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 2ih4_1_D 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 0.000 176.058 176.094 -0.061 0.000 1.182 21 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 21 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 22 E N 3.529 123.726 120.200 -0.004 0.000 2.293 22 E HA 0.618 4.969 4.350 0.002 0.000 0.270 22 E C -1.083 175.598 176.600 0.136 0.000 0.879 22 E CA -0.534 55.902 56.400 0.059 0.000 0.756 22 E CB 2.462 32.197 29.700 0.057 0.000 1.208 22 E HN 0.738 nan 8.360 nan 0.000 0.428 23 T N 4.729 119.372 114.554 0.149 0.000 2.780 23 T HA 0.309 4.660 4.350 0.002 0.000 0.294 23 T C -2.424 172.324 174.700 0.081 0.000 0.949 23 T CA -1.188 61.052 62.100 0.233 0.000 1.074 23 T CB 1.039 70.052 68.868 0.242 0.000 0.910 23 T HN 0.323 nan 8.240 nan 0.000 0.501 24 P HA 0.068 nan 4.420 nan 0.000 0.265 24 P C -1.837 175.457 177.300 -0.010 0.000 1.187 24 P CA -1.112 61.990 63.100 0.003 0.000 0.766 24 P CB 0.091 31.770 31.700 -0.036 0.000 0.820 25 P HA -0.224 nan 4.420 nan 0.000 0.216 25 P C 1.379 178.680 177.300 0.001 0.000 1.153 25 P CA 1.559 64.640 63.100 -0.032 0.000 0.858 25 P CB -0.137 31.543 31.700 -0.032 0.000 0.789 26 E N -0.288 119.921 120.200 0.016 0.000 2.051 26 E HA -0.105 4.246 4.350 0.002 0.000 0.192 26 E C 2.056 178.813 176.600 0.262 0.000 0.991 26 E CA 1.234 57.665 56.400 0.050 0.000 0.799 26 E CB -1.614 28.024 29.700 -0.103 0.000 0.748 26 E HN 0.101 nan 8.360 nan 0.000 0.449 27 V N 1.964 122.048 119.914 0.282 0.000 2.295 27 V HA -0.223 3.898 4.120 0.002 0.000 0.246 27 V C 2.754 178.998 176.094 0.250 0.000 1.049 27 V CA 1.569 64.040 62.300 0.285 0.000 1.024 27 V CB -0.542 31.308 31.823 0.045 0.000 0.648 27 V HN 0.073 nan 8.190 nan 0.000 0.447 28 V N 0.360 120.339 119.914 0.108 0.000 2.255 28 V HA -0.279 3.842 4.120 0.002 0.000 0.247 28 V C 2.297 178.447 176.094 0.093 0.000 1.051 28 V CA 2.365 64.660 62.300 -0.008 0.000 1.018 28 V CB -0.722 30.914 31.823 -0.312 0.000 0.641 28 V HN 0.560 nan 8.190 nan 0.000 0.445 29 D N -0.695 119.763 120.400 0.096 0.000 2.178 29 D HA -0.154 4.487 4.640 0.002 0.000 0.201 29 D C 1.846 178.258 176.300 0.188 0.000 0.980 29 D CA 1.030 55.094 54.000 0.106 0.000 0.842 29 D CB -0.317 40.521 40.800 0.063 0.000 0.948 29 D HN 0.442 nan 8.370 nan 0.000 0.472 30 F N 1.212 121.220 119.950 0.097 0.000 2.102 30 F HA -0.129 4.400 4.527 0.002 0.000 0.298 30 F C 2.232 178.044 175.800 0.021 0.000 1.105 30 F CA 1.283 59.333 58.000 0.084 0.000 1.239 30 F CB -0.427 38.686 39.000 0.189 0.000 0.991 30 F HN -0.149 nan 8.300 nan 0.000 0.474 31 M N -0.780 118.760 119.600 -0.100 0.000 2.132 31 M HA -0.168 4.313 4.480 0.002 0.000 0.263 31 M C 2.062 178.343 176.300 -0.032 0.000 1.065 31 M CA 1.353 56.543 55.300 -0.184 0.000 1.122 31 M CB -0.555 32.116 32.600 0.118 0.000 1.365 31 M HN -0.003 nan 8.290 nan 0.000 0.411 32 V N 0.382 120.377 119.914 0.134 0.000 2.392 32 V HA -0.266 3.855 4.120 0.002 0.000 0.249 32 V C 2.556 178.755 176.094 0.176 0.000 1.059 32 V CA 2.183 64.625 62.300 0.237 0.000 1.051 32 V CB -1.025 30.946 31.823 0.246 0.000 0.658 32 V HN 0.644 nan 8.190 nan 0.000 0.455 33 S N -0.053 115.679 115.700 0.054 0.000 2.423 33 S HA -0.091 4.380 4.470 0.002 0.000 0.231 33 S C 1.840 176.412 174.600 -0.048 0.000 1.014 33 S CA 1.364 59.579 58.200 0.025 0.000 0.965 33 S CB -0.515 62.705 63.200 0.033 0.000 0.785 33 S HN 0.559 nan 8.310 nan 0.000 0.495 34 L N 1.088 122.191 121.223 -0.200 0.000 2.341 34 L HA 0.313 4.655 4.340 0.002 0.000 0.214 34 L C 1.523 178.329 176.870 -0.107 0.000 1.115 34 L CA 0.208 54.893 54.840 -0.258 0.000 0.820 34 L CB -0.639 41.091 42.059 -0.548 0.000 0.944 34 L HN 0.359 nan 8.230 nan 0.000 0.452 35 A N 1.461 124.273 122.820 -0.013 0.000 2.388 35 A HA 0.394 4.716 4.320 0.002 0.000 0.257 35 A C -0.031 177.593 177.584 0.066 0.000 1.095 35 A CA -0.103 51.957 52.037 0.039 0.000 0.791 35 A CB 0.115 19.205 19.000 0.151 0.000 1.029 35 A HN 0.408 nan 8.150 nan 0.000 0.489 36 E N 0.327 120.533 120.200 0.011 0.000 2.321 36 E HA 0.712 5.063 4.350 0.002 0.000 0.278 36 E C -0.939 175.655 176.600 -0.010 0.000 0.902 36 E CA -0.849 55.565 56.400 0.024 0.000 0.758 36 E CB 1.930 31.651 29.700 0.033 0.000 1.213 36 E HN 0.995 nan 8.360 nan 0.000 0.426 37 A N 2.718 125.571 122.820 0.056 0.000 2.572 37 A HA 0.735 5.056 4.320 0.002 0.000 0.295 37 A C -2.807 174.909 177.584 0.220 0.000 1.072 37 A CA -1.551 50.526 52.037 0.066 0.000 0.691 37 A CB 1.073 20.030 19.000 -0.071 0.000 1.291 37 A HN 0.528 nan 8.150 nan 0.000 0.404 38 P HA 0.320 nan 4.420 nan 0.000 0.271 38 P C -0.481 176.952 177.300 0.221 0.000 1.218 38 P CA -0.212 62.986 63.100 0.163 0.000 0.780 38 P CB 0.412 32.162 31.700 0.083 0.000 0.901 39 R N 1.327 121.884 120.500 0.095 0.000 2.590 39 R HA 0.320 4.661 4.340 0.002 0.000 0.274 39 R C 1.292 177.516 176.300 -0.126 0.000 1.061 39 R CA 0.831 56.828 56.100 -0.172 0.000 1.081 39 R CB -0.315 29.859 30.300 -0.209 0.000 0.984 39 R HN 0.886 nan 8.270 nan 0.000 0.448 40 G N 1.455 110.129 108.800 -0.210 0.000 2.162 40 G HA2 -0.256 3.706 3.960 0.002 0.000 0.260 40 G HA3 -0.256 3.706 3.960 0.002 0.000 0.260 40 G C 0.469 175.363 174.900 -0.009 0.000 0.976 40 G CA 0.050 45.097 45.100 -0.089 0.000 0.655 40 G HN 0.885 nan 8.290 nan 0.000 0.533 41 G N -0.795 108.049 108.800 0.074 0.000 2.528 41 G HA2 0.583 4.544 3.960 0.002 0.000 0.289 41 G HA3 0.583 4.544 3.960 0.002 0.000 0.289 41 G C 0.007 174.951 174.900 0.074 0.000 1.192 41 G CA -0.804 44.352 45.100 0.093 0.000 0.921 41 G HN 0.448 nan 8.290 nan 0.000 0.512 42 R N -0.423 120.105 120.500 0.046 0.000 2.229 42 R HA 0.425 4.766 4.340 0.002 0.000 0.328 42 R C -0.901 175.524 176.300 0.208 0.000 1.009 42 R CA -0.373 55.785 56.100 0.098 0.000 0.864 42 R CB 1.634 31.911 30.300 -0.039 0.000 1.085 42 R HN 0.220 nan 8.270 nan 0.000 0.453 43 V N 5.474 125.454 119.914 0.110 0.000 2.409 43 V HA 0.343 4.464 4.120 0.002 0.000 0.291 43 V C -0.764 175.355 176.094 0.042 0.000 1.020 43 V CA -0.858 61.406 62.300 -0.061 0.000 0.848 43 V CB 1.545 33.137 31.823 -0.386 0.000 0.990 43 V HN 0.497 nan 8.190 nan 0.000 0.430 44 L N 4.091 125.230 121.223 -0.140 0.000 2.341 44 L HA 0.636 4.977 4.340 0.002 0.000 0.278 44 L C -0.256 176.484 176.870 -0.216 0.000 1.005 44 L CA -0.007 54.644 54.840 -0.315 0.000 0.818 44 L CB 1.808 43.288 42.059 -0.965 0.000 1.259 44 L HN 0.778 nan 8.230 nan 0.000 0.418 45 E N 6.438 126.547 120.200 -0.152 0.000 2.102 45 E HA 0.451 4.802 4.350 0.002 0.000 0.263 45 E C -2.505 173.947 176.600 -0.246 0.000 0.894 45 E CA -2.213 54.096 56.400 -0.151 0.000 0.746 45 E CB 1.228 30.906 29.700 -0.036 0.000 1.129 45 E HN 0.432 nan 8.360 nan 0.000 0.416 46 P HA 0.076 nan 4.420 nan 0.000 0.272 46 P C -0.772 176.373 177.300 -0.258 0.000 1.223 46 P CA 0.180 62.962 63.100 -0.532 0.000 0.784 46 P CB 0.993 32.102 31.700 -0.985 0.000 0.923 47 A N 1.553 124.306 122.820 -0.112 0.000 2.560 47 A HA -0.246 4.076 4.320 0.002 0.000 0.299 47 A C 1.407 178.913 177.584 -0.130 0.000 1.484 47 A CA 1.032 53.020 52.037 -0.081 0.000 0.749 47 A CB -2.351 16.537 19.000 -0.187 0.000 1.072 47 A HN 0.804 nan 8.150 nan 0.000 0.426 48 C N -2.642 116.588 119.300 -0.117 0.000 2.495 48 C HA 0.481 4.942 4.460 0.002 0.000 0.275 48 C C 2.336 177.259 174.990 -0.111 0.000 1.392 48 C CA 0.620 59.571 59.018 -0.112 0.000 1.766 48 C CB -1.319 26.356 27.740 -0.109 0.000 1.933 48 C HN 2.615 nan 8.230 nan 0.000 0.519 49 A N 2.534 125.313 122.820 -0.068 0.000 5.213 49 A HA -0.419 3.902 4.320 0.002 0.000 0.347 49 A C 1.426 179.008 177.584 -0.003 0.000 1.682 49 A CA 2.772 54.803 52.037 -0.009 0.000 0.701 49 A CB -2.447 16.593 19.000 0.068 0.000 1.474 49 A HN 1.322 nan 8.150 nan 0.000 0.405 50 H N -0.112 118.933 119.070 -0.043 0.000 2.547 50 H HA 0.453 5.010 4.556 0.002 0.000 0.266 50 H C 1.282 176.579 175.328 -0.051 0.000 0.988 50 H CA 0.993 57.010 56.048 -0.053 0.000 1.147 50 H CB -0.438 29.297 29.762 -0.045 0.000 1.365 50 H HN 2.342 nan 8.280 nan 0.000 0.589 51 G N 1.471 110.057 108.800 -0.356 0.000 2.291 51 G HA2 -0.222 3.739 3.960 0.002 0.000 0.271 51 G HA3 -0.222 3.739 3.960 0.002 0.000 0.271 51 G C -1.200 173.579 174.900 -0.201 0.000 1.099 51 G CA 0.058 45.030 45.100 -0.214 0.000 0.919 51 G HN 0.475 nan 8.290 nan 0.000 0.496 52 P HA -0.123 nan 4.420 nan 0.000 0.216 52 P C 1.547 178.757 177.300 -0.150 0.000 1.150 52 P CA 1.019 63.960 63.100 -0.266 0.000 0.837 52 P CB -0.057 31.430 31.700 -0.354 0.000 0.786 53 F N -0.489 119.442 119.950 -0.031 0.000 2.293 53 F HA -0.006 4.522 4.527 0.002 0.000 0.297 53 F C 2.615 178.490 175.800 0.126 0.000 1.089 53 F CA 0.834 58.864 58.000 0.050 0.000 1.377 53 F CB -1.057 37.958 39.000 0.025 0.000 1.051 53 F HN -0.263 nan 8.300 nan 0.000 0.511 54 L N -0.406 120.990 121.223 0.287 0.000 2.046 54 L HA -0.196 4.145 4.340 0.002 0.000 0.208 54 L C 2.490 179.506 176.870 0.243 0.000 1.077 54 L CA 1.384 56.411 54.840 0.311 0.000 0.747 54 L CB -0.635 41.598 42.059 0.290 0.000 0.896 54 L HN 0.044 nan 8.230 nan 0.000 0.432 55 R N 0.171 120.818 120.500 0.245 0.000 2.073 55 R HA -0.125 4.216 4.340 0.002 0.000 0.234 55 R C 2.468 178.813 176.300 0.075 0.000 1.134 55 R CA 1.411 57.631 56.100 0.201 0.000 0.952 55 R CB -0.606 29.804 30.300 0.183 0.000 0.850 55 R HN 0.336 nan 8.270 nan 0.000 0.433 56 A N 0.504 123.373 