 0.000 0.287 102 I C -1.062 175.017 176.117 -0.063 0.000 1.042 102 I CA -0.476 60.779 61.300 -0.075 0.000 1.067 102 I CB 1.846 39.810 38.000 -0.059 0.000 1.233 102 I HN 0.472 nan 8.210 nan 0.000 0.431 103 L N 5.171 126.356 121.223 -0.064 0.000 2.354 103 L HA 0.988 5.387 4.340 0.098 0.000 0.269 103 L C 0.175 176.861 176.870 -0.307 0.000 1.005 103 L CA -0.447 54.296 54.840 -0.163 0.000 0.819 103 L CB 2.237 44.176 42.059 -0.200 0.000 1.311 103 L HN 0.809 nan 8.230 nan 0.000 0.423 104 G N 0.949 109.294 108.800 -0.758 0.000 2.321 104 G HA2 0.045 4.064 3.960 0.098 0.000 0.298 104 G HA3 0.045 4.064 3.960 0.098 0.000 0.298 104 G C -2.179 172.098 174.900 -1.038 0.000 1.385 104 G CA -0.795 43.709 45.100 -0.994 0.000 0.856 104 G HN 0.626 nan 8.290 nan 0.000 0.584 105 N N 1.349 119.623 118.700 -0.709 0.000 2.623 105 N HA 0.508 5.307 4.740 0.098 0.000 0.256 105 N C -2.451 172.667 175.510 -0.653 0.000 1.045 105 N CA -1.528 51.228 53.050 -0.489 0.000 0.863 105 N CB 2.186 40.595 38.487 -0.130 0.000 1.182 105 N HN 0.394 nan 8.380 nan 0.000 0.523 106 P HA 0.244 nan 4.420 nan 0.000 0.272 106 P C -2.800 174.098 177.300 -0.671 0.000 1.223 106 P CA -1.079 61.493 63.100 -0.879 0.000 0.784 106 P CB 0.412 31.674 31.700 -0.731 0.000 0.923 107 P HA 0.070 nan 4.420 nan 0.000 0.268 107 P C -0.835 176.375 177.300 -0.150 0.000 1.204 107 P CA 0.588 63.390 63.100 -0.497 0.000 0.768 107 P CB -0.096 31.363 31.700 -0.401 0.000 0.842 108 Y N 2.523 122.693 120.300 -0.217 0.000 2.335 108 Y HA 0.707 5.316 4.550 0.098 0.000 0.339 108 Y C 1.217 177.081 175.900 -0.060 0.000 0.987 108 Y CA -0.836 57.199 58.100 -0.109 0.000 1.140 108 Y CB 0.885 39.238 38.460 -0.178 0.000 1.173 108 Y HN 0.617 nan 8.280 nan 0.000 0.486 109 G N 1.624 110.510 108.800 0.144 0.000 2.320 109 G HA2 0.384 4.402 3.960 0.098 0.000 0.297 109 G HA3 0.384 4.402 3.960 0.098 0.000 0.297 109 G C -2.429 172.492 174.900 0.034 0.000 1.344 109 G CA -0.803 44.338 45.100 0.070 0.000 0.851 109 G HN 0.431 nan 8.290 nan 0.000 0.567 110 I N -0.130 120.458 120.570 0.030 0.000 2.569 110 I HA 0.701 4.929 4.170 0.098 0.000 0.296 110 I C 1.168 177.296 176.117 0.017 0.000 1.028 110 I CA -0.368 60.959 61.300 0.044 0.000 1.082 110 I CB 1.935 39.971 38.000 0.060 0.000 1.264 110 I HN 1.822 nan 8.210 nan 0.000 0.429 111 V N 6.734 126.694 119.914 0.077 0.000 3.078 111 V HA -0.164 4.014 4.120 0.098 0.000 0.168 111 V C 0.443 176.214 176.094 -0.538 0.000 0.466 111 V CA 1.761 64.025 62.300 -0.059 0.000 1.138 111 V CB -1.774 30.055 31.823 0.010 0.000 1.308 111 V HN 2.145 nan 8.190 nan 0.000 1.101 122 F N 2.832 122.779 119.950 -0.004 0.000 2.174 122 F HA -0.360 4.226 4.527 0.098 0.000 0.296 122 F C 2.663 178.452 175.800 -0.019 0.000 1.182 122 F CA 2.910 60.916 58.000 0.010 0.000 1.265 122 F CB -1.216 37.805 39.000 0.036 0.000 0.920 122 F HN 0.580 nan 8.300 nan 0.000 0.548 123 K N 0.523 121.052 120.400 0.215 0.000 2.152 123 K HA -0.068 4.311 4.320 0.098 0.000 0.206 123 K C 2.004 178.604 176.600 -0.001 0.000 1.048 123 K CA 1.603 57.939 56.287 0.082 0.000 0.933 123 K CB -0.646 31.896 32.500 0.071 0.000 0.721 123 K HN 0.216 nan 8.250 nan 0.000 0.447 124 A N 1.392 124.213 122.820 0.001 0.000 1.845 124 A HA -0.082 4.297 4.320 0.098 0.000 0.215 124 A C 2.416 179.925 177.584 -0.125 0.000 1.195 124 A CA 1.823 53.831 52.037 -0.049 0.000 0.616 124 A CB -0.869 18.115 19.000 -0.027 0.000 0.832 124 A HN 0.151 nan 8.150 nan 0.000 0.443 125 V N 0.490 120.311 119.914 -0.155 0.000 2.343 125 V HA -0.274 3.905 4.120 0.098 0.000 0.247 125 V C 2.494 178.241 176.094 -0.578 0.000 1.051 125 V CA 2.334 64.406 62.300 -0.380 0.000 1.036 125 V CB -0.860 30.737 31.823 -0.376 0.000 0.654 125 V HN 0.688 nan 8.190 nan 0.000 0.451 126 K N 0.155 120.362 120.400 -0.322 0.000 2.074 126 K HA -0.296 4.083 4.320 0.098 0.000 0.209 126 K C 1.868 178.281 176.600 -0.312 0.000 1.048 126 K CA 2.225 58.372 56.287 -0.233 0.000 0.926 126 K CB -0.288 32.185 32.500 -0.046 0.000 0.713 126 K HN 0.411 nan 8.250 nan 0.000 0.444 127 D N 0.321 120.577 120.400 -0.240 0.000 2.144 127 D HA -0.115 4.584 4.640 0.098 0.000 0.199 127 D C 1.848 178.010 176.300 -0.229 0.000 0.984 127 D CA 0.784 54.649 54.000 -0.225 0.000 0.834 127 D CB -0.014 40.696 40.800 -0.149 0.000 0.955 127 D HN 0.119 nan 8.370 nan 0.000 0.465 128 L N 0.026 121.110 121.223 -0.232 0.000 2.046 128 L HA -0.182 4.217 4.340 0.098 0.000 0.208 128 L C 2.164 178.990 176.870 -0.074 0.000 1.077 128 L CA 1.122 55.862 54.840 -0.167 0.000 0.747 128 L CB -0.710 41.247 42.059 -0.170 0.000 0.896 128 L HN 0.108 nan 8.230 nan 0.000 0.432 129 Y N 0.414 120.608 120.300 -0.178 0.000 2.114 129 Y HA -0.227 4.382 4.550 0.098 0.000 0.284 129 Y C 2.455 178.149 175.900 -0.344 0.000 1.143 129 Y CA 0.812 58.853 58.100 -0.097 0.000 1.135 129 Y CB -0.975 37.397 38.460 -0.147 0.000 0.980 129 Y HN 0.174 nan 8.280 nan 0.000 0.499 130 K N -0.083 119.965 120.400 -0.588 0.000 2.160 130 K HA -0.179 4.200 4.320 0.098 0.000 0.206 130 K C 1.741 178.161 176.600 -0.300 0.000 1.047 130 K CA 1.330 57.193 56.287 -0.708 0.000 0.930 130 K CB -0.003 32.102 32.500 -0.659 0.000 0.720 130 K HN 0.160 nan 8.250 nan 0.000 0.450 131 K N -0.399 119.866 120.400 -0.226 0.000 2.323 131 K HA 0.104 4.483 4.320 0.098 0.000 0.197 131 K C 1.828 178.308 176.600 -0.200 0.000 1.043 131 K CA 0.719 56.901 56.287 -0.175 0.000 0.997 131 K CB 0.234 32.644 32.500 -0.151 0.000 0.807 131 K HN 0.080 nan 8.250 nan 0.000 0.497 132 A N 0.549 123.202 122.820 -0.278 0.000 1.975 132 A HA 0.124 4.502 4.320 0.098 0.000 0.215 132 A C 0.270 177.426 177.584 -0.713 0.000 1.170 132 A CA 0.415 52.133 52.037 -0.532 0.000 0.656 132 A CB -0.116 18.448 19.000 -0.727 0.000 0.821 132 A HN 0.107 nan 8.150 nan 0.000 0.449 133 F N 0.296 120.227 119.950 -0.032 0.000 2.388 133 F HA 0.309 4.895 4.527 0.098 0.000 0.358 133 F C 1.565 177.336 175.800 -0.048 0.000 1.122 133 F CA -0.228 57.764 58.000 -0.013 0.000 1.056 133 F CB 1.578 40.669 39.000 0.152 0.000 1.155 133 F HN 0.126 nan 8.300 nan 0.000 0.461 134 S N -0.404 115.305 115.700 0.016 0.000 2.453 134 S HA -0.143 4.385 4.470 0.098 0.000 0.231 134 S C 1.593 176.144 174.600 -0.082 0.000 1.005 134 S CA 1.170 59.345 58.200 -0.041 0.000 0.949 134 S CB -0.764 62.406 63.200 -0.050 0.000 0.774 134 S HN 0.723 nan 8.310 nan 0.000 0.510 135 T N -3.439 111.026 114.554 -0.149 0.000 3.107 135 T HA 0.122 4.531 4.350 0.098 0.000 0.249 135 T C 0.208 174.535 174.700 -0.622 0.000 1.096 135 T CA -0.618 61.332 62.100 -0.250 0.000 1.012 135 T CB -0.469 68.267 68.868 -0.221 0.000 0.977 135 T HN 0.502 nan 8.240 nan 0.000 0.527 136 W N 3.210 124.068 121.300 -0.737 0.000 2.446 136 W HA 0.483 5.202 4.660 0.098 0.000 0.316 136 W C -0.243 175.878 176.519 -0.663 0.000 1.376 136 W CA -0.606 56.098 57.345 -1.068 0.000 1.300 136 W CB 0.207 29.423 29.460 -0.406 0.000 1.351 136 W HN 0.162 nan 8.180 nan 0.000 0.530 137 K N 4.431 124.482 120.400 -0.581 0.000 2.464 137 K HA 0.502 4.880 4.320 0.098 0.000 0.253 137 K C 0.515 177.053 176.600 -0.102 0.000 0.933 137 K CA 0.195 56.375 56.287 -0.179 0.000 0.801 137 K CB 1.398 33.784 32.500 -0.189 0.000 1.271 137 K HN 0.684 nan 8.250 nan 0.000 0.430 138 G N 3.321 112.127 108.800 0.010 0.000 2.564 138 G HA2 -0.362 3.656 3.960 0.098 0.000 0.273 138 G HA3 -0.362 3.656 3.960 0.098 0.000 0.273 138 G C 0.436 175.403 174.900 0.112 0.000 1.242 138 G CA 0.511 45.624 45.100 0.022 0.000 0.951 138 G HN 0.743 nan 8.290 nan 0.000 0.564 139 K N 0.031 120.469 120.400 0.064 0.000 2.366 139 K HA 0.017 4.395 4.320 0.098 0.000 0.198 139 K C 1.425 178.044 176.600 0.033 0.000 1.044 139 K CA 1.605 57.971 56.287 0.131 0.000 0.973 139 K CB -0.131 32.416 32.500 0.078 0.000 0.767 139 K HN 1.392 nan 8.250 nan 0.000 0.475 140 Y N 1.207 121.260 120.300 -0.413 0.000 2.896 140 Y HA -0.369 4.239 4.550 0.097 0.000 0.466 140 Y C -0.191 175.362 175.900 -0.579 0.000 1.196 140 Y CA 1.248 58.864 58.100 -0.807 0.000 2.514 140 Y CB -1.203 36.392 38.460 -1.441 0.000 1.231 140 Y HN 0.567 nan 8.280 nan 0.000 0.632 141 N N -0.620 117.502 118.700 -0.964 0.000 3.217 141 N HA 0.135 4.934 4.740 0.098 0.000 0.236 141 N C -0.118 174.967 175.510 -0.708 0.000 1.136 141 N CA 0.073 52.768 53.050 -0.592 0.000 0.997 141 N CB 0.756 39.026 38.487 -0.362 0.000 1.658 141 N HN 0.517 nan 8.380 nan 0.000 0.527 142 L N 3.187 124.238 121.223 -0.286 0.000 2.079 142 L HA -0.135 4.264 4.340 0.098 0.000 0.210 142 L C 2.289 179.134 176.870 -0.041 0.000 1.081 142 L CA 1.993 56.766 54.840 -0.111 0.000 0.752 142 L CB -1.051 41.047 42.059 0.064 0.000 0.896 142 L HN 0.763 nan 8.230 nan 0.000 0.433 143 Y N -2.005 118.214 120.300 -0.135 0.000 2.333 143 Y HA 0.021 4.629 4.550 0.097 0.000 0.290 143 Y C 2.125 177.941 175.900 -0.140 0.000 1.144 143 Y CA 1.043 59.076 58.100 -0.112 0.000 1.228 143 Y CB -1.456 36.919 38.460 -0.143 0.000 0.985 143 Y HN 0.020 nan 8.280 nan 0.000 0.542 144 G N 0.589 108.921 108.800 -0.780 0.000 2.408 144 G HA2 -0.150 3.869 3.960 0.098 0.000 0.217 144 G HA3 -0.150 3.869 3.960 0.098 0.000 0.217 144 G C 1.822 176.571 174.900 -0.252 0.000 1.150 144 G CA 0.980 45.687 45.100 -0.656 0.000 0.776 144 G HN 0.653 nan 8.290 nan 0.000 0.542 145 A N 0.402 123.037 122.820 -0.309 0.000 1.898 145 A HA 0.139 4.517 4.320 0.098 0.000 0.216 145 A C 2.152 179.503 177.584 -0.388 0.000 1.181 145 A CA 1.220 52.940 52.037 -0.529 0.000 0.620 145 A CB -0.554 17.964 19.000 -0.803 0.000 0.819 145 A HN 0.268 nan 8.150 nan 0.000 0.442 146 F N -0.118 119.733 119.950 -0.164 0.000 2.134 146 F HA -0.135 4.451 4.527 0.098 0.000 0.299 146 F C 2.151 178.109 175.800 0.263 0.000 1.097 146 F CA 1.447 59.557 58.000 0.182 0.000 1.264 146 F CB -0.378 38.733 39.000 0.184 0.000 1.001 146 F HN 0.117 nan 8.300 nan 0.000 0.479 147 L N -0.238 121.161 121.223 0.294 0.000 2.012 147 L HA -0.261 4.138 4.340 0.098 0.000 0.210 147 L C 2.550 179.419 176.870 -0.002 0.000 1.073 147 L CA 1.864 56.747 54.840 0.073 0.000 0.748 147 L CB -0.555 41.469 42.059 -0.059 0.000 0.891 147 L HN 0.185 nan 8.230 nan 0.000 0.431 148 E N 0.104 120.267 120.200 -0.063 0.000 2.051 148 E HA -0.310 4.098 4.350 0.098 0.000 0.192 148 E C 2.150 178.785 176.600 0.058 0.000 0.991 148 E CA 1.434 57.747 56.400 -0.145 0.000 0.799 148 E CB 0.108 29.596 29.700 -0.353 0.000 0.748 148 E HN 0.126 nan 8.360 nan 0.000 0.449 149 K N 0.889 121.347 120.400 0.097 0.000 2.026 149 K HA -0.108 4.271 4.320 0.098 0.000 0.208 149 K C 1.826 178.518 176.600 0.153 0.000 1.048 149 K CA 1.678 58.024 56.287 0.098 0.000 0.929 149 