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 2ibs_1_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTAYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VGEASKYPIH 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 KEGVRLDPSS 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 0.000 176.047 176.094 -0.078 0.000 1.182 21 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 21 V CB 0.000 31.677 31.823 -0.243 0.000 1.184 22 E N 1.812 121.983 120.200 -0.048 0.000 2.260 22 E HA 0.621 4.991 4.350 0.033 0.000 0.266 22 E C -0.994 175.657 176.600 0.085 0.000 0.887 22 E CA -0.792 55.622 56.400 0.025 0.000 0.777 22 E CB 2.090 31.808 29.700 0.030 0.000 1.205 22 E HN 0.471 nan 8.360 nan 0.000 0.414 23 T N 4.390 119.012 114.554 0.114 0.000 2.814 23 T HA 0.219 4.589 4.350 0.033 0.000 0.297 23 T C -2.158 172.619 174.700 0.128 0.000 0.956 23 T CA -1.085 61.158 62.100 0.239 0.000 1.123 23 T CB 0.339 69.358 68.868 0.252 0.000 0.902 23 T HN 0.343 nan 8.240 nan 0.000 0.528 24 P HA 0.103 nan 4.420 nan 0.000 0.265 24 P C -1.852 175.468 177.300 0.033 0.000 1.187 24 P CA -1.258 61.883 63.100 0.069 0.000 0.766 24 P CB 0.096 31.828 31.700 0.054 0.000 0.820 25 P HA -0.211 nan 4.420 nan 0.000 0.215 25 P C 1.335 178.657 177.300 0.036 0.000 1.153 25 P CA 1.482 64.578 63.100 -0.007 0.000 0.853 25 P CB -0.165 31.532 31.700 -0.006 0.000 0.788 26 E N -0.350 119.901 120.200 0.084 0.000 2.204 26 E HA -0.087 4.282 4.350 0.033 0.000 0.194 26 E C 1.875 178.669 176.600 0.322 0.000 0.989 26 E CA 1.142 57.648 56.400 0.176 0.000 0.824 26 E CB -1.361 28.411 29.700 0.120 0.000 0.756 26 E HN 0.129 nan 8.360 nan 0.000 0.477 27 V N 1.635 121.673 119.914 0.207 0.000 2.379 27 V HA -0.179 3.960 4.120 0.033 0.000 0.245 27 V C 2.672 178.858 176.094 0.154 0.000 1.044 27 V CA 1.277 63.632 62.300 0.091 0.000 1.036 27 V CB -0.307 31.492 31.823 -0.039 0.000 0.664 27 V HN 0.086 nan 8.190 nan 0.000 0.453 28 V N 0.362 120.310 119.914 0.057 0.000 2.295 28 V HA -0.252 3.888 4.120 0.033 0.000 0.246 28 V C 2.300 178.425 176.094 0.052 0.000 1.049 28 V CA 2.182 64.444 62.300 -0.065 0.000 1.024 28 V CB -0.757 30.816 31.823 -0.417 0.000 0.648 28 V HN 0.530 nan 8.190 nan 0.000 0.447 29 D N -0.394 120.048 120.400 0.069 0.000 2.149 29 D HA -0.186 4.474 4.640 0.033 0.000 0.198 29 D C 1.862 178.249 176.300 0.145 0.000 0.990 29 D CA 1.299 55.353 54.000 0.090 0.000 0.839 29 D CB -0.318 40.532 40.800 0.084 0.000 0.948 29 D HN 0.482 nan 8.370 nan 0.000 0.460 30 F N 0.848 120.827 119.950 0.049 0.000 2.146 30 F HA -0.055 4.491 4.527 0.032 0.000 0.298 30 F C 2.248 178.020 175.800 -0.048 0.000 1.096 30 F CA 1.086 59.089 58.000 0.006 0.000 1.275 30 F CB -0.217 38.779 39.000 -0.006 0.000 1.008 30 F HN -0.163 nan 8.300 nan 0.000 0.480 31 M N -0.803 118.734 119.600 -0.105 0.000 2.200 31 M HA -0.140 4.359 4.480 0.033 0.000 0.265 31 M C 2.003 178.277 176.300 -0.044 0.000 1.066 31 M CA 1.140 56.349 55.300 -0.151 0.000 1.127 31 M CB -0.435 32.255 32.600 0.149 0.000 1.379 31 M HN -0.009 nan 8.290 nan 0.000 0.420 32 V N 0.206 120.178 119.914 0.096 0.000 2.515 32 V HA -0.214 3.925 4.120 0.033 0.000 0.250 32 V C 2.482 178.673 176.094 0.162 0.000 1.058 32 V CA 2.061 64.489 62.300 0.213 0.000 1.064 32 V CB -0.879 31.079 31.823 0.226 0.000 0.675 32 V HN 0.616 nan 8.190 nan 0.000 0.461 33 S N -0.218 115.484 115.700 0.004 0.000 2.474 33 S HA -0.035 4.454 4.470 0.033 0.000 0.235 33 S C 1.715 176.254 174.600 -0.102 0.000 0.997 33 S CA 1.184 59.365 58.200 -0.031 0.000 0.949 33 S CB -0.407 62.754 63.200 -0.065 0.000 0.766 33 S HN 0.563 nan 8.310 nan 0.000 0.517 34 L N 0.743 121.835 121.223 -0.220 0.000 2.513 34 L HA 0.416 4.775 4.340 0.033 0.000 0.222 34 L C 1.337 178.149 176.870 -0.097 0.000 1.096 34 L CA 0.080 54.767 54.840 -0.256 0.000 0.857 34 L CB -0.357 41.396 42.059 -0.510 0.000 1.026 34 L HN 0.328 nan 8.230 nan 0.000 0.469 35 A N 0.776 123.598 122.820 0.003 0.000 2.388 35 A HA 0.448 4.787 4.320 0.033 0.000 0.257 35 A C -0.173 177.445 177.584 0.056 0.000 1.095 35 A CA 0.030 52.101 52.037 0.058 0.000 0.791 35 A CB 0.333 19.432 19.000 0.165 0.000 1.029 35 A HN 0.252 nan 8.150 nan 0.000 0.489 36 E N -0.320 119.888 120.200 0.013 0.000 2.314 36 E HA 0.637 5.007 4.350 0.033 0.000 0.272 36 E C -1.014 175.592 176.600 0.011 0.000 0.884 36 E CA -0.655 55.745 56.400 -0.001 0.000 0.753 36 E CB 2.352 32.052 29.700 -0.001 0.000 1.213 36 E HN 0.930 nan 8.360 nan 0.000 0.432 37 A N 2.969 125.835 122.820 0.076 0.000 2.517 37 A HA 0.628 4.968 4.320 0.033 0.000 0.297 37 A C -2.681 175.048 177.584 0.242 0.000 1.050 37 A CA -1.245 50.868 52.037 0.126 0.000 0.694 37 A CB 1.091 20.126 19.000 0.059 0.000 1.277 37 A HN 0.402 nan 8.150 nan 0.000 0.400 38 P HA 0.362 nan 4.420 nan 0.000 0.272 38 P C -0.380 177.011 177.300 0.153 0.000 1.230 38 P CA -0.442 62.739 63.100 0.135 0.000 0.788 38 P CB 0.508 32.250 31.700 0.070 0.000 0.949 39 R N 0.497 121.008 120.500 0.017 0.000 2.522 39 R HA 0.344 4.704 4.340 0.033 0.000 0.284 39 R C 1.459 177.683 176.300 -0.127 0.000 1.032 39 R CA 1.652 57.654 56.100 -0.164 0.000 1.049 39 R CB -1.103 29.109 30.300 -0.147 0.000 0.956 39 R HN 0.861 nan 8.270 nan 0.000 0.422 40 G N 2.036 110.707 108.800 -0.214 0.000 2.179 40 G HA2 -0.242 3.737 3.960 0.033 0.000 0.260 40 G HA3 -0.242 3.737 3.960 0.033 0.000 0.260 40 G C 0.489 175.395 174.900 0.010 0.000 0.977 40 G CA 0.008 45.055 45.100 -0.089 0.000 0.641 40 G HN 0.963 nan 8.290 nan 0.000 0.533 41 G N -0.462 108.399 108.800 0.102 0.000 2.594 41 G HA2 0.487 4.466 3.960 0.033 0.000 0.243 41 G HA3 0.487 4.466 3.960 0.033 0.000 0.243 41 G C 0.195 175.156 174.900 0.102 0.000 1.229 41 G CA -0.502 44.672 45.100 0.123 0.000 0.843 41 G HN 0.538 nan 8.290 nan 0.000 0.578 42 R N -0.004 120.540 120.500 0.074 0.000 2.202 42 R HA 0.357 4.717 4.340 0.033 0.000 0.334 42 R C -0.784 175.644 176.300 0.214 0.000 1.036 42 R CA -0.424 55.757 56.100 0.135 0.000 0.878 42 R CB 1.467 31.793 30.300 0.043 0.000 1.067 42 R HN 0.220 nan 8.270 nan 0.000 0.457 43 V N 5.477 125.437 119.914 0.075 0.000 2.384 43 V HA 0.323 4.462 4.120 0.033 0.000 0.287 43 V C -0.602 175.515 176.094 0.038 0.000 1.020 43 V CA -0.846 61.403 62.300 -0.085 0.000 0.850 43 V CB 1.435 32.996 31.823 -0.437 0.000 0.987 43 V HN 0.493 nan 8.190 nan 0.000 0.436 44 L N 4.177 125.338 121.223 -0.104 0.000 2.341 44 L HA 0.635 4.994 4.340 0.033 0.000 0.278 44 L C -0.305 176.461 176.870 -0.173 0.000 1.005 44 L CA -0.017 54.673 54.840 -0.250 0.000 0.818 44 L CB 1.821 43.377 42.059 -0.838 0.000 1.259 44 L HN 0.778 nan 8.230 nan 0.000 0.418 45 E N 6.437 126.558 120.200 -0.132 0.000 2.141 45 E HA 0.467 4.837 4.350 0.033 0.000 0.259 45 E C -2.555 173.888 176.600 -0.263 0.000 0.883 45 E CA -2.208 54.098 56.400 -0.157 0.000 0.744 45 E CB 1.372 31.038 29.700 -0.058 0.000 1.150 45 E HN 0.408 nan 8.360 nan 0.000 0.420 46 P HA 0.134 nan 4.420 nan 0.000 0.277 46 P C -0.708 176.393 177.300 -0.331 0.000 1.240 46 P CA 0.071 62.818 63.100 -0.588 0.000 0.798 46 P CB 1.188 32.121 31.700 -1.278 0.000 0.979 47 A N 1.295 124.004 122.820 -0.185 0.000 2.687 47 A HA -0.256 4.083 4.320 0.033 0.000 0.299 47 A C 1.485 178.963 177.584 -0.178 0.000 1.497 47 A CA 1.046 52.997 52.037 -0.143 0.000 0.751 47 A CB -2.433 16.430 19.000 -0.229 0.000 1.048 47 A HN 0.797 nan 8.150 nan 0.000 0.464 48 C N -2.944 116.261 119.300 -0.158 0.000 2.457 48 C HA 0.406 4.886 4.460 0.033 0.000 0.278 48 C C 2.441 177.343 174.990 -0.147 0.000 1.309 48 C CA 0.935 59.866 59.018 -0.145 0.000 1.735 48 C CB -1.264 26.399 27.740 -0.128 0.000 1.992 48 C HN 2.664 nan 8.230 nan 0.000 0.493 49 A N 2.393 125.153 122.820 -0.100 0.000 5.093 49 A HA -0.401 3.938 4.320 0.033 0.000 0.329 49 A C 1.662 179.229 177.584 -0.028 0.000 1.836 49 A CA 2.428 54.440 52.037 -0.041 0.000 0.707 49 A CB -2.425 16.586 19.000 0.019 0.000 1.389 49 A HN 1.230 nan 8.150 nan 0.000 0.383 50 H N 1.387 120.424 119.070 -0.055 0.000 2.548 50 H HA 0.385 4.960 4.556 0.032 0.000 0.265 50 H C 1.294 176.588 175.328 -0.057 0.000 0.969 50 H CA 1.306 57.316 56.048 -0.062 0.000 1.155 50 H CB -0.733 28.996 29.762 -0.055 0.000 1.394 50 H HN 2.504 nan 8.280 nan 0.000 0.570 51 G N 2.924 111.457 108.800 -0.445 0.000 2.401 51 G HA2 -0.193 3.786 3.960 0.033 0.000 0.283 51 G HA3 -0.193 3.786 3.960 0.033 0.000 0.283 51 G C -1.527 173.244 174.900 -0.214 0.000 1.117 51 G CA 0.032 44.984 45.100 -0.248 0.000 1.051 51 G HN 0.427 nan 8.290 nan 0.000 0.510 52 P HA -0.013 nan 4.420 nan 0.000 0.221 52 P C 1.526 178.731 177.300 -0.159 0.000 1.150 52 P CA 0.765 63.729 63.100 -0.226 0.000 0.800 52 P CB 0.006 31.533 31.700 -0.289 0.000 0.787 53 F N -0.330 119.600 119.950 -0.034 0.000 2.293 53 F HA 0.028 4.574 4.527 0.032 0.000 0.297 53 F C 2.494 178.368 175.800 0.123 0.000 1.089 53 F CA 0.834 58.858 58.000 0.041 0.000 1.377 53 F CB -1.001 38.001 39.000 0.004 0.000 1.051 53 F HN -0.266 nan 8.300 nan 0.000 0.511 54 L N -0.462 120.935 121.223 0.290 0.000 2.093 54 L HA -0.152 4.208 4.340 0.033 0.000 0.208 54 L C 2.428 179.444 176.870 0.242 0.000 1.085 54 L CA 1.239 56.271 54.840 0.321 0.000 0.755 54 L CB -0.542 41.707 42.059 0.317 0.000 0.904 54 L HN 0.021 nan 8.230 nan 0.000 0.435 55 R N 0.070 120.712 120.500 0.237 0.000 2.075 55 R HA -0.083 4.277 4.340 0.033 0.000 0.232 55 R C 2.458 178.801 176.300 0.070 0.000 1.126 55 R CA 1.316 57.531 56.100 0.192 0.000 0.963 55 R CB -0.508 29.900 30.300 0.180 0.000 0.858 55 R HN 0.319 nan 8.270 nan 0.000 0.435 56 A N 0.492 123.360 122.820 0.080 0.000 1.930 56 A HA -0.150 4.189 4.320 0.033 0.000 0.217 56 A C 1.938 179.587 177.584 0.108 0.000 1.175 56 A CA 0.893 52.959 52.037 0.049 0.000 0.627 56 A CB -0.520 18.480 19.000 -0.000 0.000 0.815 56 A HN 0.350 nan 8.150 nan 0.000 0.443 57 F N 0.259 120.263 119.950 0.090 0.000 2.186 57 F HA -0.063 4.484 4.527 0.033 0.000 0.299 57 F C 2.332 178.229 175.800 0.162 0.000 1.090 57 F CA 1.766 59.880 58.000 0.188 0.000 1.307 57 F CB -0.125 39.022 39.000 0.245 0.000 1.019 57 F HN 0.164 nan 8.300 nan 0.000 0.489 58 R N 0.232 120.806 120.500 0.124 0.000 2.075 58 R HA -0.125 4.234 4.340 0.033 0.000 0.232 58 R C 2.177 178.393 176.300 -0.139 0.000 1.126 58 R CA 1.479 57.529 56.100 -0.082 0.000 0.963 58 R CB -0.221 29.680 30.300 -0.665 0.000 0.858 58 R HN 0.219 nan 8.270 nan 0.000 0.435 59 E N 0.005 120.124 120.200 -0.136 0.000 2.110 59 E HA -0.158 4.211 4.350 0.033 0.000 0.193 59 E C 1.720 178.221 176.600 -0.165 0.000 0.988 59 E CA 1.318 57.642 56.400 -0.126 0.000 0.804 59 E CB -0.027 29.622 29.700 -0.086 0.000 0.745 59 E HN 0.437 nan 8.360 nan 0.000 0.458 60 A N 0.078 122.747 122.820 -0.252 0.000 1.935 60 A HA -0.072 4.268 4.320 0.033 0.000 0.214 60 A C 1.387 178.620 177.584 -0.585 0.000 1.178 60 A CA 1.081 52.847 52.037 -0.452 0.000 0.640 60 A CB -0.306 18.326 19.000 -0.613 0.000 0.825 60 A HN 0.230 nan 8.150 nan 0.000 0.447 61 H N -2.113 116.777 119.070 -0.300 0.000 3.046 61 H HA 0.447 5.022 4.556 0.032 0.000 0.262 61 H C 0.981 176.331 175.328 0.035 0.000 1.044 61 H CA 0.363 56.265 56.048 -0.243 0.000 1.209 61 H CB 0.852 30.211 29.762 -0.672 0.000 1.507 61 H HN 0.764 nan 8.280 nan 0.000 0.507 62 G N 0.098 108.975 108.800 0.129 0.000 2.483 62 G HA2 -0.232 3.747 3.960 0.033 0.000 0.521 62 G HA3 -0.232 3.747 3.960 0.033 0.000 0.521 62 G C 0.761 175.828 174.900 0.278 0.000 1.278 62 G CA -0.098 45.091 45.100 0.147 0.000 0.965 62 G HN 0.306 nan 8.290 nan 0.000 0.504 63 T N -2.494 112.151 114.554 0.152 0.000 3.040 63 T HA 0.572 4.942 4.350 0.033 0.000 0.250 63 T C 1.501 176.320 174.700 0.199 0.000 1.058 63 T CA 1.467 63.677 62.100 0.184 0.000 0.988 63 T CB 0.518 69.393 68.868 0.011 0.000 0.993 63 T HN 2.105 nan 8.240 nan 0.000 0.519 64 A N 1.188 123.978 122.820 -0.049 0.000 3.118 64 A HA 0.608 4.947 4.320 0.033 0.000 0.256 64 A C -0.893 176.350 177.584 -0.568 0.000 1.667 64 A CA -0.584 51.301 52.037 -0.253 0.000 1.338 64 A CB -1.082 17.744 19.000 -0.290 0.000 1.127 64 A HN 0.625 nan 8.150 nan 0.000 0.634 65 Y N -1.782 118.504 120.300 -0.023 0.000 2.625 65 Y HA 0.531 5.101 4.550 0.033 0.000 0.338 65 Y C 0.204 175.949 175.900 -0.257 0.000 1.123 65 Y CA -1.121 56.842 58.100 -0.229 0.000 1.046 65 Y CB 1.504 39.655 38.460 -0.515 0.000 1.299 65 Y HN 0.332 nan 8.280 nan 0.000 0.464 66 R N 1.718 122.195 120.500 -0.038 0.000 2.230 66 R HA 0.446 4.805 4.340 0.033 0.000 0.337 66 R C -1.852 174.467 176.300 0.032 0.000 1.063 66 R CA -0.282 55.852 56.100 0.057 0.000 0.935 66 R CB -0.079 30.280 30.300 0.099 0.000 1.121 66 R HN 0.490 nan 8.270 nan 0.000 0.486 67 F N 3.839 123.987 119.950 0.331 0.000 2.420 67 F HA 0.320 4.866 4.527 0.032 0.000 0.352 67 F C 0.082 176.047 175.800 0.274 0.000 1.108 67 F CA -0.405 57.794 58.000 0.331 0.000 1.162 67 F CB 1.419 40.721 39.000 0.504 0.000 1.118 67 F HN 0.065 nan 8.300 nan 0.000 0.510 68 V N 2.006 122.150 119.914 0.382 0.000 2.789 68 V HA 0.855 4.995 4.120 0.033 0.000 0.311 68 V C -0.044 176.116 176.094 0.110 0.000 1.073 68 V CA -0.918 61.539 62.300 0.263 0.000 0.921 68 V CB 1.942 33.995 31.823 0.384 0.000 1.009 68 V HN 0.886 nan 8.190 nan 0.000 0.426 69 G N 1.931 110.744 108.800 0.022 0.000 2.617 69 G HA2 0.655 4.634 3.960 0.033 0.000 0.306 69 G HA3 0.655 4.634 3.960 0.033 0.000 0.306 69 G C -1.571 173.224 174.900 -0.175 0.000 1.360 69 G CA -0.549 44.502 45.100 -0.081 0.000 0.983 69 G HN 0.547 nan 8.290 nan 0.000 0.496 70 V N 1.483 121.243 119.914 -0.256 0.000 2.448 70 V HA 0.675 4.814 4.120 0.033 0.000 0.295 70 V C -0.483 175.497 176.094 -0.190 0.000 1.025 70 V CA -0.622 61.483 62.300 -0.325 0.000 0.859 70 V CB 1.500 33.020 31.823 -0.505 