122.820 0.082 0.000 1.933 56 A HA -0.177 4.144 4.320 0.002 0.000 0.218 56 A C 1.974 179.644 177.584 0.143 0.000 1.175 56 A CA 1.086 53.161 52.037 0.064 0.000 0.628 56 A CB -0.551 18.452 19.000 0.004 0.000 0.814 56 A HN 0.354 nan 8.150 nan 0.000 0.444 57 F N -0.012 120.005 119.950 0.113 0.000 2.163 57 F HA -0.028 4.500 4.527 0.002 0.000 0.297 57 F C 2.387 178.306 175.800 0.198 0.000 1.094 57 F CA 1.700 59.826 58.000 0.209 0.000 1.290 57 F CB -0.149 38.978 39.000 0.212 0.000 1.017 57 F HN 0.146 nan 8.300 nan 0.000 0.483 58 R N 0.314 120.901 120.500 0.145 0.000 2.081 58 R HA -0.157 4.184 4.340 0.002 0.000 0.235 58 R C 2.217 178.444 176.300 -0.122 0.000 1.131 58 R CA 1.527 57.576 56.100 -0.084 0.000 0.960 58 R CB -0.357 29.461 30.300 -0.804 0.000 0.856 58 R HN 0.195 nan 8.270 nan 0.000 0.436 59 E N -0.172 119.952 120.200 -0.128 0.000 2.171 59 E HA -0.194 4.157 4.350 0.002 0.000 0.197 59 E C 1.536 178.057 176.600 -0.132 0.000 0.997 59 E CA 1.462 57.795 56.400 -0.112 0.000 0.810 59 E CB 0.064 29.720 29.700 -0.073 0.000 0.738 59 E HN 0.464 nan 8.360 nan 0.000 0.467 60 A N -0.533 122.179 122.820 -0.180 0.000 1.942 60 A HA -0.014 4.307 4.320 0.002 0.000 0.209 60 A C 1.378 178.662 177.584 -0.501 0.000 1.214 60 A CA 0.657 52.481 52.037 -0.355 0.000 0.686 60 A CB -0.223 18.509 19.000 -0.447 0.000 0.871 60 A HN 0.185 nan 8.150 nan 0.000 0.460 61 H N -1.237 117.645 119.070 -0.314 0.000 2.705 61 H HA 0.452 5.009 4.556 0.002 0.000 0.269 61 H C 1.062 176.475 175.328 0.141 0.000 0.998 61 H CA 0.374 56.298 56.048 -0.207 0.000 1.193 61 H CB 0.594 29.958 29.762 -0.663 0.000 1.485 61 H HN 0.779 nan 8.280 nan 0.000 0.521 62 G N 0.064 108.980 108.800 0.193 0.000 2.631 62 G HA2 -0.284 3.677 3.960 0.002 0.000 0.504 62 G HA3 -0.284 3.677 3.960 0.002 0.000 0.504 62 G C 1.031 176.126 174.900 0.324 0.000 1.306 62 G CA -0.048 45.157 45.100 0.175 0.000 0.897 62 G HN 0.357 nan 8.290 nan 0.000 0.520 63 T N -2.279 112.367 114.554 0.153 0.000 3.081 63 T HA 0.495 4.846 4.350 0.002 0.000 0.255 63 T C 1.795 176.610 174.700 0.193 0.000 1.113 63 T CA 1.538 63.749 62.100 0.185 0.000 1.082 63 T CB 0.240 69.124 68.868 0.025 0.000 0.939 63 T HN 2.133 nan 8.240 nan 0.000 0.506 64 A N 1.083 123.847 122.820 -0.093 0.000 2.958 64 A HA 0.529 4.850 4.320 0.002 0.000 0.247 64 A C -0.829 176.360 177.584 -0.658 0.000 1.679 64 A CA -0.540 51.305 52.037 -0.320 0.000 1.345 64 A CB -1.240 17.555 19.000 -0.342 0.000 1.013 64 A HN 0.641 nan 8.150 nan 0.000 0.641 65 Y N -1.780 118.490 120.300 -0.049 0.000 2.534 65 Y HA 0.558 5.110 4.550 0.002 0.000 0.345 65 Y C 0.120 175.774 175.900 -0.410 0.000 1.031 65 Y CA -1.435 56.465 58.100 -0.333 0.000 1.022 65 Y CB 1.240 39.293 38.460 -0.678 0.000 1.292 65 Y HN 0.269 nan 8.280 nan 0.000 0.459 66 R N 1.991 122.428 120.500 -0.105 0.000 2.291 66 R HA 0.339 4.680 4.340 0.002 0.000 0.333 66 R C -1.990 174.276 176.300 -0.057 0.000 1.082 66 R CA -0.409 55.694 56.100 0.005 0.000 0.948 66 R CB -0.810 29.529 30.300 0.064 0.000 1.009 66 R HN 0.452 nan 8.270 nan 0.000 0.460 67 F N 4.520 124.669 119.950 0.331 0.000 2.391 67 F HA 0.369 4.897 4.527 0.002 0.000 0.359 67 F C 0.002 175.949 175.800 0.246 0.000 1.122 67 F CA -0.592 57.603 58.000 0.325 0.000 1.120 67 F CB 1.330 40.642 39.000 0.520 0.000 1.142 67 F HN 0.097 nan 8.300 nan 0.000 0.483 68 V N 2.296 122.418 119.914 0.346 0.000 2.604 68 V HA 0.857 4.978 4.120 0.002 0.000 0.305 68 V C 0.083 176.222 176.094 0.076 0.000 1.043 68 V CA -0.886 61.553 62.300 0.232 0.000 0.888 68 V CB 1.872 33.916 31.823 0.368 0.000 0.995 68 V HN 0.862 nan 8.190 nan 0.000 0.429 69 G N 2.388 111.184 108.800 -0.006 0.000 2.666 69 G HA2 0.631 4.593 3.960 0.002 0.000 0.303 69 G HA3 0.631 4.593 3.960 0.002 0.000 0.303 69 G C -1.400 173.384 174.900 -0.193 0.000 1.412 69 G CA -0.479 44.562 45.100 -0.099 0.000 0.979 69 G HN 0.543 nan 8.290 nan 0.000 0.507 70 V N 1.685 121.437 119.914 -0.269 0.000 2.417 70 V HA 0.664 4.785 4.120 0.002 0.000 0.291 70 V C -0.397 175.594 176.094 -0.172 0.000 1.024 70 V CA -0.659 61.446 62.300 -0.326 0.000 0.861 70 V CB 1.405 32.937 31.823 -0.485 0.000 0.985 70 V HN 0.852 nan 8.190 nan 0.000 0.436 71 E N 3.278 123.404 120.200 -0.123 0.000 2.290 71 E HA 0.420 4.772 4.350 0.002 0.000 0.274 71 E C -0.116 176.474 176.600 -0.017 0.000 0.889 71 E CA -0.540 55.829 56.400 -0.051 0.000 0.760 71 E CB 1.978 31.647 29.700 -0.052 0.000 1.206 71 E HN 0.504 nan 8.360 nan 0.000 0.419 72 I N 1.945 122.534 120.570 0.031 0.000 2.716 72 I HA 0.083 4.254 4.170 0.002 0.000 0.259 72 I C -0.069 176.071 176.117 0.038 0.000 1.172 72 I CA 0.594 61.927 61.300 0.054 0.000 1.478 72 I CB 0.476 38.540 38.000 0.107 0.000 1.104 72 I HN 0.489 nan 8.210 nan 0.000 0.439 73 D N 0.992 121.407 120.400 0.025 0.000 2.392 73 D HA 0.181 4.822 4.640 0.002 0.000 0.228 73 D C -1.632 174.673 176.300 0.008 0.000 1.074 73 D CA -2.689 51.323 54.000 0.020 0.000 0.838 73 D CB 1.353 42.165 40.800 0.019 0.000 1.067 73 D HN 0.005 nan 8.370 nan 0.000 0.511 74 P HA -0.165 nan 4.420 nan 0.000 0.219 74 P C 0.755 178.055 177.300 -0.001 0.000 1.146 74 P CA 0.947 64.047 63.100 0.001 0.000 0.808 74 P CB 0.335 32.038 31.700 0.004 0.000 0.779 75 K N -0.353 120.048 120.400 0.002 0.000 2.217 75 K HA 0.044 4.365 4.320 0.002 0.000 0.202 75 K C 2.074 178.673 176.600 -0.001 0.000 1.051 75 K CA 1.262 57.549 56.287 -0.001 0.000 0.952 75 K CB -0.238 32.263 32.500 0.001 0.000 0.736 75 K HN 0.102 nan 8.250 nan 0.000 0.453 76 A N 1.120 123.941 122.820 0.001 0.000 1.997 76 A HA 0.041 4.363 4.320 0.002 0.000 0.212 76 A C 0.904 178.492 177.584 0.008 0.000 1.178 76 A CA -0.145 51.896 52.037 0.007 0.000 0.698 76 A CB 0.028 19.031 19.000 0.005 0.000 0.842 76 A HN 0.184 nan 8.150 nan 0.000 0.458 77 L N 1.431 122.650 121.223 -0.008 0.000 2.456 77 L HA 0.364 4.705 4.340 0.002 0.000 0.277 77 L C -1.049 175.807 176.870 -0.022 0.000 1.124 77 L CA 0.343 55.169 54.840 -0.022 0.000 0.880 77 L CB 0.081 42.120 42.059 -0.033 0.000 1.192 77 L HN 0.155 nan 8.230 nan 0.000 0.463 78 D N 5.002 125.391 120.400 -0.020 0.000 2.714 78 D HA 0.253 4.894 4.640 0.002 0.000 0.264 78 D C -1.078 175.186 176.300 -0.061 0.000 1.231 78 D CA -0.197 53.786 54.000 -0.028 0.000 0.802 78 D CB 0.172 40.971 40.800 -0.001 0.000 1.319 78 D HN 0.427 nan 8.370 nan 0.000 0.528 79 L N 1.778 122.927 121.223 -0.124 0.000 2.343 79 L HA 0.596 4.937 4.340 0.002 0.000 0.275 79 L C -1.710 174.960 176.870 -0.334 0.000 1.056 79 L CA -1.753 52.942 54.840 -0.242 0.000 0.804 79 L CB 0.979 42.887 42.059 -0.252 0.000 1.203 79 L HN 0.104 nan 8.230 nan 0.000 0.440 80 P HA 0.161 nan 4.420 nan 0.000 0.272 80 P C -2.145 174.798 177.300 -0.594 0.000 1.230 80 P CA -1.170 61.565 63.100 -0.608 0.000 0.788 80 P CB -0.006 31.144 31.700 -0.916 0.000 0.949 81 P HA -0.156 nan 4.420 nan 0.000 0.218 81 P C 1.081 178.371 177.300 -0.016 0.000 1.146 81 P CA 1.323 64.359 63.100 -0.107 0.000 0.813 81 P CB -0.412 31.291 31.700 0.005 0.000 0.778 82 W N -1.062 120.279 121.300 0.070 0.000 2.699 82 W HA 0.382 5.043 4.660 0.002 0.000 0.249 82 W C 0.187 176.808 176.519 0.172 0.000 1.280 82 W CA -0.044 57.368 57.345 0.112 0.000 1.345 82 W CB -0.879 28.639 29.460 0.097 0.000 1.128 82 W HN -0.121 nan 8.180 nan 0.000 0.642 83 A N 1.609 124.393 122.820 -0.062 0.000 2.306 83 A HA 0.372 4.694 4.320 0.002 0.000 0.330 83 A C -0.521 177.100 177.584 0.061 0.000 1.146 83 A CA -0.628 51.443 52.037 0.056 0.000 0.827 83 A CB 1.094 19.915 19.000 -0.299 0.000 1.178 83 A HN 0.232 nan 8.150 nan 0.000 0.490 84 E N 1.370 121.656 120.200 0.143 0.000 2.115 84 E HA 0.463 4.814 4.350 0.002 0.000 0.282 84 E C 0.061 176.693 176.600 0.053 0.000 0.987 84 E CA -0.405 56.059 56.400 0.106 0.000 0.797 84 E CB 0.892 30.690 29.700 0.163 0.000 1.086 84 E HN 0.746 nan 8.360 nan 0.000 0.397 85 G N 4.635 113.438 108.800 0.006 0.000 2.348 85 G HA2 0.542 4.503 3.960 0.002 0.000 0.312 85 G HA3 0.542 4.503 3.960 0.002 0.000 0.312 85 G C -0.604 174.276 174.900 -0.033 0.000 1.126 85 G CA -0.528 44.551 45.100 -0.035 0.000 0.865 85 G HN 0.561 nan 8.290 nan 0.000 0.474 86 I N 1.762 122.276 120.570 -0.094 0.000 2.466 86 I HA 0.247 4.419 4.170 0.002 0.000 0.289 86 I C -0.354 175.678 176.117 -0.142 0.000 1.026 86 I CA -0.560 60.667 61.300 -0.122 0.000 1.078 86 I CB 2.361 40.215 38.000 -0.244 0.000 1.249 86 I HN 0.149 nan 8.210 nan 0.000 0.429 87 L N 6.676 127.859 121.223 -0.066 0.000 2.268 87 L HA 0.757 5.098 4.340 0.002 0.000 0.289 87 L C 0.080 176.934 176.870 -0.027 0.000 1.064 87 L CA -0.009 54.807 54.840 -0.040 0.000 0.824 87 L CB 0.675 42.732 42.059 -0.004 0.000 1.202 87 L HN 0.789 nan 8.230 nan 0.000 0.433 88 A N 2.684 125.480 122.820 -0.040 0.000 2.586 88 A HA 0.319 4.640 4.320 0.002 0.000 0.291 88 A C -1.583 176.043 177.584 0.070 0.000 1.062 88 A CA -0.738 51.312 52.037 0.022 0.000 0.666 88 A CB 1.321 20.322 19.000 0.001 0.000 1.281 88 A HN 0.493 nan 8.150 nan 0.000 0.421 89 D N 0.788 121.274 120.400 0.143 0.000 2.339 89 D HA 0.203 4.844 4.640 0.002 0.000 0.256 89 D C 0.843 177.266 176.300 0.205 0.000 1.214 89 D CA -0.146 53.975 54.000 0.202 0.000 0.877 89 D CB 0.302 41.251 40.800 0.249 0.000 1.111 89 D HN 0.437 nan 8.370 nan 0.000 0.478 90 F N 4.528 124.484 119.950 0.011 0.000 2.202 90 F HA -0.162 4.366 4.527 0.002 0.000 0.301 90 F C 1.620 177.406 175.800 -0.023 0.000 