K CB -0.690 31.741 32.500 -0.114 0.000 0.713 149 K HN 0.193 nan 8.250 nan 0.000 0.439 150 A N 0.168 123.167 122.820 0.299 0.000 1.883 150 A HA -0.145 4.233 4.320 0.098 0.000 0.217 150 A C 2.360 180.016 177.584 0.120 0.000 1.186 150 A CA 2.114 54.312 52.037 0.269 0.000 0.624 150 A CB -0.947 18.069 19.000 0.027 0.000 0.822 150 A HN 0.142 nan 8.150 nan 0.000 0.444 151 V N -0.040 119.913 119.914 0.064 0.000 2.407 151 V HA -0.255 3.923 4.120 0.098 0.000 0.248 151 V C 2.546 178.737 176.094 0.162 0.000 1.055 151 V CA 2.192 64.532 62.300 0.066 0.000 1.049 151 V CB -0.845 30.960 31.823 -0.029 0.000 0.662 151 V HN 0.522 nan 8.190 nan 0.000 0.455 152 R N -0.545 120.068 120.500 0.188 0.000 2.189 152 R HA 0.083 4.482 4.340 0.098 0.000 0.218 152 R C 1.906 178.269 176.300 0.104 0.000 1.074 152 R CA 0.782 56.971 56.100 0.148 0.000 0.991 152 R CB -0.135 30.239 30.300 0.123 0.000 0.883 152 R HN 0.427 nan 8.270 nan 0.000 0.457 153 L N 0.591 121.895 121.223 0.135 0.000 2.592 153 L HA 0.102 4.500 4.340 0.098 0.000 0.227 153 L C 0.023 177.044 176.870 0.250 0.000 1.127 153 L CA -0.306 54.645 54.840 0.185 0.000 0.884 153 L CB 0.188 42.392 42.059 0.241 0.000 1.065 153 L HN 0.050 nan 8.230 nan 0.000 0.457 154 L N 1.301 122.640 121.223 0.193 0.000 2.371 154 L HA 0.160 4.559 4.340 0.098 0.000 0.272 154 L C 0.487 177.433 176.870 0.126 0.000 1.124 154 L CA 0.109 55.057 54.840 0.180 0.000 0.816 154 L CB 1.013 43.181 42.059 0.181 0.000 1.129 154 L HN 0.115 nan 8.230 nan 0.000 0.448 155 K N 3.866 124.324 120.400 0.096 0.000 2.098 155 K HA 0.550 4.929 4.320 0.098 0.000 0.257 155 K C -2.533 174.090 176.600 0.038 0.000 0.999 155 K CA -1.804 54.512 56.287 0.047 0.000 0.924 155 K CB 0.178 32.688 32.500 0.016 0.000 1.028 155 K HN 0.260 nan 8.250 nan 0.000 0.466 156 P HA -0.054 nan 4.420 nan 0.000 0.261 156 P C 0.459 177.757 177.300 -0.004 0.000 1.183 156 P CA 1.454 64.558 63.100 0.007 0.000 0.761 156 P CB 0.456 32.156 31.700 0.001 0.000 0.785 157 G N 2.124 110.911 108.800 -0.023 0.000 2.217 157 G HA2 -0.182 3.837 3.960 0.098 0.000 0.246 157 G HA3 -0.182 3.837 3.960 0.098 0.000 0.246 157 G C 0.696 175.576 174.900 -0.033 0.000 0.990 157 G CA -0.187 44.892 45.100 -0.036 0.000 0.627 157 G HN 0.883 nan 8.290 nan 0.000 0.522 158 G N -0.876 107.920 108.800 -0.006 0.000 2.690 158 G HA2 0.533 4.552 3.960 0.098 0.000 0.239 158 G HA3 0.533 4.552 3.960 0.098 0.000 0.239 158 G C -0.164 174.728 174.900 -0.012 0.000 1.233 158 G CA 0.593 45.701 45.100 0.013 0.000 0.847 158 G HN 1.145 nan 8.290 nan 0.000 0.588 159 V N 1.051 120.961 119.914 -0.007 0.000 2.709 159 V HA 0.541 4.720 4.120 0.098 0.000 0.308 159 V C -0.350 175.734 176.094 -0.016 0.000 1.062 159 V CA -0.662 61.624 62.300 -0.023 0.000 0.901 159 V CB 1.431 33.222 31.823 -0.053 0.000 1.003 159 V HN 0.891 nan 8.190 nan 0.000 0.425 160 L N 3.954 125.180 121.223 0.005 0.000 2.362 160 L HA 1.003 5.402 4.340 0.098 0.000 0.271 160 L C -0.810 176.001 176.870 -0.098 0.000 1.002 160 L CA -0.689 54.087 54.840 -0.107 0.000 0.818 160 L CB 2.107 44.016 42.059 -0.249 0.000 1.298 160 L HN 0.303 nan 8.230 nan 0.000 0.420 161 V N 3.374 123.231 119.914 -0.094 0.000 2.447 161 V HA 0.611 4.789 4.120 0.098 0.000 0.292 161 V C -0.904 175.285 176.094 0.158 0.000 1.021 161 V CA -0.106 62.183 62.300 -0.018 0.000 0.850 161 V CB 1.071 32.851 31.823 -0.072 0.000 1.005 161 V HN 0.639 nan 8.190 nan 0.000 0.426 162 F N 2.970 122.848 119.950 -0.119 0.000 2.593 162 F HA 0.767 5.353 4.527 0.098 0.000 0.320 162 F C -0.065 175.693 175.800 -0.069 0.000 1.060 162 F CA -1.489 56.423 58.000 -0.147 0.000 0.940 162 F CB 2.465 41.397 39.000 -0.114 0.000 1.268 162 F HN 0.213 nan 8.300 nan 0.000 0.475 163 V N 3.216 123.166 119.914 0.060 0.000 2.459 163 V HA 0.815 4.994 4.120 0.098 0.000 0.295 163 V C -0.464 175.674 176.094 0.074 0.000 1.029 163 V CA -0.830 61.542 62.300 0.120 0.000 0.874 163 V CB 1.284 33.253 31.823 0.244 0.000 0.985 163 V HN 0.630 nan 8.190 nan 0.000 0.438 164 V N 2.375 122.270 119.914 -0.032 0.000 3.232 164 V HA 0.733 4.911 4.120 0.098 0.000 0.303 164 V C -3.110 172.653 176.094 -0.551 0.000 1.311 164 V CA -2.747 59.287 62.300 -0.443 0.000 1.061 164 V CB 2.126 33.646 31.823 -0.506 0.000 1.085 164 V HN 0.587 nan 8.190 nan 0.000 0.447 165 P HA 0.373 nan 4.420 nan 0.000 0.272 165 P C 0.358 177.467 177.300 -0.320 0.000 1.230 165 P CA 0.461 63.182 63.100 -0.632 0.000 0.788 165 P CB 0.937 32.188 31.700 -0.749 0.000 0.949 166 A N 1.251 123.935 122.820 -0.227 0.000 2.238 166 A HA -0.043 4.335 4.320 0.098 0.000 0.208 166 A C 1.773 179.131 177.584 -0.377 0.000 1.177 166 A CA 1.251 53.084 52.037 -0.340 0.000 0.804 166 A CB -1.513 17.314 19.000 -0.288 0.000 0.823 166 A HN 0.616 nan 8.150 nan 0.000 0.482 167 T N -1.984 112.463 114.554 -0.177 0.000 2.803 167 T HA -0.230 4.179 4.350 0.098 0.000 0.269 167 T C 1.763 176.371 174.700 -0.152 0.000 1.052 167 T CA 1.284 63.339 62.100 -0.076 0.000 1.136 167 T CB -0.798 68.109 68.868 0.064 0.000 0.864 167 T HN 0.868 nan 8.240 nan 0.000 0.467 168 W N 1.797 122.819 121.300 -0.464 0.000 2.721 168 W HA 0.149 4.868 4.660 0.098 0.000 0.245 168 W C 1.152 177.623 176.519 -0.081 0.000 1.276 168 W CA -0.200 56.836 57.345 -0.514 0.000 1.342 168 W CB -0.937 28.138 29.460 -0.642 0.000 1.135 168 W HN 0.269 nan 8.180 nan 0.000 0.654 169 L N 1.396 122.136 121.223 -0.805 0.000 2.109 169 L HA -0.150 4.248 4.340 0.098 0.000 0.207 169 L C 2.479 179.240 176.870 -0.181 0.000 1.086 169 L CA 1.676 56.064 54.840 -0.753 0.000 0.760 169 L CB -0.691 40.807 42.059 -0.934 0.000 0.910 169 L HN 0.007 nan 8.230 nan 0.000 0.437 170 V N -4.689 115.211 119.914 -0.023 0.000 3.484 170 V HA 0.207 4.386 4.120 0.098 0.000 0.252 170 V C 1.093 177.275 176.094 0.147 0.000 1.282 170 V CA -0.369 61.996 62.300 0.108 0.000 1.104 170 V CB -0.017 31.891 31.823 0.142 0.000 0.868 170 V HN 0.026 nan 8.190 nan 0.000 0.457 171 L N 2.959 124.312 121.223 0.217 0.000 2.485 171 L HA 0.156 4.554 4.340 0.098 0.000 0.275 171 L C 2.253 179.284 176.870 0.270 0.000 1.207 171 L CA 0.253 55.260 54.840 0.279 0.000 0.855 171 L CB 0.814 43.132 42.059 0.432 0.000 1.114 171 L HN 0.472 nan 8.230 nan 0.000 0.485 172 E N 1.556 121.849 120.200 0.156 0.000 2.085 172 E HA -0.268 4.141 4.350 0.098 0.000 0.194 172 E C 0.895 177.523 176.600 0.046 0.000 0.994 172 E CA 1.708 58.168 56.400 0.099 0.000 0.801 172 E CB -0.295 29.443 29.700 0.064 0.000 0.743 172 E HN 0.616 nan 8.360 nan 0.000 0.453 173 D N -0.187 120.176 120.400 -0.062 0.000 2.351 173 D HA -0.072 4.627 4.640 0.098 0.000 0.216 173 D C 0.688 176.789 176.300 -0.332 0.000 0.968 173 D CA 0.623 54.465 54.000 -0.262 0.000 0.899 173 D CB -0.310 40.209 40.800 -0.468 0.000 0.907 173 D HN 0.259 nan 8.370 nan 0.000 0.514 174 F N -0.360 119.690 119.950 0.166 0.000 2.641 174 F HA 0.374 4.959 4.527 0.097 0.000 0.302 174 F C 1.971 177.898 175.800 0.212 0.000 1.098 174 F CA -0.455 57.682 58.000 0.228 0.000 1.318 174 F CB -0.160 38.994 39.000 0.257 0.000 1.035 174 F HN -0.143 nan 8.300 nan 0.000 0.551 175 A N 0.459 123.427 122.820 0.247 0.000 1.908 175 A HA -0.141 4.237 4.320 0.098 0.000 0.218 175 A C 2.169 179.842 177.584 0.148 0.000 1.181 175 A CA 1.571 53.718 52.037 0.183 0.000 0.627 175 A CB -0.758 18.306 19.000 0.108 0.000 0.818 175 A HN 0.423 nan 8.150 nan 0.000 0.445 176 L N -1.174 120.112 121.223 0.105 0.000 2.156 176 L HA -0.106 4.293 4.340 0.098 0.000 0.208 176 L C 2.499 179.449 176.870 0.132 0.000 1.095 176 L CA 0.797 55.681 54.840 0.073 0.000 0.770 176 L CB -0.483 41.570 42.059 -0.010 0.000 0.914 176 L HN 0.453 nan 8.230 nan 0.000 0.439 177 L N 0.069 121.413 121.223 0.200 0.000 2.046 177 L HA -0.179 4.219 4.340 0.098 0.000 0.208 177 L C 2.688 179.731 176.870 0.289 0.000 1.077 177 L CA 1.699 56.682 54.840 0.237 0.000 0.747 177 L CB -0.513 41.740 42.059 0.324 0.000 0.896 177 L HN 0.074 nan 8.230 nan 0.000 0.432 178 R N -0.424 120.280 120.500 0.339 0.000 2.081 178 R HA -0.155 4.243 4.340 0.098 0.000 0.235 178 R C 2.150 178.460 176.300 0.017 0.000 1.131 178 R CA 1.860 58.169 56.100 0.347 0.000 0.960 178 R CB -0.288 30.257 30.300 0.407 0.000 0.856 178 R HN 0.563 nan 8.270 nan 0.000 0.436 179 E N -0.199 120.009 120.200 0.013 0.000 2.077 179 E HA -0.216 4.193 4.350 0.098 0.000 0.193 179 E C 1.750 178.355 176.600 0.009 0.000 0.989 179 E CA 1.108 57.462 56.400 -0.075 0.000 0.800 179 E CB -0.243 29.451 29.700 -0.010 0.000 0.746 179 E HN 0.229 nan 8.360 nan 0.000 0.452 180 F N 1.796 121.723 119.950 -0.037 0.000 2.043 180 F HA -0.272 4.313 4.527 0.098 0.000 0.297 180 F C 2.017 177.813 175.800 -0.008 0.000 1.121 180 F CA 1.274 59.262 58.000 -0.019 0.000 1.199 180 F CB -0.273 38.718 39.000 -0.015 0.000 0.968 180 F HN -0.057 nan 8.300 nan 0.000 0.478 181 L N 0.747 122.025 121.223 0.092 0.000 2.012 181 L HA -0.183 4.216 4.340 0.098 0.000 0.210 181 L C 2.780 179.766 176.870 0.193 0.000 1.073 181 L CA 2.042 56.913 54.840 0.052 0.000 0.748 181 L CB -1.964 40.248 42.059 0.255 0.000 0.891 181 L HN 0.315 nan 8.230 nan 0.000 0.431 182 A N -0.317 122.520 122.820 0.027 0.000 1.940 182 A HA -0.246 4.132 4.320 0.098 0.000 0.219 182 A C 2.464 180.057 177.584 0.015 0.000 1.176 182 A CA 1.952 53.955 52.037 -0.056 0.000 0.631 182 A CB -0.552 18.048 19.000 -0.666 0.000 0.814 182 A HN 0.531 nan 8.150 nan 0.000 0.446 183 R N -1.159 119.309 120.500 -0.054 0.000 2.210 183 R HA 0.050 4.448 4.340 0.098 0.000 0.203 183 R C 1.025 177.297 176.300 -0.047 0.000 1.010 183 R CA 1.046 57.119 56.100 -0.045 0.000 1.008 183 R CB -0.055 30.209 30.300 -0.059 0.000 0.923 183 R HN 0.328 nan 8.270 nan 0.000 0.469 184 E N 0.450 120.599 120.200 -0.084 0.000 2.318 184 E HA 0.179 4.588 4.350 0.098 0.000 0.193 184 E C 0.625 177.334 176.600 0.182 0.000 0.998 184 E CA 0.916 57.291 56.400 -0.042 0.000 0.859 184 E CB 1.185 30.682 29.700 -0.338 0.000 0.812 184 E HN 0.534 nan 8.360 nan 0.000 0.492 185 G N 0.384 109.327 108.800 0.239 0.000 2.428 185 G HA2 0.202 4.220 3.960 0.098 0.000 0.305 185 G HA3 0.202 4.220 3.960 0.098 0.000 0.305 185 G C -1.482 173.404 174.900 -0.022 0.000 1.260 185 G CA -0.845 44.211 45.100 -0.072 0.000 0.853 185 G HN -0.044 nan 8.290 nan 0.000 0.480 186 K N 0.149 120.402 120.400 -0.245 0.000 2.183 186 K HA 0.653 5.032 4.320 0.098 0.000 0.274 186 K C -0.969 175.626 176.600 -0.008 0.000 1.009 186 K CA -0.220 56.036 56.287 -0.051 0.000 0.888 186 K CB 1.161 33.618 32.500 -0.072 0.000 1.078 186 K HN 0.408 nan 8.250 nan 0.000 0.459 187 T N 1.939 116.601 114.554 0.181 0.000 2.824 187 T HA 