0.000 0.988 70 V HN 0.874 nan 8.190 nan 0.000 0.431 71 E N 3.211 123.326 120.200 -0.141 0.000 2.308 71 E HA 0.451 4.821 4.350 0.033 0.000 0.275 71 E C -0.176 176.404 176.600 -0.034 0.000 0.890 71 E CA -0.531 55.827 56.400 -0.070 0.000 0.754 71 E CB 2.071 31.729 29.700 -0.069 0.000 1.207 71 E HN 0.485 nan 8.360 nan 0.000 0.426 72 I N 1.608 122.184 120.570 0.011 0.000 2.703 72 I HA 0.139 4.328 4.170 0.033 0.000 0.259 72 I C -0.067 176.064 176.117 0.024 0.000 1.151 72 I CA 0.402 61.724 61.300 0.037 0.000 1.470 72 I CB 0.518 38.571 38.000 0.087 0.000 1.112 72 I HN 0.474 nan 8.210 nan 0.000 0.437 73 D N 0.523 120.929 120.400 0.010 0.000 2.329 73 D HA 0.193 4.852 4.640 0.033 0.000 0.232 73 D C -1.806 174.492 176.300 -0.002 0.000 1.088 73 D CA -2.531 51.473 54.000 0.006 0.000 0.835 73 D CB 1.675 42.476 40.800 0.001 0.000 1.078 73 D HN -0.043 nan 8.370 nan 0.000 0.495 74 P HA -0.113 nan 4.420 nan 0.000 0.219 74 P C 0.781 178.078 177.300 -0.006 0.000 1.146 74 P CA 1.147 64.245 63.100 -0.003 0.000 0.808 74 P CB 0.309 32.011 31.700 0.003 0.000 0.779 75 K N -0.886 119.511 120.400 -0.005 0.000 2.217 75 K HA 0.060 4.399 4.320 0.033 0.000 0.202 75 K C 1.976 178.570 176.600 -0.010 0.000 1.051 75 K CA 1.163 57.445 56.287 -0.008 0.000 0.952 75 K CB -0.259 32.237 32.500 -0.007 0.000 0.736 75 K HN 0.077 nan 8.250 nan 0.000 0.453 76 A N 0.992 123.807 122.820 -0.009 0.000 1.984 76 A HA 0.040 4.380 4.320 0.033 0.000 0.214 76 A C 0.843 178.425 177.584 -0.004 0.000 1.173 76 A CA -0.080 51.954 52.037 -0.005 0.000 0.673 76 A CB -0.038 18.956 19.000 -0.010 0.000 0.830 76 A HN 0.198 nan 8.150 nan 0.000 0.453 77 L N 1.398 122.610 121.223 -0.017 0.000 2.530 77 L HA 0.279 4.638 4.340 0.033 0.000 0.273 77 L C -0.949 175.904 176.870 -0.028 0.000 1.141 77 L CA 0.526 55.348 54.840 -0.030 0.000 0.905 77 L CB 0.047 42.083 42.059 -0.039 0.000 1.202 77 L HN 0.195 nan 8.230 nan 0.000 0.473 78 D N 4.742 125.126 120.400 -0.027 0.000 2.823 78 D HA 0.259 4.919 4.640 0.033 0.000 0.255 78 D C -1.097 175.164 176.300 -0.064 0.000 1.257 78 D CA -0.196 53.784 54.000 -0.032 0.000 0.803 78 D CB 0.157 40.955 40.800 -0.005 0.000 1.384 78 D HN 0.398 nan 8.370 nan 0.000 0.541 79 L N 1.616 122.765 121.223 -0.123 0.000 2.343 79 L HA 0.616 4.976 4.340 0.033 0.000 0.275 79 L C -1.676 174.998 176.870 -0.325 0.000 1.056 79 L CA -1.745 52.957 54.840 -0.231 0.000 0.804 79 L CB 0.971 42.892 42.059 -0.230 0.000 1.203 79 L HN 0.115 nan 8.230 nan 0.000 0.440 80 P HA 0.146 nan 4.420 nan 0.000 0.272 80 P C -2.176 174.733 177.300 -0.651 0.000 1.230 80 P CA -1.123 61.578 63.100 -0.666 0.000 0.788 80 P CB -0.008 31.024 31.700 -1.113 0.000 0.949 81 P HA -0.123 nan 4.420 nan 0.000 0.223 81 P C 0.930 178.205 177.300 -0.042 0.000 1.144 81 P CA 1.171 64.184 63.100 -0.146 0.000 0.783 81 P CB -0.343 31.341 31.700 -0.027 0.000 0.771 82 W N -1.276 120.058 121.300 0.056 0.000 2.905 82 W HA 0.487 5.167 4.660 0.032 0.000 0.251 82 W C -0.000 176.611 176.519 0.153 0.000 1.305 82 W CA -0.196 57.207 57.345 0.097 0.000 1.465 82 W CB -0.611 28.897 29.460 0.079 0.000 1.122 82 W HN -0.132 nan 8.180 nan 0.000 0.659 83 A N 1.646 124.474 122.820 0.013 0.000 2.324 83 A HA 0.371 4.710 4.320 0.033 0.000 0.330 83 A C -0.571 177.054 177.584 0.069 0.000 1.165 83 A CA -0.643 51.475 52.037 0.135 0.000 0.813 83 A CB 1.259 20.189 19.000 -0.117 0.000 1.197 83 A HN 0.205 nan 8.150 nan 0.000 0.484 84 E N 1.616 121.909 120.200 0.156 0.000 2.194 84 E HA 0.424 4.794 4.350 0.033 0.000 0.284 84 E C 0.127 176.763 176.600 0.060 0.000 1.035 84 E CA -0.256 56.211 56.400 0.112 0.000 0.836 84 E CB 0.861 30.660 29.700 0.167 0.000 1.070 84 E HN 0.737 nan 8.360 nan 0.000 0.401 85 G N 4.747 113.554 108.800 0.012 0.000 2.343 85 G HA2 0.518 4.498 3.960 0.033 0.000 0.319 85 G HA3 0.518 4.498 3.960 0.033 0.000 0.319 85 G C -0.575 174.310 174.900 -0.024 0.000 1.126 85 G CA -0.524 44.559 45.100 -0.027 0.000 0.889 85 G HN 0.535 nan 8.290 nan 0.000 0.457 86 I N 2.128 122.651 120.570 -0.079 0.000 2.418 86 I HA 0.232 4.421 4.170 0.033 0.000 0.287 86 I C -0.265 175.770 176.117 -0.137 0.000 1.008 86 I CA -0.552 60.686 61.300 -0.103 0.000 1.104 86 I CB 2.236 40.124 38.000 -0.185 0.000 1.264 86 I HN 0.168 nan 8.210 nan 0.000 0.438 87 L N 6.944 128.126 121.223 -0.068 0.000 2.312 87 L HA 0.681 5.040 4.340 0.033 0.000 0.287 87 L C 0.174 177.020 176.870 -0.040 0.000 1.091 87 L CA 0.076 54.888 54.840 -0.048 0.000 0.846 87 L CB 0.316 42.368 42.059 -0.011 0.000 1.219 87 L HN 0.770 nan 8.230 nan 0.000 0.439 88 A N 2.435 125.215 122.820 -0.067 0.000 2.601 88 A HA 0.380 4.720 4.320 0.033 0.000 0.291 88 A C -1.560 176.042 177.584 0.030 0.000 1.075 88 A CA -0.731 51.292 52.037 -0.022 0.000 0.671 88 A CB 1.400 20.346 19.000 -0.090 0.000 1.277 88 A HN 0.444 nan 8.150 nan 0.000 0.417 89 D N 0.716 121.186 120.400 0.116 0.000 2.338 89 D HA 0.230 4.890 4.640 0.033 0.000 0.255 89 D C 0.783 177.206 176.300 0.205 0.000 1.237 89 D CA -0.246 53.864 54.000 0.184 0.000 0.883 89 D CB 0.171 41.110 40.800 0.231 0.000 1.087 89 D HN 0.401 nan 8.370 nan 0.000 0.485 90 F N 4.256 124.215 119.950 0.015 0.000 2.154 90 F HA -0.167 4.378 4.527 0.031 0.000 0.301 90 F C 1.585 177.400 175.800 0.025 0.000 1.087 90 F CA 1.337 59.326 58.000 -0.018 0.000 1.274 90 F CB 0.002 38.890 39.000 -0.187 0.000 1.009 90 F HN 0.461 nan 8.300 nan 0.000 0.485 91 L N -0.425 120.722 121.223 -0.127 0.000 2.291 91 L HA -0.109 4.251 4.340 0.033 0.000 0.214 91 L C 1.435 178.352 176.870 0.077 0.000 1.120 91 L CA 0.745 55.556 54.840 -0.050 0.000 0.799 91 L CB -0.383 41.649 42.059 -0.045 0.000 0.925 91 L HN 0.185 nan 8.230 nan 0.000 0.446 92 L N -2.045 119.253 121.223 0.126 0.000 3.014 92 L HA 0.155 4.515 4.340 0.033 0.000 0.263 92 L C -0.177 176.765 176.870 0.121 0.000 1.207 92 L CA -0.521 54.376 54.840 0.095 0.000 1.017 92 L CB 0.204 42.350 42.059 0.145 0.000 1.360 92 L HN 0.186 nan 8.230 nan 0.000 0.560 93 W N 2.229 123.470 121.300 -0.098 0.000 2.316 93 W HA 0.303 4.982 4.660 0.031 0.000 0.311 93 W C 0.064 176.544 176.519 -0.063 0.000 1.217 93 W CA -0.333 56.980 57.345 -0.054 0.000 1.199 93 W CB 0.880 30.328 29.460 -0.021 0.000 1.202 93 W HN -0.107 nan 8.180 nan 0.000 0.528 94 E N 7.763 127.708 120.200 -0.424 0.000 2.346 94 E HA 0.218 4.588 4.350 0.033 0.000 0.239 94 E C -2.051 174.129 176.600 -0.700 0.000 0.943 94 E CA -1.585 54.511 56.400 -0.507 0.000 0.751 94 E CB 0.789 30.349 29.700 -0.234 0.000 1.241 94 E HN 0.354 nan 8.360 nan 0.000 0.423 95 P HA 0.155 nan 4.420 nan 0.000 0.274 95 P C 0.937 178.034 177.300 -0.339 0.000 1.246 95 P CA -0.288 62.376 63.100 -0.727 0.000 0.795 95 P CB 1.092 32.266 31.700 -0.878 0.000 1.006 96 G N 0.104 108.789 108.800 -0.191 0.000 2.404 96 G HA2 -0.100 3.880 3.960 0.033 0.000 0.214 96 G HA3 -0.100 3.880 3.960 0.033 0.000 0.214 96 G C 0.476 175.278 174.900 -0.164 0.000 1.189 96 G CA 0.467 45.485 45.100 -0.137 0.000 0.789 96 G HN 0.651 nan 8.290 nan 0.000 0.533 97 E N -0.378 119.693 120.200 -0.215 0.000 2.235 97 E HA 0.603 4.973 4.350 0.033 0.000 0.265 97 E C -0.187 176.180 176.600 -0.390 0.000 0.940 97 E CA -0.845 55.401 56.400 -0.257 0.000 0.819 97 E CB 1.973 31.524 29.700 -0.248 0.000 1.206 97 E HN 0.210 nan 8.360 nan 0.000 0.409 98 A N 1.920 124.567 122.820 -0.290 0.000 2.249 98 A HA 0.519 4.859 4.320 0.033 0.000 0.281 98 A C -0.948 176.404 177.584 -0.386 0.000 1.127 98 A CA -0.140 51.769 52.037 -0.213 0.000 0.833 98 A CB 0.244 19.211 19.000 -0.055 0.000 1.140 98 A HN 0.496 nan 8.150 nan 0.000 0.502 99 F N -1.008 118.964 119.950 0.036 0.000 2.546 99 F HA 0.324 4.872 4.527 0.033 0.000 0.320 99 F C 0.941 176.755 175.800 0.023 0.000 1.076 99 F CA -0.501 57.526 58.000 0.045 0.000 0.928 99 F CB 2.086 41.137 39.000 0.085 0.000 1.189 99 F HN 0.666 nan 8.300 nan 0.000 0.465 100 D N 1.006 121.516 120.400 0.183 0.000 2.183 100 D HA 0.035 4.695 4.640 0.033 0.000 0.205 100 D C -0.143 176.191 176.300 0.057 0.000 0.962 100 D CA 1.216 55.270 54.000 0.090 0.000 0.849 100 D CB 0.667 41.503 40.800 0.060 0.000 0.978 100 D HN 0.163 nan 8.370 nan 0.000 0.488 101 L N 0.799 122.046 121.223 0.039 0.000 2.436 101 L HA 0.430 4.790 4.340 0.033 0.000 0.268 101 L C -1.658 175.168 176.870 -0.073 0.000 0.974 101 L CA -0.484 54.314 54.840 -0.070 0.000 0.826 101 L CB 2.302 44.211 42.059 -0.251 0.000 1.291 101 L HN -0.222 nan 8.230 nan 0.000 0.406 102 I N 6.215 126.737 120.570 -0.080 0.000 2.436 102 I HA 0.554 4.744 4.170 0.033 0.000 0.289 102 I C -1.258 174.813 176.117 -0.076 0.000 1.010 102 I CA -0.792 60.449 61.300 -0.098 0.000 1.098 102 I CB 1.771 39.719 38.000 -0.085 0.000 1.266 102 I HN 0.475 nan 8.210 nan 0.000 0.434 103 L N 4.237 125.438 121.223 -0.037 0.000 2.415 103 L HA 1.132 5.491 4.340 0.033 0.000 0.256 103 L C -0.153 176.550 176.870 -0.278 0.000 1.010 103 L CA -0.729 54.082 54.840 -0.048 0.000 0.826 103 L CB 1.182 43.180 42.059 -0.100 0.000 1.405 103 L HN 0.765 nan 8.230 nan 0.000 0.410 104 G N 0.439 108.797 108.800 -0.737 0.000 2.350 104 G HA2 0.111 4.091 3.960 0.033 0.000 0.282 104 G HA3 0.111 4.091 3.960 0.033 0.000 0.282 104 G C -2.019 172.190 174.900 -1.152 0.000 1.314 104 G CA -0.553 43.689 45.100 -1.429 0.000 0.915 104 G HN 0.978 nan 8.290 nan 0.000 0.499 105 N N 1.666 119.884 118.700 -0.804 0.000 2.564 105 N HA 0.552 5.311 4.740 0.033 0.000 0.248 105 N C -2.418 172.685 175.510 -0.678 0.000 0.986 105 N CA -1.511 51.217 53.050 -0.538 0.000 0.921 105 N CB 1.978 40.354 38.487 -0.185 0.000 1.136 105 N HN 0.388 nan 8.380 nan 0.000 0.509 106 P HA 0.257 nan 4.420 nan 0.000 0.274 106 P C -2.847 173.933 177.300 -0.866 0.000 1.237 106 P CA -1.212 61.297 63.100 -0.985 0.000 0.793 106 P CB 0.443 31.596 31.700 -0.911 0.000 0.977 107 P HA 0.121 nan 4.420 nan 0.000 0.271 107 P C -1.010 176.086 177.300 -0.340 0.000 1.218 107 P CA 0.365 63.072 63.100 -0.654 0.000 0.780 107 P CB 0.145 31.565 31.700 -0.468 0.000 0.901 108 Y N 0.408 120.576 120.300 -0.220 0.000 2.487 108 Y HA 0.772 5.342 4.550 0.032 0.000 0.337 108 Y C 1.149 177.025 175.900 -0.040 0.000 1.076 108 Y CA -1.090 56.969 58.100 -0.068 0.000 1.115 108 Y CB 1.525 39.938 38.460 -0.078 0.000 1.235 108 Y HN 0.807 nan 8.280 nan 0.000 0.468 109 G N 0.917 109.828 108.800 0.185 0.000 2.312 109 G HA2 0.207 4.187 3.960 0.033 0.000 0.347 109 G HA3 0.207 4.187 3.960 0.033 0.000 0.347 109 G C -1.776 173.151 174.900 0.044 0.000 1.564 109 G CA -1.234 43.927 45.100 0.103 0.000 0.981 109 G HN 0.566 nan 8.290 nan 0.000 0.678 110 I N 0.677 121.274 120.570 0.045 0.000 2.474 110 I HA 0.310 4.500 4.170 0.033 0.000 0.287 110 I C 0.747 176.861 176.117 -0.005 0.000 1.048 110 I CA -0.841 60.426 61.300 -0.055 0.000 1.383 110 I CB 1.595 39.486 38.000 -0.182 0.000 1.412 110 I HN 0.256 nan 8.210 nan 0.000 0.531 111 V N 6.108 126.046 119.914 0.040 0.000 2.427 111 V HA 0.655 4.794 4.120 0.033 0.000 0.268 111 V C 0.668 176.805 176.094 0.072 0.000 1.046 111 V CA 0.141 62.528 62.300 0.146 0.000 0.970 111 V CB 0.074 32.100 31.823 0.339 0.000 1.001 111 V HN 1.039 nan 8.190 nan 0.000 0.476 112 G N 3.545 112.447 108.800 0.170 0.000 2.430 112 G HA2 0.380 4.360 3.960 0.033 0.000 0.300 112 G HA3 0.380 4.360 3.960 0.033 0.000 0.300 112 G C -1.006 174.144 174.900 0.416 0.000 1.330 112 G CA -0.797 44.453 45.100 0.250 0.000 0.813 112 G HN 0.587 nan 8.290 nan 0.000 0.487 113 E N -0.012 120.422 120.200 0.390 0.000 2.502 113 E HA 0.309 4.679 4.350 0.033 0.000 0.261 113 E C 1.638 178.365 176.600 0.211 0.000 0.974 113 E CA 0.533 57.077 56.400 0.241 0.000 0.936 113 E CB 0.980 30.782 29.700 0.171 0.000 0.926 113 E HN 0.714 nan 8.360 nan 0.000 0.459 114 A N 3.389 126.216 122.820 0.010 0.000 2.024 114 A HA -0.214 4.125 4.320 0.033 0.000 0.220 114 A C 2.066 179.637 177.584 -0.021 0.000 1.164 114 A CA 1.906 53.831 52.037 -0.186 0.000 0.643 114 A CB -0.593 18.072 19.000 -0.558 0.000 0.806 114 A HN 0.709 nan 8.150 nan 0.000 0.451 115 S N -1.508 114.178 115.700 -0.023 0.000 2.481 115 S HA -0.018 4.471 4.470 0.033 0.000 0.231 115 S C 1.539 176.098 174.600 -0.068 0.000 0.996 115 S CA 1.506 59.687 58.200 -0.031 0.000 0.942 115 S CB 0.043 63.228 63.200 -0.025 0.000 0.768 115 S HN 0.481 nan 8.310 nan 0.000 0.520 116 K N -0.542 119.782 120.400 -0.126 0.000 2.504 116 K HA 0.399 4.739 4.320 0.033 0.000 0.203 116 K C -0.786 175.500 176.600 -0.525 0.000 1.350 116 K CA 0.044 56.089 56.287 -0.404 0.000 0.953 116 K CB 0.531 32.638 32.500 -0.656 0.000 1.243 116 K HN 0.467 nan 8.250 nan 0.000 0.534 117 Y N -0.034 120.353 120.300 0.145 0.000 2.524 117 Y HA 0.339 4.888 4.550 -0.002 0.000 0.344 117 Y C -1.870 174.138 175.900 0.180 0.000 1.012 117 Y CA -2.360 55.824 58.100 0.141 0.000 1.068 117 Y CB 1.985 40.521 38.460 0.128 0.000 1.249 117 Y HN -0.119 nan 8.280 nan 0.000 0.468 118 P HA 0.041 nan 4.420 nan 0.000 0.239 118 P C -0.095 176.891 177.300 -0.524 0.000 1.188 118 P CA 1.052 64.119 63.100 -0.055 0.000 0.794 118 P CB 1.048 32.751 31.700 0.005 0.000 0.937 119 I N 1.604 121.985 120.570 -0.315 0.000 2.312 119 I HA 0.220 4.410 4.170 0.033 0.000 0.290 119 I C -0.078 175.913 176.117 -0.209 0.000 1.008 119 I CA -0.923 60.208 61.300 -0.282 0.000 1.226 119 I CB -0.135 37.860 38.000 -0.009 0.000 1.371 119 I HN 0.017 nan 8.210 nan 0.000 0.468 120 H N 5.302 124.421 119.070 0.081 0.000 2.762 120 H HA 0.624 5.197 4.556 0.029 0.000 0.310 120 H C -0.189 175.128 175.328 -0.020 0.000 1.004 120 H CA -0.804 55.266 56.048 0.037 0.000 1.267 120 H CB 1.700 31.466 29.762 0.007 0.000 1.437 120 H HN 0.449 nan 8.280 nan 0.000 0.498 121 V N -0.348 119.613 119.914 0.079 0.000 3.102 121 V HA 0.530 4.670 4.120 0.033 0.000 0.312 121 V C -0.143 175.922 176.094 -0.048 0.000 1.135 121 V CA -1.381 60.896 62.300 -0.037 0.000 1.022 121 V CB 1.352 33.190 31.823 0.026 0.000 1.056 121 V HN 0.499 nan 8.190 nan 0.000 0.436 122 F N 0.946 120.906 119.950 0.017 0.000 2.628 122 F HA 0.172 4.718 4.527 0.033 0.000 0.362 122 F C 1.956 177.736 175.800 -0.033 0.000 1.148 122 F CA 0.654 58.651 58.000 -0.006 0.000 1.352 122 F CB 0.578 39.563 39.000 -0.025 0.000 1.081 122 F HN 0.775 nan 8.300 nan 0.000 0.605 123 K N 2.207 122.728 120.400 0.201 0.000 2.103 123 K HA -0.229 4.111 4.320 0.033 0.000 0.207 123 K C 1.990 178.596 176.600 0.009 0.000 1.048 123 K CA 1.383 57.717 56.287 0.079 0.000 0.930 123 K CB -0.214 32.325 32.500 0.065 0.000 0.716 123 K HN 0.780 nan 8.250 nan 0.000 0.444 124 A N 0.398 123.226 122.820 0.014 0.000 1.969 124 A HA -0.081 4.259 4.320 0.033 0.000 0.218 124 A C 2.139 179.660 177.584 -0.105 0.000 1.169 124 A CA 1.377 53.380 52.037 -0.056 0.000 0.635 124 A CB -0.335 18.619 19.000 -0.077 0.000 0.810 124 A HN 0.171 nan 8.150 nan 0.000 0.445 125 V N 0.079 119.940 119.914 -0.088 0.000 2.379 125 V HA -0.211 3.928 4.120 0.033 0.000 0.245 125 V C 2.466 178.235 176.094 -0.542 0.000 1.044 125 V CA 2.173 64.314 62.300 -0.265 0.000 1.036 125 V CB -0.593 31.123 31.823 -0.178 0.000 0.664 125 V HN 0.633 nan 8.190 nan 0.000 0.453 126 K N -0.031 120.169 120.400 -0.334 0.000 2.147 126 K HA -0.217 4.122 4.320 0.033 0.000 0.205 126 K C 1.764 178.178 176.600 -0.310 0.000 1.049 126 K CA 1.696 57.816 56.287 -0.279 0.000 0.936 126 K CB -0.161 32.310 32.500 -0.048 0.000 0.722 126 K HN 0.431 nan 8.250 nan 0.000 0.446 127 D N 0.927 121.185 120.400 -0.237 0.000 2.144 127 D HA -0.141 4.519 4.640 0.033 0.000 0.199 127 D C 1.859 178.015 176.300 -0.240 0.000 0.984 127 D CA 0.831 54.699 54.000 -0.221 0.000 0.834 127 D CB -0.051 40.660 40.800 -0.148 0.000 0.955 127 D HN 0.226 nan 8.370 nan 0.000 0.465 128 L N -0.173 120.903 121.223 -0.246 0.000 2.141 128 L HA -0.182 4.177 4.340 0.033 0.000 0.209 128 L C 2.268 179.046 176.870 -0.153 0.000 1.094 128 L CA 0.776 55.492 54.840 -0.206 0.000 0.763 128 L CB -0.329 41.615 42.059 -0.191 0.000 0.908 128 L HN 0.074 nan 8.230 nan 0.000 0.437 129 Y N 0.638 120.792 120.300 -0.243 0.000 2.163 129 Y HA -0.193 4.375 4.550 0.030 0.000 0.288 129 Y C 2.568 178.200 175.900 -0.447 0.000 1.136 129 Y CA 0.699 58.662 58.100 -0.227 0.000 1.147 129 Y CB -0.776 37.573 38.460 -0.185 0.000 0.987 129 Y HN 0.086 nan 8.280 nan 0.000 0.509 130 K N 0.257 120.296 120.400 -0.601 0.000 2.103 130 K HA -0.218 4.122 4.320 0.033 0.000 0.207 130 K C 2.183 178.594 176.600 -0.315 0.000 1.048 130 K CA 1.616 57.502 56.287 -0.669 0.000 0.930 130 K CB -0.149 31.966 32.500 -0.642 0.000 0.716 130 K HN 0.182 nan 8.250 nan 0.000 0.444 131 K N 0.661 120.898 120.400 -0.272 0.000 2.097 131 K HA -0.090 4.250 4.320 0.033 0.000 0.205 131 K C 2.050 178.497 176.600 -0.255 0.000 1.050 131 K CA 1.156 57.313 56.287 -0.216 0.000 0.938 131 K CB -0.020 32.367 32.500 -0.189 0.000 0.718 131 K HN 0.127 nan 8.250 nan 0.000 0.442 132 A N 0.385 122.968 122.820 -0.396 0.000 1.968 132 A HA 0.043 4.383 4.320 0.033 0.000 0.217 132 A C 0.212 177.396 177.584 -0.667 0.000 1.169 132 A CA 0.633 52.286 52.037 -0.640 0.000 0.638 132 A CB -0.073 18.320 19.000 -1.011 0.000 0.812 132 A HN 0.198 nan 8.150 nan 0.000 0.446 133 F N 0.043 119.955 119.950 -0.064 0.000 2.402 133 F HA 0.332 4.879 4.527 0.034 0.000 0.355 133 F C 1.457 177.203 175.800 -0.090 0.000 1.123 133 F CA -0.517 57.449 58.000 -0.057 0.000 1.021 133 F CB 1.518 40.575 39.000 0.095 0.000 1.160 133 F HN 0.106 nan 8.300 nan 0.000 0.451 134 S N -0.681 115.024 115.700 0.008 0.000 2.489 134 S HA -0.123 4.367 4.470 0.033 0.000 0.228 134 S C 1.608 176.155 174.600 -0.088 0.000 0.995 134 S CA 0.983 59.157 58.200 -0.044 0.000 0.934 134 S CB -0.723 62.455 63.200 -0.036 0.000 0.771 134 S HN 0.717 nan 8.310 nan 0.000 0.522 135 T N -3.428 111.025 114.554 -0.168 0.000 3.107 135 T HA 0.090 4.459 4.350 0.033 0.000 0.249 135 T C 0.358 174.704 174.700 -0.590 0.000 1.096 135 T CA -0.597 61.349 62.100 -0.258 0.000 1.012 135 T CB -0.508 68.220 68.868 -0.232 0.000 0.977 135 T HN 0.512 nan 8.240 nan 0.000 0.527 136 W N 3.267 124.119 121.300 -0.746 0.000 2.489 136 W HA 0.375 5.058 4.660 0.037 0.000 0.327 136 W C -0.188 175.934 176.519 -0.662 0.000 1.436 136 W CA -0.033 56.681 57.345 -1.050 0.000 1.315 136 W CB 0.044 29.253 29.460 -0.419 0.000 1.373 136 W HN 0.201 nan 8.180 nan 0.000 0.557 137 K N 4.890 124.862 120.400 -0.714 0.000 2.501 137 K HA 0.465 4.805 4.320 0.033 0.000 0.252 137 K C 0.558 177.042 176.600 -0.193 0.000 0.934 137 K CA 0.235 56.366 56.287 -0.261 0.000 0.797 137 K CB 1.205 33.572 32.500 -0.221 0.000 1.270 137 K HN 0.682 nan 8.250 nan 0.000 0.431 138 G N 3.476 112.243 108.800 -0.055 0.000 2.583 138 G HA2 -0.381 3.599 3.960 0.033 0.000 0.292 138 G HA3 -0.381 3.599 3.960 0.033 0.000 0.292 138 G C 0.498 175.393 174.900 -0.008 0.000 1.203 138 G CA 0.524 45.602 45.100 -0.036 0.000 0.987 138 G HN 0.710 nan 8.290 nan 0.000 0.554 139 K N -0.975 119.380 120.400 -0.075 0.000 2.155 139 K HA 0.186 4.526 4.320 0.033 0.000 0.203 139 K C 1.237 177.716 176.600 -0.201 0.000 1.052 139 K CA 0.871 57.097 56.287 -0.101 0.000 0.948 139 K CB 0.034 32.421 32.500 -0.188 0.000 0.728 139 K HN 0.641 nan 8.250 nan 0.000 0.448 140 Y N 0.399 120.358 120.300 -0.570 0.000 2.855 140 Y HA -0.379 4.188 4.550 0.028 0.000 0.414 140 Y C -0.197 175.287 175.900 -0.692 0.000 1.503 140 Y CA 0.402 57.956 58.100 -0.910 0.000 1.572 140 Y CB -0.472 37.030 38.460 -1.596 0.000 1.659 140 Y HN 0.241 nan 8.280 nan 0.000 0.429 141 N N 0.020 117.999 118.700 -1.202 0.000 2.396 141 N HA 0.289 5.049 4.740 0.033 0.000 0.275 141 N C 0.015 175.130 175.510 -0.659 0.000 1.218 141 N CA -0.174 52.442 53.050 -0.722 0.000 0.812 141 N CB 1.617 39.762 38.487 -0.569 0.000 1.592 141 N HN 0.582 nan 8.380 nan 0.000 0.480 142 L N 2.574 123.648 121.223 -0.248 0.000 2.083 142 L HA -0.083 4.276 4.340 0.033 0.000 0.209 142 L C 2.121 178.990 176.870 -0.000 0.000 1.083 142 L CA 1.790 56.597 54.840 -0.055 0.000 0.752 142 L CB -0.923 41.164 42.059 0.045 0.000 0.899 142 L HN 0.738 nan 8.230 nan 0.000 0.433 143 Y N -2.238 118.008 120.300 -0.090 0.000 2.373 143 Y HA 0.191 4.757 4.550 0.027 0.000 0.293 143 Y C 2.085 177.929 175.900 -0.093 0.000 1.129 143 Y CA 0.795 58.855 58.100 -0.066 0.000 1.226 143 Y CB -1.394 37.022 38.460 -0.073 0.000 1.000 143 Y HN -0.008 nan 8.280 nan 0.000 0.549 144 G N 0.788 109.127 108.800 -0.769 0.000 2.402 144 G HA2 -0.172 3.807 3.960 0.033 0.000 0.216 144 G HA3 -0.172 3.807 3.960 0.033 0.000 0.216 144 G C 1.823 176.571 174.900 -0.254 0.000 1.162 144 G CA 1.039 45.779 45.100 -0.600 0.000 0.777 144 G HN 0.631 nan 8.290 nan 0.000 0.539 145 A N 0.299 122.938 122.820 -0.303 0.000 1.898 145 A HA 0.143 4.483 4.320 0.033 0.000 0.216 145 A C 2.151 179.439 177.584 -0.493 0.000 1.181 145 A CA 1.196 52.861 52.037 -0.620 0.000 0.620 145 A CB -0.539 18.033 19.000 -0.713 0.000 0.819 145 A HN 0.268 nan 8.150 nan 0.000 0.442 146 F N -0.031 119.806 119.950 -0.187 0.000 2.171 146 F HA -0.129 4.417 4.527 0.032 0.000 0.300 146 F C 2.114 178.076 175.800 0.270 0.000 1.090 146 F CA 1.419 59.526 58.000 0.179 0.000 1.293 146 F CB -0.335 38.794 39.000 0.216 0.000 1.013 146 F HN 0.112 nan 8.300 nan 0.000 0.486 147 L N -0.487 120.899 121.223 0.271 0.000 2.027 147 L HA -0.218 4.142 4.340 0.033 0.000 0.206 147 L C 2.518 179.354 176.870 -0.057 0.000 1.074 147 L CA 1.641 56.513 54.840 0.054 0.000 0.745 147 L CB -0.569 41.448 42.059 -0.070 0.000 0.898 147 L HN 0.153 nan 8.230 nan 0.000 0.433 148 E N 0.250 120.383 120.200 -0.111 0.000 2.072 148 E HA -0.281 4.088 4.350 0.033 0.000 0.191 148 E C 2.125 178.731 176.600 0.010 0.000 0.985 148 E CA 1.105 57.406 56.400 -0.165 0.000 0.801 148 E CB 0.194 29.679 29.700 -0.358 0.000 0.750 148 E HN 0.122 nan 8.360 nan 0.000 0.452 149 K N 0.835 121.257 120.400 0.037 0.000 2.057 149 K HA -0.102 4.238 4.320 0.033 0.000 0.207 149 K C 1.762 178.408 176.600 0.078 0.000 1.049 149 K CA 1.543 57.877 56.287 0.079 0.000 0.931 149 K CB -0.490 31.943 32.500 -0.112 0.000 0.714 149 K HN 0.163 nan 8.250 nan 0.000 0.440 150 A N -0.038 122.891 122.820 0.182 0.000 1.898 150 A HA -0.085 4.255 4.320 0.033 0.000 0.216 150 A C 2.319 179.946 177.584 0.072 0.000 1.181 150 A CA 1.758 53.903 52.037 0.181 0.000 0.620 150 A CB -0.742 18.227 19.000 -0.052 0.000 0.819 150 A HN 0.123 nan 8.150 nan 0.000 0.442 151 V N 0.156 120.080 119.914 0.018 0.000 2.343 151 V HA -0.263 3.876 4.120 0.033 0.000 0.247 151 V C 2.575 178.756 176.094 0.144 0.000 1.051 151 V CA 2.196 64.519 62.300 0.037 0.000 1.036 151 V CB -0.825 30.962 31.823 -0.060 0.000 0.654 151 V HN 0.520 nan 8.190 nan 0.000 0.451 152 R N -0.446 120.155 120.500 0.169 0.000 2.189 152 R HA 0.005 4.364 4.340 0.033 0.000 0.223 152 R C 1.959 178.320 176.300 0.101 0.000 1.092 152 R CA 0.983 57.169 56.100 0.144 0.000 0.989 152 R CB -0.206 30.166 30.300 0.121 0.000 0.876 152 R HN 0.441 nan 8.270 nan 0.000 0.457 153 L N 0.511 121.808 121.223 0.125 0.000 2.567 153 L HA 0.090 4.450 4.340 0.033 0.000 0.225 153 L C 0.104 177.111 176.870 0.228 0.000 1.119 153 L CA -0.336 54.609 54.840 0.175 0.000 0.871 153 L CB 0.093 42.307 42.059 0.257 0.000 1.036 153 L HN 0.041 nan 8.230 nan 0.000 0.459 154 L N 1.000 122.332 121.223 0.181 0.000 2.380 154 L HA 0.138 4.497 4.340 0.033 0.000 0.273 154 L C 0.544 177.487 176.870 0.120 0.000 1.138 154 L CA 0.303 55.246 54.840 0.172 0.000 0.832 154 L CB 0.561 42.730 42.059 0.183 0.000 1.124 154 L HN 0.000 nan 8.230 nan 0.000 0.454 155 K N 5.071 125.528 120.400 0.095 0.000 2.276 155 K HA 0.190 4.529 4.320 0.033 0.000 0.259 155 K C -2.157 174.472 176.600 0.048 0.000 1.001 155 K CA -1.425 54.892 56.287 0.050 0.000 0.927 155 K CB 0.058 32.576 32.500 0.029 0.000 0.969 155 K HN 0.426 nan 8.250 nan 0.000 0.490 156 P HA -0.094 nan 4.420 nan 0.000 0.260 156 P C 0.463 177.767 177.300 0.006 0.000 1.185 156 P CA 0.812 63.923 63.100 0.017 0.000 0.763 156 P CB 0.342 32.046 31.700 0.008 0.000 0.776 157 G N 2.238 111.033 108.800 -0.009 0.000 2.176 157 G HA2 -0.175 3.804 3.960 0.033 0.000 0.253 157 G HA3 -0.175 3.804 3.960 0.033 0.000 0.253 157 G C 0.544 175.435 174.900 -0.015 0.000 0.979 157 G CA -0.152 44.934 45.100 -0.024 0.000 0.641 157 G HN 0.884 nan 8.290 nan 0.000 0.530 158 G N -0.868 107.940 108.800 0.013 0.000 2.527 158 G HA2 0.577 4.557 3.960 0.033 0.000 0.248 158 G HA3 0.577 4.557 3.960 0.033 0.000 0.248 158 G C -0.057 174.857 174.900 0.024 0.000 1.231 158 G CA 0.343 45.465 45.100 0.036 0.000 0.838 158 G HN 0.998 nan 8.290 nan 0.000 0.570 159 V N 1.852 121.777 119.914 0.019 0.000 2.513 159 V HA 0.509 4.649 4.120 0.033 0.000 0.299 159 V C -0.252 175.850 176.094 0.014 0.000 1.035 159 V CA -0.722 61.581 62.300 0.005 0.000 0.889 159 V CB 1.435 33.245 31.823 -0.021 0.000 0.988 159 V HN 0.683 nan 8.190 nan 0.000 0.440 160 L N 5.952 127.200 121.223 0.043 0.000 2.362 160 L HA 0.819 5.179 4.340 0.033 0.000 0.275 160 L C -0.862 175.984 176.870 -0.041 0.000 0.998 160 L CA -0.090 54.718 54.840 -0.053 0.000 0.820 160 L CB 2.027 44.035 42.059 -0.084 0.000 1.270 160 L HN 0.431 nan 8.230 nan 0.000 0.415 161 V N 5.574 125.452 119.914 -0.059 0.000 2.398 161 V HA 0.490 4.630 4.120 0.033 0.000 0.282 161 V C -0.851 175.361 176.094 0.196 0.000 1.014 161 V CA -0.381 61.937 62.300 0.030 0.000 0.838 161 V CB 0.844 32.661 31.823 -0.009 0.000 1.018 161 V HN 0.520 nan 8.190 nan 0.000 0.432 162 F N 2.667 122.576 119.950 -0.068 0.000 2.538 162 F HA 0.696 5.242 4.527 0.031 0.000 0.325 162 F C 0.043 175.822 175.800 -0.035 0.000 1.066 162 F CA -1.575 56.364 58.000 -0.102 0.000 0.946 162 F CB 2.241 41.194 39.000 -0.078 0.000 1.199 162 F HN 0.245 nan 8.300 nan 0.000 0.473 163 V N 5.488 125.446 119.914 0.074 0.000 2.357 163 V HA 0.797 4.937 4.120 0.033 0.000 0.284 163 V C -1.161 174.983 176.094 0.083 0.000 1.018 163 V CA -0.372 61.999 62.300 0.119 0.000 0.841 163 V CB 1.100 33.051 31.823 0.213 0.000 0.991 163 V HN 0.611 nan 8.190 nan 0.000 0.437 164 V N 4.520 124.410 119.914 -0.041 0.000 3.130 164 V HA 0.797 4.937 4.120 0.033 0.000 0.310 164 V C -2.892 172.844 176.094 -0.597 0.000 1.158 164 V CA -2.731 59.278 62.300 -0.485 0.000 1.029 164 V CB 1.896 33.406 31.823 -0.521 0.000 1.057 164 V HN 0.642 nan 8.190 nan 0.000 0.436 165 P HA 0.295 nan 4.420 nan 0.000 0.270 165 P C 0.389 177.486 177.300 -0.338 0.000 1.223 165 P CA 0.392 63.099 63.100 -0.655 0.000 0.785 165 P CB 0.731 31.975 31.700 -0.760 0.000 0.923 166 A N 1.131 123.823 122.820 -0.213 0.000 2.238 166 A HA -0.043 4.297 4.320 0.033 0.000 0.208 166 A C 1.767 179.125 177.584 -0.377 0.000 1.177 166 A CA 1.299 53.145 52.037 -0.318 0.000 0.804 166 A CB -1.517 17.359 19.000 -0.207 0.000 0.823 166 A HN 0.619 nan 8.150 nan 0.000 0.482 167 T N -2.358 112.102 114.554 -0.157 0.000 2.915 167 T HA -0.186 4.183 4.350 0.033 0.000 0.269 167 T C 1.722 176.359 174.700 -0.105 0.000 1.071 167 T CA 1.148 63.230 62.100 -0.030 0.000 1.132 167 T CB -0.671 68.265 68.868 0.115 0.000 0.878 167 T HN 0.841 nan 8.240 nan 0.000 0.479 168 W N 1.709 122.758 121.300 -0.418 0.000 2.699 168 W HA 0.177 4.853 4.660 0.027 0.000 0.249 168 W C 1.109 177.572 176.519 -0.093 0.000 1.280 168 W CA -0.246 56.793 57.345 -0.509 0.000 1.345 168 W CB -0.893 28.165 29.460 -0.671 0.000 1.128 168 W HN 0.258 nan 8.180 nan 0.000 0.642 169 L N 1.509 122.249 121.223 -0.805 0.000 2.156 169 L HA -0.164 4.195 4.340 0.033 0.000 0.208 169 L C 2.440 179.205 176.870 -0.174 0.000 1.095 169 L CA 1.632 56.032 54.840 -0.733 