1.082 90 F CA 1.251 59.219 58.000 -0.053 0.000 1.313 90 F CB -0.018 38.826 39.000 -0.259 0.000 1.024 90 F HN 0.453 nan 8.300 nan 0.000 0.495 91 L N -0.275 120.831 121.223 -0.195 0.000 2.275 91 L HA -0.138 4.203 4.340 0.002 0.000 0.215 91 L C 1.684 178.576 176.870 0.036 0.000 1.119 91 L CA 0.775 55.538 54.840 -0.129 0.000 0.790 91 L CB -0.458 41.480 42.059 -0.202 0.000 0.919 91 L HN 0.232 nan 8.230 nan 0.000 0.443 92 L N -2.682 118.596 121.223 0.092 0.000 2.766 92 L HA 0.123 4.464 4.340 0.002 0.000 0.242 92 L C 0.287 177.217 176.870 0.100 0.000 1.136 92 L CA -0.540 54.351 54.840 0.085 0.000 0.933 92 L CB 0.035 42.182 42.059 0.147 0.000 1.241 92 L HN 0.206 nan 8.230 nan 0.000 0.522 93 W N 3.003 124.242 121.300 -0.103 0.000 2.266 93 W HA 0.189 4.850 4.660 0.002 0.000 0.317 93 W C 0.108 176.584 176.519 -0.072 0.000 1.310 93 W CA -0.106 57.205 57.345 -0.057 0.000 1.207 93 W CB 0.672 30.125 29.460 -0.012 0.000 1.199 93 W HN -0.090 nan 8.180 nan 0.000 0.544 94 E N 7.981 127.892 120.200 -0.483 0.000 2.255 94 E HA 0.217 4.568 4.350 0.002 0.000 0.245 94 E C -2.132 173.977 176.600 -0.820 0.000 0.909 94 E CA -1.696 54.372 56.400 -0.554 0.000 0.747 94 E CB 0.837 30.372 29.700 -0.275 0.000 1.215 94 E HN 0.331 nan 8.360 nan 0.000 0.424 95 P HA 0.122 nan 4.420 nan 0.000 0.274 95 P C 0.894 177.965 177.300 -0.381 0.000 1.231 95 P CA -0.288 62.311 63.100 -0.835 0.000 0.790 95 P CB 1.073 32.276 31.700 -0.828 0.000 0.951 96 G N 0.644 109.307 108.800 -0.228 0.000 2.679 96 G HA2 -0.069 3.892 3.960 0.002 0.000 0.212 96 G HA3 -0.069 3.892 3.960 0.002 0.000 0.212 96 G C 0.401 175.206 174.900 -0.158 0.000 1.137 96 G CA 0.297 45.305 45.100 -0.153 0.000 0.787 96 G HN 0.659 nan 8.290 nan 0.000 0.534 97 E N -0.751 119.320 120.200 -0.215 0.000 2.321 97 E HA 0.573 4.924 4.350 0.002 0.000 0.278 97 E C -0.308 176.073 176.600 -0.364 0.000 0.902 97 E CA -0.866 55.385 56.400 -0.248 0.000 0.758 97 E CB 1.783 31.336 29.700 -0.245 0.000 1.213 97 E HN 0.096 nan 8.360 nan 0.000 0.426 98 A N 2.804 125.476 122.820 -0.247 0.000 2.310 98 A HA 0.583 4.904 4.320 0.002 0.000 0.260 98 A C -0.897 176.495 177.584 -0.321 0.000 1.112 98 A CA -0.000 51.947 52.037 -0.149 0.000 0.804 98 A CB 0.236 19.225 19.000 -0.018 0.000 1.081 98 A HN 0.483 nan 8.150 nan 0.000 0.499 99 F N -1.079 118.896 119.950 0.042 0.000 2.546 99 F HA 0.315 4.843 4.527 0.002 0.000 0.320 99 F C 1.019 176.826 175.800 0.012 0.000 1.076 99 F CA -0.502 57.523 58.000 0.041 0.000 0.928 99 F CB 2.038 41.083 39.000 0.076 0.000 1.189 99 F HN 0.685 nan 8.300 nan 0.000 0.465 100 D N 0.817 121.318 120.400 0.168 0.000 2.120 100 D HA -0.004 4.637 4.640 0.002 0.000 0.202 100 D C -0.059 176.261 176.300 0.034 0.000 0.972 100 D CA 1.392 55.436 54.000 0.073 0.000 0.837 100 D CB 0.456 41.280 40.800 0.040 0.000 0.989 100 D HN 0.147 nan 8.370 nan 0.000 0.469 101 L N 0.770 121.993 121.223 -0.000 0.000 2.410 101 L HA 0.435 4.776 4.340 0.002 0.000 0.270 101 L C -1.451 175.348 176.870 -0.119 0.000 0.983 101 L CA -0.474 54.294 54.840 -0.120 0.000 0.822 101 L CB 2.160 44.025 42.059 -0.324 0.000 1.285 101 L HN -0.189 nan 8.230 nan 0.000 0.409 102 I N 6.457 126.938 120.570 -0.148 0.000 2.418 102 I HA 0.467 4.638 4.170 0.002 0.000 0.287 102 I C -1.262 174.714 176.117 -0.235 0.000 1.008 102 I CA -0.836 60.343 61.300 -0.201 0.000 1.104 102 I CB 1.686 39.574 38.000 -0.187 0.000 1.264 102 I HN 0.450 nan 8.210 nan 0.000 0.438 103 L N 4.398 125.511 121.223 -0.184 0.000 2.393 103 L HA 1.130 5.471 4.340 0.002 0.000 0.260 103 L C -0.139 176.566 176.870 -0.276 0.000 1.002 103 L CA -0.865 53.865 54.840 -0.184 0.000 0.818 103 L CB 1.071 43.018 42.059 -0.186 0.000 1.369 103 L HN 0.735 nan 8.230 nan 0.000 0.412 104 G N 0.844 109.314 108.800 -0.549 0.000 2.345 104 G HA2 0.249 4.210 3.960 0.002 0.000 0.285 104 G HA3 0.249 4.210 3.960 0.002 0.000 0.285 104 G C -2.046 172.322 174.900 -0.888 0.000 1.297 104 G CA -0.587 43.815 45.100 -1.164 0.000 0.875 104 G HN 0.870 nan 8.290 nan 0.000 0.506 105 N N 1.646 119.956 118.700 -0.650 0.000 2.573 105 N HA 0.580 5.321 4.740 0.002 0.000 0.262 105 N C -2.456 172.682 175.510 -0.619 0.000 1.029 105 N CA -1.519 51.270 53.050 -0.434 0.000 0.882 105 N CB 2.205 40.664 38.487 -0.047 0.000 1.204 105 N HN 0.408 nan 8.380 nan 0.000 0.519 106 P HA 0.352 nan 4.420 nan 0.000 0.274 106 P C -2.797 174.025 177.300 -0.796 0.000 1.246 106 P CA -1.179 61.317 63.100 -1.007 0.000 0.795 106 P CB -0.094 30.954 31.700 -1.087 0.000 1.006 107 P HA 0.093 nan 4.420 nan 0.000 0.271 107 P C -0.939 176.214 177.300 -0.244 0.000 1.216 107 P CA 0.423 63.176 63.100 -0.579 0.000 0.776 107 P CB 0.127 31.563 31.700 -0.439 0.000 0.881 108 Y N 1.130 121.281 120.300 -0.249 0.000 2.341 108 Y HA 0.684 5.235 4.550 0.002 0.000 0.337 108 Y C 1.211 177.074 175.900 -0.062 0.000 1.014 108 Y CA -0.923 57.115 58.100 -0.103 0.000 1.111 108 Y CB 2.203 40.573 38.460 -0.149 0.000 1.194 108 Y HN 0.621 nan 8.280 nan 0.000 0.462 109 G N 2.411 111.301 108.800 0.150 0.000 2.386 109 G HA2 0.273 4.234 3.960 0.002 0.000 0.302 109 G HA3 0.273 4.234 3.960 0.002 0.000 0.302 109 G C -1.688 173.232 174.900 0.033 0.000 1.629 109 G CA -1.170 43.980 45.100 0.084 0.000 0.917 109 G HN 0.581 nan 8.290 nan 0.000 0.676 110 I N 0.806 121.393 120.570 0.028 0.000 2.529 110 I HA 0.272 4.443 4.170 0.002 0.000 0.284 110 I C 0.629 176.741 176.117 -0.008 0.000 1.082 110 I CA -0.682 60.575 61.300 -0.071 0.000 1.406 110 I CB 1.498 39.374 38.000 -0.206 0.000 1.405 110 I HN 0.200 nan 8.210 nan 0.000 0.548 111 V N 6.100 126.034 119.914 0.034 0.000 2.432 111 V HA 0.729 4.850 4.120 0.002 0.000 0.271 111 V C 0.653 176.792 176.094 0.075 0.000 1.046 111 V CA 0.070 62.453 62.300 0.139 0.000 0.945 111 V CB 0.257 32.263 31.823 0.304 0.000 0.992 111 V HN 1.044 nan 8.190 nan 0.000 0.471 112 G N 3.399 112.316 108.800 0.195 0.000 2.342 112 G HA2 0.324 4.285 3.960 0.002 0.000 0.297 112 G HA3 0.324 4.285 3.960 0.002 0.000 0.297 112 G C -1.019 174.130 174.900 0.416 0.000 1.313 112 G CA -0.785 44.489 45.100 0.289 0.000 0.830 112 G HN 0.549 nan 8.290 nan 0.000 0.506 113 E N -0.009 120.410 120.200 0.364 0.000 2.502 113 E HA 0.252 4.603 4.350 0.002 0.000 0.261 113 E C 1.650 178.363 176.600 0.188 0.000 0.974 113 E CA 0.485 57.010 56.400 0.208 0.000 0.936 113 E CB 0.988 30.768 29.700 0.135 0.000 0.926 113 E HN 0.679 nan 8.360 nan 0.000 0.459 114 A N 3.441 126.291 122.820 0.050 0.000 2.076 114 A HA -0.211 4.110 4.320 0.002 0.000 0.220 114 A C 2.134 179.730 177.584 0.020 0.000 1.160 114 A CA 1.838 53.860 52.037 -0.026 0.000 0.653 114 A CB -0.527 18.227 19.000 -0.410 0.000 0.801 114 A HN 0.717 nan 8.150 nan 0.000 0.455 115 S N -0.744 114.943 115.700 -0.023 0.000 2.382 115 S HA -0.136 4.336 4.470 0.002 0.000 0.228 115 S C 1.758 176.296 174.600 -0.104 0.000 1.027 115 S CA 1.719 59.890 58.200 -0.048 0.000 0.991 115 S CB -0.120 63.052 63.200 -0.046 0.000 0.823 115 S HN 0.451 nan 8.310 nan 0.000 0.469 116 K N -0.409 119.859 120.400 -0.221 0.000 2.387 116 K HA 0.393 4.714 4.320 0.002 0.000 0.197 116 K C -0.658 175.610 176.600 -0.554 0.000 1.127 116 K CA 0.066 56.040 56.287 -0.522 0.000 0.950 116 K CB 0.411 32.343 32.500 -0.946 0.000 1.017 116 K HN 0.547 nan 8.250 nan 0.000 0.519 117 Y N -0.094 120.281 120.300 0.125 0.000 2.446 117 Y HA 0.297 4.848 4.550 0.002 0.000 0.345 117 Y C -1.791 174.199 175.900 0.150 0.000 0.984 117 Y CA -2.507 55.667 58.100 0.125 0.000 1.058 117 Y CB 1.949 40.481 38.460 0.119 0.000 1.220 117 Y HN -0.096 nan 8.280 nan 0.000 0.455 118 P HA -0.013 nan 4.420 nan 0.000 0.227 118 P C 0.001 177.074 177.300 -0.378 0.000 1.161 118 P CA 1.176 64.270 63.100 -0.009 0.000 0.788 118 P CB 0.915 32.625 31.700 0.017 0.000 0.822 119 I N 1.498 121.952 120.570 -0.193 0.000 2.312 119 I HA 0.203 4.374 4.170 0.002 0.000 0.290 119 I C 0.059 176.114 176.117 -0.104 0.000 1.008 119 I CA -1.012 60.164 61.300 -0.205 0.000 1.226 119 I CB -0.167 37.843 38.000 0.017 0.000 1.371 119 I HN 0.016 nan 8.210 nan 0.000 0.468 120 H N 5.248 124.398 119.070 0.133 0.000 2.551 120 H HA 0.644 5.201 4.556 0.002 0.000 0.321 120 H C -0.082 175.321 175.328 0.125 0.000 1.028 120 H CA -0.875 55.246 56.048 0.121 0.000 1.215 120 H CB 1.919 31.741 29.762 0.101 0.000 1.414 120 H HN 0.466 nan 8.280 nan 0.000 0.480 121 V N 0.388 120.432 119.914 0.217 0.000 3.078 121 V HA 0.467 4.588 4.120 0.002 0.000 0.311 121 V C -0.431 175.751 176.094 0.146 0.000 1.138 121 V CA -1.320 61.082 62.300 0.170 0.000 1.007 121 V CB 1.814 33.706 31.823 0.115 0.000 1.045 121 V HN 0.576 nan 8.190 nan 0.000 0.432 122 F N 2.356 122.314 119.950 0.012 0.000 2.563 122 F HA 0.299 4.827 4.527 0.002 0.000 0.363 122 F C 1.739 177.508 175.800 -0.052 0.000 1.123 122 F CA 0.607 58.600 58.000 -0.012 0.000 1.307 122 F CB 1.118 40.106 39.000 -0.020 0.000 1.115 122 F HN 0.934 nan 8.300 nan 0.000 0.592 123 K N 4.266 124.224 120.400 -0.736 0.000 2.074 123 K HA -0.224 4.097 4.320 0.002 0.000 0.209 123 K C 1.924 178.359 176.600 -0.275 0.000 1.048 123 K CA 1.579 57.587 56.287 -0.465 0.000 0.926 123 K CB -0.344 31.845 32.500 -0.518 0.000 0.713 123 K HN 0.813 nan 8.250 nan 0.000 0.444 124 A N 0.629 123.361 122.820 -0.148 0.000 1.978 124 A HA -0.125 4.196 4.320 0.002 0.000 0.220 124 A C 2.219 179.778 177.584 -0.042 0.000 1.170 124 A CA 1.718 53.782 52.037 0.046 0.000 0.636 