0.294 4.703 4.350 0.098 0.000 0.282 187 T C -1.039 173.737 174.700 0.127 0.000 0.993 187 T CA -0.611 61.630 62.100 0.236 0.000 0.967 187 T CB 1.603 70.684 68.868 0.355 0.000 0.960 187 T HN 0.418 nan 8.240 nan 0.000 0.441 188 S N 1.956 117.747 115.700 0.151 0.000 2.519 188 S HA 0.613 5.142 4.470 0.098 0.000 0.309 188 S C -0.526 174.125 174.600 0.085 0.000 1.100 188 S CA -0.634 57.635 58.200 0.114 0.000 1.059 188 S CB 1.148 64.425 63.200 0.128 0.000 1.008 188 S HN 0.504 nan 8.310 nan 0.000 0.478 189 V N 4.717 124.640 119.914 0.015 0.000 2.378 189 V HA 0.409 4.587 4.120 0.098 0.000 0.288 189 V C -1.472 174.638 176.094 0.026 0.000 1.016 189 V CA -0.627 61.717 62.300 0.072 0.000 0.840 189 V CB 0.783 32.599 31.823 -0.010 0.000 0.994 189 V HN 0.831 nan 8.190 nan 0.000 0.431 190 Y N 4.155 124.590 120.300 0.225 0.000 2.369 190 Y HA 0.402 5.011 4.550 0.098 0.000 0.337 190 Y C -0.152 175.866 175.900 0.197 0.000 0.961 190 Y CA -0.839 57.421 58.100 0.267 0.000 1.186 190 Y CB 0.907 39.525 38.460 0.263 0.000 1.139 190 Y HN 0.669 nan 8.280 nan 0.000 0.494 191 Y N 4.438 124.897 120.300 0.264 0.000 2.496 191 Y HA 0.191 4.800 4.550 0.098 0.000 0.334 191 Y C 0.057 175.976 175.900 0.033 0.000 1.080 191 Y CA -0.021 58.176 58.100 0.162 0.000 1.355 191 Y CB 0.477 39.108 38.460 0.285 0.000 1.193 191 Y HN 0.723 nan 8.280 nan 0.000 0.523 192 L N 4.988 125.815 121.223 -0.661 0.000 2.433 192 L HA 0.384 4.783 4.340 0.098 0.000 0.200 192 L C 1.388 177.787 176.870 -0.786 0.000 1.059 192 L CA 0.553 54.989 54.840 -0.672 0.000 0.835 192 L CB -0.473 41.208 42.059 -0.630 0.000 1.076 192 L HN 0.968 nan 8.230 nan 0.000 0.481 193 G N 0.675 108.895 108.800 -0.967 0.000 2.445 193 G HA2 -0.200 3.819 3.960 0.098 0.000 0.212 193 G HA3 -0.200 3.819 3.960 0.098 0.000 0.212 193 G C -0.536 174.230 174.900 -0.224 0.000 1.217 193 G CA -0.562 44.175 45.100 -0.605 0.000 1.002 193 G HN 0.234 nan 8.290 nan 0.000 0.574 194 E N 1.293 121.443 120.200 -0.084 0.000 1.964 194 E HA 0.334 4.743 4.350 0.098 0.000 0.264 194 E C 1.513 178.092 176.600 -0.036 0.000 1.120 194 E CA 0.246 56.642 56.400 -0.008 0.000 1.061 194 E CB 0.824 30.544 29.700 0.034 0.000 1.190 194 E HN 0.874 nan 8.360 nan 0.000 0.459 195 V N -1.124 118.708 119.914 -0.136 0.000 3.354 195 V HA 0.156 4.335 4.120 0.098 0.000 0.258 195 V C 0.640 176.584 176.094 -0.249 0.000 1.159 195 V CA 0.275 62.450 62.300 -0.208 0.000 1.125 195 V CB -0.489 31.144 31.823 -0.317 0.000 0.774 195 V HN 0.153 nan 8.190 nan 0.000 0.464 196 F N 1.042 121.004 119.950 0.020 0.000 2.378 196 F HA 0.444 5.029 4.527 0.097 0.000 0.319 196 F C -0.690 175.118 175.800 0.013 0.000 1.155 196 F CA -1.940 56.072 58.000 0.021 0.000 1.157 196 F CB -0.063 38.954 39.000 0.027 0.000 1.252 196 F HN -0.132 nan 8.300 nan 0.000 0.550 197 P HA -0.197 nan 4.420 nan 0.000 0.216 197 P C -0.175 177.184 177.300 0.099 0.000 1.153 197 P CA 1.243 64.411 63.100 0.113 0.000 0.858 197 P CB 0.096 31.849 31.700 0.089 0.000 0.789 198 Q N 0.046 119.914 119.800 0.113 0.000 2.307 198 Q HA 0.030 4.429 4.340 0.098 0.000 0.261 198 Q C 0.476 176.535 176.000 0.098 0.000 1.051 198 Q CA -0.159 55.690 55.803 0.077 0.000 0.911 198 Q CB 0.426 29.192 28.738 0.047 0.000 1.227 198 Q HN -0.224 nan 8.270 nan 0.000 0.418 199 K N 2.275 122.717 120.400 0.069 0.000 2.555 199 K HA -0.035 4.344 4.320 0.098 0.000 0.193 199 K C 0.308 176.941 176.600 0.054 0.000 1.032 199 K CA 0.617 56.941 56.287 0.062 0.000 1.004 199 K CB 0.307 32.832 32.500 0.042 0.000 0.804 199 K HN 0.221 nan 8.250 nan 0.000 0.496 200 K N -0.274 120.156 120.400 0.050 0.000 2.493 200 K HA 0.193 4.571 4.320 0.098 0.000 0.207 200 K C -1.030 175.593 176.600 0.037 0.000 1.033 200 K CA -0.064 56.243 56.287 0.034 0.000 1.161 200 K CB 0.619 33.129 32.500 0.017 0.000 0.873 200 K HN -0.236 nan 8.250 nan 0.000 0.491 201 V N 0.234 120.186 119.914 0.064 0.000 2.444 201 V HA 0.349 4.527 4.120 0.098 0.000 0.294 201 V C -0.264 175.879 176.094 0.082 0.000 1.022 201 V CA -1.096 61.237 62.300 0.056 0.000 0.850 201 V CB 1.701 33.559 31.823 0.058 0.000 0.992 201 V HN -0.001 nan 8.190 nan 0.000 0.426 202 S N 3.430 119.158 115.700 0.047 0.000 2.475 202 S HA 0.761 5.290 4.470 0.098 0.000 0.281 202 S C 0.171 174.760 174.600 -0.017 0.000 1.198 202 S CA -0.103 58.125 58.200 0.046 0.000 1.063 202 S CB 0.807 64.100 63.200 0.157 0.000 0.972 202 S HN 1.096 nan 8.310 nan 0.000 0.486 203 A N 3.979 126.764 122.820 -0.058 0.000 2.282 203 A HA 0.860 5.239 4.320 0.098 0.000 0.319 203 A C -0.705 176.789 177.584 -0.150 0.000 1.121 203 A CA -0.622 51.384 52.037 -0.051 0.000 0.836 203 A CB 1.227 20.276 19.000 0.081 0.000 1.146 203 A HN 0.774 nan 8.150 nan 0.000 0.494 204 V N 1.054 120.932 119.914 -0.060 0.000 2.851 204 V HA 0.432 4.611 4.120 0.098 0.000 0.307 204 V C -1.015 175.142 176.094 0.105 0.000 1.129 204 V CA -0.422 61.884 62.300 0.010 0.000 0.932 204 V CB 2.289 34.125 31.823 0.021 0.000 1.024 204 V HN 0.743 nan 8.190 nan 0.000 0.426 205 V N 6.517 126.538 119.914 0.177 0.000 2.394 205 V HA 0.515 4.694 4.120 0.098 0.000 0.282 205 V C -0.055 176.225 176.094 0.310 0.000 1.031 205 V CA -0.450 61.977 62.300 0.212 0.000 0.881 205 V CB 1.614 33.556 31.823 0.198 0.000 0.982 205 V HN 0.692 nan 8.190 nan 0.000 0.451 206 I N 6.046 126.766 120.570 0.251 0.000 2.354 206 I HA 0.569 4.798 4.170 0.098 0.000 0.292 206 I C -0.113 176.120 176.117 0.194 0.000 0.989 206 I CA -0.650 60.805 61.300 0.257 0.000 1.188 206 I CB 0.803 38.921 38.000 0.196 0.000 1.342 206 I HN 0.647 nan 8.210 nan 0.000 0.457 207 R N 7.648 128.289 120.500 0.235 0.000 2.288 207 R HA 0.346 4.745 4.340 0.098 0.000 0.326 207 R C -1.973 174.438 176.300 0.185 0.000 0.959 207 R CA -0.555 55.642 56.100 0.161 0.000 0.834 207 R CB 1.067 31.472 30.300 0.175 0.000 1.157 207 R HN 0.648 nan 8.270 nan 0.000 0.470 208 F N 3.385 123.331 119.950 -0.008 0.000 2.458 208 F HA 0.309 4.895 4.527 0.098 0.000 0.336 208 F C -0.776 175.015 175.800 -0.016 0.000 1.114 208 F CA -0.561 57.436 58.000 -0.004 0.000 0.987 208 F CB 1.783 40.759 39.000 -0.039 0.000 1.130 208 F HN 0.463 nan 8.300 nan 0.000 0.458 209 Q N 5.962 125.305 119.800 -0.761 0.000 2.341 209 Q HA 0.239 4.638 4.340 0.098 0.000 0.268 209 Q C -0.600 174.864 176.000 -0.894 0.000 1.013 209 Q CA -0.745 54.715 55.803 -0.571 0.000 0.798 209 Q CB 1.408 29.980 28.738 -0.277 0.000 1.253 209 Q HN 0.742 nan 8.270 nan 0.000 0.457 210 K N 2.477 122.533 120.400 -0.572 0.000 2.978 210 K HA 0.070 4.448 4.320 0.098 0.000 0.261 210 K C -0.869 175.619 176.600 -0.186 0.000 1.181 210 K CA 0.173 56.274 56.287 -0.310 0.000 1.164 210 K CB -0.272 32.260 32.500 0.053 0.000 1.331 210 K HN 0.382 nan 8.250 nan 0.000 0.266 211 S N 1.022 116.577 115.700 -0.242 0.000 2.381 211 S HA 0.256 4.785 4.470 0.098 0.000 0.193 211 S C -0.156 174.374 174.600 -0.115 0.000 1.287 211 S CA -0.559 57.565 58.200 -0.126 0.000 1.199 211 S CB 0.614 63.751 63.200 -0.104 0.000 1.214 211 S HN 0.618 nan 8.310 nan 0.000 0.444 212 G N 3.219 111.977 108.800 -0.070 0.000 2.281 212 G HA2 0.210 4.229 3.960 0.098 0.000 0.236 212 G HA3 0.210 4.229 3.960 0.098 0.000 0.236 212 G C -0.099 174.798 174.900 -0.004 0.000 1.053 212 G CA 0.788 45.874 45.100 -0.023 0.000 0.874 212 G HN 0.821 nan 8.290 nan 0.000 0.450 213 K N 0.482 120.904 120.400 0.036 0.000 2.441 213 K HA 0.506 4.885 4.320 0.098 0.000 0.288 213 K C 0.830 177.502 176.600 0.120 0.000 0.692 213 K CA -0.001 56.318 56.287 0.054 0.000 0.566 213 K CB -0.514 32.001 32.500 0.024 0.000 1.286 213 K HN 0.817 nan 8.250 nan 0.000 0.371 214 G N 0.477 109.351 108.800 0.124 0.000 3.310 214 G HA2 0.468 4.487 3.960 0.098 0.000 0.176 214 G HA3 0.468 4.487 3.960 0.098 0.000 0.176 214 G C -1.406 173.637 174.900 0.239 0.000 1.307 214 G CA -0.399 44.831 45.100 0.216 0.000 0.935 214 G HN 0.275 nan 8.290 nan 0.000 0.628 215 L N 0.384 121.698 121.223 0.151 0.000 2.408 215 L HA 0.710 5.109 4.340 0.098 0.000 0.268 215 L C -1.191 175.663 176.870 -0.026 0.000 0.986 215 L CA -0.460 54.344 54.840 -0.059 0.000 0.820 215 L CB 1.916 43.638 42.059 -0.562 0.000 1.303 215 L HN 0.418 nan 8.230 nan 0.000 0.411 216 S N 5.485 121.164 115.700 -0.035 0.000 2.502 216 S HA 0.585 5.114 4.470 0.098 0.000 0.304 216 S C -0.635 173.908 174.600 -0.096 0.000 1.097 216 S CA -0.509 57.649 58.200 -0.069 0.000 1.045 216 S CB 1.981 65.220 63.200 0.065 0.000 1.019 216 S HN 0.565 nan 8.310 nan 0.000 0.481 217 L N 3.462 124.573 121.223 -0.187 0.000 2.287 217 L HA 0.590 4.988 4.340 0.098 0.000 0.287 217 L C -1.735 175.049 176.870 -0.143 0.000 1.022 217 L CA -0.508 54.235 54.840 -0.161 0.000 0.814 217 L CB 0.782 42.714 42.059 -0.212 0.000 1.217 217 L HN 0.734 nan 8.230 nan 0.000 0.420 218 W N 3.236 124.491 121.300 -0.075 0.000 2.781 218 W HA 0.438 5.156 4.660 0.098 0.000 0.345 218 W C -0.141 176.559 176.519 0.302 0.000 1.085 218 W CA -0.369 57.031 57.345 0.092 0.000 1.198 218 W CB 1.309 30.688 29.460 -0.134 0.000 1.423 218 W HN 0.342 nan 8.180 nan 0.000 0.532 219 D N -0.052 120.737 120.400 0.647 0.000 2.449 219 D HA 0.676 5.374 4.640 0.098 0.000 0.250 219 D C -0.588 175.985 176.300 0.455 0.000 1.050 219 D CA -0.242 54.071 54.000 0.521 0.000 1.024 219 D CB 1.830 42.891 40.800 0.435 0.000 1.218 219 D HN 0.320 nan 8.370 nan 0.000 0.566 220 T N -1.821 112.927 114.554 0.324 0.000 2.883 220 T HA 0.566 4.975 4.350 0.098 0.000 0.296 220 T C -0.890 173.930 174.700 0.200 0.000 1.117 220 T CA -0.964 61.272 62.100 0.226 0.000 1.006 220 T CB 1.639 70.538 68.868 0.053 0.000 1.191 220 T HN 0.309 nan 8.240 nan 0.000 0.508 221 Q N 0.542 120.444 119.800 0.170 0.000 2.321 221 Q HA 0.493 4.892 4.340 0.098 0.000 0.270 221 Q C -1.312 174.724 176.000 0.061 0.000 1.032 221 Q CA -0.607 55.264 55.803 0.114 0.000 0.784 221 Q CB 1.905 30.698 28.738 0.092 0.000 1.264 221 Q HN 0.755 nan 8.270 nan 0.000 0.448 222 E N 2.088 122.288 120.200 -0.000 0.000 2.200 222 E HA 0.425 4.834 4.350 0.098 0.000 0.283 222 E C -1.353 175.139 176.600 -0.179 0.000 1.015 222 E CA -0.089 56.184 56.400 -0.211 0.000 0.819 222 E CB 1.052 30.633 29.700 -0.198 0.000 1.081 222 E HN 0.609 nan 8.360 nan 0.000 0.397 223 S N 2.885 118.444 115.700 -0.236 0.000 2.806 223 S HA 0.299 4.828 4.470 0.098 0.000 0.306 223 S C 0.746 175.238 174.600 -0.179 0.000 1.167 223 S CA -0.525 57.584 58.200 -0.152 0.000 0.847 223 S CB 0.792 63.935 63.200 -0.096 0.000 1.216 223 S HN 0.533 nan 8.310 nan 0.000 0.532 224 E N 1.172 121.300 120.200 -0.121 0.000 2.204 224 E HA -0.129 4.280 4.350 0.098 0.000 0.195 224 E C 1.523 178.053 176.600 -0.117 0.000 0.990 224 E CA 1.696 58.030 56.400 -0.110 0.000 0.821 224 E CB -0.693 28.963 29.700 -0.073 0.000 0.750 224 E HN 0.672 nan 8.360 nan 0.000 0.477 225 S N -0.178 115.457 115.700 -0.109 0.000 2.593 225 S HA 0.398 4.927 4.470 0.098 0.000 0.217 225 S C 1.070 175.595 174.600 -0.125 0.000 0.966 225 S CA 0.107 58.253 58.200 -0.090 0.000 0.914 225 S CB 0.431 63.600 63.200 -0.051 0.000 0.776 225 S HN 0.636 nan 8.310 nan 0.000 0.523 226 G N 1.016 109.671 108.800 -0.242 0.000 2.358 226 G HA2 0.020 4.038 3.960 0.098 0.000 0.198 226 G HA3 0.020 4.038 3.960 0.098 0.000 0.198 226 G C -0.981 173.585 174.900 -0.557 0.000 1.220 226 G CA -0.786 44.066 45.100 -0.413 0.000 1.187 226 G HN 0.289 nan 8.290 nan 0.000 0.544 227 F N 1.263 121.116 119.950 -0.161 0.000 2.422 227 F HA 0.695 5.281 4.527 0.098 0.000 0.333 227 F C 0.785 176.475 175.800 -0.183 0.000 1.095 227 F CA -0.319 57.506 58.000 -0.292 0.000 1.038 227 F CB 2.451 41.009 39.000 -0.736 0.000 1.156 227 F HN 0.358 nan 8.300 nan 0.000 0.483 228 T N 3.835 118.433 114.554 0.074 0.000 2.812 228 T HA 0.428 4.836 4.350 0.098 0.000 0.282 228 T C -2.746 172.066 174.700 0.187 0.000 0.990 228 T CA -1.566 60.611 62.100 0.128 0.000 0.960 228 T CB 1.800 70.733 68.868 0.108 0.000 0.948 228 T HN 0.153 nan 8.240 nan 0.000 0.438 229 P HA 0.572 nan 4.420 nan 0.000 0.281 229 P C -0.886 176.736 177.300 0.537 0.000 1.249 229 P CA -0.597 62.776 63.100 0.455 0.000 0.810 229 P CB 0.709 32.674 31.700 0.443 0.000 1.008 230 I N 2.036 122.999 120.570 0.654 0.000 2.497 230 I HA 0.198 4.426 4.170 0.098 0.000 0.284 230 I C -0.417 175.963 176.117 0.438 0.000 1.060 230 I CA -1.152 60.438 61.300 0.483 0.000 1.071 230 I CB 1.728 39.929 38.000 0.335 0.000 1.216 230 I HN 0.162 nan 8.210 nan 0.000 0.442 231 L N 6.681 127.943 121.223 0.066 0.000 2.513 231 L HA 0.008 4.406 4.340 0.098 0.000 0.272 231 L C 0.429 177.191 176.870 -0.180 0.000 1.187 231 L CA 0.904 55.388 54.840 -0.594 0.000 0.895 231 L CB 0.397 41.919 42.059 -0.895 0.000 1.147 231 L HN 0.750 nan 8.230 nan 0.000 0.483 232 W N 5.833 126.948 121.300 -0.308 0.000 2.726 232 W HA 0.476 5.194 4.660 0.097 0.000 0.285 232 W C -0.159 176.243 176.519 -0.195 0.000 1.110 232 W CA 0.785 58.058 57.345 -0.119 0.000 1.579 232 W CB 0.391 29.886 29.460 0.057 0.000 1.118 232 W HN 0.676 nan 8.180 nan 0.000 0.556 233 A N 0.640 123.454 122.820 -0.010 0.000 2.601 233 A HA 0.514 4.893 4.320 0.098 0.000 0.291 233 A C -1.571 175.837 177.584 -0.293 0.000 1.075 233 A CA -0.625 51.301 52.037 -0.185 0.000 0.671 233 A CB 1.385 20.352 19.000 -0.055 0.000 1.277 233 A HN 0.143 nan 8.150 nan 0.000 0.417 234 E N -0.147 119.779 120.200 -0.457 0.000 2.266 234 E HA 0.508 4.917 4.350 0.098 0.000 0.268 234 E C -2.014 174.215 176.600 -0.618 0.000 0.879 234 E CA -0.346 55.822 56.400 -0.388 0.000 0.762 234 E CB 2.197 31.735 29.700 -0.270 0.000 1.199 234 E HN 0.526 nan 8.360 nan 0.000 0.422 235 Y N 1.880 122.117 120.300 -0.105 0.000 2.787 235 Y HA 0.197 4.806 4.550 0.098 0.000 0.352 235 Y C -1.649 174.230 175.900 -0.035 0.000 1.027 235 Y CA -1.893 56.182 58.100 -0.041 0.000 1.219 235 Y CB 1.039 39.499 38.460 -0.000 0.000 1.110 235 Y HN 0.435 nan 8.280 nan 0.000 0.614 236 P HA -0.151 nan 4.420 nan 0.000 0.225 236 P C 0.113 177.286 177.300 -0.211 0.000 1.148 236 P CA 1.614 64.577 63.100 -0.228 0.000 0.779 236 P CB 0.231 31.680 31.700 -0.418 0.000 0.780 237 H N -3.558 115.635 119.070 0.204 0.000 2.505 237 H HA 0.162 4.777 4.556 0.098 0.000 0.286 237 H C 0.190 175.668 175.328 0.250 0.000 1.072 237 H CA -0.971 55.188 56.048 0.184 0.000 1.141 237 H CB -0.568 29.275 29.762 0.135 0.000 1.550 237 H HN 0.093 nan 8.280 nan 0.000 0.547 238 W N 2.693 124.096 121.300 0.171 0.000 2.314 238 W HA -0.028 4.690 4.660 0.097 0.000 0.339 238 W C 0.228 176.822 176.519 0.124 0.000 1.293 238 W CA 0.383 57.814 57.345 0.143 0.000 1.288 238 W CB 0.551 30.088 29.460 0.128 0.000 1.186 238 W HN 0.257 nan 8.180 nan 0.000 0.566 239 E N 3.069 123.021 120.200 -0.414 0.000 2.714 239 E HA 0.243 4.651 4.350 0.098 0.000 0.219 239 E C 1.036 177.195 176.600 -0.735 0.000 0.979 239 E CA 0.416 56.547 56.400 -0.447 0.000 1.092 239 E CB 0.663 30.265 29.700 -0.164 0.000 1.049 239 E HN 0.800 nan 8.360 nan 0.000 0.487 240 G N 2.113 110.033 108.800 -1.467 0.000 2.183 240 G HA2 -0.190 3.829 3.960 0.098 0.000 0.168 240 G HA3 -0.190 3.829 3.960 0.098 0.000 0.168 240 G C 0.050 174.833 174.900 -0.195 0.000 1.008 240 G CA -0.271 44.285 45.100 -0.907 0.000 0.677 240 G HN 0.198 nan 8.290 nan 0.000 0.498 241 E N 1.622 121.785 120.200 -0.061 0.000 2.392 241 E HA 0.414 4.823 4.350 0.098 0.000 0.256 241 E C 1.423 178.206 176.600 0.305 0.000 1.145 241 E CA -0.331 56.161 56.400 0.155 0.000 0.929 241 E CB 0.986 30.759 29.700 0.122 0.000 0.998 241 E HN 1.048 nan 8.360 nan 0.000 0.442 242 I N -1.527 119.155 120.570 0.186 0.000 2.880 242 I HA 0.061 4.290 4.170 0.098 0.000 0.296 242 I C -0.048 176.096 176.117 0.046 0.000 1.220 242 I CA 0.078 61.464 61.300 0.143 0.000 1.435 242 I CB -0.068 38.022 38.000 0.150 0.000 1.339 242 I HN 0.321 nan 8.210 nan 0.000 0.583 243 I N 5.984 126.509 120.570 -0.074 0.000 2.331 243 I HA 0.460 4.689 4.170 0.098 0.000 0.292 243 I C 0.186 176.201 176.117 -0.169 0.000 0.998 243 I CA -0.344 60.785 61.300 -0.286 0.000 1.267 243 I CB 1.033 38.733 38.000 -0.500 0.000 1.386 243 I HN 0.703 nan 8.210 nan 0.000 0.476 244 R N 4.485 124.833 120.500 -0.253 0.000 2.836 244 R HA 0.508 4.907 4.340 0.098 0.000 0.269 244 R C -1.459 174.620 176.300 -0.370 0.000 1.010 244 R CA -0.739 55.232 56.100 -0.215 0.000 0.930 244 R CB 1.666 31.805 30.300 -0.268 0.000 1.218 244 R HN 0.280 nan 8.270 nan 0.000 0.473 245 F N 1.901 121.650 119.950 -0.336 0.000 2.406 245 F HA 0.238 4.824 4.527 0.097 0.000 0.358 245 F C 0.336 176.084 175.800 -0.086 0.000 1.161 245 F CA -0.152 57.569 58.000 -0.465 0.000 1.185 245 F CB 0.637 39.109 39.000 -0.881 0.000 1.421 245 F HN 0.216 nan 8.300 nan 0.000 0.576 246 E N 1.443 121.840 120.200 0.328 0.000 2.313 246 E HA 0.481 4.890 4.350 0.098 0.000 0.272 246 E C 0.108 176.959 176.600 0.419 0.000 1.038 246 E CA -0.484 56.094 56.400 0.296 0.000 0.863 246 E CB 1.514 31.349 29.700 0.226 0.000 1.060 246 E HN 0.512 nan 8.360 nan 0.000 0.402 247 T N -1.653 113.034 114.554 0.221 0.000 2.838 247 T HA 0.169 4.578 4.350 0.098 0.000 0.292 247 T C 0.775 175.515 174.700 0.067 0.000 1.113 247 T CA -0.821 61.349 62.100 0.118 0.000 1.008 247 T CB 1.543 70.486 68.868 0.126 0.000 1.259 247 T HN 0.369 nan 8.240 nan 0.000 0.520 248 E N 0.708 120.919 120.200 0.020 0.000 2.153 248 E HA -0.157 4.251 4.350 0.098 0.000 0.194 248 E C 1.727 178.360 176.600 0.055 0.000 0.988 248 E CA 2.206 58.620 56.400 0.024 0.000 0.811 248 E CB -0.391 29.307 29.700 -0.004 0.000 0.746 248 E HN 0.852 nan 8.360 nan 0.000 0.466 249 E N -0.628 119.611 120.200 0.066 0.000 2.106 249 E HA -0.155 4.254 4.350 0.098 0.000 0.192 249 E C 2.041 178.729 176.600 0.147 0.000 0.984 249 E CA 1.722 58.178 56.400 0.093 0.000 0.806 249 E CB -0.811 28.943 29.700 0.089 0.000 0.750 249 E HN 0.365 nan 8.360 nan 0.000 0.458 250 T N -0.756 113.892 114.554 0.158 0.000 2.737 250 T HA -0.091 4.317 4.350 0.098 0.000 0.265 250 T C 2.089 176.921 174.700 0.219 0.000 1.038 250 T CA 1.014 63.254 62.100 0.233 0.000 1.144 250 T CB -0.210 68.696 68.868 0.062 0.000 0.866 250 T HN -0.018 nan 8.240 nan 0.000 0.434 251 R N 1.336 121.921 120.500 0.141 0.000 2.094 251 R HA 0.017 4.415 4.340 0.098 0.000 0.239 251 R C 2.531 178.896 176.300 0.108 0.000 1.137 251 R CA 1.730 57.901 56.100 0.118 0.000 0.943 251 R CB -0.580 29.771 30.300 0.086 0.000 0.850 251 R HN 0.359 nan 8.270 nan 0.000 0.433 252 K N 0.008 120.464 120.400 0.095 0.000 2.009 252 K HA -0.127 4.252 4.320 0.098 0.000 0.210 252 K C 1.831 178.482 176.600 0.084 0.000 1.049 252 K CA 1.460 57.793 56.287 0.076 0.000 0.929 252 K CB -0.643 31.896 32.500 0.066 0.000 0.714 252 K HN 0.119 nan 8.250 nan 0.000 0.440 253 L N 1.296 122.584 121.223 0.109 0.000 2.079 253 L HA -0.165 4.234 4.340 0.098 0.000 0.210 253 L C 1.744 178.663 176.870 0.082 0.000 1.081 253 L CA 1.823 56.717 54.840 0.091 0.000 0.752 253 L CB -0.286 41.802 42.059 0.049 0.000 0.896 253 L HN 0.304 nan 8.230 nan 0.000 0.433 254 E N -0.786 119.485 120.200 0.118 0.000 2.158 254 E HA -0.161 4.248 4.350 0.098 0.000 0.191 254 E C 2.026 178.683 176.600 0.095 0.000 0.982 254 E CA 1.348 57.822 56.400 0.122 0.000 0.823 254 E CB -0.147 29.653 29.700 0.167 0.000 0.766 254 E HN 0.698 nan 8.360 nan 0.000 0.468 255 I N -1.074 119.544 120.570 0.080 0.000 2.876 255 I HA -0.051 4.178 4.170 0.098 0.000 0.264 255 I C 1.799 177.941 176.117 0.042 0.000 1.204 255 I CA 0.695 62.031 61.300 0.060 0.000 1.485 255 I CB -0.018 38.013 38.000 0.052 0.000 1.103 255 I HN -0.148 nan 8.210 nan 0.000 0.446 256 S N -0.349 115.374 115.700 0.039 0.000 2.634 256 S HA 0.655 5.184 4.470 0.098 0.000 0.221 256 S C 0.764 175.366 174.600 0.003 0.000 0.952 256 S CA -0.059 58.149 58.200 0.013 0.000 0.930 256 S CB -0.645 62.556 63.200 0.003 0.000 0.780 256 S HN 0.640 nan 8.310 nan 0.000 0.498 257 G N 1.298 110.119 108.800 0.034 0.000 2.708 257 G HA2 0.639 4.657 3.960 0.098 0.000 0.289 257 G HA3 0.639 4.657 3.960 0.098 0.000 0.289 257 G C -0.960 173.982 174.900 0.071 0.000 1.416 257 G CA -1.274 43.852 45.100 0.043 0.000 0.829 257 G HN 0.297 nan 8.290 nan 0.000 0.480 258 M N -0.367 119.287 119.600 0.090 0.000 2.537 258 M HA 0.507 5.045 4.480 0.098 0.000 0.324 258 M C -2.828 173.546 176.300 0.124 0.000 1.187 258 M CA -2.056 53.302 55.300 0.096 0.000 0.993 258 M CB 1.854 34.507 32.600 0.087 0.000 1.666 258 M HN 0.037 nan 8.290 nan 0.000 0.461 259 P HA 0.072 nan 4.420 nan 0.000 0.267 259 P C 0.730 178.108 177.300 0.131 0.000 1.209 259 P CA -0.144 63.026 63.100 0.117 0.000 0.763 259 P CB 0.574 32.330 31.700 0.094 0.000 0.816 260 L N 3.639 124.955 121.223 0.156 0.000 2.137 260 L HA -0.179 4.219 4.340 0.098 0.000 0.213 260 L C 1.953 178.942 176.870 0.198 0.000 1.085 260 L CA 2.156 57.125 54.840 0.214 0.000 0.760 260 L CB -0.817 41.323 42.059 0.135 0.000 0.893 260 L HN 0.523 nan 8.230 nan 0.000 0.434 261 G N -1.578 107.282 108.800 0.100 0.000 2.776 261 G HA2 -0.180 3.839 3.960 0.098 0.000 0.209 261 G HA3 -0.180 3.839 3.960 0.098 0.000 0.209 261 G C 0.878 175.800 174.900 0.037 0.000 1.145 261 G CA 0.612 45.749 45.100 0.062 0.000 0.791 261 G HN 0.394 nan 8.290 nan 0.000 0.530 262 D N -0.229 120.194 120.400 0.037 0.000 2.366 262 D HA 0.119 4.817 4.640 0.098 0.000 0.205 262 D C 