0.000 0.770 169 L CB -0.740 40.721 42.059 -0.997 0.000 0.914 169 L HN -0.003 nan 8.230 nan 0.000 0.439 170 V N -4.724 115.187 119.914 -0.005 0.000 3.359 170 V HA 0.225 4.364 4.120 0.033 0.000 0.245 170 V C 1.046 177.245 176.094 0.175 0.000 1.247 170 V CA -0.334 62.055 62.300 0.148 0.000 1.145 170 V CB -0.021 31.948 31.823 0.244 0.000 0.906 170 V HN 0.036 nan 8.190 nan 0.000 0.464 171 L N 1.210 122.574 121.223 0.236 0.000 2.436 171 L HA 0.373 4.733 4.340 0.033 0.000 0.265 171 L C 1.808 178.833 176.870 0.258 0.000 1.168 171 L CA -0.216 54.787 54.840 0.272 0.000 0.815 171 L CB 0.676 42.965 42.059 0.383 0.000 1.109 171 L HN 0.135 nan 8.230 nan 0.000 0.462 172 E N 0.885 121.174 120.200 0.148 0.000 2.106 172 E HA -0.173 4.197 4.350 0.033 0.000 0.192 172 E C 1.232 177.854 176.600 0.037 0.000 0.984 172 E CA 1.071 57.525 56.400 0.089 0.000 0.806 172 E CB 0.079 29.805 29.700 0.043 0.000 0.750 172 E HN 0.627 nan 8.360 nan 0.000 0.458 173 D N -0.461 119.905 120.400 -0.057 0.000 2.311 173 D HA -0.142 4.517 4.640 0.033 0.000 0.212 173 D C 0.604 176.673 176.300 -0.385 0.000 0.972 173 D CA 0.747 54.572 54.000 -0.292 0.000 0.887 173 D CB -0.138 40.342 40.800 -0.533 0.000 0.915 173 D HN 0.163 nan 8.370 nan 0.000 0.497 174 F N -1.058 118.982 119.950 0.149 0.000 2.668 174 F HA 0.432 4.975 4.527 0.026 0.000 0.301 174 F C 1.793 177.715 175.800 0.204 0.000 1.106 174 F CA -0.446 57.679 58.000 0.210 0.000 1.289 174 F CB -0.033 39.117 39.000 0.250 0.000 1.006 174 F HN -0.147 nan 8.300 nan 0.000 0.535 175 A N 0.380 123.344 122.820 0.239 0.000 1.902 175 A HA -0.104 4.236 4.320 0.033 0.000 0.217 175 A C 2.140 179.809 177.584 0.141 0.000 1.181 175 A CA 1.470 53.613 52.037 0.176 0.000 0.623 175 A CB -0.670 18.391 19.000 0.102 0.000 0.818 175 A HN 0.421 nan 8.150 nan 0.000 0.443 176 L N -1.123 120.161 121.223 0.101 0.000 2.141 176 L HA -0.120 4.240 4.340 0.033 0.000 0.209 176 L C 2.520 179.475 176.870 0.141 0.000 1.094 176 L CA 0.884 55.769 54.840 0.076 0.000 0.763 176 L CB -0.440 41.615 42.059 -0.006 0.000 0.908 176 L HN 0.463 nan 8.230 nan 0.000 0.437 177 L N -0.106 121.238 121.223 0.202 0.000 2.027 177 L HA -0.167 4.193 4.340 0.033 0.000 0.206 177 L C 2.751 179.809 176.870 0.313 0.000 1.074 177 L CA 1.652 56.644 54.840 0.254 0.000 0.745 177 L CB -0.417 41.843 42.059 0.336 0.000 0.898 177 L HN 0.066 nan 8.230 nan 0.000 0.433 178 R N -0.386 120.334 120.500 0.367 0.000 2.081 178 R HA -0.173 4.186 4.340 0.033 0.000 0.235 178 R C 2.174 178.475 176.300 0.002 0.000 1.131 178 R CA 1.862 58.193 56.100 0.385 0.000 0.960 178 R CB -0.391 30.182 30.300 0.455 0.000 0.856 178 R HN 0.531 nan 8.270 nan 0.000 0.436 179 E N -0.189 120.012 120.200 0.002 0.000 2.106 179 E HA -0.193 4.176 4.350 0.033 0.000 0.192 179 E C 1.643 178.243 176.600 -0.001 0.000 0.984 179 E CA 1.028 57.376 56.400 -0.086 0.000 0.806 179 E CB -0.146 29.543 29.700 -0.018 0.000 0.750 179 E HN 0.210 nan 8.360 nan 0.000 0.458 180 F N 1.316 121.245 119.950 -0.035 0.000 2.075 180 F HA -0.194 4.353 4.527 0.034 0.000 0.297 180 F C 1.871 177.673 175.800 0.002 0.000 1.113 180 F CA 1.411 59.402 58.000 -0.015 0.000 1.218 180 F CB -0.182 38.813 39.000 -0.009 0.000 0.984 180 F HN -0.088 nan 8.300 nan 0.000 0.472 181 L N -0.000 121.287 121.223 0.106 0.000 2.083 181 L HA -0.198 4.162 4.340 0.033 0.000 0.209 181 L C 2.744 179.770 176.870 0.261 0.000 1.083 181 L CA 1.186 56.095 54.840 0.114 0.000 0.752 181 L CB -1.213 41.024 42.059 0.298 0.000 0.899 181 L HN 0.257 nan 8.230 nan 0.000 0.433 182 A N -0.334 122.504 122.820 0.030 0.000 2.015 182 A HA -0.200 4.139 4.320 0.033 0.000 0.219 182 A C 2.467 180.049 177.584 -0.003 0.000 1.163 182 A CA 1.463 53.466 52.037 -0.057 0.000 0.646 182 A CB -0.471 18.146 19.000 -0.639 0.000 0.806 182 A HN 0.351 nan 8.150 nan 0.000 0.448 183 R N -0.887 119.573 120.500 -0.067 0.000 2.173 183 R HA 0.003 4.362 4.340 0.033 0.000 0.208 183 R C 1.247 177.502 176.300 -0.074 0.000 1.035 183 R CA 0.814 56.867 56.100 -0.078 0.000 1.004 183 R CB 0.061 30.294 30.300 -0.111 0.000 0.917 183 R HN 0.384 nan 8.270 nan 0.000 0.462 184 E N -0.507 119.637 120.200 -0.093 0.000 2.318 184 E HA 0.148 4.517 4.350 0.033 0.000 0.193 184 E C 0.694 177.414 176.600 0.200 0.000 0.998 184 E CA 0.779 57.164 56.400 -0.026 0.000 0.859 184 E CB 1.169 30.705 29.700 -0.274 0.000 0.812 184 E HN 0.473 nan 8.360 nan 0.000 0.492 185 G N 0.871 109.790 108.800 0.199 0.000 2.392 185 G HA2 0.201 4.181 3.960 0.033 0.000 0.260 185 G HA3 0.201 4.181 3.960 0.033 0.000 0.260 185 G C -1.466 173.388 174.900 -0.078 0.000 1.226 185 G CA -0.581 44.449 45.100 -0.116 0.000 0.913 185 G HN 0.047 nan 8.290 nan 0.000 0.483 186 K N -0.527 119.699 120.400 -0.290 0.000 2.164 186 K HA 0.788 5.128 4.320 0.033 0.000 0.258 186 K C -1.217 175.356 176.600 -0.045 0.000 0.951 186 K CA -0.560 55.687 56.287 -0.067 0.000 0.844 186 K CB 2.095 34.566 32.500 -0.048 0.000 1.099 186 K HN 0.375 nan 8.250 nan 0.000 0.435 187 T N 1.254 115.906 114.554 0.163 0.000 2.848 187 T HA 0.315 4.684 4.350 0.033 0.000 0.285 187 T C -0.900 173.880 174.700 0.133 0.000 0.995 187 T CA -0.799 61.440 62.100 0.233 0.000 0.970 187 T CB 1.608 70.697 68.868 0.369 0.000 0.976 187 T HN 0.546 nan 8.240 nan 0.000 0.441 188 S N 1.855 117.644 115.700 0.148 0.000 2.473 188 S HA 0.657 5.147 4.470 0.033 0.000 0.307 188 S C -0.476 174.144 174.600 0.034 0.000 1.094 188 S CA -0.661 57.587 58.200 0.080 0.000 1.070 188 S CB 1.210 64.442 63.200 0.055 0.000 1.019 188 S HN 0.513 nan 8.310 nan 0.000 0.480 189 V N 4.345 124.229 119.914 -0.050 0.000 2.448 189 V HA 0.443 4.582 4.120 0.033 0.000 0.295 189 V C -1.561 174.514 176.094 -0.032 0.000 1.025 189 V CA -0.640 61.676 62.300 0.027 0.000 0.859 189 V CB 0.962 32.760 31.823 -0.041 0.000 0.988 189 V HN 0.849 nan 8.190 nan 0.000 0.431 190 Y N 4.002 124.456 120.300 0.256 0.000 2.345 190 Y HA 0.420 4.989 4.550 0.032 0.000 0.331 190 Y C -0.273 175.776 175.900 0.248 0.000 0.959 190 Y CA -0.880 57.409 58.100 0.315 0.000 1.204 190 Y CB 1.066 39.717 38.460 0.318 0.000 1.135 190 Y HN 0.679 nan 8.280 nan 0.000 0.477 191 Y N 4.157 124.639 120.300 0.304 0.000 2.496 191 Y HA 0.223 4.791 4.550 0.030 0.000 0.334 191 Y C 0.047 175.984 175.900 0.062 0.000 1.080 191 Y CA 0.085 58.294 58.100 0.181 0.000 1.355 191 Y CB 0.571 39.180 38.460 0.248 0.000 1.193 191 Y HN 0.746 nan 8.280 nan 0.000 0.523 192 L N 5.109 125.968 121.223 -0.606 0.000 2.445 192 L HA 0.371 4.730 4.340 0.033 0.000 0.207 192 L C 1.358 177.762 176.870 -0.776 0.000 1.053 192 L CA 0.529 55.004 54.840 -0.608 0.000 0.841 192 L CB -0.439 41.275 42.059 -0.575 0.000 1.074 192 L HN 1.006 nan 8.230 nan 0.000 0.479 193 G N 0.691 108.855 108.800 -1.061 0.000 2.545 193 G HA2 -0.210 3.769 3.960 0.033 0.000 0.216 193 G HA3 -0.210 3.769 3.960 0.033 0.000 0.216 193 G C -0.432 174.297 174.900 -0.284 0.000 1.314 193 G CA -0.595 44.115 45.100 -0.651 0.000 0.906 193 G HN 0.224 nan 8.290 nan 0.000 0.563 194 E N 1.235 121.359 120.200 -0.126 0.000 1.775 194 E HA 0.263 4.632 4.350 0.033 0.000 0.266 194 E C 1.484 178.027 176.600 -0.095 0.000 1.191 194 E CA 0.466 56.831 56.400 -0.059 0.000 1.048 194 E CB 0.503 30.202 29.700 -0.000 0.000 1.081 194 E HN 0.983 nan 8.360 nan 0.000 0.434 195 V N -1.301 118.478 119.914 -0.225 0.000 3.621 195 V HA 0.213 4.353 4.120 0.033 0.000 0.285 195 V C 0.193 176.070 176.094 -0.361 0.000 1.346 195 V CA -0.093 62.029 62.300 -0.297 0.000 1.104 195 V CB -0.568 31.006 31.823 -0.415 0.000 0.913 195 V HN 0.167 nan 8.190 nan 0.000 0.432 196 F N 2.637 122.587 119.950 -0.000 0.000 2.361 196 F HA 0.686 5.232 4.527 0.031 0.000 0.364 196 F C -2.259 173.542 175.800 0.002 0.000 1.120 196 F CA -3.122 54.881 58.000 0.004 0.000 1.102 196 F CB 0.649 39.654 39.000 0.007 0.000 1.183 196 F HN -0.002 nan 8.300 nan 0.000 0.476 197 P HA -0.006 nan 4.420 nan 0.000 0.266 197 P C -0.053 177.297 177.300 0.084 0.000 1.195 197 P CA 0.046 63.200 63.100 0.090 0.000 0.768 197 P CB 0.483 32.221 31.700 0.062 0.000 0.838 198 Q N 0.181 120.014 119.800 0.054 0.000 2.436 198 Q HA -0.268 4.091 4.340 0.033 0.000 0.264 198 Q C -0.967 175.056 176.000 0.040 0.000 1.093 198 Q CA 1.502 57.328 55.803 0.037 0.000 0.994 198 Q CB -2.022 26.729 28.738 0.021 0.000 1.434 198 Q HN 0.410 nan 8.270 nan 0.000 0.520 199 K N 1.139 121.582 120.400 0.071 0.000 2.507 199 K HA 0.395 4.734 4.320 0.033 0.000 0.252 199 K C -0.311 176.341 176.600 0.087 0.000 0.943 199 K CA -0.603 55.724 56.287 0.065 0.000 0.808 199 K CB 1.525 34.057 32.500 0.053 0.000 1.142 199 K HN 0.117 nan 8.250 nan 0.000 0.426 200 K N 2.033 122.468 120.400 0.059 0.000 2.083 200 K HA 0.184 4.523 4.320 0.033 0.000 0.246 200 K C -0.430 176.211 176.600 0.069 0.000 1.160 200 K CA -0.155 56.165 56.287 0.055 0.000 1.060 200 K CB 0.286 32.805 32.500 0.032 0.000 1.417 200 K HN 0.244 nan 8.250 nan 0.000 0.329 201 V N 1.026 120.998 119.914 0.097 0.000 2.752 201 V HA 0.169 4.308 4.120 0.033 0.000 0.302 201 V C -1.166 174.984 176.094 0.093 0.000 1.133 201 V CA -0.614 61.744 62.300 0.097 0.000 0.919 201 V CB 2.175 34.079 31.823 0.134 0.000 1.026 201 V HN 0.494 nan 8.190 nan 0.000 0.429 202 S N 5.614 121.342 115.700 0.048 0.000 2.439 202 S HA 0.814 5.304 4.470 0.033 0.000 0.282 202 S C 0.063 174.639 174.600 -0.039 0.000 1.170 202 S CA 0.275 58.489 58.200 0.023 0.000 1.054 202 S CB 0.589 63.862 63.200 0.122 0.000 0.956 202 S HN 1.628 nan 8.310 nan 0.000 0.490 203 A N 4.218 126.968 122.820 -0.116 0.000 2.325 203 A HA 0.822 5.162 4.320 0.033 0.000 0.333 203 A C -0.194 177.275 177.584 -0.192 0.000 1.155 203 A CA -0.691 51.278 52.037 -0.112 0.000 0.814 203 A CB 1.119 20.120 19.000 0.002 0.000 1.206 203 A HN 1.308 nan 8.150 nan 0.000 0.482 204 V N -0.505 119.360 119.914 -0.083 0.000 2.914 204 V HA 0.821 4.961 4.120 0.033 0.000 0.314 204 V C -0.498 175.665 176.094 0.114 0.000 1.084 204 V CA -0.835 61.471 62.300 0.012 0.000 0.963 204 V CB 1.425 33.282 31.823 0.056 0.000 1.025 204 V HN 0.623 nan 8.190 nan 0.000 0.432 205 V N 4.034 124.074 119.914 0.210 0.000 2.394 205 V HA 0.484 4.623 4.120 0.033 0.000 0.282 205 V C -0.057 176.262 176.094 0.375 0.000 1.031 205 V CA -0.321 62.137 62.300 0.263 0.000 0.881 205 V CB 1.428 33.398 31.823 0.245 0.000 0.982 205 V HN 0.872 nan 8.190 nan 0.000 0.451 206 I N 5.979 126.733 120.570 0.307 0.000 2.339 206 I HA 0.512 4.701 4.170 0.033 0.000 0.290 206 I C 0.128 176.394 176.117 0.248 0.000 0.994 206 I CA -0.526 60.961 61.300 0.312 0.000 1.191 206 I CB 0.577 38.719 38.000 0.238 0.000 1.343 206 I HN 0.588 nan 8.210 nan 0.000 0.458 207 R N 7.650 128.325 120.500 0.290 0.000 2.246 207 R HA 0.329 4.689 4.340 0.033 0.000 0.332 207 R C -1.865 174.567 176.300 0.220 0.000 0.974 207 R CA -0.523 55.702 56.100 0.208 0.000 0.837 207 R CB 0.991 31.421 30.300 0.216 0.000 1.145 207 R HN 0.613 nan 8.270 nan 0.000 0.467 208 F N 3.008 122.974 119.950 0.026 0.000 2.469 208 F HA 0.323 4.871 4.527 0.034 0.000 0.332 208 F C -0.710 175.095 175.800 0.008 0.000 1.103 208 F CA -0.479 57.536 58.000 0.025 0.000 0.979 208 F CB 1.779 40.775 39.000 -0.007 0.000 1.137 208 F HN 0.431 nan 8.300 nan 0.000 0.463 209 Q N 5.308 124.659 119.800 -0.749 0.000 2.340 209 Q HA 0.255 4.615 4.340 0.033 0.000 0.268 209 Q C -0.760 174.713 176.000 -0.878 0.000 1.031 209 Q CA -0.871 54.599 55.803 -0.555 0.000 0.804 209 Q CB 1.770 30.348 28.738 -0.267 0.000 1.286 209 Q HN 0.756 nan 8.270 nan 0.000 0.448 210 K N 2.302 122.462 120.400 -0.401 0.000 3.233 210 K HA 0.114 4.454 4.320 0.033 0.000 0.283 210 K C -1.231 175.293 176.600 -0.127 0.000 1.209 210 K CA 0.122 56.309 56.287 -0.166 0.000 1.197 210 K CB -0.260 32.309 32.500 0.115 0.000 1.431 210 K HN 0.601 nan 8.250 nan 0.000 0.326 211 S N -1.649 113.931 115.700 -0.199 0.000 2.567 211 S HA 0.697 5.187 4.470 0.033 0.000 0.270 211 S C 0.066 174.601 174.600 -0.107 0.000 1.152 211 S CA -0.547 57.589 58.200 -0.106 0.000 0.835 211 S CB 1.438 64.594 63.200 -0.072 0.000 1.115 211 S HN 0.473 nan 8.310 nan 0.000 0.459 212 G N 1.460 110.230 108.800 -0.050 0.000 2.601 212 G HA2 0.058 4.038 3.960 0.033 0.000 0.252 212 G HA3 0.058 4.038 3.960 0.033 0.000 0.252 212 G C -0.601 174.296 174.900 -0.005 0.000 1.294 212 G CA 0.470 45.556 45.100 -0.024 0.000 0.912 212 G HN 1.851 nan 8.290 nan 0.000 0.574 213 K N -1.476 118.939 120.400 0.025 0.000 2.617 213 K HA 0.737 5.077 4.320 0.033 0.000 0.293 213 K C 0.129 176.796 176.600 0.112 0.000 1.034 213 K CA 0.049 56.384 56.287 0.080 0.000 0.884 213 K CB 1.430 33.984 32.500 0.091 0.000 1.541 213 K HN 2.812 nan 8.250 nan 0.000 0.409 214 G N -0.191 108.735 108.800 0.208 0.000 2.663 214 G HA2 0.144 4.124 3.960 0.033 0.000 0.686 214 G HA3 0.144 4.124 3.960 0.033 0.000 0.686 214 G C -1.978 173.082 174.900 0.266 0.000 1.288 214 G CA -0.417 44.824 45.100 0.236 0.000 0.836 214 G HN 0.841 nan 8.290 nan 0.000 0.584 215 L N -0.000 121.338 121.223 0.192 0.000 2.365 215 L HA 0.900 5.260 4.340 0.033 0.000 0.273 215 L C 0.013 176.871 176.870 -0.020 0.000 1.000 215 L CA -0.440 54.381 54.840 -0.032 0.000 0.819 215 L CB 2.388 44.130 42.059 -0.529 0.000 1.284 215 L HN 0.881 nan 8.230 nan 0.000 0.418 216 S N 4.957 120.640 115.700 -0.029 0.000 2.552 216 S HA 0.650 5.139 4.470 0.033 0.000 0.314 216 S C -1.077 173.476 174.600 -0.078 0.000 1.099 216 S CA -0.402 57.768 58.200 -0.050 0.000 1.070 216 S CB 1.390 64.660 63.200 0.117 0.000 0.998 216 S HN 0.601 nan 8.310 nan 0.000 0.474 217 L N 3.807 124.903 121.223 -0.213 0.000 2.295 217 L HA 0.739 5.099 4.340 0.033 0.000 0.285 217 L C -1.813 174.938 176.870 -0.199 0.000 1.035 217 L CA -0.162 54.557 54.840 -0.201 0.000 0.806 217 L CB 0.444 