124 A CB -0.548 18.631 19.000 0.297 0.000 0.810 124 A HN 0.205 nan 8.150 nan 0.000 0.448 125 V N -0.087 119.803 119.914 -0.040 0.000 2.307 125 V HA -0.239 3.882 4.120 0.002 0.000 0.245 125 V C 2.511 178.227 176.094 -0.630 0.000 1.045 125 V CA 2.307 64.447 62.300 -0.267 0.000 1.024 125 V CB -0.583 31.126 31.823 -0.191 0.000 0.651 125 V HN 0.677 nan 8.190 nan 0.000 0.449 126 K N -0.103 120.006 120.400 -0.486 0.000 2.063 126 K HA -0.235 4.086 4.320 0.002 0.000 0.208 126 K C 1.819 178.172 176.600 -0.412 0.000 1.048 126 K CA 1.888 57.898 56.287 -0.461 0.000 0.928 126 K CB -0.214 32.174 32.500 -0.186 0.000 0.713 126 K HN 0.455 nan 8.250 nan 0.000 0.442 127 D N 0.816 121.038 120.400 -0.298 0.000 2.178 127 D HA -0.158 4.483 4.640 0.002 0.000 0.201 127 D C 1.935 178.087 176.300 -0.247 0.000 0.980 127 D CA 0.903 54.754 54.000 -0.249 0.000 0.842 127 D CB -0.071 40.627 40.800 -0.169 0.000 0.948 127 D HN 0.256 nan 8.370 nan 0.000 0.472 128 L N 0.025 121.106 121.223 -0.237 0.000 2.056 128 L HA -0.202 4.139 4.340 0.002 0.000 0.207 128 L C 2.474 179.260 176.870 -0.141 0.000 1.078 128 L CA 0.856 55.589 54.840 -0.178 0.000 0.749 128 L CB -0.422 41.558 42.059 -0.132 0.000 0.901 128 L HN 0.045 nan 8.230 nan 0.000 0.433 129 Y N 0.710 120.847 120.300 -0.271 0.000 2.097 129 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 129 Y C 2.573 178.189 175.900 -0.473 0.000 1.152 129 Y CA 0.888 58.828 58.100 -0.267 0.000 1.136 129 Y CB -0.930 37.363 38.460 -0.278 0.000 0.975 129 Y HN 0.133 nan 8.280 nan 0.000 0.498 130 K N 0.168 120.208 120.400 -0.600 0.000 2.103 130 K HA -0.206 4.115 4.320 0.002 0.000 0.207 130 K C 2.197 178.617 176.600 -0.301 0.000 1.048 130 K CA 1.530 57.438 56.287 -0.632 0.000 0.930 130 K CB -0.148 31.986 32.500 -0.610 0.000 0.716 130 K HN 0.203 nan 8.250 nan 0.000 0.444 131 K N 0.597 120.838 120.400 -0.265 0.000 2.062 131 K HA -0.071 4.251 4.320 0.002 0.000 0.205 131 K C 2.031 178.487 176.600 -0.240 0.000 1.051 131 K CA 1.120 57.282 56.287 -0.208 0.000 0.941 131 K CB 0.006 32.397 32.500 -0.181 0.000 0.719 131 K HN 0.116 nan 8.250 nan 0.000 0.440 132 A N 0.319 122.914 122.820 -0.375 0.000 1.970 132 A HA 0.074 4.395 4.320 0.002 0.000 0.216 132 A C 0.191 177.413 177.584 -0.603 0.000 1.170 132 A CA 0.492 52.182 52.037 -0.577 0.000 0.645 132 A CB -0.042 18.427 19.000 -0.884 0.000 0.816 132 A HN 0.186 nan 8.150 nan 0.000 0.447 133 F N 0.497 120.407 119.950 -0.066 0.000 2.361 133 F HA 0.305 4.833 4.527 0.002 0.000 0.364 133 F C 1.570 177.323 175.800 -0.078 0.000 1.117 133 F CA -0.517 57.453 58.000 -0.051 0.000 1.071 133 F CB 1.326 40.379 39.000 0.088 0.000 1.188 133 F HN 0.135 nan 8.300 nan 0.000 0.464 134 S N -0.439 115.283 115.700 0.037 0.000 2.507 134 S HA -0.146 4.325 4.470 0.002 0.000 0.235 134 S C 1.659 176.217 174.600 -0.071 0.000 0.988 134 S CA 1.161 59.349 58.200 -0.021 0.000 0.944 134 S CB -0.751 62.446 63.200 -0.003 0.000 0.762 134 S HN 0.725 nan 8.310 nan 0.000 0.526 135 T N -3.654 110.814 114.554 -0.143 0.000 3.060 135 T HA 0.098 4.449 4.350 0.002 0.000 0.249 135 T C 0.408 174.769 174.700 -0.565 0.000 1.079 135 T CA -0.607 61.344 62.100 -0.248 0.000 1.013 135 T CB -0.481 68.239 68.868 -0.246 0.000 0.975 135 T HN 0.517 nan 8.240 nan 0.000 0.518 136 W N 3.282 124.147 121.300 -0.724 0.000 2.397 136 W HA 0.383 5.044 4.660 0.002 0.000 0.327 136 W C -0.188 175.861 176.519 -0.783 0.000 1.421 136 W CA 0.061 56.736 57.345 -1.117 0.000 1.288 136 W CB 0.102 29.314 29.460 -0.412 0.000 1.312 136 W HN 0.233 nan 8.180 nan 0.000 0.559 137 K N 4.965 124.792 120.400 -0.954 0.000 2.501 137 K HA 0.476 4.797 4.320 0.002 0.000 0.252 137 K C 0.524 176.963 176.600 -0.270 0.000 0.934 137 K CA 0.182 56.244 56.287 -0.374 0.000 0.797 137 K CB 1.127 33.443 32.500 -0.307 0.000 1.270 137 K HN 0.694 nan 8.250 nan 0.000 0.431 138 G N 3.253 111.991 108.800 -0.102 0.000 2.582 138 G HA2 -0.379 3.582 3.960 0.002 0.000 0.288 138 G HA3 -0.379 3.582 3.960 0.002 0.000 0.288 138 G C 0.469 175.345 174.900 -0.039 0.000 1.247 138 G CA 0.540 45.600 45.100 -0.067 0.000 0.972 138 G HN 0.729 nan 8.290 nan 0.000 0.557 139 K N -1.146 119.200 120.400 -0.089 0.000 2.148 139 K HA 0.120 4.441 4.320 0.002 0.000 0.204 139 K C 1.293 177.770 176.600 -0.205 0.000 1.050 139 K CA 1.099 57.320 56.287 -0.111 0.000 0.942 139 K CB -0.027 32.347 32.500 -0.209 0.000 0.724 139 K HN 0.641 nan 8.250 nan 0.000 0.446 140 Y N 0.150 120.101 120.300 -0.582 0.000 2.924 140 Y HA -0.381 4.170 4.550 0.002 0.000 0.464 140 Y C -0.301 175.181 175.900 -0.696 0.000 1.215 140 Y CA 0.571 58.109 58.100 -0.936 0.000 2.434 140 Y CB -0.573 36.892 38.460 -1.659 0.000 1.252 140 Y HN 0.312 nan 8.280 nan 0.000 0.636 141 N N -0.119 117.895 118.700 -1.145 0.000 2.555 141 N HA 0.207 4.948 4.740 0.002 0.000 0.265 141 N C -0.133 174.978 175.510 -0.665 0.000 1.135 141 N CA -0.125 52.510 53.050 -0.692 0.000 0.925 141 N CB 1.195 39.378 38.487 -0.507 0.000 1.662 141 N HN 0.520 nan 8.380 nan 0.000 0.489 142 L N 2.886 123.968 121.223 -0.236 0.000 2.127 142 L HA -0.133 4.208 4.340 0.002 0.000 0.211 142 L C 2.207 179.061 176.870 -0.027 0.000 1.089 142 L CA 1.872 56.688 54.840 -0.041 0.000 0.757 142 L CB -1.174 40.925 42.059 0.066 0.000 0.899 142 L HN 0.750 nan 8.230 nan 0.000 0.434 143 Y N -1.921 118.290 120.300 -0.149 0.000 2.293 143 Y HA 0.101 4.652 4.550 0.002 0.000 0.291 143 Y C 2.142 177.946 175.900 -0.160 0.000 1.137 143 Y CA 0.980 58.986 58.100 -0.156 0.000 1.202 143 Y CB -1.353 36.983 38.460 -0.208 0.000 0.990 143 Y HN -0.002 nan 8.280 nan 0.000 0.537 144 G N 0.633 108.967 108.800 -0.777 0.000 2.394 144 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 144 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 144 G C 1.828 176.556 174.900 -0.287 0.000 1.165 144 G CA 0.966 45.709 45.100 -0.595 0.000 0.784 144 G HN 0.649 nan 8.290 nan 0.000 0.535 145 A N 0.490 123.112 122.820 -0.329 0.000 1.877 145 A HA 0.091 4.412 4.320 0.002 0.000 0.216 145 A C 2.158 179.455 177.584 -0.478 0.000 1.186 145 A CA 1.334 53.050 52.037 -0.534 0.000 0.620 145 A CB -0.602 18.097 19.000 -0.502 0.000 0.822 145 A HN 0.266 nan 8.150 nan 0.000 0.443 146 F N -0.012 119.807 119.950 -0.218 0.000 2.126 146 F HA -0.157 4.372 4.527 0.002 0.000 0.299 146 F C 2.165 178.132 175.800 0.278 0.000 1.096 146 F CA 1.562 59.640 58.000 0.129 0.000 1.255 146 F CB -0.433 38.615 39.000 0.081 0.000 0.997 146 F HN 0.108 nan 8.300 nan 0.000 0.479 147 L N -0.364 121.043 121.223 0.307 0.000 1.989 147 L HA -0.258 4.083 4.340 0.002 0.000 0.211 147 L C 2.540 179.395 176.870 -0.025 0.000 1.071 147 L CA 1.882 56.796 54.840 0.123 0.000 0.749 147 L CB -0.681 41.342 42.059 -0.061 0.000 0.890 147 L HN 0.177 nan 8.230 nan 0.000 0.431 148 E N 0.346 120.458 120.200 -0.146 0.000 2.051 148 E HA -0.306 4.045 4.350 0.002 0.000 0.192 148 E C 2.172 178.747 176.600 -0.042 0.000 0.991 148 E CA 1.512 57.755 56.400 -0.261 0.000 0.799 148 E CB 0.113 29.543 29.700 -0.451 0.000 0.748 148 E HN 0.152 nan 8.360 nan 0.000 0.449 149 K N 0.754 121.135 120.400 -0.030 0.000 2.032 149 K HA -0.138 4.183 4.320 0.002 0.000 0.209 149 K C 1.840 178.511 176.600 0.118 0.000 1.048 149 K CA 1.633 57.951 56.287 0.051 0.000 0.927 149 K CB -0.571 31.811 32.500 -0.197 0.000 0.712 149 K HN 0.192 nan 8.250 nan 0.000 0.441 150 A N 0.032 123.006 122.820 0.256 0.000 1.883 150 A HA -0.146 4.175 4.320 0.002 0.000 0.217 150 A C 2.358 180.018 177.584 0.126 0.000 1.186 150 A CA 2.043 54.232 52.037 0.253 0.000 0.624 150 A CB -0.875 18.141 19.000 0.027 0.000 0.822 150 A HN 0.152 nan 8.150 nan 0.000 0.444 151 V N -0.113 119.852 119.914 0.085 0.000 2.427 151 V HA -0.234 3.888 4.120 0.002 0.000 0.248 151 V C 2.561 178.773 176.094 0.196 0.000 1.051 151 V CA 2.133 64.500 62.300 0.111 0.000 1.048 151 V CB -0.782 31.071 31.823 0.050 0.000 0.666 151 V HN 0.530 nan 8.190 nan 0.000 0.456 152 R N -0.346 120.283 120.500 0.215 0.000 2.189 152 R HA 0.018 4.359 4.340 0.002 0.000 0.223 152 R C 1.811 178.189 176.300 0.130 0.000 1.092 152 R CA 0.916 57.122 56.100 0.177 0.000 0.989 152 R CB -0.171 30.220 30.300 0.152 0.000 0.876 152 R HN 0.433 nan 8.270 nan 0.000 0.457 153 L N 0.628 121.948 121.223 0.161 0.000 2.607 153 L HA 0.128 4.469 4.340 0.002 0.000 0.228 153 L C -0.055 176.972 176.870 0.262 0.000 1.123 153 L CA -0.353 54.616 54.840 0.216 0.000 0.890 153 L CB 0.092 42.339 42.059 0.313 0.000 1.103 153 L HN 0.045 nan 8.230 nan 0.000 0.468 154 L N 0.859 122.202 121.223 0.200 0.000 2.371 154 L HA 0.177 4.519 4.340 0.002 0.000 0.272 154 L C 0.538 177.484 176.870 0.127 0.000 1.124 154 L CA 0.237 55.186 54.840 0.182 0.000 0.816 154 L CB 0.691 42.863 42.059 0.188 0.000 1.129 154 L HN -0.014 nan 8.230 nan 0.000 0.448 155 K N 4.552 125.011 120.400 0.099 0.000 2.326 155 K HA 0.189 4.510 4.320 0.002 0.000 0.275 155 K C -2.191 174.436 176.600 0.045 0.000 1.018 155 K CA -1.521 54.796 56.287 0.050 0.000 0.962 155 K CB 0.156 32.673 32.500 0.027 0.000 0.953 155 K HN 0.361 nan 8.250 nan 0.000 0.475 156 P HA -0.147 nan 4.420 nan 0.000 0.257 156 P C 0.532 177.835 177.300 0.006 0.000 1.162 156 P CA 1.233 64.343 63.100 0.017 0.000 0.762 156 P CB 0.219 31.923 31.700 0.008 0.000 0.753 157 G N 2.221 111.015 108.800 -0.010 0.000 2.176 157 G HA2 -0.171 3.790 3.960 0.002 0.000 0.253 157 G HA3 -0.171 3.790 3.960 0.002 0.000 