2.400 178.641 176.300 -0.099 0.000 1.022 262 D CA 0.140 54.135 54.000 -0.007 0.000 0.868 262 D CB 0.392 41.213 40.800 0.034 0.000 0.953 262 D HN 0.339 nan 8.370 nan 0.000 0.514 263 L N -1.369 119.785 121.223 -0.114 0.000 2.515 263 L HA 0.244 4.642 4.340 0.098 0.000 0.223 263 L C 0.035 176.483 176.870 -0.703 0.000 1.079 263 L CA 0.344 54.958 54.840 -0.377 0.000 0.857 263 L CB 0.234 42.097 42.059 -0.327 0.000 1.050 263 L HN -0.178 nan 8.230 nan 0.000 0.476 264 F N -1.712 118.143 119.950 -0.157 0.000 2.577 264 F HA 0.489 5.071 4.527 0.092 0.000 0.318 264 F C 0.208 175.877 175.800 -0.217 0.000 1.065 264 F CA -0.925 56.966 58.000 -0.182 0.000 0.929 264 F CB 1.166 40.110 39.000 -0.092 0.000 1.237 264 F HN -0.175 nan 8.300 nan 0.000 0.468 265 H N 2.723 121.870 119.070 0.129 0.000 2.489 265 H HA 0.464 5.077 4.556 0.096 0.000 0.322 265 H C -0.394 174.923 175.328 -0.019 0.000 1.091 265 H CA -0.305 55.759 56.048 0.026 0.000 1.291 265 H CB 1.467 31.224 29.762 -0.009 0.000 1.436 265 H HN 0.398 nan 8.280 nan 0.000 0.480 266 I N 5.036 125.643 120.570 0.062 0.000 2.307 266 I HA 0.217 4.446 4.170 0.098 0.000 0.289 266 I C 0.424 176.489 176.117 -0.088 0.000 1.021 266 I CA -0.550 60.691 61.300 -0.097 0.000 1.224 266 I CB 0.380 38.259 38.000 -0.201 0.000 1.376 266 I HN 0.211 nan 8.210 nan 0.000 0.470 267 R N 5.038 125.418 120.500 -0.200 0.000 2.758 267 R HA 0.616 5.015 4.340 0.098 0.000 0.265 267 R C -1.098 175.133 176.300 -0.114 0.000 1.016 267 R CA -0.892 55.110 56.100 -0.164 0.000 1.040 267 R CB 1.662 31.652 30.300 -0.517 0.000 1.152 267 R HN 0.288 nan 8.270 nan 0.000 0.503 268 F N -0.067 119.987 119.950 0.172 0.000 2.480 268 F HA 0.499 5.086 4.527 0.100 0.000 0.329 268 F C 0.754 176.797 175.800 0.405 0.000 1.091 268 F CA -0.661 57.513 58.000 0.290 0.000 0.972 268 F CB 1.743 40.863 39.000 0.200 0.000 1.150 268 F HN 0.557 nan 8.300 nan 0.000 0.467 269 A N 1.884 125.099 122.820 0.658 0.000 2.346 269 A HA 0.655 5.033 4.320 0.098 0.000 0.252 269 A C -0.103 177.742 177.584 0.436 0.000 1.089 269 A CA -0.146 52.249 52.037 0.596 0.000 0.797 269 A CB -0.075 19.343 19.000 0.698 0.000 1.047 269 A HN 0.926 nan 8.150 nan 0.000 0.494 270 A N 1.503 124.546 122.820 0.371 0.000 2.388 270 A HA 0.520 4.899 4.320 0.098 0.000 0.257 270 A C 0.846 178.612 177.584 0.303 0.000 1.095 270 A CA -0.628 51.508 52.037 0.165 0.000 0.791 270 A CB 0.062 18.964 19.000 -0.163 0.000 1.029 270 A HN 0.917 nan 8.150 nan 0.000 0.489 271 R N 2.184 122.807 120.500 0.205 0.000 2.641 271 R HA 0.176 4.575 4.340 0.098 0.000 0.269 271 R C 0.904 177.389 176.300 0.307 0.000 1.074 271 R CA 0.357 56.595 56.100 0.230 0.000 1.133 271 R CB -0.002 30.381 30.300 0.138 0.000 1.029 271 R HN 0.604 nan 8.270 nan 0.000 0.488 272 S N 1.394 117.264 115.700 0.284 0.000 2.389 272 S HA -0.116 4.413 4.470 0.098 0.000 0.231 272 S C -0.950 173.810 174.600 0.266 0.000 1.052 272 S CA 1.881 60.247 58.200 0.276 0.000 1.053 272 S CB -0.896 62.380 63.200 0.126 0.000 0.886 272 S HN 0.637 nan 8.310 nan 0.000 0.456 273 P HA -0.072 nan 4.420 nan 0.000 0.215 273 P C 1.242 178.617 177.300 0.124 0.000 1.153 273 P CA 1.073 64.250 63.100 0.129 0.000 0.853 273 P CB -0.048 31.704 31.700 0.088 0.000 0.788 274 E N -1.660 118.594 120.200 0.089 0.000 2.118 274 E HA -0.196 4.212 4.350 0.098 0.000 0.195 274 E C 1.738 178.331 176.600 -0.010 0.000 0.992 274 E CA 1.089 57.482 56.400 -0.011 0.000 0.804 274 E CB -0.482 29.136 29.700 -0.136 0.000 0.741 274 E HN 0.266 nan 8.360 nan 0.000 0.458 275 F N 1.103 121.090 119.950 0.061 0.000 2.113 275 F HA -0.116 4.469 4.527 0.095 0.000 0.297 275 F C 2.272 178.132 175.800 0.101 0.000 1.103 275 F CA 1.155 59.192 58.000 0.060 0.000 1.248 275 F CB -0.089 38.925 39.000 0.022 0.000 0.999 275 F HN -0.154 nan 8.300 nan 0.000 0.475 276 K N 0.208 120.772 120.400 0.274 0.000 2.147 276 K HA -0.128 4.251 4.320 0.098 0.000 0.205 276 K C 1.427 178.110 176.600 0.139 0.000 1.049 276 K CA 1.119 57.513 56.287 0.177 0.000 0.936 276 K CB -0.185 32.393 32.500 0.130 0.000 0.722 276 K HN 0.229 nan 8.250 nan 0.000 0.446 277 K N 0.383 120.860 120.400 0.129 0.000 2.458 277 K HA 0.003 4.382 4.320 0.098 0.000 0.194 277 K C -0.152 176.509 176.600 0.101 0.000 1.024 277 K CA 0.011 56.351 56.287 0.089 0.000 1.108 277 K CB 0.080 32.618 32.500 0.063 0.000 0.846 277 K HN 0.148 nan 8.250 nan 0.000 0.518 278 H N 1.179 120.272 119.070 0.039 0.000 2.488 278 H HA 0.223 4.838 4.556 0.098 0.000 0.322 278 H C -2.637 172.717 175.328 0.044 0.000 1.078 278 H CA -2.200 53.863 56.048 0.025 0.000 1.260 278 H CB 1.134 30.904 29.762 0.013 0.000 1.425 278 H HN -0.157 nan 8.280 nan 0.000 0.471 279 P HA 0.135 nan 4.420 nan 0.000 0.272 279 P C 0.054 177.246 177.300 -0.181 0.000 1.254 279 P CA 1.297 64.261 63.100 -0.228 0.000 0.795 279 P CB 0.605 32.156 31.700 -0.248 0.000 1.022 280 A N -1.812 120.984 122.820 -0.040 0.000 3.930 280 A HA -0.188 4.191 4.320 0.098 0.000 0.267 280 A C 0.548 178.214 177.584 0.136 0.000 0.971 280 A CA 1.345 53.411 52.037 0.049 0.000 1.197 280 A CB -2.569 16.471 19.000 0.068 0.000 1.073 280 A HN 0.346 nan 8.150 nan 0.000 0.871 281 V N 3.379 123.403 119.914 0.184 0.000 2.432 281 V HA 0.469 4.648 4.120 0.098 0.000 0.271 281 V C 0.793 176.978 176.094 0.152 0.000 1.046 281 V CA -0.291 62.138 62.300 0.215 0.000 0.945 281 V CB 0.957 32.949 31.823 0.281 0.000 0.992 281 V HN 0.498 nan 8.190 nan 0.000 0.471 282 R N 3.904 124.503 120.500 0.164 0.000 2.782 282 R HA 0.536 4.934 4.340 0.098 0.000 0.258 282 R C -0.108 176.324 176.300 0.219 0.000 1.055 282 R CA -0.852 55.334 56.100 0.142 0.000 1.065 282 R CB 1.207 31.562 30.300 0.092 0.000 1.172 282 R HN 0.446 nan 8.270 nan 0.000 0.510 283 K N 0.117 120.626 120.400 0.181 0.000 2.413 283 K HA 0.154 4.533 4.320 0.098 0.000 0.204 283 K C -0.409 176.337 176.600 0.243 0.000 1.041 283 K CA -0.030 56.407 56.287 0.249 0.000 1.082 283 K CB 0.700 33.285 32.500 0.142 0.000 0.871 283 K HN 0.454 nan 8.250 nan 0.000 0.535 284 E N 0.645 120.861 120.200 0.026 0.000 2.314 284 E HA 0.301 4.709 4.350 0.098 0.000 0.272 284 E C -2.709 173.452 176.600 -0.733 0.000 0.884 284 E CA -2.576 53.628 56.400 -0.327 0.000 0.753 284 E CB 1.716 31.307 29.700 -0.183 0.000 1.213 284 E HN -0.241 nan 8.360 nan 0.000 0.432 285 P HA 0.452 nan 4.420 nan 0.000 0.288 285 P C -0.241 176.718 177.300 -0.569 0.000 1.291 285 P CA -0.088 62.227 63.100 -1.309 0.000 0.766 285 P CB 0.592 31.589 31.700 -1.173 0.000 1.242 286 G N -1.826 106.735 108.800 -0.397 0.000 2.316 286 G HA2 0.405 4.424 3.960 0.098 0.000 0.296 286 G HA3 0.405 4.424 3.960 0.098 0.000 0.296 286 G C -3.368 171.452 174.900 -0.134 0.000 1.399 286 G CA -0.814 44.159 45.100 -0.210 0.000 0.833 286 G HN 0.290 nan 8.290 nan 0.000 0.565 287 P HA 0.471 nan 4.420 nan 0.000 0.275 287 P C 0.926 178.204 177.300 -0.037 0.000 1.227 287 P CA 1.405 64.475 63.100 -0.051 0.000 0.781 287 P CB 1.308 32.984 31.700 -0.040 0.000 0.906 288 G N 1.421 110.207 108.800 -0.022 0.000 2.179 288 G HA2 -0.211 3.808 3.960 0.098 0.000 0.260 288 G HA3 -0.211 3.808 3.960 0.098 0.000 0.260 288 G C -0.127 174.766 174.900 -0.013 0.000 0.977 288 G CA -0.296 44.794 45.100 -0.016 0.000 0.641 288 G HN 0.446 nan 8.290 nan 0.000 0.533 289 L N 0.288 121.509 121.223 -0.004 0.000 2.343 289 L HA 0.772 5.170 4.340 0.098 0.000 0.275 289 L C 0.267 177.197 176.870 0.101 0.000 1.056 289 L CA -1.068 53.799 54.840 0.045 0.000 0.804 289 L CB 1.830 43.911 42.059 0.037 0.000 1.203 289 L HN -0.045 nan 8.230 nan 0.000 0.440 290 V N 3.136 123.097 119.914 0.079 0.000 2.769 290 V HA 0.466 4.644 4.120 0.098 0.000 0.312 290 V C -2.177 173.908 176.094 -0.014 0.000 1.061 290 V CA -1.691 60.587 62.300 -0.037 0.000 0.931 290 V CB 2.890 34.423 31.823 -0.484 0.000 1.010 290 V HN 0.617 nan 8.190 nan 0.000 0.433 291 P HA 0.166 nan 4.420 nan 0.000 0.275 291 P C -0.613 176.438 177.300 -0.416 0.000 1.227 291 P CA -0.026 62.784 63.100 -0.484 0.000 0.781 291 P CB 1.153 32.616 31.700 -0.395 0.000 0.906 292 V N 5.014 124.593 119.914 -0.558 0.000 2.415 292 V HA 0.043 4.222 4.120 0.098 0.000 0.267 292 V C 0.976 176.746 176.094 -0.541 0.000 1.042 292 V CA -0.067 61.885 62.300 -0.580 0.000 1.000 292 V CB -0.261 31.102 31.823 -0.766 0.000 1.015 292 V HN 0.361 nan 8.190 nan 0.000 0.478 293 L N 5.588 126.454 121.223 -0.594 0.000 2.436 293 L HA 0.541 4.940 4.340 0.098 0.000 0.265 293 L C 0.797 177.402 176.870 -0.442 0.000 1.168 293 L CA 0.018 54.442 54.840 -0.694 0.000 0.815 293 L CB 1.080 42.316 42.059 -1.372 0.000 1.109 293 L HN 0.804 nan 8.230 nan 0.000 0.462 294 T N -2.380 112.009 114.554 -0.274 0.000 2.742 294 T HA 0.369 4.777 4.350 0.098 0.000 0.282 294 T C 1.015 175.729 174.700 0.023 0.000 1.025 294 T CA -0.142 61.926 62.100 -0.053 0.000 1.020 294 T CB 1.322 70.135 68.868 -0.091 0.000 1.317 294 T HN 0.605 nan 8.240 nan 0.000 0.538 295 G N -0.171 108.620 108.800 -0.016 0.000 2.479 295 G HA2 -0.140 3.879 3.960 0.098 0.000 0.220 295 G HA3 -0.140 3.879 3.960 0.098 0.000 0.220 295 G C 1.414 176.216 174.900 -0.163 0.000 1.115 295 G CA 0.173 45.227 45.100 -0.076 0.000 0.757 295 G HN 0.731 nan 8.290 nan 0.000 0.560 296 R N -0.098 120.232 120.500 -0.283 0.000 2.236 296 R HA 0.026 4.425 4.340 0.098 0.000 0.208 296 R C 1.612 177.684 176.300 -0.380 0.000 1.036 296 R CA 0.952 56.772 56.100 -0.466 0.000 1.001 296 R CB -0.181 29.522 30.300 -0.995 0.000 0.896 296 R HN 0.379 nan 8.270 nan 0.000 0.464 297 N N 0.306 118.860 118.700 -0.243 0.000 2.424 297 N HA -0.022 4.777 4.740 0.098 0.000 0.178 297 N C -0.115 175.257 175.510 -0.230 0.000 1.060 297 N CA 0.050 52.970 53.050 -0.216 0.000 0.901 297 N CB 0.277 38.577 38.487 -0.311 0.000 0.979 297 N HN -0.020 nan 8.380 nan 0.000 0.451 298 L N 1.578 122.729 121.223 -0.119 0.000 2.278 298 L HA 0.271 4.670 4.340 0.098 0.000 0.287 298 L C -0.576 176.080 176.870 -0.357 0.000 1.072 298 L CA -0.046 54.710 54.840 -0.140 0.000 0.819 298 L CB 0.298 42.318 42.059 -0.065 0.000 1.176 298 L HN -0.135 nan 8.230 nan 0.000 0.435 299 K N 6.085 126.142 120.400 -0.572 0.000 2.238 299 K HA 0.582 4.961 4.320 0.098 0.000 0.239 299 K C -2.629 173.663 176.600 -0.514 0.000 0.987 299 K CA -2.151 53.670 56.287 -0.777 0.000 0.857 299 K CB 1.204 32.600 32.500 -1.841 0.000 1.154 299 K HN 0.341 nan 8.250 nan 0.000 0.439 300 P HA 0.068 nan 4.420 nan 0.000 0.271 300 P C 0.407 177.713 177.300 0.011 0.000 1.380 300 P CA 0.514 63.538 63.100 -0.127 0.000 0.992 300 P CB -0.108 31.557 31.700 -0.058 0.000 1.230 301 G N 2.350 111.165 108.800 0.025 0.000 2.201 301 G