42.304 42.059 -0.331 0.000 1.214 217 L HN 0.703 nan 8.230 nan 0.000 0.426 218 W N 3.547 124.806 121.300 -0.067 0.000 2.819 218 W HA 0.445 5.124 4.660 0.031 0.000 0.337 218 W C -0.372 176.363 176.519 0.361 0.000 1.077 218 W CA -0.583 56.845 57.345 0.137 0.000 1.226 218 W CB 1.272 30.724 29.460 -0.014 0.000 1.419 218 W HN 0.411 nan 8.180 nan 0.000 0.502 219 D N 0.643 121.430 120.400 0.645 0.000 2.332 219 D HA 0.601 5.260 4.640 0.033 0.000 0.252 219 D C -0.327 176.247 176.300 0.456 0.000 1.050 219 D CA 0.001 54.295 54.000 0.489 0.000 0.970 219 D CB 1.569 42.600 40.800 0.385 0.000 1.141 219 D HN 0.322 nan 8.370 nan 0.000 0.485 220 T N -1.613 113.139 114.554 0.330 0.000 2.906 220 T HA 0.629 4.998 4.350 0.033 0.000 0.295 220 T C -0.756 174.060 174.700 0.193 0.000 1.061 220 T CA -1.011 61.234 62.100 0.242 0.000 1.000 220 T CB 1.523 70.454 68.868 0.104 0.000 1.103 220 T HN 0.436 nan 8.240 nan 0.000 0.486 221 Q N 0.643 120.530 119.800 0.146 0.000 2.353 221 Q HA 0.590 4.949 4.340 0.033 0.000 0.268 221 Q C -0.924 175.048 176.000 -0.047 0.000 1.045 221 Q CA -0.876 54.966 55.803 0.066 0.000 0.811 221 Q CB 2.245 31.016 28.738 0.055 0.000 1.305 221 Q HN 0.784 nan 8.270 nan 0.000 0.447 222 E N 2.032 122.134 120.200 -0.164 0.000 2.174 222 E HA 0.403 4.772 4.350 0.033 0.000 0.282 222 E C -1.045 175.366 176.600 -0.314 0.000 0.992 222 E CA -0.284 55.826 56.400 -0.483 0.000 0.803 222 E CB 1.306 30.646 29.700 -0.600 0.000 1.090 222 E HN 0.754 nan 8.360 nan 0.000 0.396 223 S N 2.206 117.709 115.700 -0.328 0.000 2.810 223 S HA 0.092 4.581 4.470 0.033 0.000 0.315 223 S C 0.744 175.219 174.600 -0.208 0.000 1.138 223 S CA -0.756 57.324 58.200 -0.201 0.000 0.889 223 S CB 1.320 64.446 63.200 -0.124 0.000 1.236 223 S HN 0.711 nan 8.310 nan 0.000 0.548 224 E N 0.619 120.738 120.200 -0.134 0.000 2.204 224 E HA -0.120 4.249 4.350 0.033 0.000 0.194 224 E C 1.432 177.973 176.600 -0.098 0.000 0.989 224 E CA 1.567 57.901 56.400 -0.110 0.000 0.824 224 E CB -0.300 29.355 29.700 -0.074 0.000 0.756 224 E HN 0.476 nan 8.360 nan 0.000 0.477 225 S N -0.271 115.376 115.700 -0.088 0.000 2.522 225 S HA 0.325 4.814 4.470 0.033 0.000 0.227 225 S C 1.034 175.598 174.600 -0.060 0.000 0.986 225 S CA 0.031 58.196 58.200 -0.058 0.000 0.929 225 S CB 0.258 63.437 63.200 -0.036 0.000 0.769 225 S HN 0.655 nan 8.310 nan 0.000 0.529 226 G N 0.430 109.150 108.800 -0.134 0.000 2.250 226 G HA2 0.177 4.156 3.960 0.033 0.000 0.252 226 G HA3 0.177 4.156 3.960 0.033 0.000 0.252 226 G C -1.323 173.391 174.900 -0.310 0.000 1.325 226 G CA -0.982 44.025 45.100 -0.155 0.000 1.091 226 G HN 0.224 nan 8.290 nan 0.000 0.476 227 F N 1.411 121.294 119.950 -0.112 0.000 2.404 227 F HA 0.635 5.182 4.527 0.033 0.000 0.339 227 F C 0.781 176.488 175.800 -0.156 0.000 1.105 227 F CA -0.208 57.622 58.000 -0.284 0.000 1.087 227 F CB 2.410 40.945 39.000 -0.775 0.000 1.143 227 F HN 0.332 nan 8.300 nan 0.000 0.491 228 T N 5.099 119.694 114.554 0.068 0.000 2.770 228 T HA 0.352 4.721 4.350 0.033 0.000 0.283 228 T C -2.695 172.137 174.700 0.221 0.000 0.988 228 T CA -1.591 60.602 62.100 0.155 0.000 0.957 228 T CB 1.429 70.369 68.868 0.120 0.000 0.930 228 T HN 0.203 nan 8.240 nan 0.000 0.443 229 P HA 0.372 nan 4.420 nan 0.000 0.280 229 P C -0.961 176.690 177.300 0.585 0.000 1.244 229 P CA -0.528 62.886 63.100 0.523 0.000 0.784 229 P CB 0.719 32.717 31.700 0.496 0.000 0.913 230 I N 3.760 124.714 120.570 0.641 0.000 2.410 230 I HA 0.219 4.408 4.170 0.033 0.000 0.286 230 I C 0.309 176.693 176.117 0.445 0.000 1.009 230 I CA -1.232 60.357 61.300 0.482 0.000 1.111 230 I CB 1.354 39.557 38.000 0.337 0.000 1.262 230 I HN 0.255 nan 8.210 nan 0.000 0.443 231 L N 6.593 127.873 121.223 0.096 0.000 2.462 231 L HA 0.065 4.424 4.340 0.033 0.000 0.272 231 L C 0.489 177.261 176.870 -0.164 0.000 1.166 231 L CA 0.849 55.384 54.840 -0.509 0.000 0.880 231 L CB 0.502 42.079 42.059 -0.803 0.000 1.142 231 L HN 0.702 nan 8.230 nan 0.000 0.473 232 W N 5.587 126.688 121.300 -0.331 0.000 2.922 232 W HA 0.494 5.176 4.660 0.036 0.000 0.260 232 W C -0.263 176.116 176.519 -0.234 0.000 1.088 232 W CA 0.705 57.962 57.345 -0.147 0.000 1.694 232 W CB 0.476 29.966 29.460 0.050 0.000 1.064 232 W HN 0.638 nan 8.180 nan 0.000 0.611 233 A N 0.915 123.680 122.820 -0.092 0.000 2.604 233 A HA 0.531 4.870 4.320 0.033 0.000 0.295 233 A C -1.730 175.616 177.584 -0.396 0.000 1.067 233 A CA -0.581 51.297 52.037 -0.267 0.000 0.683 233 A CB 1.415 20.327 19.000 -0.147 0.000 1.281 233 A HN 0.116 nan 8.150 nan 0.000 0.407 234 E N 0.039 119.922 120.200 -0.528 0.000 2.210 234 E HA 0.536 4.905 4.350 0.033 0.000 0.266 234 E C -2.028 174.220 176.600 -0.586 0.000 0.883 234 E CA -0.265 55.882 56.400 -0.422 0.000 0.761 234 E CB 1.994 31.525 29.700 -0.282 0.000 1.156 234 E HN 0.515 nan 8.360 nan 0.000 0.412 235 Y N 2.762 123.005 120.300 -0.095 0.000 2.749 235 Y HA 0.218 4.789 4.550 0.035 0.000 0.343 235 Y C -1.703 174.199 175.900 0.004 0.000 1.015 235 Y CA -1.993 56.093 58.100 -0.024 0.000 1.270 235 Y CB 1.082 39.546 38.460 0.007 0.000 1.097 235 Y HN 0.500 nan 8.280 nan 0.000 0.571 236 P HA -0.153 nan 4.420 nan 0.000 0.223 236 P C 0.441 177.641 177.300 -0.167 0.000 1.151 236 P CA 1.642 64.643 63.100 -0.164 0.000 0.787 236 P CB 0.492 31.960 31.700 -0.387 0.000 0.788 237 H N -2.877 116.315 119.070 0.204 0.000 2.486 237 H HA 0.114 4.690 4.556 0.032 0.000 0.284 237 H C -0.030 175.434 175.328 0.226 0.000 1.103 237 H CA -1.191 54.962 56.048 0.175 0.000 1.089 237 H CB -0.817 29.019 29.762 0.123 0.000 1.603 237 H HN 0.165 nan 8.280 nan 0.000 0.557 238 W N 2.853 124.254 121.300 0.168 0.000 2.347 238 W HA 0.004 4.681 4.660 0.029 0.000 0.333 238 W C 0.544 177.128 176.519 0.109 0.000 1.383 238 W CA 0.343 57.760 57.345 0.120 0.000 1.283 238 W CB 0.488 30.012 29.460 0.106 0.000 1.253 238 W HN 0.170 nan 8.180 nan 0.000 0.563 239 E N 3.318 123.291 120.200 -0.380 0.000 2.526 239 E HA 0.231 4.601 4.350 0.033 0.000 0.208 239 E C 1.218 177.409 176.600 -0.682 0.000 0.997 239 E CA 0.433 56.587 56.400 -0.409 0.000 0.961 239 E CB 0.534 30.137 29.700 -0.162 0.000 1.030 239 E HN 0.803 nan 8.360 nan 0.000 0.483 240 G N 1.848 109.839 108.800 -1.349 0.000 2.148 240 G HA2 -0.179 3.800 3.960 0.033 0.000 0.157 240 G HA3 -0.179 3.800 3.960 0.033 0.000 0.157 240 G C -0.205 174.567 174.900 -0.213 0.000 1.012 240 G CA -0.593 43.963 45.100 -0.907 0.000 0.677 240 G HN 0.123 nan 8.290 nan 0.000 0.506 241 E N -0.060 120.087 120.200 -0.088 0.000 2.408 241 E HA 0.494 4.864 4.350 0.033 0.000 0.259 241 E C 1.212 177.999 176.600 0.311 0.000 1.110 241 E CA -0.339 56.155 56.400 0.156 0.000 0.929 241 E CB 0.793 30.576 29.700 0.139 0.000 0.971 241 E HN 0.400 nan 8.360 nan 0.000 0.438 242 I N 2.055 122.732 120.570 0.178 0.000 2.826 242 I HA -0.113 4.076 4.170 0.033 0.000 0.295 242 I C 0.075 176.219 176.117 0.044 0.000 1.213 242 I CA 0.666 62.050 61.300 0.140 0.000 1.436 242 I CB 0.036 38.124 38.000 0.147 0.000 1.348 242 I HN 0.256 nan 8.210 nan 0.000 0.570 243 I N 7.856 128.389 120.570 -0.061 0.000 2.342 243 I HA 0.382 4.571 4.170 0.033 0.000 0.291 243 I C 0.157 176.172 176.117 -0.170 0.000 1.010 243 I CA -0.334 60.806 61.300 -0.267 0.000 1.308 243 I CB 0.496 38.202 38.000 -0.490 0.000 1.400 243 I HN 0.560 nan 8.210 nan 0.000 0.488 244 R N 4.852 125.219 120.500 -0.222 0.000 2.771 244 R HA 0.475 4.835 4.340 0.033 0.000 0.274 244 R C -1.374 174.769 176.300 -0.262 0.000 0.987 244 R CA -0.863 55.138 56.100 -0.165 0.000 0.908 244 R CB 1.858 32.016 30.300 -0.238 0.000 1.213 244 R HN 0.314 nan 8.270 nan 0.000 0.468 245 F N 1.950 121.749 119.950 -0.252 0.000 2.515 245 F HA 0.172 4.717 4.527 0.030 0.000 0.353 245 F C 0.623 176.438 175.800 0.024 0.000 1.213 245 F CA -0.003 57.800 58.000 -0.328 0.000 1.194 245 F CB 0.348 38.857 39.000 -0.819 0.000 1.488 245 F HN 0.230 nan 8.300 nan 0.000 0.619 246 E N 1.331 121.738 120.200 0.345 0.000 2.343 246 E HA 0.377 4.746 4.350 0.033 0.000 0.269 246 E C 0.242 177.055 176.600 0.355 0.000 1.047 246 E CA -0.297 56.267 56.400 0.272 0.000 0.874 246 E CB 1.226 31.050 29.700 0.206 0.000 1.033 246 E HN 0.495 nan 8.360 nan 0.000 0.409 247 T N -1.974 112.696 114.554 0.193 0.000 2.831 247 T HA 0.187 4.556 4.350 0.033 0.000 0.287 247 T C 0.912 175.642 174.700 0.050 0.000 1.070 247 T CA -0.899 61.256 62.100 0.092 0.000 1.010 247 T CB 1.478 70.410 68.868 0.108 0.000 1.264 247 T HN 0.543 nan 8.240 nan 0.000 0.532 248 E N 0.457 120.660 120.200 0.005 0.000 2.110 248 E HA -0.214 4.155 4.350 0.033 0.000 0.193 248 E C 1.671 178.299 176.600 0.047 0.000 0.988 248 E CA 1.812 58.219 56.400 0.012 0.000 0.804 248 E CB -0.078 29.613 29.700 -0.015 0.000 0.745 248 E HN 0.808 nan 8.360 nan 0.000 0.458 249 E N -0.036 120.201 120.200 0.061 0.000 2.051 249 E HA -0.188 4.181 4.350 0.033 0.000 0.192 249 E C 2.223 178.909 176.600 0.144 0.000 0.991 249 E CA 1.787 58.242 56.400 0.091 0.000 0.799 249 E CB -0.616 29.139 29.700 0.091 0.000 0.748 249 E HN 0.324 nan 8.360 nan 0.000 0.449 250 T N -0.383 114.273 114.554 0.170 0.000 2.788 250 T HA -0.073 4.296 4.350 0.033 0.000 0.268 250 T C 1.986 176.830 174.700 0.240 0.000 1.044 250 T CA 0.631 62.892 62.100 0.268 0.000 1.139 250 T CB -0.145 68.796 68.868 0.122 0.000 0.867 250 T HN -0.032 nan 8.240 nan 0.000 0.454 251 R N 1.325 121.913 120.500 0.147 0.000 2.081 251 R HA 0.046 4.406 4.340 0.033 0.000 0.235 251 R C 2.601 178.960 176.300 0.098 0.000 1.131 251 R CA 1.372 57.542 56.100 0.116 0.000 0.960 251 R CB -0.554 29.796 30.300 0.082 0.000 0.856 251 R HN 0.517 nan 8.270 nan 0.000 0.436 252 K N 0.658 121.110 120.400 0.086 0.000 2.057 252 K HA -0.150 4.189 4.320 0.033 0.000 0.207 252 K C 2.090 178.729 176.600 0.065 0.000 1.049 252 K CA 1.086 57.412 56.287 0.065 0.000 0.931 252 K CB -0.123 32.410 32.500 0.056 0.000 0.714 252 K HN -0.018 nan 8.250 nan 0.000 0.440 253 L N 1.625 122.895 121.223 0.079 0.000 2.156 253 L HA -0.086 4.274 4.340 0.033 0.000 0.208 253 L C 1.786 178.680 176.870 0.040 0.000 1.095 253 L CA 1.644 56.511 54.840 0.046 0.000 0.770 253 L CB -0.132 41.913 42.059 -0.024 0.000 0.914 253 L HN 0.191 nan 8.230 nan 0.000 0.439 254 E N -0.354 119.895 120.200 0.081 0.000 2.152 254 E HA -0.146 4.224 4.350 0.033 0.000 0.192 254 E C 1.953 178.602 176.600 0.081 0.000 0.983 254 E CA 1.499 57.961 56.400 0.103 0.000 0.818 254 E CB -0.148 29.648 29.700 0.160 0.000 0.758 254 E HN 0.719 nan 8.360 nan 0.000 0.467 255 I N -1.170 119.440 120.570 0.067 0.000 3.684 255 I HA 0.060 4.250 4.170 0.033 0.000 0.304 255 I C 1.971 178.109 176.117 0.034 0.000 1.278 255 I CA 0.288 61.617 61.300 0.048 0.000 1.272 255 I CB 0.141 38.166 38.000 0.042 0.000 1.029 255 I HN -0.095 nan 8.210 nan 0.000 0.458 256 S N 0.333 116.054 115.700 0.034 0.000 2.470 256 S HA 0.350 4.839 4.470 0.033 0.000 0.225 256 S C 0.970 175.574 174.600 0.007 0.000 1.006 256 S CA 0.279 58.487 58.200 0.013 0.000 0.934 256 S CB -0.200 63.003 63.200 0.005 0.000 0.778 256 S HN 0.599 nan 8.310 nan 0.000 0.517 257 G N -0.030 108.790 108.800 0.033 0.000 2.687 257 G HA2 0.596 4.576 3.960 0.033 0.000 0.291 257 G HA3 0.596 4.576 3.960 0.033 0.000 0.291 257 G C -1.106 173.827 174.900 0.055 0.000 1.420 257 G CA -1.148 43.976 45.100 0.041 0.000 0.796 257 G HN 0.249 nan 8.290 nan 0.000 0.485 258 M N 1.292 120.925 119.600 0.055 0.000 2.242 258 M HA 0.243 4.743 4.480 0.033 0.000 0.344 258 M C -2.136 174.218 176.300 0.090 0.000 1.140 258 M CA -1.141 54.188 55.300 0.049 0.000 1.160 258 M CB 1.247 33.861 32.600 0.023 0.000 1.491 258 M HN 0.144 nan 8.290 nan 0.000 0.459 259 P HA -0.020 nan 4.420 nan 0.000 0.268 259 P C 0.275 177.645 177.300 0.116 0.000 1.205 259 P CA -0.240 62.917 63.100 0.095 0.000 0.771 259 P CB 0.489 32.230 31.700 0.068 0.000 0.858 260 L N 3.947 125.252 121.223 0.136 0.000 2.127 260 L HA -0.083 4.276 4.340 0.033 0.000 0.211 260 L C 2.186 179.170 176.870 0.190 0.000 1.089 260 L CA 2.315 57.267 54.840 0.188 0.000 0.757 260 L CB -1.475 40.650 42.059 0.111 0.000 0.899 260 L HN 0.543 nan 8.230 nan 0.000 0.434 261 G N -1.685 107.173 108.800 0.097 0.000 2.471 261 G HA2 -0.232 3.748 3.960 0.033 0.000 0.219 261 G HA3 -0.232 3.748 3.960 0.033 0.000 0.219 261 G C 1.176 176.103 174.900 0.045 0.000 1.125 261 G CA 0.735 45.874 45.100 0.065 0.000 0.775 261 G HN 0.382 nan 8.290 nan 0.000 0.548 262 D N -0.023 120.406 120.400 0.047 0.000 2.277 262 D HA 0.052 4.711 4.640 0.033 0.000 0.208 262 D C 2.395 178.718 176.300 0.037 0.000 0.962 262 D CA 0.347 54.355 54.000 0.013 0.000 0.865 262 D CB 0.197 40.994 40.800 -0.006 0.000 0.939 262 D HN 0.335 nan 8.370 nan 0.000 0.510 263 L N -1.567 119.682 121.223 0.042 0.000 2.470 263 L HA 0.189 4.549 4.340 0.033 0.000 0.219 263 L C 0.043 176.665 176.870 -0.413 0.000 1.071 263 L CA 0.245 55.008 54.840 -0.129 0.000 0.850 263 L CB 0.330 42.325 42.059 -0.107 0.000 1.040 263 L HN -0.161 nan 8.230 nan 0.000 0.475 264 F N -1.548 118.364 119.950 -0.062 0.000 2.551 264 F HA 0.401 4.949 4.527 0.036 0.000 0.316 264 F C 0.253 175.958 175.800 -0.159 0.000 1.089 264 F CA -0.976 56.975 58.000 -0.081 0.000 0.915 264 F CB 1.128 40.121 39.000 -0.012 0.000 1.186 264 F HN -0.135 nan 8.300 nan 0.000 0.456 265 H N 4.130 123.302 119.070 0.169 0.000 2.819 265 H HA 0.341 4.915 4.556 0.031 0.000 0.303 265 H C -0.298 175.062 175.328 0.052 0.000 1.058 265 H CA 0.221 56.317 56.048 0.081 0.000 1.471 265 H CB 0.780 30.561 29.762 0.032 0.000 1.480 265 H HN 0.411 nan 8.280 nan 0.000 0.517 266 I N 5.226 125.871 120.570 0.126 0.000 2.312 266 I HA 0.243 4.433 4.170 0.033 0.000 0.290 266 I C 0.389 176.544 176.117 0.063 0.000 1.008 266 I CA -0.521 60.808 61.300 0.048 0.000 1.226 266 I CB 0.558 38.554 38.000 -0.007 0.000 1.371 266 I HN 0.266 nan 8.210 nan 0.000 0.468 267 R N 4.983 125.473 120.500 -0.016 0.000 2.832 267 R HA 0.556 4.915 4.340 0.033 0.000 0.271 267 R C -1.082 175.309 176.300 0.151 0.000 0.996 267 R CA -0.943 55.166 56.100 0.014 0.000 0.977 267 R CB 2.263 32.423 30.300 -0.233 0.000 1.168 267 R HN 0.371 nan 8.270 nan 0.000 0.482 268 F N 0.262 120.273 119.950 0.103 0.000 2.450 268 F HA 0.540 5.134 4.527 0.113 0.000 0.328 268 F C 0.442 176.435 175.800 0.321 0.000 1.068 268 F CA -0.414 57.650 58.000 0.106 0.000 1.007 268 F CB 1.434 40.411 39.000 -0.039 0.000 1.251 268 F HN 0.658 nan 8.300 nan 0.000 0.492 269 A N 2.293 125.193 122.820 0.134 0.000 2.406 269 A HA 0.531 4.870 4.320 0.033 0.000 0.243 269 A C -0.219 177.654 177.584 0.482 0.000 1.082 269 A CA -0.080 52.231 52.037 0.457 0.000 0.786 269 A CB -0.454 18.821 19.000 0.458 0.000 1.029 269 A HN 1.085 nan 8.150 nan 0.000 0.495 270 A N 1.471 124.578 122.820 0.478 0.000 2.483 270 A HA 0.468 4.808 4.320 0.033 0.000 0.238 270 A C 0.605 178.453 177.584 0.441 0.000 1.070 270 A CA -0.250 51.983 52.037 0.327 0.000 0.770 270 A CB 0.016 19.059 19.000 0.072 0.000 1.008 270 A HN 0.769 nan 8.150 nan 0.000 0.497 271 R N 1.501 122.182 120.500 0.301 0.000 2.528 271 R HA 0.253 4.613 4.340 0.033 0.000 0.271 271 R C 1.710 178.218 176.300 0.346 0.000 1.056 271 R CA 0.143 56.424 56.100 0.301 0.000 1.117 271 R CB -0.009 30.409 30.300 0.197 0.000 1.085 271 R HN 0.962 nan 8.270 nan 0.000 0.530 272 S N 0.838 116.711 115.700 0.288 0.000 2.374 272 S HA -0.121 4.369 4.470 0.033 0.000 0.227 272 S C -1.011 173.732 174.600 0.239 0.000 1.037 272 S CA 1.166 59.524 58.200 0.263 0.000 1.024 272 S CB -1.051 62.237 63.200 0.147 0.000 0.861 272 S HN 0.430 nan 8.310 nan 0.000 0.456 273 P HA -0.028 nan 4.420 nan 0.000 0.218 273 P C 1.309 178.681 177.300 0.120 0.000 1.149 273 P CA 1.308 64.485 63.100 0.128 0.000 0.817 273 P CB -0.159 31.599 31.700 0.098 0.000 0.785 274 E N -1.354 118.905 120.200 0.099 0.000 2.077 274 E HA -0.169 4.201 4.350 0.033 0.000 0.193 274 E C 1.749 178.330 176.600 -0.032 0.000 0.989 274 E CA 1.075 57.472 56.400 -0.004 0.000 0.800 274 E CB -0.591 29.042 29.700 -0.112 0.000 0.746 274 E HN 0.269 nan 8.360 nan 0.000 0.452 275 F N 1.447 121.442 119.950 0.074 0.000 2.113 275 F HA -0.090 4.449 4.527 0.021 0.000 0.297 275 F C 2.300 178.153 175.800 0.088 0.000 1.103 275 F CA 1.106 59.139 58.000 0.056 0.000 1.248 275 F CB -0.155 38.852 39.000 0.012 0.000 0.999 275 F HN -0.171 nan 8.300 nan 0.000 0.475 276 K N 0.556 121.114 120.400 0.263 0.000 2.103 276 K HA -0.217 4.123 4.320 0.033 0.000 0.207 276 K C 1.883 178.567 176.600 0.140 0.000 1.048 276 K CA 1.864 58.255 56.287 0.174 0.000 0.930 276 K CB -0.247 32.332 32.500 0.132 0.000 0.716 276 K HN 0.351 nan 8.250 nan 0.000 0.444 277 K N -0.082 120.394 120.400 0.126 0.000 2.400 277 K HA -0.030 4.310 4.320 0.033 0.000 0.194 277 K C 0.346 176.995 176.600 0.082 0.000 1.033 277 K CA 0.228 56.566 56.287 0.085 0.000 1.021 277 K CB -0.098 32.437 32.500 0.059 0.000 0.808 277 K HN 0.072 nan 8.250 nan 0.000 0.505 278 H N 2.997 122.087 119.070 0.033 0.000 2.929 278 H HA 0.068 4.643 4.556 0.033 0.000 0.317 278 H C -1.556 173.793 175.328 0.035 0.000 1.031 278 H CA -1.381 54.677 56.048 0.016 0.000 1.466 278 H CB 1.248 31.004 29.762 -0.011 0.000 1.482 278 H HN -0.027 nan 8.280 nan 0.000 0.561 279 P HA -0.173 nan 4.420 nan 0.000 0.221 279 P C 0.713 178.051 177.300 0.063 0.000 1.145 279 P CA 1.463 64.522 63.100 -0.068 0.000 0.795 279 P CB 0.178 31.786 31.700 -0.155 0.000 0.775 280 A N -0.374 122.586 122.820 0.234 0.000 2.123 280 A HA 0.122 4.461 4.320 0.033 0.000 0.214 280 A C 1.168 178.874 177.584 0.203 0.000 1.152 280 A CA 0.318 52.497 52.037 0.238 0.000 0.728 280 A CB -0.573 18.604 19.000 0.295 0.000 0.814 280 A HN 0.070 nan 8.150 nan 0.000 0.464 281 V N 2.115 122.174 119.914 0.241 0.000 2.546 281 V HA 0.341 4.481 4.120 0.033 0.000 0.284 281 V C 0.096 176.291 176.094 0.169 0.000 1.050 281 V CA -0.562 61.860 62.300 0.204 0.000 0.981 281 V CB 0.920 32.890 31.823 0.246 0.000 0.990 281 V HN 0.406 nan 8.190 nan 0.000 0.474 282 R N 3.439 124.051 120.500 0.186 0.000 2.832 282 R HA 0.511 4.871 4.340 0.033 0.000 0.271 282 R C 0.110 176.569 176.300 0.264 0.000 0.996 282 R CA -0.877 55.326 56.100 0.172 0.000 0.977 282 R CB 1.518 31.888 30.300 0.116 0.000 1.168 282 R HN 0.476 nan 8.270 nan 0.000 0.482 283 K N 0.793 121.314 120.400 0.201 0.000 2.387 283 K HA 0.150 4.490 4.320 0.033 0.000 0.198 283 K C -0.204 176.546 176.600 0.249 0.000 1.022 283 K CA 0.190 56.634 56.287 0.261 0.000 1.128 283 K CB 0.433 33.021 32.500 0.146 0.000 0.853 283 K HN 0.447 nan 8.250 nan 0.000 0.523 284 E N 0.497 120.688 120.200 -0.015 0.000 2.366 284 E HA 0.282 4.651 4.350 0.033 0.000 0.278 284 E C -2.803 173.189 176.600 -1.012 0.000 0.923 284 E CA -2.340 53.727 56.400 -0.555 0.000 0.761 284 E CB 2.421 31.947 29.700 -0.290 0.000 1.231 284 E HN -0.218 nan 8.360 nan 0.000 0.443 285 P HA 0.438 nan 4.420 nan 0.000 0.272 285 P C -0.368 176.595 177.300 -0.563 0.000 1.240 285 P CA -0.140 62.130 63.100 -1.383 0.000 0.791 285 P CB 0.947 32.003 31.700 -1.074 0.000 0.978 286 G N -0.222 108.377 108.800 -0.335 0.000 2.441 286 G HA2 0.436 4.415 3.960 0.033 0.000 0.294 286 G HA3 0.436 4.415 3.960 0.033 0.000 0.294 286 G C -3.347 171.498 174.900 -0.092 0.000 1.393 286 G CA -0.905 44.090 45.100 -0.175 0.000 0.796 286 G HN 0.236 nan 8.290 nan 0.000 0.494 287 P HA 0.363 nan 4.420 nan 0.000 0.267 287 P C 1.019 178.306 177.300 -0.021 0.000 1.209 287 P CA 1.678 64.757 63.100 -0.034 0.000 0.763 287 P CB 1.018 32.700 31.700 -0.030 0.000 0.816 288 G N 2.144 110.937 108.800 -0.012 0.000 2.184 288 G HA2 -0.251 3.728 3.960 0.033 0.000 0.264 288 G HA3 -0.251 3.728 3.960 0.033 0.000 0.264 288 G C -0.051 174.845 174.900 -0.007 0.000 0.975 288 G CA -0.182 44.912 45.100 -0.010 0.000 0.642 288 G HN 0.465 nan 8.290 nan 0.000 0.536 289 L N 0.127 121.356 121.223 0.010 0.000 2.334 289 L HA 0.785 5.144 4.340 0.033 0.000 0.277 289 L C 0.279 177.217 176.870 0.114 0.000 1.075 289 L CA -1.014 53.861 54.840 0.057 0.000 0.804 289 L CB 1.823 43.924 42.059 0.070 0.000 1.174 289 L HN -0.018 nan 8.230 nan 0.000 0.438 290 V N 3.270 123.243 119.914 0.097 0.000 2.876 290 V HA 0.461 4.600 4.120 0.033 0.000 0.312 290 V C -2.312 173.769 176.094 -0.022 0.000 1.085 290 V CA -1.968 60.346 62.300 0.025 0.000 0.945 290 V CB 3.106 34.742 31.823 -0.312 0.000 1.017 290 V HN 0.547 nan 8.190 nan 0.000 0.428 291 P HA 0.136 nan 4.420 nan 0.000 0.271 291 P C -0.772 176.293 177.300 -0.391 0.000 1.216 291 P CA 0.047 62.876 63.100 -0.453 0.000 0.771 291 P CB 0.449 31.939 31.700 -0.350 0.000 0.864 292 V N 5.279 124.871 119.914 -0.537 0.000 2.427 292 V HA 0.063 4.203 4.120 0.033 0.000 0.268 292 V C 0.708 176.468 176.094 -0.557 0.000 1.046 292 V CA -0.041 61.907 62.300 -0.586 0.000 0.970 292 V CB -0.381 30.973 31.823 -0.781 0.000 1.001 292 V HN 0.358 nan 8.190 nan 0.000 0.476 293 L N 5.587 126.447 121.223 -0.605 0.000 2.395 293 L HA 0.539 4.898 4.340 0.033 0.000 0.269 293 L C 0.874 177.527 176.870 -0.361 0.000 1.133 293 L CA -0.025 54.425 54.840 -0.649 0.000 0.812 293 L CB 1.207 42.461 42.059 -1.342 0.000 1.125 293 L HN 0.825 nan 8.230 nan 0.000 0.452 294 T N -2.090 112.341 114.554 -0.205 0.000 2.762 294 T HA 0.365 4.735 4.350 0.033 0.000 0.272 294 T C 1.072 175.805 174.700 0.054 0.000 0.982 294 T CA -0.098 61.990 62.100 -0.020 0.000 1.013 294 T CB 1.209 70.046 68.868 -0.052 0.000 1.309 294 T HN 0.586 nan 8.240 nan 0.000 0.572 295 G N -0.468 108.350 108.800 0.029 0.000 2.470 295 G HA2 -0.097 3.883 3.960 0.033 0.000 0.220 295 G HA3 -0.097 3.883 3.960 0.033 0.000 0.220 295 G C 1.458 176.285 174.900 -0.122 0.000 1.121 295 G CA 0.044 45.138 45.100 -0.009 0.000 0.766 295 G HN 0.709 nan 8.290 nan 0.000 0.553 296 R N -0.277 120.083 120.500 -0.234 0.000 2.276 296 R HA 0.061 4.421 4.340 0.033 0.000 0.203 296 R C 1.603 177.661 176.300 -0.404 0.000 1.017 296 R CA 0.721 56.550 56.100 -0.452 0.000 1.010 296 R CB -0.060 29.695 30.300 -0.908 0.000 0.900 296 R HN 0.370 nan 8.270 nan 0.000 0.469 297 N N -0.138 118.414 118.700 -0.246 0.000 2.392 297 N HA -0.008 4.751 4.740 0.033 0.000 0.177 297 N C -0.342 174.973 175.510 -0.327 0.000 1.066 297 N CA 0.012 52.903 53.050 -0.264 0.000 0.895 297 N CB 0.389 38.673 38.487 -0.338 0.000 0.988 297 N HN -0.029 nan 8.380 nan 0.000 0.457 298 L N 1.510 122.623 121.223 -0.183 0.000 2.276 298 L HA 0.336 4.695 4.340 0.033 0.000 0.286 298 L C -0.638 176.027 176.870 -0.342 0.000 1.061 298 L CA -0.071 54.663 54.840 -0.176 0.000 0.807 298 L CB 0.479 42.528 42.059 -0.017 0.000 1.177 298 L HN -0.119 nan 8.230 nan 0.000 0.429 299 K N 4.821 124.912 120.400 -0.514 0.000 2.400 299 K HA 0.545 4.884 4.320 0.033 0.000 0.246 299 K C -2.644 173.779 176.600 -0.295 0.000 0.995 299 K CA -2.080 53.888 56.287 -0.531 0.000 0.840 299 K CB 1.255 33.078 32.500 -1.127 0.000 1.293 299 K HN 0.265 nan 8.250 nan 0.000 0.445 300 P HA 0.031 nan 4.420 nan 0.000 0.258 300 P C 0.542 177.904 177.300 0.103 0.000 1.214 300 P CA 0.930 64.021 63.100 -0.014 0.000 0.872 300 P CB -0.196 31.515 31.700 0.019 0.000 0.890 301 G N 1.800 110.653 108.800 0.090 0.000 2.195 301 G HA2 -0.149 3.830 3.960 0.033 0.000 0.246 301 G HA3 -0.149 3.830 3.960 0.033 0.000 0.246 301 G C -0.351 174.738 174.900 0.314 0.000 0.984 301 G CA -0.138 45.076 45.100 0.190 0.000 0.633 301 G HN 0.575 nan 8.290 nan 0.000 0.525 302 W N -0.696 120.618 121.300 0.023 0.000 3.074 302 W HA 0.736 5.421 4.660 0.041 0.000 0.332 302 W C -1.269 175.225 176.519 -0.042 0.000 1.253 302 W CA -1.194 56.161 57.345 0.017 0.000 1.180 302 W CB 0.921 30.393 29.460 0.019 0.000 1.445 302 W HN 0.427 nan 8.180 nan 0.000 0.573 303 V N 2.196 122.098 119.914 -0.019 0.000 2.448 303 V HA 0.156 4.295 4.120 0.033 0.000 0.295 303 V C -0.372 175.450 176.094 -0.452 0.000 1.025 303 V CA -0.377 61.655 62.300 -0.447 0.000 0.859 303 V CB 1.509 32.924 31.823 -0.680 0.000 0.988 303 V HN 0.512 nan 8.190 nan 0.000 0.431 304 D N 3.103 123.178 120.400 -0.541 0.000 2.393 304 D HA 0.180 4.840 4.640 0.033 0.000 0.232 304 D C 0.020 176.121 176.300 -0.332 0.000 1.192 304 D CA -0.040 53.835 54.000 -0.209 0.000 0.882 304 D CB 0.893 41.603 40.800 -0.150 0.000 1.038 304 D HN 0.549 nan 8.370 nan 0.000 0.499 305 Y N 1.633 121.865 120.300 -0.113 0.000 2.523 305 Y HA 0.024 4.595 4.550 0.034 0.000 0.279 305 Y C 2.039 177.905 175.900 -0.056 0.000 1.139 305 Y CA 0.116 58.067 58.100 -0.249 0.000 1.296 305 Y CB 0.485 38.703 38.460 -0.403 0.000 1.045 305 Y HN 0.354 nan 8.280 nan 0.000 0.538 306 E N 0.562 120.833 120.200 0.118 0.000 2.099 306 E HA 0.021 4.391 4.350 0.033 0.000 0.191 306 E C 0.369 176.993 176.600 0.041 0.000 0.962 306 E CA 0.434 56.901 56.400 0.111 0.000 0.826 306 E CB -0.023 29.746 29.700 0.115 0.000 0.788 306 E HN 0.286 nan 8.360 nan 0.000 0.461 307 K N 1.981 122.366 120.400 -0.024 0.000 2.350 307 K HA 0.106 4.446 4.320 0.033 0.000 0.279 307 K C 0.286 176.690 176.600 -0.328 0.000 1.027 307 K CA -0.123 56.066 56.287 -0.163 0.000 0.969 307 K CB 0.539 32.946 32.500 -0.155 0.000 0.954 307 K HN -0.088 nan 8.250 nan 0.000 0.474 308 N N 2.209 120.654 118.700 -0.424 0.000 2.424 308 N HA 0.117 4.876 4.740 0.033 0.000 0.271 308 N C -0.416 174.721 175.510 -0.623 0.000 0.985 308 N CA -0.239 52.497 53.050 -0.523 0.000 0.921 308 N CB 0.726 38.864 38.487 -0.581 0.000 1.149 308 N HN 0.625 nan 8.380 nan 0.000 0.492 309 H N 0.722 119.641 119.070 -0.253 0.000 2.986 309 H HA 0.095 4.671 4.556 0.034 0.000 0.267 309 H C 1.203 176.419 175.328 -0.188 0.000 1.072 309 H CA 0.268 56.211 56.048 -0.175 0.000 1.202 309 H CB 0.735 30.411 29.762 -0.144 0.000 1.535 309 H HN 0.608 nan 8.280 nan 0.000 0.522 310 S N -0.496 115.084 115.700 -0.201 0.000 2.483 310 S HA 0.176 4.666 4.470 0.033 0.000 0.221 310 S C 1.797 176.273 174.600 -0.208 0.000 1.030 310 S CA 0.583 58.659 58.200 -0.207 0.000 0.925 310 S CB 0.419 63.438 63.200 -0.301 0.000 0.795 310 S HN 0.445 nan 8.310 nan 0.000 0.511 311 G N 1.002 109.609 108.800 -0.322 0.000 2.136 311 G HA2 -0.187 3.793 3.960 0.033 0.000 0.242 311 G HA3 -0.187 3.793 3.960 0.033 0.000 0.242 311 G C -0.265 174.536 174.900 -0.166 0.000 0.989 311 G CA 0.393 45.382 45.100 -0.185 0.000 0.682 311 G HN 0.566 nan 8.290 nan 0.000 0.522 312 L N -0.725 120.210 121.223 -0.481 0.000 2.410 312 L HA 0.717 5.077 4.340 0.033 0.000 0.270 312 L C -0.180 176.433 176.870 -0.428 0.000 0.983 312 L CA -1.150 53.551 54.840 -0.233 0.000 0.822 312 L CB 1.627 43.571 42.059 -0.193 0.000 1.285 312 L HN 0.121 nan 8.230 nan 0.000 0.409 313 W N 4.927 126.189 121.300 -0.063 0.000 2.844 313 W HA 0.758 5.442 4.660 0.041 0.000 0.340 313 W C -0.307 176.185 176.519 -0.046 0.000 1.093 313 W CA -0.678 56.625 57.345 -0.070 0.000 1.212 313 W CB 2.380 31.808 29.460 -0.053 0.000 1.422 313 W HN 0.469 nan 8.180 nan 0.000 0.515 314 M N 1.415 121.096 119.600 0.134 0.000 2.682 314 M HA 0.515 5.014 4.480 0.033 0.000 0.272 314 M C -3.095 173.210 176.300 0.008 0.000 1.232 314 M CA -2.082 53.264 55.300 0.076 0.000 0.849 314 M CB 2.359 34.995 32.600 0.060 0.000 1.695 314 M HN -0.142 nan 8.290 nan 0.000 0.481 315 P HA 0.187 nan 4.420 nan 0.000 0.271 315 P C -0.393 176.857 177.300 -0.085 0.000 1.220 315 P CA -0.140 62.939 63.100 -0.035 0.000 0.768 315 P CB 0.870 32.568 31.700 -0.004 0.000 0.848 316 K N 3.460 123.770 120.400 -0.151 0.000 2.147 316 K HA -0.194 4.145 4.320 0.033 0.000 0.205 316 K C 1.550 178.091 176.600 -0.098 0.000 1.049 316 K CA 1.564 