0.253 157 G C 0.629 175.515 174.900 -0.023 0.000 0.979 157 G CA -0.206 44.878 45.100 -0.026 0.000 0.641 157 G HN 0.878 nan 8.290 nan 0.000 0.530 158 G N -0.880 107.922 108.800 0.004 0.000 2.569 158 G HA2 0.580 4.541 3.960 0.002 0.000 0.249 158 G HA3 0.580 4.541 3.960 0.002 0.000 0.249 158 G C -0.115 174.787 174.900 0.003 0.000 1.216 158 G CA 0.368 45.481 45.100 0.022 0.000 0.845 158 G HN 1.041 nan 8.290 nan 0.000 0.568 159 V N 1.522 121.434 119.914 -0.003 0.000 2.555 159 V HA 0.473 4.594 4.120 0.002 0.000 0.302 159 V C -0.353 175.726 176.094 -0.026 0.000 1.038 159 V CA -0.773 61.514 62.300 -0.022 0.000 0.887 159 V CB 1.411 33.206 31.823 -0.048 0.000 0.991 159 V HN 0.692 nan 8.190 nan 0.000 0.434 160 L N 6.165 127.391 121.223 0.005 0.000 2.322 160 L HA 0.824 5.165 4.340 0.002 0.000 0.281 160 L C -0.744 176.034 176.870 -0.153 0.000 1.014 160 L CA -0.095 54.662 54.840 -0.139 0.000 0.815 160 L CB 1.928 43.889 42.059 -0.163 0.000 1.247 160 L HN 0.426 nan 8.230 nan 0.000 0.421 161 V N 5.938 125.714 119.914 -0.231 0.000 2.419 161 V HA 0.504 4.625 4.120 0.002 0.000 0.287 161 V C -0.838 175.250 176.094 -0.010 0.000 1.017 161 V CA -0.371 61.854 62.300 -0.125 0.000 0.844 161 V CB 0.930 32.683 31.823 -0.117 0.000 1.011 161 V HN 0.535 nan 8.190 nan 0.000 0.429 162 F N 2.796 122.678 119.950 -0.114 0.000 2.561 162 F HA 0.664 5.193 4.527 0.002 0.000 0.321 162 F C 0.064 175.829 175.800 -0.059 0.000 1.065 162 F CA -1.600 56.319 58.000 -0.135 0.000 0.934 162 F CB 2.214 41.152 39.000 -0.104 0.000 1.215 162 F HN 0.238 nan 8.300 nan 0.000 0.471 163 V N 5.285 125.283 119.914 0.141 0.000 2.370 163 V HA 0.794 4.915 4.120 0.002 0.000 0.283 163 V C -1.073 175.093 176.094 0.120 0.000 1.023 163 V CA -0.355 62.044 62.300 0.165 0.000 0.857 163 V CB 1.089 33.074 31.823 0.270 0.000 0.985 163 V HN 0.613 nan 8.190 nan 0.000 0.443 164 V N 4.467 124.352 119.914 -0.047 0.000 3.160 164 V HA 0.794 4.915 4.120 0.002 0.000 0.310 164 V C -2.899 172.801 176.094 -0.657 0.000 1.181 164 V CA -2.779 59.185 62.300 -0.560 0.000 1.047 164 V CB 1.889 33.366 31.823 -0.577 0.000 1.068 164 V HN 0.644 nan 8.190 nan 0.000 0.441 165 P HA 0.271 nan 4.420 nan 0.000 0.268 165 P C 0.400 177.487 177.300 -0.354 0.000 1.208 165 P CA 0.473 63.144 63.100 -0.715 0.000 0.777 165 P CB 0.766 31.954 31.700 -0.855 0.000 0.875 166 A N 1.670 124.369 122.820 -0.202 0.000 2.235 166 A HA -0.053 4.268 4.320 0.002 0.000 0.208 166 A C 1.813 179.177 177.584 -0.365 0.000 1.172 166 A CA 1.365 53.234 52.037 -0.279 0.000 0.786 166 A CB -1.476 17.469 19.000 -0.091 0.000 0.804 166 A HN 0.618 nan 8.150 nan 0.000 0.479 167 T N -2.267 112.197 114.554 -0.151 0.000 2.867 167 T HA -0.194 4.157 4.350 0.002 0.000 0.268 167 T C 1.767 176.395 174.700 -0.120 0.000 1.057 167 T CA 1.214 63.291 62.100 -0.038 0.000 1.136 167 T CB -0.678 68.259 68.868 0.114 0.000 0.874 167 T HN 0.843 nan 8.240 nan 0.000 0.466 168 W N 1.922 122.963 121.300 -0.433 0.000 2.611 168 W HA 0.136 4.797 4.660 0.002 0.000 0.251 168 W C 1.210 177.658 176.519 -0.117 0.000 1.265 168 W CA -0.177 56.877 57.345 -0.484 0.000 1.295 168 W CB -0.969 28.051 29.460 -0.734 0.000 1.129 168 W HN 0.246 nan 8.180 nan 0.000 0.630 169 L N 1.558 122.198 121.223 -0.971 0.000 2.131 169 L HA -0.187 4.155 4.340 0.002 0.000 0.210 169 L C 2.398 179.101 176.870 -0.279 0.000 1.092 169 L CA 1.957 56.269 54.840 -0.880 0.000 0.759 169 L CB -0.855 40.499 42.059 -1.174 0.000 0.903 169 L HN 0.068 nan 8.230 nan 0.000 0.435 170 V N -5.044 114.812 119.914 -0.096 0.000 3.473 170 V HA 0.230 4.351 4.120 0.002 0.000 0.253 170 V C 1.034 177.206 176.094 0.130 0.000 1.340 170 V CA -0.358 61.989 62.300 0.079 0.000 1.103 170 V CB 0.135 32.058 31.823 0.168 0.000 0.881 170 V HN 0.031 nan 8.190 nan 0.000 0.451 171 L N 1.449 122.791 121.223 0.199 0.000 2.417 171 L HA 0.330 4.672 4.340 0.002 0.000 0.268 171 L C 1.725 178.751 176.870 0.260 0.000 1.158 171 L CA 0.177 55.172 54.840 0.258 0.000 0.819 171 L CB 1.106 43.396 42.059 0.385 0.000 1.112 171 L HN 0.216 nan 8.230 nan 0.000 0.458 172 E N 1.023 121.310 120.200 0.145 0.000 2.150 172 E HA -0.187 4.164 4.350 0.002 0.000 0.193 172 E C 1.231 177.850 176.600 0.032 0.000 0.985 172 E CA 1.111 57.562 56.400 0.085 0.000 0.814 172 E CB 0.130 29.853 29.700 0.039 0.000 0.752 172 E HN 0.576 nan 8.360 nan 0.000 0.466 173 D N -0.993 119.379 120.400 -0.048 0.000 2.265 173 D HA -0.155 4.486 4.640 0.002 0.000 0.208 173 D C 0.373 176.444 176.300 -0.382 0.000 0.977 173 D CA 0.849 54.675 54.000 -0.290 0.000 0.871 173 D CB -0.052 40.434 40.800 -0.523 0.000 0.925 173 D HN 0.281 nan 8.370 nan 0.000 0.485 174 F N -0.773 119.262 119.950 0.142 0.000 2.639 174 F HA 0.419 4.947 4.527 0.002 0.000 0.302 174 F C 1.871 177.782 175.800 0.185 0.000 1.097 174 F CA -0.420 57.702 58.000 0.204 0.000 1.294 174 F CB -0.102 39.050 39.000 0.253 0.000 1.027 174 F HN -0.150 nan 8.300 nan 0.000 0.550 175 A N 0.737 123.686 122.820 0.214 0.000 1.865 175 A HA -0.166 4.155 4.320 0.002 0.000 0.217 175 A C 2.178 179.835 177.584 0.122 0.000 1.191 175 A CA 1.701 53.829 52.037 0.152 0.000 0.623 175 A CB -0.855 18.192 19.000 0.079 0.000 0.826 175 A HN 0.413 nan 8.150 nan 0.000 0.444 176 L N -1.158 120.107 121.223 0.071 0.000 2.083 176 L HA -0.167 4.174 4.340 0.002 0.000 0.209 176 L C 2.562 179.502 176.870 0.117 0.000 1.083 176 L CA 1.097 55.968 54.840 0.051 0.000 0.752 176 L CB -0.635 41.406 42.059 -0.031 0.000 0.899 176 L HN 0.457 nan 8.230 nan 0.000 0.433 177 L N 0.125 121.446 121.223 0.163 0.000 2.012 177 L HA -0.213 4.128 4.340 0.002 0.000 0.210 177 L C 2.783 179.832 176.870 0.300 0.000 1.073 177 L CA 1.769 56.741 54.840 0.219 0.000 0.748 177 L CB -0.490 41.750 42.059 0.302 0.000 0.891 177 L HN 0.089 nan 8.230 nan 0.000 0.431 178 R N -0.492 120.219 120.500 0.351 0.000 2.091 178 R HA -0.178 4.164 4.340 0.002 0.000 0.238 178 R C 2.168 178.441 176.300 -0.045 0.000 1.136 178 R CA 1.833 58.142 56.100 0.348 0.000 0.959 178 R CB -0.394 30.157 30.300 0.417 0.000 0.856 178 R HN 0.544 nan 8.270 nan 0.000 0.437 179 E N -0.147 120.039 120.200 -0.023 0.000 2.106 179 E HA -0.191 4.160 4.350 0.002 0.000 0.192 179 E C 1.648 178.237 176.600 -0.019 0.000 0.984 179 E CA 1.087 57.423 56.400 -0.107 0.000 0.806 179 E CB -0.153 29.528 29.700 -0.032 0.000 0.750 179 E HN 0.242 nan 8.360 nan 0.000 0.458 180 F N 1.335 121.255 119.950 -0.051 0.000 2.075 180 F HA -0.192 4.336 4.527 0.002 0.000 0.297 180 F C 1.876 177.672 175.800 -0.007 0.000 1.113 180 F CA 1.330 59.316 58.000 -0.023 0.000 1.218 180 F CB -0.152 38.839 39.000 -0.014 0.000 0.984 180 F HN -0.090 nan 8.300 nan 0.000 0.472 181 L N 0.250 121.557 121.223 0.140 0.000 2.012 181 L HA -0.246 4.095 4.340 0.002 0.000 0.210 181 L C 2.826 179.834 176.870 0.231 0.000 1.073 181 L CA 1.359 56.260 54.840 0.103 0.000 0.748 181 L CB -1.219 41.037 42.059 0.328 0.000 0.891 181 L HN 0.299 nan 8.230 nan 0.000 0.431 182 A N 0.729 123.568 122.820 0.033 0.000 1.972 182 A HA -0.211 4.111 4.320 0.002 0.000 0.219 182 A C 2.334 179.920 177.584 0.004 0.000 1.169 182 A CA 1.798 53.813 52.037 -0.037 0.000 0.635 182 A CB -0.531 18.072 19.000 -0.663 0.000 0.810 182 A HN 0.572 nan 8.150 nan 0.000 0.446 183 R N -1.250 119.207 120.500 -0.072 0.000 2.246 183 R HA 0.122 4.463 4.340 0.002 0.000 0.199 183 R C 1.003 177.259 176.300 -0.072 0.000 0.984 183 R CA 1.013 57.072 56.100 -0.067 0.000 1.015 183 R CB -0.043 30.206 30.300 -0.085 0.000 0.930 183 R HN 0.308 nan 8.270 nan 0.000 0.475 184 E N 0.687 120.827 120.200 -0.100 0.000 2.340 184 E HA 0.188 4.540 4.350 0.002 0.000 0.194 184 E C 0.676 177.387 176.600 0.185 0.000 0.996 184 E CA 0.919 57.279 56.400 -0.066 0.000 0.869 184 E CB 1.218 30.675 29.700 -0.405 0.000 0.835 184 E HN 0.535 nan 8.360 nan 0.000 0.493 185 G N 0.988 109.922 108.800 0.223 0.000 2.364 185 G HA2 0.221 4.182 3.960 0.002 0.000 0.286 185 G HA3 0.221 4.182 3.960 0.002 0.000 0.286 185 G C -1.499 173.385 174.900 -0.026 0.000 1.241 185 G CA -0.637 44.419 45.100 -0.073 0.000 0.887 185 G HN 0.040 nan 8.290 nan 0.000 0.484 186 K N -0.610 119.637 120.400 -0.256 0.000 2.164 186 K HA 0.793 5.114 4.320 0.002 0.000 0.258 186 K C -1.080 175.518 176.600 -0.004 0.000 0.951 186 K CA -0.540 55.723 56.287 -0.039 0.000 0.844 186 K CB 2.083 34.559 32.500 -0.040 0.000 1.099 186 K HN 0.366 nan 8.250 nan 0.000 0.435 187 T N 1.313 115.992 114.554 0.207 0.000 2.841 187 T HA 0.352 4.703 4.350 0.002 0.000 0.283 187 T C -0.901 173.892 174.700 0.156 0.000 1.000 187 T CA -0.825 61.439 62.100 0.274 0.000 0.977 187 T CB 1.587 70.677 68.868 0.368 0.000 0.979 187 T HN 0.556 nan 8.240 nan 0.000 0.446 188 S N 1.830 117.645 115.700 0.191 0.000 2.519 188 S HA 0.595 5.066 4.470 0.002 0.000 0.309 188 S C -0.492 174.174 174.600 0.110 0.000 1.100 188 S CA -0.661 57.629 58.200 0.149 0.000 1.059 188 S CB 1.234 64.541 63.200 0.179 0.000 1.008 188 S HN 0.503 nan 8.310 nan 0.000 0.478 189 V N 4.418 124.345 119.914 0.021 0.000 2.398 189 V HA 0.439 4.560 4.120 0.002 0.000 0.286 189 V C -1.450 174.659 176.094 0.024 0.000 1.026 189 V CA -0.626 61.719 62.300 0.076 0.000 0.868 189 V CB 0.781 32.573 31.823 -0.052 0.000 0.982 189 V HN 0.822 nan 8.190 nan 0.000 0.443 190 Y N 4.032 124.473 120.300 0.236 0.000 2.356 190 Y HA 0.420 4.971 4.550 0.002 0.000 0.334 190 Y C -0.225 175.824 175.900 0.249 0.000 0.958 