HA2 -0.133 3.886 3.960 0.098 0.000 0.212 301 G HA3 -0.133 3.886 3.960 0.098 0.000 0.212 301 G C -0.408 174.683 174.900 0.318 0.000 0.994 301 G CA -0.157 45.051 45.100 0.180 0.000 0.644 301 G HN 0.576 nan 8.290 nan 0.000 0.508 302 W N -0.885 120.411 121.300 -0.006 0.000 3.066 302 W HA 0.739 5.453 4.660 0.090 0.000 0.330 302 W C -1.216 175.262 176.519 -0.069 0.000 1.253 302 W CA -1.263 56.074 57.345 -0.012 0.000 1.187 302 W CB 0.817 30.275 29.460 -0.003 0.000 1.434 302 W HN 0.402 nan 8.180 nan 0.000 0.572 303 V N 1.802 121.727 119.914 0.019 0.000 2.495 303 V HA 0.160 4.339 4.120 0.098 0.000 0.298 303 V C -0.757 175.146 176.094 -0.319 0.000 1.031 303 V CA -0.238 61.866 62.300 -0.327 0.000 0.871 303 V CB 1.610 33.056 31.823 -0.629 0.000 0.988 303 V HN 0.490 nan 8.190 nan 0.000 0.432 304 D N 2.876 123.096 120.400 -0.301 0.000 2.441 304 D HA 0.238 4.937 4.640 0.098 0.000 0.221 304 D C 0.275 176.455 176.300 -0.200 0.000 1.156 304 D CA -0.096 53.859 54.000 -0.074 0.000 0.896 304 D CB 0.616 41.412 40.800 -0.006 0.000 1.028 304 D HN 0.474 nan 8.370 nan 0.000 0.509 305 Y N 1.828 122.079 120.300 -0.082 0.000 2.561 305 Y HA 0.043 4.652 4.550 0.099 0.000 0.291 305 Y C 1.962 177.835 175.900 -0.044 0.000 1.141 305 Y CA 0.288 58.266 58.100 -0.203 0.000 1.303 305 Y CB 0.151 38.391 38.460 -0.366 0.000 1.015 305 Y HN 0.389 nan 8.280 nan 0.000 0.547 306 E N 0.800 121.081 120.200 0.134 0.000 2.014 306 E HA -0.042 4.367 4.350 0.098 0.000 0.190 306 E C 0.386 177.009 176.600 0.038 0.000 0.980 306 E CA 0.768 57.233 56.400 0.107 0.000 0.807 306 E CB -0.026 29.736 29.700 0.103 0.000 0.770 306 E HN 0.146 nan 8.360 nan 0.000 0.451 307 K N 1.838 122.224 120.400 -0.024 0.000 2.416 307 K HA 0.058 4.436 4.320 0.098 0.000 0.283 307 K C -0.165 176.214 176.600 -0.369 0.000 1.037 307 K CA -0.183 55.992 56.287 -0.187 0.000 0.995 307 K CB 0.314 32.687 32.500 -0.211 0.000 0.938 307 K HN 0.055 nan 8.250 nan 0.000 0.475 308 N N 2.247 120.705 118.700 -0.403 0.000 2.434 308 N HA 0.064 4.862 4.740 0.098 0.000 0.272 308 N C -0.413 174.736 175.510 -0.600 0.000 1.040 308 N CA -0.046 52.702 53.050 -0.503 0.000 0.956 308 N CB 0.685 38.802 38.487 -0.616 0.000 1.108 308 N HN 0.528 nan 8.380 nan 0.000 0.481 309 H N -0.096 118.810 119.070 -0.275 0.000 3.058 309 H HA 0.146 4.760 4.556 0.096 0.000 0.266 309 H C 1.153 176.354 175.328 -0.212 0.000 1.135 309 H CA 0.055 55.984 56.048 -0.198 0.000 1.174 309 H CB 0.792 30.456 29.762 -0.164 0.000 1.581 309 H HN 0.605 nan 8.280 nan 0.000 0.553 310 S N -1.269 114.295 115.700 -0.227 0.000 2.497 310 S HA 0.217 4.746 4.470 0.098 0.000 0.218 310 S C 1.824 176.279 174.600 -0.242 0.000 1.023 310 S CA 0.294 58.354 58.200 -0.232 0.000 0.913 310 S CB 0.512 63.517 63.200 -0.326 0.000 0.800 310 S HN 0.462 nan 8.310 nan 0.000 0.505 311 G N 1.189 109.769 108.800 -0.367 0.000 2.160 311 G HA2 -0.195 3.824 3.960 0.098 0.000 0.244 311 G HA3 -0.195 3.824 3.960 0.098 0.000 0.244 311 G C -0.301 174.485 174.900 -0.191 0.000 1.022 311 G CA 0.437 45.392 45.100 -0.242 0.000 0.741 311 G HN 0.545 nan 8.290 nan 0.000 0.508 312 L N -1.019 119.932 121.223 -0.454 0.000 2.422 312 L HA 0.765 5.164 4.340 0.098 0.000 0.264 312 L C -0.215 176.428 176.870 -0.377 0.000 0.984 312 L CA -1.204 53.507 54.840 -0.215 0.000 0.819 312 L CB 1.810 43.731 42.059 -0.230 0.000 1.330 312 L HN 0.158 nan 8.230 nan 0.000 0.410 313 W N 4.257 125.507 121.300 -0.083 0.000 3.031 313 W HA 0.752 5.470 4.660 0.095 0.000 0.337 313 W C -0.454 176.039 176.519 -0.043 0.000 1.187 313 W CA -0.676 56.620 57.345 -0.082 0.000 1.166 313 W CB 2.412 31.834 29.460 -0.062 0.000 1.437 313 W HN 0.455 nan 8.180 nan 0.000 0.551 314 M N 1.713 121.421 119.600 0.179 0.000 2.643 314 M HA 0.416 4.954 4.480 0.098 0.000 0.276 314 M C -3.060 173.278 176.300 0.063 0.000 1.200 314 M CA -1.729 53.648 55.300 0.129 0.000 0.863 314 M CB 2.685 35.371 32.600 0.143 0.000 1.711 314 M HN -0.122 nan 8.290 nan 0.000 0.492 315 P HA 0.096 nan 4.420 nan 0.000 0.271 315 P C -0.313 176.976 177.300 -0.017 0.000 1.233 315 P CA 0.193 63.302 63.100 0.016 0.000 0.764 315 P CB 1.352 33.071 31.700 0.032 0.000 0.825 316 K N 4.546 124.893 120.400 -0.089 0.000 2.049 316 K HA -0.236 4.142 4.320 0.098 0.000 0.219 316 K C 1.652 178.223 176.600 -0.048 0.000 1.056 316 K CA 2.192 58.395 56.287 -0.141 0.000 0.946 316 K CB -0.177 32.195 32.500 -0.214 0.000 0.723 316 K HN 0.474 nan 8.250 nan 0.000 0.453 317 E N 0.306 120.496 120.200 -0.017 0.000 2.455 317 E HA -0.225 4.184 4.350 0.098 0.000 0.202 317 E C 1.581 178.201 176.600 0.033 0.000 1.045 317 E CA 1.113 57.523 56.400 0.016 0.000 0.872 317 E CB -0.117 29.594 29.700 0.018 0.000 0.792 317 E HN 0.227 nan 8.360 nan 0.000 0.542 318 R N 0.310 120.834 120.500 0.041 0.000 2.290 318 R HA 0.279 4.678 4.340 0.098 0.000 0.197 318 R C 2.040 178.362 176.300 0.036 0.000 0.913 318 R CA 0.892 57.039 56.100 0.077 0.000 1.040 318 R CB -0.229 30.156 30.300 0.142 0.000 0.992 318 R HN 0.218 nan 8.270 nan 0.000 0.500 319 A N 0.687 123.522 122.820 0.025 0.000 1.972 319 A HA -0.198 4.181 4.320 0.098 0.000 0.219 319 A C 1.889 179.521 177.584 0.080 0.000 1.169 319 A CA 1.713 53.780 52.037 0.051 0.000 0.635 319 A CB -0.357 18.683 19.000 0.066 0.000 0.810 319 A HN 0.236 nan 8.150 nan 0.000 0.446 320 K N 0.772 121.199 120.400 0.044 0.000 2.218 320 K HA -0.195 4.184 4.320 0.098 0.000 0.205 320 K C 1.475 178.026 176.600 -0.081 0.000 1.046 320 K CA 2.066 58.342 56.287 -0.018 0.000 0.933 320 K CB -0.368 32.136 32.500 0.006 0.000 0.728 320 K HN 0.653 nan 8.250 nan 0.000 0.454 321 E N -0.440 119.725 120.200 -0.058 0.000 2.347 321 E HA -0.079 4.330 4.350 0.098 0.000 0.196 321 E C 1.359 177.872 176.600 -0.145 0.000 1.008 321 E CA 0.375 56.742 56.400 -0.055 0.000 0.852 321 E CB 0.110 29.856 29.700 0.076 0.000 0.783 321 E HN 0.175 nan 8.360 nan 0.000 0.505 322 L N 0.041 121.117 121.223 -0.244 0.000 2.145 322 L HA 0.138 4.537 4.340 0.098 0.000 0.201 322 L C 0.685 177.316 176.870 -0.399 0.000 1.075 322 L CA 1.091 55.734 54.840 -0.329 0.000 0.773 322 L CB -0.276 41.528 42.059 -0.426 0.000 0.936 322 L HN -0.012 nan 8.230 nan 0.000 0.451 323 R N 0.128 120.275 120.500 -0.589 0.000 2.522 323 R HA 0.134 4.533 4.340 0.098 0.000 0.283 323 R C 0.329 176.121 176.300 -0.846 0.000 1.074 323 R CA -0.318 55.203 56.100 -0.964 0.000 0.925 323 R CB 1.440 30.546 30.300 -1.989 0.000 1.205 323 R HN 0.095 nan 8.270 nan 0.000 0.436 324 D N 1.867 121.950 120.400 -0.530 0.000 2.149 324 D HA -0.222 4.476 4.640 0.098 0.000 0.198 324 D C 1.456 177.610 176.300 -0.244 0.000 0.990 324 D CA 1.429 55.260 54.000 -0.282 0.000 0.839 324 D CB -0.466 40.260 40.800 -0.124 0.000 0.948 324 D HN 0.582 nan 8.370 nan 0.000 0.460 325 F N -0.763 119.054 119.950 -0.221 0.000 2.494 325 F HA -0.008 4.575 4.527 0.093 0.000 0.298 325 F C 1.430 177.192 175.800 -0.063 0.000 1.106 325 F CA 0.035 57.907 58.000 -0.214 0.000 1.452 325 F CB -1.044 37.735 39.000 -0.367 0.000 1.085 325 F HN -0.166 nan 8.300 nan 0.000 0.569 326 Y N 1.337 121.508 120.300 -0.215 0.000 2.421 326 Y HA 0.102 4.708 4.550 0.094 0.000 0.292 326 Y C 2.458 178.438 175.900 0.134 0.000 1.136 326 Y CA 0.088 58.216 58.100 0.046 0.000 1.255 326 Y CB -1.132 37.288 38.460 -0.066 0.000 0.991 326 Y HN 0.289 nan 8.280 nan 0.000 0.552 327 A N -1.144 121.804 122.820 0.214 0.000 2.251 327 A HA 0.129 4.508 4.320 0.098 0.000 0.209 327 A C 0.783 178.482 177.584 0.192 0.000 1.187 327 A CA 0.373 52.514 52.037 0.173 0.000 0.823 327 A CB -0.395 18.664 19.000 0.099 0.000 0.846 327 A HN 0.148 nan 8.150 nan 0.000 0.486 328 T N 2.298 116.994 114.554 0.238 0.000 2.770 328 T HA 0.462 4.870 4.350 0.098 0.000 0.283 328 T C -2.955 171.937 174.700 0.321 0.000 0.988 328 T CA -1.230 61.011 62.100 0.235 0.000 0.957 328 T CB 1.583 70.562 68.868 0.186 0.000 0.930 328 T HN -0.055 nan 8.240 nan 0.000 0.443 329 P HA 0.207 nan 4.420 nan 0.000 0.264 329 P C -0.612 176.592 177.300 -0.160 0.000 1.193 329 P CA 0.182 63.332 63.100 0.084 0.000 0.763 329 P CB 0.160 31.977 31.700 0.196 0.000 0.810 330 H N 0.842 119.500 119.070 -0.688 0.000 2.933 330 H HA 0.652 5.266 4.556 0.097 0.000 0.310 330 H C -1.403 173.240 175.328 -1.142 0.000 1.351 330 H CA -1.365 54.105 56.048 -0.964 0.000 1.137 330 H CB 0.230 29.802 29.762 -0.317 0.000 1.853 330 H HN 0.163 nan 8.280 nan 0.000 0.539 331 L N 1.575 122.390 121.223 -0.681 0.000 2.331 331 L HA 0.503 4.902 4.340 0.098 0.000 0.278 331 L C -1.103 175.550 176.870 -0.362 0.000 1.106 331 L CA -0.325 54.303 54.840 -0.353 0.000 0.824 331 L CB 0.994 42.987 42.059 -0.110 0.000 1.142 331 L HN 0.575 nan 8.230 nan 0.000 0.443 332 V N 5.885 125.540 119.914 -0.432 0.000 2.487 332 V HA 0.535 4.714 4.120 0.098 0.000 0.298 332 V C -0.421 175.406 176.094 -0.445 0.000 1.028 332 V CA -0.696 61.249 62.300 -0.591 0.000 0.860 332 V CB 1.737 32.990 31.823 -0.950 0.000 0.991 332 V HN 0.528 nan 8.190 nan 0.000 0.427 333 V N 3.567 123.246 119.914 -0.392 0.000 2.555 333 V HA 0.761 4.940 4.120 0.098 0.000 0.302 333 V C 0.509 176.475 176.094 -0.214 0.000 1.038 333 V CA -0.646 61.511 62.300 -0.238 0.000 0.887 333 V CB 1.945 33.675 31.823 -0.155 0.000 0.991 333 V HN 1.016 nan 8.190 nan 0.000 0.434 334 A N 2.884 125.582 122.820 -0.204 0.000 2.371 334 A HA 0.457 4.836 4.320 0.098 0.000 0.257 334 A C 0.721 178.232 177.584 -0.122 0.000 1.089 334 A CA 0.051 51.935 52.037 -0.254 0.000 0.794 334 A CB -0.034 18.835 19.000 -0.219 0.000 1.029 334 A HN 1.184 nan 8.150 nan 0.000 0.488 335 H N -0.145 118.761 119.070 -0.273 0.000 3.170 335 H HA 0.074 4.689 4.556 0.099 0.000 0.264 335 H C 0.790 175.920 175.328 -0.329 0.000 1.113 335 H CA 0.726 56.609 56.048 -0.275 0.000 1.194 335 H CB 0.097 29.441 29.762 -0.697 0.000 1.553 335 H HN 0.649 nan 8.280 nan 0.000 0.538 336 T N -0.896 113.487 114.554 -0.285 0.000 3.037 336 T HA 0.147 4.556 4.350 0.098 0.000 0.251 336 T C 1.331 175.978 174.700 -0.089 0.000 1.079 336 T CA -0.227 61.659 62.100 -0.356 0.000 1.067 336 T CB 0.007 68.697 68.868 -0.297 0.000 0.948 336 T HN 0.163 nan 8.240 nan 0.000 0.496 337 K N 1.796 122.180 120.400 -0.025 0.000 2.551 337 K HA 0.473 4.851 4.320 0.098 0.000 0.204 337 K C 1.156 177.813 176.600 0.096 0.000 1.033 337 K CA 0.020 56.320 56.287 0.022 0.000 1.187 337 K CB -0.056 32.412 32.500 -0.053 0.000 0.900 337 K HN 0.560 nan 8.250 nan 0.000 0.499 338 G N 0.564 109.518 108.800 0.256 0.000 2.587 338 G HA2 -0.233 3.786 3.960 0.098 0.000 0.212 338 G HA3 -0.233 3.786 3.960 0.098 0.000 0.212 338 G C -0.297 174.655 174.900 0.087 