57.724 56.287 -0.212 0.000 0.936 316 K CB 0.119 32.432 32.500 -0.312 0.000 0.722 316 K HN 0.568 nan 8.250 nan 0.000 0.446 317 E N -0.223 119.944 120.200 -0.054 0.000 2.274 317 E HA -0.150 4.220 4.350 0.033 0.000 0.194 317 E C 1.382 177.980 176.600 -0.003 0.000 0.996 317 E CA 0.482 56.874 56.400 -0.014 0.000 0.840 317 E CB 0.059 29.757 29.700 -0.004 0.000 0.772 317 E HN 0.130 nan 8.360 nan 0.000 0.491 318 R N 0.275 120.769 120.500 -0.011 0.000 2.310 318 R HA 0.216 4.575 4.340 0.033 0.000 0.202 318 R C 1.896 178.173 176.300 -0.038 0.000 0.933 318 R CA 0.694 56.795 56.100 0.001 0.000 1.054 318 R CB 0.207 30.525 30.300 0.030 0.000 0.985 318 R HN 0.268 nan 8.270 nan 0.000 0.489 319 A N 2.327 125.129 122.820 -0.030 0.000 1.969 319 A HA -0.196 4.144 4.320 0.033 0.000 0.218 319 A C 2.019 179.659 177.584 0.095 0.000 1.169 319 A CA 1.315 53.352 52.037 -0.001 0.000 0.635 319 A CB -0.225 18.753 19.000 -0.036 0.000 0.810 319 A HN 0.350 nan 8.150 nan 0.000 0.445 320 K N -0.011 120.416 120.400 0.047 0.000 2.362 320 K HA -0.095 4.245 4.320 0.033 0.000 0.200 320 K C 1.242 177.803 176.600 -0.066 0.000 1.046 320 K CA 1.470 57.750 56.287 -0.013 0.000 0.952 320 K CB -0.225 32.271 32.500 -0.007 0.000 0.753 320 K HN 0.547 nan 8.250 nan 0.000 0.466 321 E N 0.743 120.914 120.200 -0.050 0.000 2.204 321 E HA -0.095 4.274 4.350 0.033 0.000 0.194 321 E C 1.626 178.169 176.600 -0.094 0.000 0.989 321 E CA 0.761 57.139 56.400 -0.037 0.000 0.824 321 E CB -0.007 29.725 29.700 0.054 0.000 0.756 321 E HN 0.255 nan 8.360 nan 0.000 0.477 322 L N -0.246 120.870 121.223 -0.177 0.000 2.130 322 L HA 0.053 4.412 4.340 0.033 0.000 0.200 322 L C 0.749 177.451 176.870 -0.280 0.000 1.075 322 L CA 0.857 55.554 54.840 -0.238 0.000 0.768 322 L CB 0.273 42.092 42.059 -0.401 0.000 0.933 322 L HN -0.146 nan 8.230 nan 0.000 0.451 323 R N 0.211 120.450 120.500 -0.435 0.000 2.574 323 R HA 0.165 4.525 4.340 0.033 0.000 0.288 323 R C -0.118 175.679 176.300 -0.837 0.000 1.004 323 R CA -0.394 55.161 56.100 -0.908 0.000 0.895 323 R CB 1.460 30.594 30.300 -1.942 0.000 1.191 323 R HN 0.093 nan 8.270 nan 0.000 0.444 324 D N 2.271 122.342 120.400 -0.549 0.000 2.178 324 D HA -0.189 4.470 4.640 0.033 0.000 0.201 324 D C 1.352 177.502 176.300 -0.251 0.000 0.980 324 D CA 1.287 55.117 54.000 -0.284 0.000 0.842 324 D CB -0.317 40.406 40.800 -0.128 0.000 0.948 324 D HN 0.562 nan 8.370 nan 0.000 0.472 325 F N -0.948 118.847 119.950 -0.258 0.000 2.699 325 F HA 0.126 4.667 4.527 0.025 0.000 0.298 325 F C 1.404 177.112 175.800 -0.153 0.000 1.154 325 F CA -0.309 57.535 58.000 -0.260 0.000 1.457 325 F CB -1.003 37.757 39.000 -0.399 0.000 1.106 325 F HN -0.224 nan 8.300 nan 0.000 0.585 326 Y N 1.317 121.476 120.300 -0.236 0.000 2.497 326 Y HA 0.133 4.698 4.550 0.025 0.000 0.292 326 Y C 2.414 178.377 175.900 0.106 0.000 1.137 326 Y CA 0.002 58.107 58.100 0.008 0.000 1.285 326 Y CB -1.057 37.348 38.460 -0.092 0.000 0.991 326 Y HN 0.297 nan 8.280 nan 0.000 0.556 327 A N -1.118 121.820 122.820 0.196 0.000 2.178 327 A HA 0.094 4.434 4.320 0.033 0.000 0.211 327 A C 0.954 178.647 177.584 0.183 0.000 1.157 327 A CA 0.526 52.657 52.037 0.157 0.000 0.780 327 A CB -0.375 18.679 19.000 0.091 0.000 0.828 327 A HN 0.167 nan 8.150 nan 0.000 0.476 328 T N 2.254 116.944 114.554 0.226 0.000 2.771 328 T HA 0.487 4.857 4.350 0.033 0.000 0.281 328 T C -2.950 171.937 174.700 0.312 0.000 0.982 328 T CA -1.334 60.905 62.100 0.232 0.000 0.978 328 T CB 1.551 70.534 68.868 0.192 0.000 0.930 328 T HN -0.042 nan 8.240 nan 0.000 0.447 329 P HA 0.117 nan 4.420 nan 0.000 0.264 329 P C -0.323 176.810 177.300 -0.279 0.000 1.193 329 P CA 0.160 63.262 63.100 0.003 0.000 0.763 329 P CB 0.245 32.059 31.700 0.190 0.000 0.810 330 H N 1.358 119.905 119.070 -0.871 0.000 2.948 330 H HA 0.414 4.988 4.556 0.030 0.000 0.315 330 H C -1.531 173.227 175.328 -0.949 0.000 1.360 330 H CA -1.213 54.286 56.048 -0.914 0.000 1.125 330 H CB 0.427 30.042 29.762 -0.245 0.000 1.844 330 H HN 0.184 nan 8.280 nan 0.000 0.529 331 L N 1.663 122.677 121.223 -0.348 0.000 2.331 331 L HA 0.391 4.751 4.340 0.033 0.000 0.278 331 L C -0.909 175.832 176.870 -0.214 0.000 1.106 331 L CA -0.200 54.546 54.840 -0.157 0.000 0.824 331 L CB 0.685 42.725 42.059 -0.032 0.000 1.142 331 L HN 0.447 nan 8.230 nan 0.000 0.443 332 V N 6.001 125.727 119.914 -0.314 0.000 2.448 332 V HA 0.566 4.705 4.120 0.033 0.000 0.295 332 V C -0.393 175.488 176.094 -0.353 0.000 1.025 332 V CA -0.648 61.366 62.300 -0.476 0.000 0.859 332 V CB 1.795 33.137 31.823 -0.801 0.000 0.988 332 V HN 0.567 nan 8.190 nan 0.000 0.431 333 V N 3.337 123.066 119.914 -0.308 0.000 2.680 333 V HA 0.773 4.912 4.120 0.033 0.000 0.309 333 V C 0.473 176.544 176.094 -0.038 0.000 1.052 333 V CA -0.763 61.453 62.300 -0.140 0.000 0.908 333 V CB 1.924 33.689 31.823 -0.097 0.000 1.001 333 V HN 1.001 nan 8.190 nan 0.000 0.431 334 A N 1.498 124.310 122.820 -0.013 0.000 2.407 334 A HA 0.441 4.781 4.320 0.033 0.000 0.248 334 A C 0.512 178.235 177.584 0.231 0.000 1.082 334 A CA 0.297 52.347 52.037 0.021 0.000 0.785 334 A CB 0.077 19.064 19.000 -0.022 0.000 1.020 334 A HN 1.102 nan 8.150 nan 0.000 0.489 335 H N 0.533 119.632 119.070 0.047 0.000 2.501 335 H HA 0.186 4.703 4.556 -0.067 0.000 0.281 335 H C 0.264 175.749 175.328 0.262 0.000 0.988 335 H CA 1.602 57.749 56.048 0.165 0.000 1.232 335 H CB 0.648 30.370 29.762 -0.066 0.000 1.455 335 H HN 0.479 nan 8.280 nan 0.000 0.501 336 T N 1.516 116.098 114.554 0.047 0.000 3.390 336 T HA 0.318 4.687 4.350 0.033 0.000 0.315 336 T C 0.040 174.689 174.700 -0.087 0.000 1.799 336 T CA -0.421 61.645 62.100 -0.057 0.000 1.553 336 T CB 0.071 68.945 68.868 0.011 0.000 1.002 336 T HN 0.226 nan 8.240 nan 0.000 0.715 337 K N 1.414 121.763 120.400 -0.085 0.000 2.706 337 K HA 0.465 4.804 4.320 0.033 0.000 0.203 337 K C 0.936 177.480 176.600 -0.093 0.000 1.102 337 K CA -0.521 55.716 56.287 -0.084 0.000 1.058 337 K CB 1.151 33.612 32.500 -0.064 0.000 0.779 337 K HN 0.626 nan 8.250 nan 0.000 0.483 338 G N 0.770 109.492 108.800 -0.130 0.000 2.725 338 G HA2 -0.248 3.731 3.960 0.033 0.000 0.220 338 G HA3 -0.248 3.731 3.960 0.033 0.000 0.220 338 G C -0.290 174.561 174.900 -0.082 0.000 1.357 338 G CA -0.821 44.208 45.100 -0.118 0.000 0.866 338 G HN 0.077 nan 8.290 nan 0.000 0.548 339 T N 2.061 116.571 114.554 -0.074 0.000 3.185 339 T HA 0.525 4.894 4.350 0.033 0.000 0.287 339 T C 0.677 175.344 174.700 -0.054 0.000 1.051 339 T CA 0.926 62.990 62.100 -0.060 0.000 1.051 339 T CB -0.634 68.192 68.868 -0.070 0.000 1.034 339 T HN 0.859 nan 8.240 nan 0.000 0.685 340 R N -0.488 119.983 120.500 -0.047 0.000 2.733 340 R HA 0.651 5.011 4.340 0.033 0.000 0.272 340 R C -2.063 174.206 176.300 -0.052 0.000 1.029 340 R CA -1.097 54.972 56.100 -0.052 0.000 0.888 340 R CB 0.955 31.221 30.300 -0.058 0.000 1.251 340 R HN 0.083 nan 8.270 nan 0.000 0.464 341 V N 1.781 121.649 119.914 -0.076 0.000 2.328 341 V HA 0.406 4.546 4.120 0.033 0.000 0.278 341 V C -0.576 175.460 176.094 -0.096 0.000 1.021 341 V CA -0.680 61.565 62.300 -0.093 0.000 0.838 341 V CB 1.358 33.096 31.823 -0.142 0.000 0.999 341 V HN 0.500 nan 8.190 nan 0.000 0.447 342 V N 4.379 124.246 119.914 -0.078 0.000 2.378 342 V HA 0.884 5.024 4.120 0.033 0.000 0.288 342 V C 0.247 176.284 176.094 -0.095 0.000 1.016 342 V CA -0.307 61.943 62.300 -0.083 0.000 0.840 342 V CB 1.500 33.275 31.823 -0.081 0.000 0.994 342 V HN 0.970 nan 8.190 nan 0.000 0.431 343 A N 3.987 126.753 122.820 -0.090 0.000 2.454 343 A HA 1.062 5.402 4.320 0.033 0.000 0.302 343 A C -0.506 177.051 177.584 -0.045 0.000 1.079 343 A CA -0.210 51.774 52.037 -0.089 0.000 0.731 343 A CB 2.121 21.068 19.000 -0.088 0.000 1.299 343 A HN 1.602 nan 8.150 nan 0.000 0.413 344 A N 0.703 123.499 122.820 -0.039 0.000 2.594 344 A HA 0.633 4.973 4.320 0.033 0.000 0.295 344 A C -1.445 176.201 177.584 0.102 0.000 1.071 344 A CA -0.331 51.737 52.037 0.051 0.000 0.685 344 A CB 0.860 19.870 19.000 0.017 0.000 1.285 344 A HN 1.396 nan 8.150 nan 0.000 0.405 345 W N 2.727 124.038 121.300 0.018 0.000 2.358 345 W HA 0.347 5.028 4.660 0.036 0.000 0.307 345 W C -1.116 175.451 176.519 0.079 0.000 1.203 345 W CA 0.152 57.518 57.345 0.036 0.000 1.279 345 W CB 1.199 30.705 29.460 0.078 0.000 1.264 345 W HN 0.773 nan 8.180 nan 0.000 0.474 346 D N 4.907 125.064 120.400 -0.405 0.000 2.470 346 D HA -0.047 4.613 4.640 0.033 0.000 0.226 346 D C 1.465 177.638 176.300 -0.212 0.000 1.196 346 D CA 0.190 54.097 54.000 -0.156 0.000 0.979 346 D CB 0.456 41.165 40.800 -0.152 0.000 1.059 346 D HN 0.585 nan 8.370 nan 0.000 0.515 347 E N 2.543 122.832 120.200 0.148 0.000 2.150 347 E HA -0.148 4.221 4.350 0.033 0.000 0.193 347 E C 1.357 178.061 176.600 0.174 0.000 0.985 347 E CA 0.534 57.103 56.400 0.281 0.000 0.814 347 E CB 0.086 30.023 29.700 0.395 0.000 0.752 347 E HN 0.325 nan 8.360 nan 0.000 0.466 348 R N 0.620 121.184 120.500 0.107 0.000 2.161 348 R HA 0.204 4.564 4.340 0.033 0.000 0.213 348 R C 0.356 176.792 176.300 0.227 0.000 1.055 348 R CA 0.583 56.717 56.100 0.055 0.000 0.996 348 R CB 0.018 30.131 30.300 -0.312 0.000 0.901 348 R HN 0.211 nan 8.270 nan 0.000 0.456 349 A N 0.919 123.914 122.820 0.291 0.000 2.089 349 A HA -0.208 4.132 4.320 0.033 0.000 0.260 349 A C -0.901 176.944 177.584 0.436 0.000 1.378 349 A CA 0.261 52.514 52.037 0.359 0.000 0.714 349 A CB -1.870 17.297 19.000 0.279 0.000 1.180 349 A HN 0.311 nan 8.150 nan 0.000 0.304 350 Y N 1.755 122.179 120.300 0.206 0.000 2.519 350 Y HA 0.656 5.224 4.550 0.030 0.000 0.324 350 Y C -1.765 174.028 175.900 -0.177 0.000 1.214 350 Y CA -1.952 56.140 58.100 -0.013 0.000 1.260 350 Y CB 1.053 39.448 38.460 -0.109 0.000 1.311 350 Y HN 0.455 nan 8.280 nan 0.000 0.505 351 P HA 0.008 nan 4.420 nan 0.000 0.271 351 P C -1.316 175.639 177.300 -0.575 0.000 1.216 351 P CA 0.081 62.828 63.100 -0.588 0.000 0.771 351 P CB 0.494 31.997 31.700 -0.328 0.000 0.864 352 W N 2.474 123.418 121.300 -0.594 0.000 2.702 352 W HA 0.473 5.146 4.660 0.022 0.000 0.331 352 W C 1.530 178.019 176.519 -0.050 0.000 1.049 352 W CA -0.527 56.723 57.345 -0.160 0.000 1.230 352 W CB 2.052 31.638 29.460 0.210 0.000 1.408 352 W HN 0.335 nan 8.180 nan 0.000 0.492 353 R N 0.518 121.053 120.500 0.058 0.000 2.265 353 R HA 0.116 4.475 4.340 0.033 0.000 0.194 353 R C -0.095 176.351 176.300 0.244 0.000 0.931 353 R CA 0.862 57.004 56.100 0.070 0.000 1.032 353 R CB 0.510 30.695 30.300 -0.192 0.000 0.980 353 R HN 0.409 nan 8.270 nan 0.000 0.497 354 E N 0.269 120.620 120.200 0.252 0.000 2.450 354 E HA 0.280 4.649 4.350 0.033 0.000 0.272 354 E C -0.746 175.704 176.600 -0.249 0.000 0.967 354 E CA -0.677 55.769 56.400 0.077 0.000 0.818 354 E CB 1.362 31.132 29.700 0.118 0.000 1.401 354 E HN 0.032 nan 8.360 nan 0.000 0.450 355 E N -0.678 119.072 120.200 -0.750 0.000 8.839 355 E HA -0.165 4.204 4.350 0.033 0.000 0.490 355 E C -0.947 174.731 176.600 -1.536 0.000 1.298 355 E CA 0.324 56.139 56.400 -0.975 0.000 2.312 355 E CB -1.061 28.229 29.700 -0.683 0.000 1.006 355 E HN 0.332 nan 8.360 nan 0.000 0.262 356 F N 1.010 120.453 119.950 -0.845 0.000 2.389 356 F HA 0.306 4.873 4.527 0.067 0.000 0.337 356 F C 1.264 176.521 175.800 -0.906 0.000 1.112 356 F CA 0.249 57.855 58.000 -0.656 0.000 1.192 356 F CB 0.662 39.483 39.000 -0.297 0.000 1.185 356 F HN 0.148 nan 8.300 nan 0.000 0.552 357 H N 3.882 122.834 119.070 -0.196 0.000 2.727 357 H HA 0.381 4.955 4.556 0.029 0.000 0.330 357 H C -1.258 173.871 175.328 -0.331 0.000 0.986 357 H CA -0.744 55.119 56.048 -0.309 0.000 1.251 357 H CB 1.685 31.111 29.762 -0.560 0.000 1.493 357 H HN 0.335 nan 8.280 nan 0.000 0.515 358 L N 4.683 125.840 121.223 -0.109 0.000 2.280 358 L HA 0.197 4.557 4.340 0.033 0.000 0.287 358 L C -0.559 176.406 176.870 0.159 0.000 1.023 358 L CA -0.366 54.424 54.840 -0.084 0.000 0.819 358 L CB 1.015 42.805 42.059 -0.450 0.000 1.212 358 L HN 0.351 nan 8.230 nan 0.000 0.420 359 L N 6.022 127.390 121.223 0.241 0.000 2.287 359 L HA 0.512 4.872 4.340 0.033 0.000 0.287 359 L C -2.096 175.005 176.870 0.384 0.000 1.022 359 L CA -2.144 52.867 54.840 0.286 0.000 0.814 359 L CB 1.085 43.202 42.059 0.097 0.000 1.217 359 L HN 0.320 nan 8.230 nan 0.000 0.420 360 P HA 0.053 nan 4.420 nan 0.000 0.265 360 P C -0.158 177.099 177.300 -0.072 0.000 1.193 360 P CA 0.016 62.997 63.100 -0.198 0.000 0.765 360 P CB 0.939 32.566 31.700 -0.122 0.000 0.823 361 K N 1.368 121.622 120.400 -0.244 0.000 2.118 361 K HA 0.114 4.454 4.320 0.033 0.000 0.240 361 K C 0.494 177.027 176.600 -0.111 0.000 1.035 361 K CA -0.424 55.773 56.287 -0.149 0.000 0.899 361 K CB 0.217 32.554 32.500 -0.271 0.000 1.085 361 K HN 0.390 nan 8.250 nan 0.000 0.498 362 E N 0.034 120.226 120.200 -0.015 0.000 2.366 362 E HA 0.079 4.449 4.350 0.033 0.000 0.266 362 E C 0.470 176.991 176.600 -0.133 0.000 1.015 362 E CA 1.231 57.615 56.400 -0.027 0.000 0.906 362 E CB 0.151 29.877 29.700 0.042 0.000 0.979 362 E HN 0.667 nan 8.360 nan 0.000 0.443 363 G N 2.893 111.616 108.800 -0.128 0.000 2.141 363 G HA2 -0.227 3.752 3.960 0.033 0.000 0.242 363 G HA3 -0.227 3.752 3.960 0.033 0.000 0.242 363 G C -0.111 174.614 174.900 -0.292 0.000 0.982 363 G CA 0.089 45.099 45.100 -0.149 0.000 0.662 363 G HN 0.520 nan 8.290 nan 0.000 0.527 364 V N 0.977 120.681 119.914 -0.350 0.000 2.385 364 V HA 0.545 4.685 4.120 0.033 0.000 0.269 364 V C 0.884 176.901 176.094 -0.130 0.000 1.043 364 V CA -0.485 61.607 62.300 -0.346 0.000 0.906 364 V CB 1.177 32.724 31.823 -0.460 0.000 0.995 364 V HN 0.360 nan 8.190 nan 0.000 0.467 365 R N 4.514 125.005 120.500 -0.015 0.000 2.349 365 R