190 Y CA -1.051 57.230 58.100 0.301 0.000 1.196 190 Y CB 0.879 39.519 38.460 0.299 0.000 1.137 190 Y HN 0.673 nan 8.280 nan 0.000 0.485 191 Y N 3.952 124.438 120.300 0.310 0.000 2.465 191 Y HA 0.236 4.787 4.550 0.002 0.000 0.331 191 Y C 0.008 175.949 175.900 0.067 0.000 1.102 191 Y CA 0.166 58.392 58.100 0.210 0.000 1.358 191 Y CB 0.592 39.252 38.460 0.334 0.000 1.213 191 Y HN 0.750 nan 8.280 nan 0.000 0.525 192 L N 4.807 125.623 121.223 -0.679 0.000 2.526 192 L HA 0.388 4.729 4.340 0.002 0.000 0.210 192 L C 1.284 177.661 176.870 -0.823 0.000 1.048 192 L CA 0.483 54.910 54.840 -0.689 0.000 0.852 192 L CB -0.253 41.433 42.059 -0.621 0.000 1.128 192 L HN 1.012 nan 8.230 nan 0.000 0.482 193 G N 0.763 108.945 108.800 -1.030 0.000 2.508 193 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 193 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 193 G C -0.361 174.406 174.900 -0.221 0.000 1.287 193 G CA -0.504 44.244 45.100 -0.587 0.000 0.916 193 G HN 0.212 nan 8.290 nan 0.000 0.574 194 E N 0.884 121.038 120.200 -0.076 0.000 1.775 194 E HA 0.313 4.664 4.350 0.002 0.000 0.266 194 E C 1.551 178.134 176.600 -0.028 0.000 1.191 194 E CA 0.389 56.787 56.400 -0.003 0.000 1.048 194 E CB 0.288 30.006 29.700 0.030 0.000 1.081 194 E HN 1.003 nan 8.360 nan 0.000 0.434 195 V N -0.471 119.380 119.914 -0.105 0.000 3.660 195 V HA 0.223 4.345 4.120 0.002 0.000 0.276 195 V C 0.290 176.226 176.094 -0.264 0.000 1.317 195 V CA -0.073 62.109 62.300 -0.196 0.000 1.097 195 V CB -0.265 31.368 31.823 -0.316 0.000 0.863 195 V HN 0.217 nan 8.190 nan 0.000 0.438 196 F N 3.040 123.000 119.950 0.017 0.000 2.375 196 F HA 0.634 5.162 4.527 0.002 0.000 0.362 196 F C -2.187 173.618 175.800 0.009 0.000 1.129 196 F CA -2.880 55.130 58.000 0.015 0.000 1.154 196 F CB 0.370 39.379 39.000 0.014 0.000 1.205 196 F HN 0.017 nan 8.300 nan 0.000 0.513 197 P HA -0.048 nan 4.420 nan 0.000 0.265 197 P C 0.023 177.377 177.300 0.090 0.000 1.187 197 P CA 0.292 63.444 63.100 0.088 0.000 0.766 197 P CB 0.386 32.120 31.700 0.055 0.000 0.820 198 Q N -0.944 118.892 119.800 0.060 0.000 2.377 198 Q HA -0.316 4.025 4.340 0.002 0.000 0.234 198 Q C -0.679 175.347 176.000 0.044 0.000 0.847 198 Q CA 1.495 57.323 55.803 0.042 0.000 1.280 198 Q CB -1.946 26.808 28.738 0.027 0.000 1.717 198 Q HN 0.223 nan 8.270 nan 0.000 0.579 199 K N 1.281 121.727 120.400 0.077 0.000 2.394 199 K HA 0.379 4.700 4.320 0.002 0.000 0.260 199 K C -1.033 175.616 176.600 0.083 0.000 0.967 199 K CA -0.557 55.768 56.287 0.062 0.000 0.855 199 K CB 1.283 33.817 32.500 0.058 0.000 1.101 199 K HN 0.193 nan 8.250 nan 0.000 0.433 200 K N 2.509 122.940 120.400 0.051 0.000 2.111 200 K HA 0.226 4.548 4.320 0.002 0.000 0.249 200 K C -1.054 175.581 176.600 0.058 0.000 1.157 200 K CA -0.287 56.029 56.287 0.049 0.000 1.048 200 K CB 0.538 33.054 32.500 0.027 0.000 1.498 200 K HN 0.215 nan 8.250 nan 0.000 0.344 201 V N 0.977 120.944 119.914 0.089 0.000 2.817 201 V HA 0.216 4.337 4.120 0.002 0.000 0.303 201 V C -1.378 174.777 176.094 0.103 0.000 1.151 201 V CA -0.615 61.738 62.300 0.089 0.000 0.929 201 V CB 2.239 34.123 31.823 0.102 0.000 1.030 201 V HN 0.462 nan 8.190 nan 0.000 0.427 202 S N 5.552 121.289 115.700 0.062 0.000 2.422 202 S HA 0.827 5.298 4.470 0.002 0.000 0.298 202 S C 0.046 174.640 174.600 -0.010 0.000 1.118 202 S CA 0.266 58.494 58.200 0.046 0.000 1.083 202 S CB 0.652 63.929 63.200 0.130 0.000 0.971 202 S HN 1.593 nan 8.310 nan 0.000 0.478 203 A N 4.048 126.827 122.820 -0.070 0.000 2.306 203 A HA 0.841 5.162 4.320 0.002 0.000 0.330 203 A C -0.097 177.392 177.584 -0.157 0.000 1.146 203 A CA -0.648 51.349 52.037 -0.066 0.000 0.827 203 A CB 1.045 20.100 19.000 0.092 0.000 1.178 203 A HN 1.396 nan 8.150 nan 0.000 0.490 204 V N -0.769 119.109 119.914 -0.059 0.000 3.001 204 V HA 0.814 4.935 4.120 0.002 0.000 0.314 204 V C -0.509 175.650 176.094 0.109 0.000 1.099 204 V CA -0.809 61.505 62.300 0.023 0.000 0.989 204 V CB 1.374 33.239 31.823 0.071 0.000 1.040 204 V HN 0.657 nan 8.190 nan 0.000 0.434 205 V N 4.040 124.068 119.914 0.189 0.000 2.439 205 V HA 0.490 4.611 4.120 0.002 0.000 0.282 205 V C 0.005 176.291 176.094 0.321 0.000 1.039 205 V CA -0.335 62.085 62.300 0.200 0.000 0.913 205 V CB 1.468 33.344 31.823 0.089 0.000 0.983 205 V HN 0.883 nan 8.190 nan 0.000 0.460 206 I N 5.778 126.505 120.570 0.262 0.000 2.362 206 I HA 0.524 4.695 4.170 0.002 0.000 0.289 206 I C 0.009 176.247 176.117 0.202 0.000 0.994 206 I CA -0.605 60.872 61.300 0.296 0.000 1.158 206 I CB 0.683 38.846 38.000 0.272 0.000 1.315 206 I HN 0.605 nan 8.210 nan 0.000 0.451 207 R N 7.747 128.408 120.500 0.268 0.000 2.246 207 R HA 0.333 4.674 4.340 0.002 0.000 0.332 207 R C -1.931 174.498 176.300 0.216 0.000 0.974 207 R CA -0.496 55.706 56.100 0.170 0.000 0.837 207 R CB 1.021 31.417 30.300 0.161 0.000 1.145 207 R HN 0.622 nan 8.270 nan 0.000 0.467 208 F N 2.995 122.953 119.950 0.013 0.000 2.469 208 F HA 0.330 4.858 4.527 0.002 0.000 0.332 208 F C -0.775 175.027 175.800 0.003 0.000 1.103 208 F CA -0.511 57.504 58.000 0.024 0.000 0.979 208 F CB 1.814 40.816 39.000 0.004 0.000 1.137 208 F HN 0.448 nan 8.300 nan 0.000 0.463 209 Q N 5.416 124.712 119.800 -0.841 0.000 2.321 209 Q HA 0.255 4.597 4.340 0.002 0.000 0.270 209 Q C -0.957 174.517 176.000 -0.876 0.000 1.032 209 Q CA -0.876 54.570 55.803 -0.595 0.000 0.784 209 Q CB 1.781 30.350 28.738 -0.283 0.000 1.264 209 Q HN 0.775 nan 8.270 nan 0.000 0.448 210 K N 2.495 122.651 120.400 -0.406 0.000 3.233 210 K HA 0.119 4.440 4.320 0.002 0.000 0.283 210 K C -1.188 175.336 176.600 -0.126 0.000 1.209 210 K CA 0.193 56.379 56.287 -0.169 0.000 1.197 210 K CB -0.270 32.284 32.500 0.090 0.000 1.431 210 K HN 0.631 nan 8.250 nan 0.000 0.326 211 S N -1.599 113.985 115.700 -0.193 0.000 2.615 211 S HA 0.674 5.145 4.470 0.002 0.000 0.268 211 S C 0.189 174.727 174.600 -0.103 0.000 1.146 211 S CA -0.572 57.567 58.200 -0.102 0.000 0.818 211 S CB 1.117 64.273 63.200 -0.072 0.000 1.111 211 S HN 0.480 nan 8.310 nan 0.000 0.465 212 G N 1.224 109.995 108.800 -0.048 0.000 2.575 212 G HA2 0.012 3.973 3.960 0.002 0.000 0.267 212 G HA3 0.012 3.973 3.960 0.002 0.000 0.267 212 G C -0.487 174.410 174.900 -0.005 0.000 1.264 212 G CA 0.761 45.847 45.100 -0.023 0.000 0.935 212 G HN 1.895 nan 8.290 nan 0.000 0.568 213 K N -1.574 118.839 120.400 0.022 0.000 2.617 213 K HA 0.706 5.028 4.320 0.002 0.000 0.293 213 K C 0.130 176.792 176.600 0.105 0.000 1.034 213 K CA 0.029 56.361 56.287 0.076 0.000 0.884 213 K CB 1.325 33.872 32.500 0.079 0.000 1.541 213 K HN 2.793 nan 8.250 nan 0.000 0.409 214 G N -0.287 108.635 108.800 0.204 0.000 2.592 214 G HA2 0.170 4.131 3.960 0.002 0.000 0.684 214 G HA3 0.170 4.131 3.960 0.002 0.000 0.684 214 G C -2.040 173.011 174.900 0.253 0.000 1.291 214 G CA -0.405 44.831 45.100 0.226 0.000 0.891 214 G HN 0.924 nan 8.290 nan 0.000 0.544 215 L N -0.133 121.181 121.223 0.151 0.000 2.436 215 L HA 0.850 5.191 4.340 0.002 0.000 0.268 215 L C -0.094 176.761 176.870 -0.024 0.000 0.974 215 L CA -0.353 54.454 54.840 -0.056 0.000 0.826 215 L CB 2.354 44.088 42.059 -0.541 0.000 1.291 215 L HN 0.978 nan 8.230 nan 0.000 0.406 216 S N 5.228 120.907 115.700 -0.036 0.000 2.478 216 S HA 0.678 5.149 4.470 0.002 0.000 0.312 216 S C -0.936 173.581 174.600 -0.139 0.000 1.094 216 S CA -0.464 57.669 58.200 -0.112 0.000 1.081 216 S CB 1.491 64.682 63.200 -0.015 0.000 1.007 216 S HN 0.603 nan 8.310 nan 0.000 0.475 217 L N 3.740 124.825 121.223 -0.229 0.000 2.295 217 L HA 0.702 5.043 4.340 0.002 0.000 0.285 217 L C -1.814 174.945 176.870 -0.184 0.000 1.035 217 L CA -0.277 54.449 54.840 -0.191 0.000 0.806 217 L CB 0.266 42.168 42.059 -0.262 0.000 1.214 217 L HN 0.712 nan 8.230 nan 0.000 0.426 218 W N 3.810 125.071 121.300 -0.064 0.000 2.702 218 W HA 0.441 5.102 4.660 0.001 0.000 0.331 218 W C -0.038 176.686 176.519 0.341 0.000 1.049 218 W CA -0.581 56.833 57.345 0.114 0.000 1.230 218 W CB 1.067 30.476 29.460 -0.084 0.000 1.408 218 W HN 0.435 nan 8.180 nan 0.000 0.492 219 D N 0.634 121.421 120.400 0.644 0.000 2.423 219 D HA 0.494 5.135 4.640 0.002 0.000 0.255 219 D C -0.069 176.506 176.300 0.459 0.000 1.174 219 D CA 0.303 54.593 54.000 0.483 0.000 1.008 219 D CB 1.441 42.456 40.800 0.358 0.000 1.101 219 D HN 0.371 nan 8.370 nan 0.000 0.516 220 T N -2.096 112.658 114.554 0.334 0.000 2.901 220 T HA 0.645 4.996 4.350 0.002 0.000 0.293 220 T C -0.771 174.054 174.700 0.210 0.000 1.084 220 T CA -0.934 61.309 62.100 0.238 0.000 1.008 220 T CB 1.760 70.658 68.868 0.049 0.000 1.170 220 T HN 0.473 nan 8.240 nan 0.000 0.509 221 Q N 0.154 120.061 119.800 0.178 0.000 2.423 221 Q HA 0.599 4.940 4.340 0.002 0.000 0.278 221 Q C -1.150 174.884 176.000 0.057 0.000 1.097 221 Q CA -1.015 54.865 55.803 0.128 0.000 0.809 221 Q CB 1.971 30.758 28.738 0.082 0.000 1.391 221 Q HN 0.689 nan 8.270 nan 0.000 0.428 222 E N 1.237 121.405 120.200 -0.054 0.000 2.414 222 E HA 0.146 4.497 4.350 0.002 0.000 0.263 222 E C -0.513 175.930 176.600 -0.263 0.000 1.000 222 E CA 0.308 56.499 56.400 -0.348 0.000 0.914 222 E CB 0.826 30.349 29.700 -0.295 0.000 0.948 222 E HN 0.655 nan 8.360 nan 0.000 0.444 223 S N 1.277 116.767 115.700 -0.350 0.000 2.798 223 S HA 0.156 4.627 4.470 0.002 0.000 0.312 223 S C 1.043 175.517 174.600 -0.210 0.000 1.122 223 