0.000 1.327 338 G CA -0.759 44.424 45.100 0.138 0.000 0.898 338 G HN 0.090 nan 8.290 nan 0.000 0.551 339 T N 2.515 117.081 114.554 0.021 0.000 3.855 339 T HA 0.526 4.935 4.350 0.098 0.000 0.306 339 T C 0.545 175.243 174.700 -0.003 0.000 1.575 339 T CA 0.742 62.845 62.100 0.005 0.000 1.214 339 T CB -0.582 68.271 68.868 -0.024 0.000 1.262 339 T HN 0.836 nan 8.240 nan 0.000 0.883 340 R N -0.335 120.166 120.500 0.001 0.000 2.692 340 R HA 0.425 4.823 4.340 0.098 0.000 0.269 340 R C -2.129 174.153 176.300 -0.030 0.000 1.030 340 R CA -0.741 55.347 56.100 -0.020 0.000 0.882 340 R CB 0.686 30.968 30.300 -0.030 0.000 1.250 340 R HN 0.036 nan 8.270 nan 0.000 0.465 341 V N 2.009 121.888 119.914 -0.058 0.000 2.334 341 V HA 0.338 4.517 4.120 0.098 0.000 0.267 341 V C -0.190 175.844 176.094 -0.100 0.000 1.040 341 V CA -0.674 61.576 62.300 -0.083 0.000 0.866 341 V CB 1.142 32.893 31.823 -0.119 0.000 1.019 341 V HN 0.449 nan 8.190 nan 0.000 0.468 342 V N 4.748 124.600 119.914 -0.103 0.000 2.378 342 V HA 0.861 5.040 4.120 0.098 0.000 0.288 342 V C 0.316 176.321 176.094 -0.147 0.000 1.016 342 V CA -0.227 61.999 62.300 -0.123 0.000 0.840 342 V CB 1.391 33.133 31.823 -0.134 0.000 0.994 342 V HN 0.967 nan 8.190 nan 0.000 0.431 343 A N 4.118 126.857 122.820 -0.135 0.000 2.469 343 A HA 1.073 5.452 4.320 0.098 0.000 0.299 343 A C -0.490 177.036 177.584 -0.096 0.000 1.098 343 A CA -0.172 51.782 52.037 -0.139 0.000 0.737 343 A CB 2.164 21.089 19.000 -0.124 0.000 1.312 343 A HN 1.580 nan 8.150 nan 0.000 0.414 344 A N 0.327 123.092 122.820 -0.092 0.000 2.612 344 A HA 0.650 5.028 4.320 0.098 0.000 0.293 344 A C -1.722 175.895 177.584 0.056 0.000 1.075 344 A CA -0.324 51.715 52.037 0.003 0.000 0.680 344 A CB 0.811 19.787 19.000 -0.039 0.000 1.279 344 A HN 1.387 nan 8.150 nan 0.000 0.411 345 W N 2.368 123.651 121.300 -0.029 0.000 2.314 345 W HA 0.377 5.070 4.660 0.055 0.000 0.310 345 W C -1.158 175.387 176.519 0.043 0.000 1.075 345 W CA -0.021 57.321 57.345 -0.006 0.000 1.253 345 W CB 1.448 30.936 29.460 0.046 0.000 1.238 345 W HN 0.787 nan 8.180 nan 0.000 0.440 346 D N 4.829 125.008 120.400 -0.369 0.000 2.508 346 D HA -0.060 4.639 4.640 0.098 0.000 0.224 346 D C 1.564 177.836 176.300 -0.048 0.000 1.171 346 D CA 0.217 54.168 54.000 -0.081 0.000 1.006 346 D CB 0.361 41.117 40.800 -0.074 0.000 1.073 346 D HN 0.591 nan 8.370 nan 0.000 0.513 347 E N 2.011 122.350 120.200 0.231 0.000 2.204 347 E HA -0.198 4.211 4.350 0.098 0.000 0.195 347 E C 1.294 178.022 176.600 0.213 0.000 0.990 347 E CA 0.626 57.217 56.400 0.318 0.000 0.821 347 E CB 0.054 29.995 29.700 0.402 0.000 0.750 347 E HN 0.290 nan 8.360 nan 0.000 0.477 348 R N 0.424 121.025 120.500 0.167 0.000 2.210 348 R HA 0.216 4.615 4.340 0.098 0.000 0.203 348 R C 0.408 176.875 176.300 0.277 0.000 1.010 348 R CA 0.639 56.792 56.100 0.088 0.000 1.008 348 R CB 0.205 30.286 30.300 -0.365 0.000 0.923 348 R HN 0.233 nan 8.270 nan 0.000 0.469 349 A N 0.412 123.432 122.820 0.333 0.000 2.301 349 A HA -0.213 4.166 4.320 0.098 0.000 0.283 349 A C -0.872 176.997 177.584 0.476 0.000 1.419 349 A CA 0.315 52.587 52.037 0.391 0.000 0.730 349 A CB -1.922 17.261 19.000 0.305 0.000 1.161 349 A HN 0.274 nan 8.150 nan 0.000 0.356 350 Y N 0.906 121.345 120.300 0.232 0.000 2.488 350 Y HA 0.640 5.245 4.550 0.093 0.000 0.325 350 Y C -1.697 174.154 175.900 -0.081 0.000 1.204 350 Y CA -2.037 56.087 58.100 0.040 0.000 1.229 350 Y CB 0.943 39.385 38.460 -0.029 0.000 1.274 350 Y HN 0.408 nan 8.280 nan 0.000 0.493 351 P HA 0.066 nan 4.420 nan 0.000 0.279 351 P C -1.320 175.670 177.300 -0.518 0.000 1.239 351 P CA -0.121 62.614 63.100 -0.608 0.000 0.789 351 P CB 0.794 32.285 31.700 -0.349 0.000 0.933 352 W N 2.039 123.027 121.300 -0.520 0.000 2.761 352 W HA 0.465 5.177 4.660 0.087 0.000 0.340 352 W C 1.488 178.061 176.519 0.090 0.000 1.072 352 W CA -0.552 56.749 57.345 -0.074 0.000 1.215 352 W CB 1.829 31.434 29.460 0.242 0.000 1.420 352 W HN 0.300 nan 8.180 nan 0.000 0.519 353 R N 1.110 121.756 120.500 0.243 0.000 2.312 353 R HA 0.070 4.469 4.340 0.098 0.000 0.205 353 R C -0.119 176.383 176.300 0.337 0.000 0.904 353 R CA 0.886 57.126 56.100 0.233 0.000 1.052 353 R CB 0.361 30.634 30.300 -0.045 0.000 1.014 353 R HN 0.826 nan 8.270 nan 0.000 0.503 354 E N -0.926 119.516 120.200 0.403 0.000 2.281 354 E HA 0.222 4.630 4.350 0.098 0.000 0.255 354 E C -1.255 175.433 176.600 0.146 0.000 1.229 354 E CA -0.937 55.633 56.400 0.282 0.000 0.908 354 E CB 0.930 30.686 29.700 0.093 0.000 1.670 354 E HN -0.127 nan 8.360 nan 0.000 0.480 355 E N -1.512 118.465 120.200 -0.372 0.000 8.961 355 E HA -0.130 4.278 4.350 0.098 0.000 0.534 355 E C -1.308 174.914 176.600 -0.629 0.000 1.431 355 E CA 0.544 56.462 56.400 -0.803 0.000 2.555 355 E CB -1.008 28.259 29.700 -0.722 0.000 1.011 355 E HN 0.408 nan 8.360 nan 0.000 0.269 356 F N 0.606 120.203 119.950 -0.590 0.000 2.394 356 F HA 0.354 4.938 4.527 0.095 0.000 0.340 356 F C 0.867 176.133 175.800 -0.890 0.000 1.105 356 F CA 0.026 57.655 58.000 -0.618 0.000 1.124 356 F CB 0.812 39.541 39.000 -0.452 0.000 1.145 356 F HN 0.224 nan 8.300 nan 0.000 0.505 357 H N 3.282 122.219 119.070 -0.222 0.000 2.646 357 H HA 0.503 5.115 4.556 0.095 0.000 0.328 357 H C -1.142 173.966 175.328 -0.366 0.000 0.998 357 H CA -0.670 55.189 56.048 -0.315 0.000 1.225 357 H CB 1.075 30.522 29.762 -0.525 0.000 1.457 357 H HN 0.293 nan 8.280 nan 0.000 0.505 358 L N 4.448 125.563 121.223 -0.180 0.000 2.272 358 L HA 0.348 4.746 4.340 0.098 0.000 0.289 358 L C -0.671 176.227 176.870 0.047 0.000 1.032 358 L CA -0.026 54.716 54.840 -0.164 0.000 0.810 358 L CB 0.845 42.602 42.059 -0.504 0.000 1.205 358 L HN 0.514 nan 8.230 nan 0.000 0.422 359 L N 6.250 127.579 121.223 0.176 0.000 2.325 359 L HA 0.539 4.938 4.340 0.098 0.000 0.281 359 L C -2.088 174.964 176.870 0.303 0.000 1.004 359 L CA -1.879 53.095 54.840 0.224 0.000 0.823 359 L CB 1.985 44.105 42.059 0.100 0.000 1.236 359 L HN 0.400 nan 8.230 nan 0.000 0.415 360 P HA 0.036 nan 4.420 nan 0.000 0.267 360 P C -0.781 176.346 177.300 -0.288 0.000 1.200 360 P CA -0.082 62.839 63.100 -0.297 0.000 0.772 360 P CB 0.955 32.527 31.700 -0.213 0.000 0.855 361 K N 0.969 121.065 120.400 -0.506 0.000 2.120 361 K HA 0.107 4.485 4.320 0.098 0.000 0.245 361 K C 0.453 176.844 176.600 -0.348 0.000 1.024 361 K CA -0.463 55.529 56.287 -0.491 0.000 0.906 361 K CB 0.170 32.302 32.500 -0.614 0.000 1.051 361 K HN 0.394 nan 8.250 nan 0.000 0.491 362 E N 0.299 120.357 120.200 -0.237 0.000 2.585 362 E HA -0.033 4.376 4.350 0.098 0.000 0.252 362 E C 0.560 177.035 176.600 -0.209 0.000 0.981 362 E CA 1.525 57.840 56.400 -0.142 0.000 0.943 362 E CB -0.326 29.349 29.700 -0.041 0.000 0.923 362 E HN 0.678 nan 8.360 nan 0.000 0.486 363 G N 2.838 111.581 108.800 -0.095 0.000 2.179 363 G HA2 -0.249 3.769 3.960 0.098 0.000 0.260 363 G HA3 -0.249 3.769 3.960 0.098 0.000 0.260 363 G C 0.076 174.966 174.900 -0.016 0.000 0.977 363 G CA 0.097 45.213 45.100 0.026 0.000 0.641 363 G HN 0.557 nan 8.290 nan 0.000 0.533 364 V N 1.253 121.014 119.914 -0.256 0.000 2.498 364 V HA 0.578 4.757 4.120 0.098 0.000 0.279 364 V C 0.785 176.675 176.094 -0.339 0.000 1.048 364 V CA -0.197 61.905 62.300 -0.330 0.000 0.967 364 V CB 1.259 32.802 31.823 -0.465 0.000 0.988 364 V HN 0.394 nan 8.190 nan 0.000 0.473 365 R N 5.206 125.386 120.500 -0.534 0.000 2.494 365 R HA 0.832 5.230 4.340 0.098 0.000 0.305 365 R C -1.318 174.726 176.300 -0.427 0.000 0.959 365 R CA -0.639 55.165 56.100 -0.493 0.000 0.864 365 R CB 1.737 31.648 30.300 -0.647 0.000 1.159 365 R HN 0.639 nan 8.270 nan 0.000 0.446 366 L N -1.522 119.609 121.223 -0.154 0.000 2.479 366 L HA 0.612 5.011 4.340 0.098 0.000 0.255 366 L C -0.993 175.883 176.870 0.009 0.000 1.026 366 L CA -0.996 53.839 54.840 -0.009 0.000 0.842 366 L CB 1.572 43.673 42.059 0.070 0.000 1.444 366 L HN 0.275 nan 8.230 nan 0.000 0.409 367 D N 0.345 120.781 120.400 0.060 0.000 2.485 367 D HA 0.450 5.148 4.640 0.098 0.000 0.229 367 D C -1.983 174.278 176.300 -0.064 0.000 1.101 367 D CA -2.031 51.973 54.000 0.007 0.000 0.906 367 D CB 1.583 42.438 40.800 0.092 0.000 1.019 367 D HN 0.299 nan 8.370 nan 0.000 0.516 368 P HA -0.233 nan 4.420 nan 0.000 0.217 368 P C 1.467 178.630 177.300 -0.229 0.000 1.162 368 P CA 1.791 64.608 63.100 -0.472 0.000 0.901 368 P CB 0.149 31.084 31.700 -1.275 0.000 0.793 369 S N -1.262 114.319 115.700 -0.198 0.000 2.383 369 S HA -0.198 4.331 4.470 0.098 0.000 0.229 369 S C 1.975 176.553 174.600 -0.037 0.000 1.030 369 S CA 2.183 60.334 58.200 -0.082 0.000 1.002 369 S CB -2.156 61.008 63.200 -0.059 0.000 0.829 369 S HN 0.351 nan 8.310 nan 0.000 0.467 370 T N -0.226 114.313 114.554 -0.024 0.000 2.978 370 T HA 0.244 4.652 4.350 0.098 0.000 0.262 370 T C 1.792 176.345 174.700 -0.244 0.000 1.063 370 T CA 0.406 62.480 62.100 -0.044 0.000 1.140 370 T CB -0.561 68.393 68.868 0.144 0.000 0.886 370 T HN 0.290 nan 8.240 nan 0.000 0.470 371 L N 0.960 122.119 121.223 -0.107 0.000 1.994 371 L HA -0.057 4.342 4.340 0.098 0.000 0.208 371 L C 2.763 179.624 176.870 -0.016 0.000 1.071 371 L CA 1.448 56.256 54.840 -0.052 0.000 0.745 371 L CB -0.524 41.610 42.059 0.125 0.000 0.892 371 L HN 0.185 nan 8.230 nan 0.000 0.431 372 V N 0.265 120.182 119.914 0.005 0.000 2.282 372 V HA -0.376 3.803 4.120 0.098 0.000 0.249 372 V C 2.583 178.671 176.094 -0.010 0.000 1.057 372 V CA 2.287 64.598 62.300 0.019 0.000 1.032 372 V CB -0.845 31.019 31.823 0.068 0.000 0.645 372 V HN 0.653 nan 8.190 nan 0.000 0.447 373 Q N -0.603 119.188 119.800 -0.015 0.000 2.061 373 Q HA -0.301 4.098 4.340 0.098 0.000 0.204 373 Q C 2.282 178.286 176.000 0.007 0.000 0.984 373 Q CA 2.559 58.361 55.803 -0.002 0.000 0.846 373 Q CB -0.466 28.275 28.738 0.004 0.000 0.902 373 Q HN 0.848 nan 8.270 nan 0.000 0.421 374 W N 1.190 122.309 121.300 -0.301 0.000 2.355 374 W HA -0.213 4.503 4.660 0.094 0.000 0.309 374 W C 1.737 178.164 176.519 -0.154 0.000 1.206 374 W CA 1.026 58.183 57.345 -0.314 0.000 1.284 374 W CB -0.195 28.852 29.460 -0.688 0.000 1.145 374 W HN 0.204 nan 8.180 nan 0.000 0.502 375 L N 1.076 122.123 121.223 -0.294 0.000 2.131 375 L HA -0.231 4.168 4.340 0.098 0.000 0.210 375 L C 1.797 178.493 176.870 -0.289 0.000 1.092 375 L CA 1.159 55.769 54.840 -0.384 0.000 0.759 375 L CB -0.933 41.008 42.059 -0.198 0.000 0.903 375 L HN 0.003 nan 8.230 nan 0.000 0.435 376 N N -0.249 118.344 118.700 -0.178 0.000 2.336 376 N HA 0.000 4.799 4.740 0.098 0.000 0.189 376 N C 0.757 176.199 