HA 0.734 5.093 4.340 0.033 0.000 0.299 365 R C -0.834 175.498 176.300 0.055 0.000 1.027 365 R CA -0.303 55.823 56.100 0.043 0.000 0.958 365 R CB 1.040 31.395 30.300 0.092 0.000 1.047 365 R HN 0.671 nan 8.270 nan 0.000 0.468 366 L N -0.816 120.439 121.223 0.053 0.000 2.393 366 L HA 0.644 5.003 4.340 0.033 0.000 0.260 366 L C -0.916 175.988 176.870 0.057 0.000 1.002 366 L CA -0.967 53.930 54.840 0.095 0.000 0.818 366 L CB 1.957 44.111 42.059 0.159 0.000 1.369 366 L HN 0.311 nan 8.230 nan 0.000 0.412 367 D N 1.222 121.672 120.400 0.084 0.000 2.464 367 D HA 0.482 5.142 4.640 0.033 0.000 0.243 367 D C -2.017 174.292 176.300 0.015 0.000 1.104 367 D CA -1.955 52.063 54.000 0.029 0.000 0.883 367 D CB 1.860 42.696 40.800 0.061 0.000 1.050 367 D HN 0.310 nan 8.370 nan 0.000 0.524 368 P HA -0.195 nan 4.420 nan 0.000 0.214 368 P C 1.437 178.679 177.300 -0.096 0.000 1.163 368 P CA 1.557 64.486 63.100 -0.284 0.000 0.889 368 P CB 0.150 31.229 31.700 -1.034 0.000 0.790 369 S N -1.694 113.942 115.700 -0.106 0.000 2.382 369 S HA -0.103 4.386 4.470 0.033 0.000 0.228 369 S C 2.116 176.756 174.600 0.067 0.000 1.027 369 S CA 1.609 59.806 58.200 -0.006 0.000 0.991 369 S CB -1.432 61.760 63.200 -0.014 0.000 0.823 369 S HN 0.015 nan 8.310 nan 0.000 0.469 370 S N 1.543 117.308 115.700 0.109 0.000 2.387 370 S HA 0.136 4.625 4.470 0.033 0.000 0.226 370 S C 1.689 176.400 174.600 0.185 0.000 1.026 370 S CA 0.910 59.245 58.200 0.226 0.000 0.972 370 S CB -0.511 62.888 63.200 0.332 0.000 0.814 370 S HN 0.430 nan 8.310 nan 0.000 0.477 371 L N 1.781 123.106 121.223 0.169 0.000 2.093 371 L HA 0.022 4.381 4.340 0.033 0.000 0.208 371 L C 2.110 178.998 176.870 0.029 0.000 1.085 371 L CA 1.490 56.380 54.840 0.084 0.000 0.755 371 L CB -0.696 41.491 42.059 0.213 0.000 0.904 371 L HN 0.107 nan 8.230 nan 0.000 0.435 372 V N -0.481 119.471 119.914 0.064 0.000 2.343 372 V HA -0.326 3.814 4.120 0.033 0.000 0.247 372 V C 2.566 178.670 176.094 0.017 0.000 1.051 372 V CA 1.961 64.290 62.300 0.048 0.000 1.036 372 V CB -0.626 31.259 31.823 0.102 0.000 0.654 372 V HN 0.553 nan 8.190 nan 0.000 0.451 373 Q N -1.289 118.536 119.800 0.042 0.000 2.084 373 Q HA -0.248 4.111 4.340 0.033 0.000 0.202 373 Q C 2.154 178.178 176.000 0.038 0.000 0.978 373 Q CA 2.056 57.891 55.803 0.053 0.000 0.844 373 Q CB -0.242 28.555 28.738 0.098 0.000 0.898 373 Q HN 0.871 nan 8.270 nan 0.000 0.426 374 W N 0.976 122.108 121.300 -0.279 0.000 2.381 374 W HA -0.152 4.530 4.660 0.036 0.000 0.301 374 W C 1.296 177.683 176.519 -0.221 0.000 1.205 374 W CA 0.802 57.915 57.345 -0.386 0.000 1.285 374 W CB -0.014 28.839 29.460 -1.013 0.000 1.133 374 W HN 0.129 nan 8.180 nan 0.000 0.521 375 L N 1.180 122.180 121.223 -0.372 0.000 2.141 375 L HA -0.213 4.146 4.340 0.033 0.000 0.209 375 L C 1.836 178.522 176.870 -0.306 0.000 1.094 375 L CA 1.080 55.671 54.840 -0.415 0.000 0.763 375 L CB -0.867 41.058 42.059 -0.225 0.000 0.908 375 L HN -0.046 nan 8.230 nan 0.000 0.437 376 N N -0.445 118.143 118.700 -0.188 0.000 2.353 376 N HA -0.007 4.753 4.740 0.033 0.000 0.185 376 N C 0.772 176.215 175.510 -0.113 0.000 1.098 376 N CA 0.286 53.264 53.050 -0.120 0.000 0.872 376 N CB 0.069 38.529 38.487 -0.045 0.000 0.970 376 N HN 0.278 nan 8.380 nan 0.000 0.467 377 S N 0.589 116.196 115.700 -0.154 0.000 2.576 377 S HA 0.088 4.578 4.470 0.033 0.000 0.272 377 S C 1.146 175.677 174.600 -0.115 0.000 1.352 377 S CA -0.255 57.891 58.200 -0.090 0.000 1.021 377 S CB 1.316 64.505 63.200 -0.019 0.000 0.887 377 S HN 0.008 nan 8.310 nan 0.000 0.542 378 E N 1.416 121.592 120.200 -0.041 0.000 2.274 378 E HA -0.022 4.347 4.350 0.033 0.000 0.194 378 E C 2.224 178.804 176.600 -0.034 0.000 0.996 378 E CA 1.183 57.564 56.400 -0.032 0.000 0.840 378 E CB -0.889 28.811 29.700 0.001 0.000 0.772 378 E HN 0.810 nan 8.360 nan 0.000 0.491 379 A N 0.883 123.688 122.820 -0.024 0.000 1.930 379 A HA -0.156 4.184 4.320 0.033 0.000 0.217 379 A C 2.180 179.703 177.584 -0.102 0.000 1.175 379 A CA 1.625 53.664 52.037 0.003 0.000 0.627 379 A CB -0.311 18.778 19.000 0.150 0.000 0.815 379 A HN 0.200 nan 8.150 nan 0.000 0.443 380 M N -0.695 118.714 119.600 -0.318 0.000 2.200 380 M HA -0.073 4.426 4.480 0.033 0.000 0.265 380 M C 1.955 178.175 176.300 -0.134 0.000 1.066 380 M CA 1.411 56.493 55.300 -0.363 0.000 1.127 380 M CB -0.352 31.837 32.600 -0.684 0.000 1.379 380 M HN 0.355 nan 8.290 nan 0.000 0.420 381 Q N 0.194 119.921 119.800 -0.122 0.000 2.084 381 Q HA -0.207 4.152 4.340 0.033 0.000 0.202 381 Q C 2.142 178.119 176.000 -0.038 0.000 0.978 381 Q CA 1.651 57.410 55.803 -0.072 0.000 0.844 381 Q CB -0.774 27.923 28.738 -0.068 0.000 0.898 381 Q HN 0.613 nan 8.270 nan 0.000 0.426 382 K N -0.181 120.208 120.400 -0.019 0.000 2.097 382 K HA -0.198 4.141 4.320 0.033 0.000 0.205 382 K C 2.066 178.679 176.600 0.022 0.000 1.050 382 K CA 1.179 57.465 56.287 -0.001 0.000 0.938 382 K CB -0.092 32.419 32.500 0.019 0.000 0.718 382 K HN 0.192 nan 8.250 nan 0.000 0.442 383 H N 0.385 119.428 119.070 -0.045 0.000 2.321 383 H HA -0.116 4.459 4.556 0.032 0.000 0.300 383 H C 1.758 177.072 175.328 -0.023 0.000 1.087 383 H CA 2.431 58.464 56.048 -0.024 0.000 1.319 383 H CB -0.150 29.601 29.762 -0.019 0.000 1.379 383 H HN 0.101 nan 8.280 nan 0.000 0.501 384 V N -1.249 118.646 119.914 -0.031 0.000 2.548 384 V HA -0.048 4.092 4.120 0.033 0.000 0.249 384 V C 2.445 178.516 176.094 -0.037 0.000 1.055 384 V CA 1.859 64.173 62.300 0.023 0.000 1.065 384 V CB -0.613 31.268 31.823 0.097 0.000 0.681 384 V HN 0.163 nan 8.190 nan 0.000 0.462 385 R N 1.316 121.760 120.500 -0.093 0.000 2.115 385 R HA -0.034 4.325 4.340 0.033 0.000 0.230 385 R C 2.221 178.376 176.300 -0.240 0.000 1.111 385 R CA 2.156 58.165 56.100 -0.153 0.000 0.976 385 R CB -1.469 28.760 30.300 -0.118 0.000 0.870 385 R HN 0.634 nan 8.270 nan 0.000 0.445 386 T N 0.690 115.116 114.554 -0.212 0.000 2.737 386 T HA -0.051 4.319 4.350 0.033 0.000 0.265 386 T C 1.739 176.250 174.700 -0.316 0.000 1.038 386 T CA 1.483 63.453 62.100 -0.216 0.000 1.144 386 T CB -0.156 68.653 68.868 -0.097 0.000 0.866 386 T HN 0.128 nan 8.240 nan 0.000 0.434 387 L N -0.873 120.081 121.223 -0.450 0.000 2.072 387 L HA 0.000 4.360 4.340 0.033 0.000 0.205 387 L C 1.849 178.238 176.870 -0.800 0.000 1.079 387 L CA 1.354 55.777 54.840 -0.695 0.000 0.752 387 L CB -0.282 41.078 42.059 -1.165 0.000 0.906 387 L HN 0.318 nan 8.230 nan 0.000 0.436 388 Y N -1.998 118.061 120.300 -0.401 0.000 2.453 388 Y HA 0.256 4.831 4.550 0.042 0.000 0.247 388 Y C 1.333 176.522 175.900 -1.185 0.000 1.124 388 Y CA -0.936 56.761 58.100 -0.672 0.000 1.243 388 Y CB 0.096 38.368 38.460 -0.314 0.000 1.213 388 Y HN -0.040 nan 8.280 nan 0.000 0.523 389 R N 0.813 120.874 120.500 -0.731 0.000 3.707 389 R HA -0.286 4.074 4.340 0.033 0.000 0.504 389 R C -0.054 175.999 176.300 -0.412 0.000 0.241 389 R CA 2.027 57.739 56.100 -0.646 0.000 1.576 389 R CB -1.439 28.321 30.300 -0.900 0.000 0.924 389 R HN 0.444 nan 8.270 nan 0.000 0.597 390 D N 0.025 120.254 120.400 -0.284 0.000 2.623 390 D HA 0.143 4.802 4.640 0.033 0.000 0.252 390 D C 0.922 177.303 176.300 0.133 0.000 1.294 390 D CA -0.229 53.742 54.000 -0.050 0.000 0.824 390 D CB -0.100 40.714 40.800 0.022 0.000 1.070 390 D HN 0.190 nan 8.370 nan 0.000 0.487 391 F N 1.554 121.549 119.950 0.075 0.000 2.091 391 F HA -0.082 4.461 4.527 0.026 0.000 0.299 391 F C 1.513 177.339 175.800 0.043 0.000 1.103 391 F CA 0.524 58.564 58.000 0.067 0.000 1.228 391 F CB -0.946 38.087 39.000 0.054 0.000 0.984 391 F HN 0.048 nan 8.300 nan 0.000 0.477 392 V N -3.661 116.389 119.914 0.226 0.000 2.914 392 V HA 0.482 4.622 4.120 0.033 0.000 0.314 392 V C -2.371 173.732 176.094 0.016 0.000 1.084 392 V CA -1.891 60.498 62.300 0.149 0.000 0.963 392 V CB 1.929 33.889 31.823 0.228 0.000 1.025 392 V HN -0.158 nan 8.190 nan 0.000 0.432 393 P HA 0.287 nan 4.420 nan 0.000 0.249 393 P C -0.469 176.486 177.300 -0.575 0.000 1.593 393 P CA 0.485 63.388 63.100 -0.327 0.000 0.896 393 P CB -0.615 30.858 31.700 -0.379 0.000 1.581 394 H N -1.258 117.758 119.070 -0.090 0.000 2.980 394 H HA 0.483 5.079 4.556 0.066 0.000 0.367 394 H C -0.896 174.394 175.328 -0.064 0.000 1.206 394 H CA -0.997 54.958 56.048 -0.155 0.000 1.126 394 H CB 1.527 31.142 29.762 -0.246 0.000 1.838 394 H HN -0.125 nan 8.280 nan 0.000 0.552 395 L N 2.459 123.773 121.223 0.152 0.000 2.257 395 L HA 0.351 4.711 4.340 0.033 0.000 0.290 395 L C 0.188 177.256 176.870 0.329 0.000 1.044 395 L CA -0.122 54.796 54.840 0.129 0.000 0.810 395 L CB 0.392 42.512 42.059 0.102 0.000 1.193 395 L HN 0.855 nan 8.230 nan 0.000 0.425 396 T N 1.318 115.958 114.554 0.142 0.000 2.881 396 T HA 0.222 4.592 4.350 0.033 0.000 0.278 396 T C 1.091 175.778 174.700 -0.021 0.000 0.982 396 T CA -0.489 61.744 62.100 0.222 0.000 0.989 396 T CB 0.909 69.843 68.868 0.109 0.000 1.058 396 T HN 0.587 nan 8.240 nan 0.000 0.529 397 L N 0.582 121.801 121.223 -0.006 0.000 2.042 397 L HA -0.005 4.354 4.340 0.033 0.000 0.210 397 L C 2.619 179.394 176.870 -0.157 0.000 1.076 397 L CA 1.661 56.376 54.840 -0.208 0.000 0.749 397 L CB -0.709 41.339 42.059 -0.019 0.000 0.893 397 L HN 0.547 nan 8.230 nan 0.000 0.432 398 R N -0.711 119.744 120.500 -0.075 0.000 2.148 398 R HA -0.053 4.306 4.340 0.033 0.000 0.227 398 R C 2.075 178.328 176.300 -0.078 0.000 1.103 398 R CA 1.702 57.776 56.100 -0.044 0.000 0.983 398 R CB -0.765 29.540 30.300 0.008 0.000 0.874 398 R HN 0.498 nan 8.270 nan 0.000 0.451 399 M N -0.298 119.176 119.600 -0.209 0.000 2.160 399 M HA -0.083 4.417 4.480 0.033 0.000 0.264 399 M C 2.104 178.318 176.300 -0.144 0.000 1.073 399 M CA 1.049 56.164 55.300 -0.308 0.000 1.142 399 M CB -0.371 31.836 32.600 -0.655 0.000 1.358 399 M HN -0.004 nan 8.290 nan 0.000 0.422 400 L N 1.491 122.585 121.223 -0.216 0.000 2.046 400 L HA -0.198 4.162 4.340 0.033 0.000 0.208 400 L C 2.418 179.204 176.870 -0.141 0.000 1.077 400 L CA 2.034 56.731 54.840 -0.239 0.000 0.747 400 L CB -0.651 41.105 42.059 -0.506 0.000 0.896 400 L HN 0.437 nan 8.230 nan 0.000 0.432 401 E N -1.198 118.934 120.200 -0.114 0.000 2.338 401 E HA -0.203 4.167 4.350 0.033 0.000 0.197 401 E C 1.807 178.422 176.600 0.026 0.000 1.007 401 E CA 0.793 57.171 56.400 -0.037 0.000 0.849 401 E CB -0.295 29.388 29.700 -0.029 0.000 0.774 401 E HN 0.506 nan 8.360 nan 0.000 0.506 402 R N 0.580 121.109 120.500 0.048 0.000 2.334 402 R HA 0.256 4.616 4.340 0.033 0.000 0.216 402 R C 0.276 176.663 176.300 0.145 0.000 0.905 402 R CA -0.188 55.975 56.100 0.106 0.000 1.064 402 R CB 0.175 30.561 30.300 0.144 0.000 1.046 402 R HN 0.188 nan 8.270 nan 0.000 0.508 403 L N 4.188 125.481 121.223 0.117 0.000 2.462 403 L HA 0.118 4.477 4.340 0.033 0.000 0.272 403 L C -1.988 174.978 176.870 0.159 0.000 1.166 403 L CA -1.595 53.324 54.840 0.132 0.000 0.880 403 L CB 0.158 42.249 42.059 0.054 0.000 1.142 403 L HN -0.221 nan 8.230 nan 0.000 0.473 404 P HA 0.185 nan 4.420 nan 0.000 0.281 404 P C -0.922 176.605 177.300 0.379 0.000 1.252 404 P CA -0.230 63.001 63.100 0.219 0.000 0.778 404 P CB 1.626 33.420 31.700 0.158 0.000 0.895 405 V N 4.729 124.810 119.914 0.279 0.000 2.482 405 V HA 0.348 4.488 4.120 0.033 0.000 0.295 405 V C 0.789 176.982 176.094 0.164 0.000 1.026 405 V CA -0.781 61.700 62.300 0.302 0.000 0.856 405 V CB 1.477 33.502 31.823 0.337 0.000 1.001 405 V HN 0.592 nan 8.190 nan 0.000 0.424 406 R N 3.842 124.389 120.500 0.077 0.000 2.546 406 R HA 0.533 4.893 4.340 0.033 0.000 0.266 406 R C 0.810 177.092 176.300 -0.030 0.000 1.086 406 R CA -0.671 55.414 56.100 -0.026 0.000 1.160 406 R CB 1.135 31.343 30.300 -0.152 0.000 1.138 406 R HN 0.490 nan 8.270 nan 0.000 0.567 407 R N 0.329 120.823 120.500 -0.011 0.000 2.170 407 R HA -0.146 4.214 4.340 0.033 0.000 0.242 407 R C 1.646 177.917 176.300 -0.049 0.000 1.145 407 R CA 1.380 57.533 56.100 0.089 0.000 0.984 407 R CB -0.145 30.261 30.300 0.175 0.000 0.869 407 R HN 0.679 nan 8.270 nan 0.000 0.455 408 E N -0.268 119.759 120.200 -0.289 0.000 2.204 408 E HA -0.174 4.195 4.350 0.033 0.000 0.195 408 E C 1.101 177.444 176.600 -0.429 0.000 0.990 408 E CA 1.339 57.458 56.400 -0.468 0.000 0.821 408 E CB 0.121 29.357 29.700 -0.773 0.000 0.750 408 E HN 0.466 nan 8.360 nan 0.000 0.477 409 Y N -1.175 119.126 120.300 0.002 0.000 2.539 409 Y HA 0.349 4.919 4.550 0.034 0.000 0.284 409 Y C 1.332 177.297 175.900 0.109 0.000 1.134 409 Y CA 0.359 58.492 58.100 0.055 0.000 1.251 409 Y CB 0.477 38.980 38.460 0.072 0.000 1.260 409 Y HN -0.124 nan 8.280 nan 0.000 0.528 410 G N -0.378 108.579 108.800 0.261 0.000 2.741 410 G HA2 0.456 4.436 3.960 0.033 0.000 0.293 410 G HA3 0.456 4.436 3.960 0.033 0.000 0.293 410 G C -2.149 172.869 174.900 0.197 0.000 1.457 410 G CA -0.395 44.833 45.100 0.213 0.000 1.098 410 G HN -0.049 nan 8.290 nan 0.000 0.536 411 F N 2.800 122.754 119.950 0.006 0.000 2.520 411 F HA 0.587 5.134 4.527 0.033 0.000 0.322 411 F C -0.574 175.223 175.800 -0.005 0.000 1.103 411 F CA -0.960 57.044 58.000 0.006 0.000 0.926 411 F CB 2.121 41.114 39.000 -0.011 0.000 1.154 411 F HN 0.451 nan 8.300 nan 0.000 0.453 412 H N 4.610 123.292 119.070 -0.646 0.000 2.581 412 H HA 0.279 4.854 4.556 0.032 0.000 0.308 412 H C -0.142 174.883 175.328 -0.505 0.000 1.040 412 H CA -0.050 55.746 56.048 -0.420 0.000 1.231 412 H CB 1.132 30.699 29.762 -0.326 0.000 1.396 412 H HN 0.829 nan 8.280 nan 0.000 0.467 413 T N 0.000 114.596 114.554 0.069 0.000 3.816 413 T HA 0.000 4.370 4.350 0.033 0.000 0.228 413 T CA 0.000 62.233 62.100 0.222 0.000 1.349 413 T CB 0.000 69.007 68.868 0.233 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658