S CA -0.670 57.408 58.200 -0.204 0.000 0.949 223 S CB 1.273 64.389 63.200 -0.140 0.000 1.235 223 S HN 0.696 nan 8.310 nan 0.000 0.552 224 E N 0.486 120.606 120.200 -0.134 0.000 2.106 224 E HA -0.136 4.215 4.350 0.002 0.000 0.192 224 E C 1.478 178.004 176.600 -0.123 0.000 0.984 224 E CA 1.631 57.962 56.400 -0.115 0.000 0.806 224 E CB -0.316 29.339 29.700 -0.075 0.000 0.750 224 E HN 0.663 nan 8.360 nan 0.000 0.458 225 S N -1.093 114.536 115.700 -0.118 0.000 2.524 225 S HA 0.423 4.894 4.470 0.002 0.000 0.222 225 S C 0.960 175.492 174.600 -0.112 0.000 1.040 225 S CA -0.058 58.085 58.200 -0.096 0.000 0.915 225 S CB 1.217 64.385 63.200 -0.055 0.000 0.831 225 S HN 0.430 nan 8.310 nan 0.000 0.492 226 G N 0.437 109.133 108.800 -0.173 0.000 3.453 226 G HA2 0.593 4.554 3.960 0.002 0.000 0.165 226 G HA3 0.593 4.554 3.960 0.002 0.000 0.165 226 G C -1.631 172.929 174.900 -0.568 0.000 1.220 226 G CA -0.593 44.398 45.100 -0.183 0.000 1.305 226 G HN 0.247 nan 8.290 nan 0.000 0.695 227 F N 0.549 120.357 119.950 -0.237 0.000 2.591 227 F HA 0.599 5.127 4.527 0.001 0.000 0.309 227 F C -0.353 175.224 175.800 -0.372 0.000 1.098 227 F CA -0.580 57.120 58.000 -0.499 0.000 0.937 227 F CB 2.871 41.173 39.000 -1.163 0.000 1.250 227 F HN 0.157 nan 8.300 nan 0.000 0.447 228 T N 4.535 119.068 114.554 -0.035 0.000 2.756 228 T HA 0.392 4.743 4.350 0.002 0.000 0.290 228 T C -2.789 171.999 174.700 0.146 0.000 0.985 228 T CA -1.524 60.617 62.100 0.069 0.000 0.955 228 T CB 1.200 70.110 68.868 0.070 0.000 0.930 228 T HN 0.114 nan 8.240 nan 0.000 0.451 229 P HA 0.380 nan 4.420 nan 0.000 0.286 229 P C -0.812 176.839 177.300 0.584 0.000 1.269 229 P CA -0.595 62.786 63.100 0.468 0.000 0.787 229 P CB 0.725 32.727 31.700 0.504 0.000 0.920 230 I N 4.016 124.943 120.570 0.596 0.000 2.355 230 I HA 0.224 4.395 4.170 0.002 0.000 0.288 230 I C 0.449 176.819 176.117 0.421 0.000 0.999 230 I CA -1.197 60.378 61.300 0.457 0.000 1.163 230 I CB 1.248 39.441 38.000 0.321 0.000 1.316 230 I HN 0.242 nan 8.210 nan 0.000 0.454 231 L N 6.878 128.155 121.223 0.090 0.000 2.513 231 L HA 0.010 4.351 4.340 0.002 0.000 0.272 231 L C 0.544 177.330 176.870 -0.140 0.000 1.187 231 L CA 0.860 55.405 54.840 -0.491 0.000 0.895 231 L CB 0.322 41.876 42.059 -0.841 0.000 1.147 231 L HN 0.690 nan 8.230 nan 0.000 0.483 232 W N 5.704 126.847 121.300 -0.262 0.000 2.728 232 W HA 0.469 5.129 4.660 0.001 0.000 0.270 232 W C -0.236 176.170 176.519 -0.187 0.000 1.150 232 W CA 0.698 57.988 57.345 -0.092 0.000 1.518 232 W CB 0.476 30.022 29.460 0.143 0.000 1.069 232 W HN 0.635 nan 8.180 nan 0.000 0.590 233 A N 0.975 123.768 122.820 -0.044 0.000 2.604 233 A HA 0.514 4.836 4.320 0.002 0.000 0.295 233 A C -1.636 175.720 177.584 -0.381 0.000 1.067 233 A CA -0.595 51.301 52.037 -0.234 0.000 0.683 233 A CB 1.296 20.216 19.000 -0.134 0.000 1.281 233 A HN 0.114 nan 8.150 nan 0.000 0.407 234 E N 0.184 120.085 120.200 -0.499 0.000 2.199 234 E HA 0.548 4.899 4.350 0.002 0.000 0.269 234 E C -1.974 174.290 176.600 -0.560 0.000 0.899 234 E CA -0.344 55.816 56.400 -0.399 0.000 0.772 234 E CB 1.979 31.516 29.700 -0.271 0.000 1.155 234 E HN 0.523 nan 8.360 nan 0.000 0.408 235 Y N 2.336 122.579 120.300 -0.095 0.000 2.749 235 Y HA 0.217 4.768 4.550 0.002 0.000 0.343 235 Y C -1.743 174.146 175.900 -0.020 0.000 1.015 235 Y CA -2.101 55.987 58.100 -0.019 0.000 1.270 235 Y CB 1.102 39.576 38.460 0.024 0.000 1.097 235 Y HN 0.490 nan 8.280 nan 0.000 0.571 236 P HA -0.150 nan 4.420 nan 0.000 0.226 236 P C 0.369 177.486 177.300 -0.306 0.000 1.153 236 P CA 1.636 64.580 63.100 -0.261 0.000 0.777 236 P CB 0.446 31.838 31.700 -0.513 0.000 0.794 237 H N -3.417 115.781 119.070 0.213 0.000 2.528 237 H HA 0.102 4.659 4.556 0.002 0.000 0.282 237 H C 0.121 175.589 175.328 0.234 0.000 1.097 237 H CA -1.070 55.088 56.048 0.183 0.000 1.121 237 H CB -0.629 29.212 29.762 0.132 0.000 1.590 237 H HN 0.136 nan 8.280 nan 0.000 0.553 238 W N 3.045 124.438 121.300 0.156 0.000 2.435 238 W HA -0.046 4.615 4.660 0.002 0.000 0.337 238 W C 0.515 177.094 176.519 0.100 0.000 1.300 238 W CA 0.589 58.000 57.345 0.110 0.000 1.298 238 W CB 0.426 29.942 29.460 0.093 0.000 1.217 238 W HN 0.166 nan 8.180 nan 0.000 0.565 239 E N 3.211 123.170 120.200 -0.401 0.000 2.660 239 E HA 0.243 4.594 4.350 0.002 0.000 0.216 239 E C 1.155 177.334 176.600 -0.701 0.000 0.986 239 E CA 0.402 56.547 56.400 -0.425 0.000 1.037 239 E CB 0.383 29.985 29.700 -0.162 0.000 1.041 239 E HN 0.805 nan 8.360 nan 0.000 0.480 240 G N 1.796 109.698 108.800 -1.497 0.000 2.134 240 G HA2 -0.230 3.731 3.960 0.002 0.000 0.209 240 G HA3 -0.230 3.731 3.960 0.002 0.000 0.209 240 G C -0.079 174.664 174.900 -0.261 0.000 0.993 240 G CA -0.336 44.161 45.100 -1.004 0.000 0.669 240 G HN 0.205 nan 8.290 nan 0.000 0.519 241 E N -0.178 119.939 120.200 -0.139 0.000 2.422 241 E HA 0.454 4.805 4.350 0.002 0.000 0.260 241 E C 1.333 178.114 176.600 0.302 0.000 1.108 241 E CA -0.180 56.297 56.400 0.128 0.000 0.943 241 E CB 0.716 30.489 29.700 0.122 0.000 0.961 241 E HN 0.438 nan 8.360 nan 0.000 0.443 242 I N 1.793 122.463 120.570 0.167 0.000 2.872 242 I HA -0.079 4.092 4.170 0.002 0.000 0.291 242 I C 0.158 176.288 176.117 0.023 0.000 1.216 242 I CA 0.565 61.939 61.300 0.124 0.000 1.424 242 I CB 0.203 38.279 38.000 0.128 0.000 1.351 242 I HN 0.263 nan 8.210 nan 0.000 0.592 243 I N 6.924 127.434 120.570 -0.101 0.000 2.336 243 I HA 0.431 4.602 4.170 0.002 0.000 0.292 243 I C -0.069 175.935 176.117 -0.190 0.000 0.991 243 I CA -0.468 60.648 61.300 -0.307 0.000 1.227 243 I CB 0.727 38.396 38.000 -0.551 0.000 1.366 243 I HN 0.552 nan 8.210 nan 0.000 0.466 244 R N 4.856 125.216 120.500 -0.233 0.000 2.740 244 R HA 0.467 4.808 4.340 0.002 0.000 0.273 244 R C -1.492 174.613 176.300 -0.325 0.000 0.998 244 R CA -0.872 55.130 56.100 -0.162 0.000 0.900 244 R CB 1.956 32.134 30.300 -0.202 0.000 1.223 244 R HN 0.302 nan 8.270 nan 0.000 0.466 245 F N 1.932 121.726 119.950 -0.260 0.000 2.462 245 F HA 0.191 4.720 4.527 0.002 0.000 0.354 245 F C 0.657 176.421 175.800 -0.060 0.000 1.192 245 F CA -0.060 57.704 58.000 -0.393 0.000 1.173 245 F CB 0.434 38.902 39.000 -0.886 0.000 1.402 245 F HN 0.223 nan 8.300 nan 0.000 0.595 246 E N 1.454 121.830 120.200 0.292 0.000 2.343 246 E HA 0.385 4.736 4.350 0.002 0.000 0.269 246 E C 0.312 177.143 176.600 0.384 0.000 1.047 246 E CA -0.283 56.271 56.400 0.258 0.000 0.874 246 E CB 1.265 31.092 29.700 0.212 0.000 1.033 246 E HN 0.549 nan 8.360 nan 0.000 0.409 247 T N -1.796 112.889 114.554 0.220 0.000 2.742 247 T HA 0.157 4.508 4.350 0.002 0.000 0.282 247 T C 0.987 175.733 174.700 0.077 0.000 1.025 247 T CA -0.708 61.472 62.100 0.133 0.000 1.020 247 T CB 1.108 70.059 68.868 0.139 0.000 1.317 247 T HN 0.600 nan 8.240 nan 0.000 0.538 248 E N 0.528 120.748 120.200 0.033 0.000 2.150 248 E HA -0.167 4.184 4.350 0.002 0.000 0.193 248 E C 1.428 178.066 176.600 0.063 0.000 0.985 248 E CA 1.395 57.815 56.400 0.033 0.000 0.814 248 E CB -0.354 29.349 29.700 0.004 0.000 0.752 248 E HN 0.730 nan 8.360 nan 0.000 0.466 249 E N 0.942 121.187 120.200 0.075 0.000 2.047 249 E HA -0.182 4.169 4.350 0.002 0.000 0.191 249 E C 2.370 179.063 176.600 0.155 0.000 0.987 249 E CA 2.114 58.573 56.400 0.099 0.000 0.799 249 E CB -0.553 29.203 29.700 0.093 0.000 0.752 249 E HN 0.566 nan 8.360 nan 0.000 0.449 250 T N -0.532 114.136 114.554 0.190 0.000 2.777 250 T HA -0.094 4.257 4.350 0.002 0.000 0.266 250 T C 1.949 176.799 174.700 0.249 0.000 1.040 250 T CA 0.664 62.946 62.100 0.303 0.000 1.141 250 T CB -0.056 68.878 68.868 0.110 0.000 0.868 250 T HN -0.102 nan 8.240 nan 0.000 0.444 251 R N 1.504 122.097 120.500 0.156 0.000 2.070 251 R HA 0.078 4.419 4.340 0.002 0.000 0.233 251 R C 2.664 179.030 176.300 0.109 0.000 1.137 251 R CA 1.343 57.519 56.100 0.125 0.000 0.945 251 R CB -0.609 29.747 30.300 0.093 0.000 0.845 251 R HN 0.518 nan 8.270 nan 0.000 0.430 252 K N 0.445 120.901 120.400 0.093 0.000 2.044 252 K HA -0.190 4.131 4.320 0.002 0.000 0.210 252 K C 2.169 178.819 176.600 0.084 0.000 1.049 252 K CA 1.398 57.732 56.287 0.078 0.000 0.927 252 K CB -0.371 32.171 32.500 0.070 0.000 0.713 252 K HN -0.004 nan 8.250 nan 0.000 0.443 253 L N 1.689 122.965 121.223 0.088 0.000 2.083 253 L HA -0.173 4.168 4.340 0.002 0.000 0.209 253 L C 1.940 178.846 176.870 0.060 0.000 1.083 253 L CA 1.714 56.588 54.840 0.055 0.000 0.752 253 L CB -0.124 41.897 42.059 -0.063 0.000 0.899 253 L HN 0.173 nan 8.230 nan 0.000 0.433 254 E N -0.552 119.705 120.200 0.095 0.000 2.112 254 E HA -0.166 4.186 4.350 0.002 0.000 0.190 254 E C 2.215 178.875 176.600 0.100 0.000 0.979 254 E CA 1.448 57.919 56.400 0.117 0.000 0.814 254 E CB -0.229 29.572 29.700 0.169 0.000 0.762 254 E HN 0.722 nan 8.360 nan 0.000 0.460 255 I N -1.208 119.416 120.570 0.090 0.000 2.353 255 I HA -0.147 4.024 4.170 0.002 0.000 0.248 255 I C 2.488 178.644 176.117 0.066 0.000 1.119 255 I CA 1.218 62.562 61.300 0.074 0.000 1.417 255 I CB -0.212 37.827 38.000 0.065 0.000 1.078 255 I HN -0.088 nan 8.210 nan 0.000 0.421 256 S N 0.802 116.542 115.700 0.067 0.000 2.382 256 S HA 0.089 4.560 4.470 0.002 0.000 0.228 256 S C 1.278 175.918 174.600 0.066 0.000 1.027 256 S CA 0.927 59.161 58.200 0.058 0.000 0.991 256 S CB -0.883 62.355 63.200 0.062 0.000 0.823 256 S HN 0.709 nan 