175.510 -0.112 0.000 1.113 376 N CA 0.223 53.201 53.050 -0.121 0.000 0.858 376 N CB 0.156 38.608 38.487 -0.059 0.000 0.970 376 N HN 0.292 nan 8.380 nan 0.000 0.471 377 S N 0.266 115.873 115.700 -0.155 0.000 2.589 377 S HA 0.104 4.633 4.470 0.098 0.000 0.265 377 S C 1.215 175.751 174.600 -0.107 0.000 1.342 377 S CA -0.328 57.813 58.200 -0.099 0.000 1.005 377 S CB 1.397 64.559 63.200 -0.064 0.000 0.909 377 S HN 0.132 nan 8.310 nan 0.000 0.555 378 E N 1.265 121.438 120.200 -0.044 0.000 2.077 378 E HA -0.128 4.280 4.350 0.098 0.000 0.193 378 E C 2.377 178.952 176.600 -0.041 0.000 0.989 378 E CA 1.225 57.606 56.400 -0.031 0.000 0.800 378 E CB -0.493 29.208 29.700 0.001 0.000 0.746 378 E HN 0.832 nan 8.360 nan 0.000 0.452 379 A N 0.946 123.746 122.820 -0.035 0.000 1.933 379 A HA -0.210 4.168 4.320 0.098 0.000 0.218 379 A C 2.091 179.605 177.584 -0.117 0.000 1.175 379 A CA 1.507 53.531 52.037 -0.023 0.000 0.628 379 A CB -0.357 18.682 19.000 0.065 0.000 0.814 379 A HN 0.190 nan 8.150 nan 0.000 0.444 380 M N -0.620 118.804 119.600 -0.293 0.000 2.156 380 M HA -0.093 4.446 4.480 0.098 0.000 0.264 380 M C 1.963 178.188 176.300 -0.125 0.000 1.067 380 M CA 1.551 56.644 55.300 -0.346 0.000 1.131 380 M CB -0.423 31.832 32.600 -0.575 0.000 1.368 380 M HN 0.378 nan 8.290 nan 0.000 0.416 381 Q N 0.197 119.933 119.800 -0.106 0.000 2.079 381 Q HA -0.191 4.207 4.340 0.098 0.000 0.200 381 Q C 2.145 178.127 176.000 -0.030 0.000 0.974 381 Q CA 1.595 57.363 55.803 -0.059 0.000 0.840 381 Q CB -0.826 27.878 28.738 -0.057 0.000 0.898 381 Q HN 0.633 nan 8.270 nan 0.000 0.430 382 K N 0.113 120.503 120.400 -0.017 0.000 2.057 382 K HA -0.229 4.150 4.320 0.098 0.000 0.207 382 K C 2.069 178.674 176.600 0.009 0.000 1.049 382 K CA 1.501 57.786 56.287 -0.004 0.000 0.931 382 K CB -0.152 32.357 32.500 0.015 0.000 0.714 382 K HN 0.218 nan 8.250 nan 0.000 0.440 383 H N 0.183 119.218 119.070 -0.058 0.000 2.290 383 H HA -0.096 4.519 4.556 0.098 0.000 0.298 383 H C 1.801 177.091 175.328 -0.062 0.000 1.087 383 H CA 2.243 58.263 56.048 -0.047 0.000 1.291 383 H CB -0.172 29.564 29.762 -0.044 0.000 1.369 383 H HN -0.002 nan 8.280 nan 0.000 0.492 384 V N 0.535 120.433 119.914 -0.026 0.000 2.358 384 V HA -0.189 3.990 4.120 0.098 0.000 0.246 384 V C 2.600 178.645 176.094 -0.080 0.000 1.047 384 V CA 1.995 64.288 62.300 -0.013 0.000 1.035 384 V CB -0.529 31.343 31.823 0.082 0.000 0.658 384 V HN 0.337 nan 8.190 nan 0.000 0.452 385 R N 0.588 121.030 120.500 -0.097 0.000 2.096 385 R HA -0.128 4.271 4.340 0.098 0.000 0.235 385 R C 2.186 178.346 176.300 -0.235 0.000 1.127 385 R CA 2.287 58.302 56.100 -0.142 0.000 0.968 385 R CB -1.175 29.063 30.300 -0.103 0.000 0.861 385 R HN 0.485 nan 8.270 nan 0.000 0.440 386 T N 0.942 115.364 114.554 -0.221 0.000 2.708 386 T HA -0.053 4.356 4.350 0.098 0.000 0.266 386 T C 1.701 176.194 174.700 -0.344 0.000 1.037 386 T CA 1.618 63.577 62.100 -0.236 0.000 1.146 386 T CB -0.166 68.623 68.868 -0.131 0.000 0.865 386 T HN 0.133 nan 8.240 nan 0.000 0.435 387 L N -0.742 120.197 121.223 -0.473 0.000 2.005 387 L HA -0.044 4.354 4.340 0.098 0.000 0.207 387 L C 1.927 178.286 176.870 -0.852 0.000 1.072 387 L CA 1.477 55.887 54.840 -0.717 0.000 0.744 387 L CB -0.364 41.004 42.059 -1.153 0.000 0.895 387 L HN 0.324 nan 8.230 nan 0.000 0.433 388 Y N -1.692 118.329 120.300 -0.464 0.000 2.467 388 Y HA 0.237 4.845 4.550 0.097 0.000 0.250 388 Y C 1.385 176.556 175.900 -1.215 0.000 1.155 388 Y CA -0.862 56.750 58.100 -0.813 0.000 1.249 388 Y CB -0.077 38.145 38.460 -0.397 0.000 1.146 388 Y HN 0.005 nan 8.280 nan 0.000 0.524 389 R N 0.824 120.893 120.500 -0.718 0.000 3.731 389 R HA -0.296 4.103 4.340 0.098 0.000 0.488 389 R C -0.026 176.073 176.300 -0.335 0.000 0.241 389 R CA 2.098 57.856 56.100 -0.568 0.000 1.531 389 R CB -1.357 28.487 30.300 -0.760 0.000 0.923 389 R HN 0.456 nan 8.270 nan 0.000 0.596 390 D N -0.262 120.031 120.400 -0.178 0.000 2.696 390 D HA 0.145 4.844 4.640 0.098 0.000 0.269 390 D C 0.805 177.220 176.300 0.192 0.000 1.319 390 D CA -0.252 53.756 54.000 0.013 0.000 0.826 390 D CB -0.076 40.764 40.800 0.066 0.000 1.086 390 D HN 0.168 nan 8.370 nan 0.000 0.481 391 F N 1.452 121.438 119.950 0.060 0.000 2.091 391 F HA -0.077 4.509 4.527 0.098 0.000 0.299 391 F C 1.521 177.322 175.800 0.002 0.000 1.103 391 F CA 0.571 58.596 58.000 0.042 0.000 1.228 391 F CB -0.843 38.173 39.000 0.026 0.000 0.984 391 F HN 0.071 nan 8.300 nan 0.000 0.477 392 V N -3.467 116.558 119.914 0.184 0.000 2.960 392 V HA 0.442 4.620 4.120 0.098 0.000 0.315 392 V C -1.877 174.207 176.094 -0.016 0.000 1.087 392 V CA -1.494 60.849 62.300 0.072 0.000 0.982 392 V CB 1.773 33.640 31.823 0.074 0.000 1.039 392 V HN -0.171 nan 8.190 nan 0.000 0.437 393 P HA 0.112 nan 4.420 nan 0.000 0.231 393 P C 0.070 177.096 177.300 -0.457 0.000 1.168 393 P CA 0.942 63.855 63.100 -0.311 0.000 0.779 393 P CB 0.084 31.518 31.700 -0.442 0.000 0.844 394 H N -1.562 117.529 119.070 0.035 0.000 2.928 394 H HA 0.424 5.039 4.556 0.098 0.000 0.371 394 H C -0.671 174.677 175.328 0.034 0.000 1.186 394 H CA -1.229 54.843 56.048 0.039 0.000 1.134 394 H CB 1.375 31.171 29.762 0.057 0.000 1.824 394 H HN -0.172 nan 8.280 nan 0.000 0.554 395 L N 2.471 123.811 121.223 0.195 0.000 2.462 395 L HA 0.180 4.579 4.340 0.098 0.000 0.272 395 L C 0.359 177.355 176.870 0.210 0.000 1.166 395 L CA 0.318 55.230 54.840 0.120 0.000 0.880 395 L CB 0.202 42.339 42.059 0.129 0.000 1.142 395 L HN 0.846 nan 8.230 nan 0.000 0.473 396 T N 1.694 116.302 114.554 0.089 0.000 2.923 396 T HA 0.274 4.683 4.350 0.098 0.000 0.281 396 T C 0.965 175.710 174.700 0.075 0.000 0.995 396 T CA -0.608 61.586 62.100 0.157 0.000 0.985 396 T CB 0.952 69.859 68.868 0.065 0.000 1.114 396 T HN 0.577 nan 8.240 nan 0.000 0.548 397 L N 0.541 121.836 121.223 0.120 0.000 2.042 397 L HA 0.028 4.427 4.340 0.098 0.000 0.210 397 L C 2.780 179.585 176.870 -0.109 0.000 1.076 397 L CA 1.659 56.439 54.840 -0.100 0.000 0.749 397 L CB -0.806 41.310 42.059 0.095 0.000 0.893 397 L HN 0.618 nan 8.230 nan 0.000 0.432 398 R N -0.979 119.502 120.500 -0.032 0.000 2.120 398 R HA -0.093 4.306 4.340 0.098 0.000 0.234 398 R C 2.090 178.359 176.300 -0.053 0.000 1.123 398 R CA 1.769 57.857 56.100 -0.021 0.000 0.975 398 R CB -0.446 29.863 30.300 0.016 0.000 0.866 398 R HN 0.483 nan 8.270 nan 0.000 0.446 399 M N -0.275 119.232 119.600 -0.156 0.000 2.193 399 M HA -0.117 4.421 4.480 0.098 0.000 0.265 399 M C 2.218 178.469 176.300 -0.081 0.000 1.071 399 M CA 1.009 56.179 55.300 -0.217 0.000 1.140 399 M CB -0.357 31.941 32.600 -0.504 0.000 1.369 399 M HN 0.021 nan 8.290 nan 0.000 0.423 400 L N 1.083 122.215 121.223 -0.153 0.000 2.017 400 L HA -0.157 4.241 4.340 0.098 0.000 0.208 400 L C 2.088 178.878 176.870 -0.134 0.000 1.073 400 L CA 1.967 56.688 54.840 -0.200 0.000 0.745 400 L CB -0.555 41.223 42.059 -0.469 0.000 0.894 400 L HN 0.259 nan 8.230 nan 0.000 0.432 401 E N -0.640 119.489 120.200 -0.118 0.000 2.209 401 E HA -0.228 4.181 4.350 0.098 0.000 0.196 401 E C 1.898 178.515 176.600 0.029 0.000 0.993 401 E CA 1.091 57.465 56.400 -0.043 0.000 0.819 401 E CB -0.082 29.604 29.700 -0.023 0.000 0.745 401 E HN 0.537 nan 8.360 nan 0.000 0.477 402 R N 0.221 120.757 120.500 0.058 0.000 2.334 402 R HA 0.173 4.572 4.340 0.098 0.000 0.216 402 R C 0.286 176.674 176.300 0.147 0.000 0.905 402 R CA -0.175 55.995 56.100 0.117 0.000 1.064 402 R CB 0.212 30.607 30.300 0.157 0.000 1.046 402 R HN 0.077 nan 8.270 nan 0.000 0.508 403 L N 4.513 125.805 121.223 0.114 0.000 2.559 403 L HA 0.078 4.476 4.340 0.098 0.000 0.274 403 L C -1.912 175.043 176.870 0.141 0.000 1.205 403 L CA -1.364 53.545 54.840 0.115 0.000 0.907 403 L CB 0.046 42.129 42.059 0.041 0.000 1.153 403 L HN -0.202 nan 8.230 nan 0.000 0.490 404 P HA 0.149 nan 4.420 nan 0.000 0.286 404 P C -0.797 176.763 177.300 0.433 0.000 1.269 404 P CA -0.276 62.953 63.100 0.214 0.000 0.787 404 P CB 1.618 33.401 31.700 0.139 0.000 0.920 405 V N 5.224 125.355 119.914 0.360 0.000 2.370 405 V HA 0.300 4.479 4.120 0.098 0.000 0.283 405 V C 1.003 177.177 176.094 0.134 0.000 1.023 405 V CA -0.764 61.785 62.300 0.416 0.000 0.857 405 V CB 0.994 33.030 31.823 0.355 0.000 0.985 405 V HN 0.500 nan 8.190 nan 0.000 0.443 406 R N 3.129 123.538 120.500 -0.151 0.000 2.522 406 R HA 0.128 4.527 4.340 0.098 0.000 0.284 406 R C 1.338 177.452 176.300 -0.310 0.000 1.032 406 R CA 0.232 56.099 56.100 -0.387 0.000 1.049 406 R CB 0.265 30.053 30.300 -0.854 0.000 0.956 406 R HN 0.552 nan 8.270 nan 0.000 0.422 407 R N 2.259 122.624 120.500 -0.225 0.000 2.355 407 R HA -0.134 4.265 4.340 0.098 0.000 0.219 407 R C 0.649 176.824 176.300 -0.209 0.000 1.107 407 R CA 1.352 57.367 56.100 -0.141 0.000 1.021 407 R CB -0.018 30.213 30.300 -0.116 0.000 0.852 407 R HN 0.677 nan 8.270 nan 0.000 0.475 408 E N -0.430 119.502 120.200 -0.446 0.000 2.465 408 E HA -0.078 4.331 4.350 0.098 0.000 0.191 408 E C 0.313 176.681 176.600 -0.386 0.000 1.053 408 E CA 0.513 56.640 56.400 -0.455 0.000 0.869 408 E CB 0.193 29.560 29.700 -0.555 0.000 0.977 408 E HN 0.437 nan 8.360 nan 0.000 0.483 409 Y N 1.060 121.346 120.300 -0.023 0.000 2.581 409 Y HA 0.439 5.046 4.550 0.096 0.000 0.271 409 Y C 1.305 177.272 175.900 0.112 0.000 1.100 409 Y CA 0.073 58.187 58.100 0.023 0.000 1.281 409 Y CB 1.003 39.452 38.460 -0.019 0.000 1.237 409 Y HN 0.083 nan 8.280 nan 0.000 0.514 410 G N 0.003 108.976 108.800 0.288 0.000 2.732 410 G HA2 0.518 4.537 3.960 0.098 0.000 0.296 410 G HA3 0.518 4.537 3.960 0.098 0.000 0.296 410 G C -1.764 173.304 174.900 0.281 0.000 1.448 410 G CA -0.695 44.539 45.100 0.224 0.000 0.911 410 G HN 0.021 nan 8.290 nan 0.000 0.528 411 F N -0.674 119.279 119.950 0.006 0.000 2.693 411 F HA 0.706 5.292 4.527 0.098 0.000 0.309 411 F C -1.261 174.573 175.800 0.057 0.000 1.129 411 F CA -1.408 56.600 58.000 0.012 0.000 0.948 411 F CB 1.627 40.620 39.000 -0.012 0.000 1.315 411 F HN 0.670 nan 8.300 nan 0.000 0.447 412 H N 1.369 120.448 119.070 0.014 0.000 2.708 412 H HA 0.671 5.285 4.556 0.098 0.000 0.320 412 H C -1.332 174.030 175.328 0.056 0.000 0.991 412 H CA -0.160 55.845 56.048 -0.072 0.000 1.243 412 H CB 1.405 31.115 29.762 -0.086 0.000 1.446 412 H HN 1.047 nan 8.280 nan 0.000 0.502 413 T N 0.000 114.547 114.554 -0.011 0.000 3.816 413 T HA 0.000 4.409 4.350 0.098 0.000 0.228 413 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 413 T CB 0.000 68.953 68.868 0.142 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658