8.310 nan 0.000 0.469 257 G N 0.112 108.965 108.800 0.089 0.000 2.601 257 G HA2 0.611 4.572 3.960 0.002 0.000 0.317 257 G HA3 0.611 4.572 3.960 0.002 0.000 0.317 257 G C -0.939 174.030 174.900 0.114 0.000 1.246 257 G CA -0.849 44.319 45.100 0.113 0.000 1.012 257 G HN 0.404 nan 8.290 nan 0.000 0.494 258 M N 0.746 120.427 119.600 0.135 0.000 2.318 258 M HA 0.464 4.945 4.480 0.002 0.000 0.347 258 M C -2.342 173.991 176.300 0.056 0.000 1.175 258 M CA -1.917 53.432 55.300 0.081 0.000 1.075 258 M CB 2.062 34.695 32.600 0.055 0.000 1.614 258 M HN 0.116 nan 8.290 nan 0.000 0.456 259 P HA 0.011 nan 4.420 nan 0.000 0.271 259 P C 0.240 177.551 177.300 0.017 0.000 1.216 259 P CA -0.273 62.853 63.100 0.044 0.000 0.771 259 P CB 0.491 32.214 31.700 0.037 0.000 0.864 260 L N 4.166 125.416 121.223 0.046 0.000 2.081 260 L HA -0.107 4.234 4.340 0.002 0.000 0.212 260 L C 2.203 179.124 176.870 0.086 0.000 1.080 260 L CA 2.444 57.322 54.840 0.062 0.000 0.754 260 L CB -1.548 40.515 42.059 0.008 0.000 0.893 260 L HN 0.547 nan 8.230 nan 0.000 0.433 261 G N -1.760 107.056 108.800 0.026 0.000 2.471 261 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 261 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 261 G C 1.182 176.074 174.900 -0.014 0.000 1.125 261 G CA 0.701 45.810 45.100 0.015 0.000 0.775 261 G HN 0.387 nan 8.290 nan 0.000 0.548 262 D N 0.068 120.445 120.400 -0.038 0.000 2.312 262 D HA 0.021 4.662 4.640 0.002 0.000 0.211 262 D C 2.327 178.526 176.300 -0.168 0.000 0.964 262 D CA 0.458 54.407 54.000 -0.085 0.000 0.877 262 D CB 0.145 40.901 40.800 -0.074 0.000 0.924 262 D HN 0.355 nan 8.370 nan 0.000 0.515 263 L N -1.815 119.296 121.223 -0.187 0.000 2.575 263 L HA 0.225 4.566 4.340 0.002 0.000 0.228 263 L C -0.036 176.495 176.870 -0.566 0.000 1.075 263 L CA 0.086 54.688 54.840 -0.396 0.000 0.867 263 L CB 0.396 42.145 42.059 -0.517 0.000 1.097 263 L HN -0.169 nan 8.230 nan 0.000 0.485 264 F N -1.285 118.524 119.950 -0.235 0.000 2.551 264 F HA 0.423 4.951 4.527 0.002 0.000 0.316 264 F C 0.234 175.880 175.800 -0.258 0.000 1.089 264 F CA -0.979 56.894 58.000 -0.211 0.000 0.915 264 F CB 1.197 40.133 39.000 -0.108 0.000 1.186 264 F HN -0.126 nan 8.300 nan 0.000 0.456 265 H N 4.039 123.177 119.070 0.113 0.000 2.767 265 H HA 0.360 4.917 4.556 0.002 0.000 0.316 265 H C -0.336 175.019 175.328 0.045 0.000 1.059 265 H CA 0.173 56.252 56.048 0.052 0.000 1.461 265 H CB 0.930 30.698 29.762 0.010 0.000 1.475 265 H HN 0.430 nan 8.280 nan 0.000 0.531 266 I N 4.979 125.625 120.570 0.127 0.000 2.330 266 I HA 0.241 4.412 4.170 0.002 0.000 0.289 266 I C 0.307 176.471 176.117 0.079 0.000 1.001 266 I CA -0.547 60.791 61.300 0.063 0.000 1.193 266 I CB 0.672 38.685 38.000 0.023 0.000 1.345 266 I HN 0.250 nan 8.210 nan 0.000 0.461 267 R N 4.937 125.430 120.500 -0.011 0.000 2.778 267 R HA 0.542 4.883 4.340 0.002 0.000 0.277 267 R C -1.079 175.321 176.300 0.168 0.000 0.977 267 R CA -0.965 55.148 56.100 0.022 0.000 0.950 267 R CB 2.235 32.399 30.300 -0.226 0.000 1.165 267 R HN 0.381 nan 8.270 nan 0.000 0.474 268 F N 0.337 120.347 119.950 0.101 0.000 2.403 268 F HA 0.539 5.067 4.527 0.002 0.000 0.326 268 F C 0.502 176.474 175.800 0.287 0.000 1.081 268 F CA -0.409 57.638 58.000 0.077 0.000 1.041 268 F CB 1.377 40.309 39.000 -0.113 0.000 1.234 268 F HN 0.655 nan 8.300 nan 0.000 0.503 269 A N 2.488 125.348 122.820 0.067 0.000 2.448 269 A HA 0.498 4.819 4.320 0.002 0.000 0.239 269 A C -0.215 177.620 177.584 0.419 0.000 1.080 269 A CA -0.088 52.147 52.037 0.330 0.000 0.779 269 A CB -0.488 18.698 19.000 0.311 0.000 1.026 269 A HN 1.101 nan 8.150 nan 0.000 0.499 270 A N 1.894 124.991 122.820 0.462 0.000 2.511 270 A HA 0.442 4.763 4.320 0.002 0.000 0.242 270 A C 0.671 178.552 177.584 0.496 0.000 1.069 270 A CA -0.221 52.059 52.037 0.404 0.000 0.763 270 A CB -0.020 19.153 19.000 0.288 0.000 1.001 270 A HN 0.763 nan 8.150 nan 0.000 0.498 271 R N 2.003 122.719 120.500 0.359 0.000 2.577 271 R HA 0.244 4.585 4.340 0.002 0.000 0.269 271 R C 1.716 178.220 176.300 0.340 0.000 1.084 271 R CA 0.214 56.495 56.100 0.302 0.000 1.163 271 R CB -0.092 30.330 30.300 0.204 0.000 1.100 271 R HN 0.960 nan 8.270 nan 0.000 0.547 272 S N 0.883 116.711 115.700 0.213 0.000 2.372 272 S HA -0.141 4.330 4.470 0.002 0.000 0.227 272 S C -1.000 173.725 174.600 0.209 0.000 1.044 272 S CA 1.242 59.547 58.200 0.175 0.000 1.050 272 S CB -1.232 62.013 63.200 0.075 0.000 0.901 272 S HN 0.415 nan 8.310 nan 0.000 0.447 273 P HA -0.128 nan 4.420 nan 0.000 0.216 273 P C 1.389 178.772 177.300 0.139 0.000 1.154 273 P CA 1.723 64.899 63.100 0.127 0.000 0.865 273 P CB -0.206 31.554 31.700 0.100 0.000 0.789 274 E N -1.727 118.565 120.200 0.154 0.000 2.077 274 E HA -0.163 4.188 4.350 0.002 0.000 0.193 274 E C 1.921 178.553 176.600 0.054 0.000 0.989 274 E CA 0.991 57.441 56.400 0.083 0.000 0.800 274 E CB -0.619 29.105 29.700 0.040 0.000 0.746 274 E HN 0.276 nan 8.360 nan 0.000 0.452 275 F N 1.559 121.539 119.950 0.051 0.000 2.113 275 F HA -0.125 4.403 4.527 0.002 0.000 0.297 275 F C 2.362 178.212 175.800 0.084 0.000 1.103 275 F CA 1.219 59.246 58.000 0.045 0.000 1.248 275 F CB -0.067 38.939 39.000 0.011 0.000 0.999 275 F HN -0.162 nan 8.300 nan 0.000 0.475 276 K N 0.525 121.080 120.400 0.258 0.000 2.074 276 K HA -0.231 4.090 4.320 0.002 0.000 0.209 276 K C 1.720 178.398 176.600 0.130 0.000 1.048 276 K CA 1.968 58.355 56.287 0.167 0.000 0.926 276 K CB -0.268 32.306 32.500 0.124 0.000 0.713 276 K HN 0.314 nan 8.250 nan 0.000 0.444 277 K N 0.011 120.480 120.400 0.116 0.000 2.444 277 K HA -0.017 4.304 4.320 0.002 0.000 0.193 277 K C 0.082 176.726 176.600 0.073 0.000 1.024 277 K CA 0.178 56.511 56.287 0.077 0.000 1.077 277 K CB -0.040 32.495 32.500 0.058 0.000 0.833 277 K HN 0.090 nan 8.250 nan 0.000 0.517 278 H N 1.678 120.751 119.070 0.006 0.000 2.620 278 H HA 0.156 4.713 4.556 0.002 0.000 0.313 278 H C -1.894 173.433 175.328 -0.003 0.000 1.075 278 H CA -1.883 54.150 56.048 -0.026 0.000 1.397 278 H CB 1.544 31.254 29.762 -0.088 0.000 1.446 278 H HN -0.105 nan 8.280 nan 0.000 0.493 279 P HA -0.132 nan 4.420 nan 0.000 0.221 279 P C 0.488 177.692 177.300 -0.160 0.000 1.145 279 P CA 1.657 64.586 63.100 -0.286 0.000 0.795 279 P CB 0.296 31.799 31.700 -0.328 0.000 0.775 280 A N -1.359 121.392 122.820 -0.115 0.000 2.147 280 A HA 0.119 4.440 4.320 0.002 0.000 0.211 280 A C 0.907 178.601 177.584 0.184 0.000 1.160 280 A CA 0.174 52.278 52.037 0.111 0.000 0.781 280 A CB -0.416 18.719 19.000 0.224 0.000 0.842 280 A HN -0.004 nan 8.150 nan 0.000 0.475 281 V N 2.451 122.518 119.914 0.255 0.000 2.555 281 V HA 0.302 4.423 4.120 0.002 0.000 0.286 281 V C 0.130 176.331 176.094 0.177 0.000 1.044 281 V CA -0.182 62.258 62.300 0.234 0.000 1.026 281 V CB 0.530 32.524 31.823 0.286 0.000 0.981 281 V HN 0.411 nan 8.190 nan 0.000 0.480 282 R N 3.153 123.772 120.500 0.198 0.000 2.888 282 R HA 0.487 4.828 4.340 0.002 0.000 0.266 282 R C 0.041 176.502 176.300 0.268 0.000 1.020 282 R CA -1.092 55.113 56.100 0.175 0.000 0.963 282 R CB 1.269 31.638 30.300 0.116 0.000 1.197 282 R HN 0.411 nan 8.270 nan 0.000 0.481 283 K N 0.298 120.820 120.400 0.204 0.000 2.374 283 K HA 0.151 4.472 4.320 0.002 0.000 0.196 283 K C -0.554 176.195 176.600 0.248 0.000 1.023 283 K CA 0.397 56.842 56.287 0.263 0.000 1.103 283 K CB 0.381 32.967 32.500 0.143 0.000 0.848 283 K HN 0.380 nan 8.250 nan 0.000 0.528 284 E N -0.453 119.729 120.200 -0.029 0.000 2.356 284 E HA 0.344 4.695 4.350 0.002 0.000 0.275 284 E C -2.842 173.045 176.600 -1.189 0.000 0.904 284 E CA -2.776 53.292 56.400 -0.553 0.000 0.757 284 E CB 1.573 31.104 29.700 -0.282 0.000 1.232 284 E HN -0.275 nan 8.360 nan 0.000 0.442 285 P HA 0.274 nan 4.420 nan 0.000 0.270 285 P C -0.696 176.236 177.300 -0.613 0.000 1.242 285 P CA -0.070 62.191 63.100 -1.399 0.000 0.768 285 P CB 0.892 32.079 31.700 -0.854 0.000 0.820 286 G N 3.823 112.367 108.800 -0.427 0.000 2.630 286 G HA2 0.647 4.609 3.960 0.002 0.000 0.296 286 G HA3 0.647 4.609 3.960 0.002 0.000 0.296 286 G C -3.049 171.779 174.900 -0.119 0.000 1.285 286 G CA -1.912 43.062 45.100 -0.210 0.000 0.958 286 G HN 0.164 nan 8.290 nan 0.000 0.479 287 P HA 0.313 nan 4.420 nan 0.000 0.271 287 P C 0.899 178.182 177.300 -0.029 0.000 1.216 287 P CA 1.229 64.303 63.100 -0.043 0.000 0.771 287 P CB 1.213 32.891 31.700 -0.036 0.000 0.864 288 G N 1.811 110.602 108.800 -0.016 0.000 2.184 288 G HA2 -0.227 3.734 3.960 0.002 0.000 0.264 288 G HA3 -0.227 3.734 3.960 0.002 0.000 0.264 288 G C -0.196 174.700 174.900 -0.007 0.000 0.975 288 G CA -0.284 44.809 45.100 -0.011 0.000 0.642 288 G HN 0.465 nan 8.290 nan 0.000 0.536 289 L N 0.534 121.760 121.223 0.005 0.000 2.307 289 L HA 0.712 5.053 4.340 0.002 0.000 0.284 289 L C 0.073 177.008 176.870 0.107 0.000 1.023 289 L CA -1.115 53.758 54.840 0.055 0.000 0.810 289 L CB 2.021 44.116 42.059 0.059 0.000 1.231 289 L HN -0.063 nan 8.230 nan 0.000 0.423 290 V N 4.335 124.284 119.914 0.058 0.000 2.555 290 V HA 0.376 4.497 4.120 0.002 0.000 0.302 290 V C -2.147 173.919 176.094 -0.047 0.000 1.038 290 V CA -1.972 60.284 62.300 -0.073 0.000 0.887 290 V CB 2.304 33.854 31.823 -0.454 0.000 0.991 290 V HN 0.582 nan 8.190 nan 0.000 0.434 291 P HA 0.004 nan 4.420 nan 0.000 0.264 291 P C -0.510 176.584 177.300 -0.344 0.000 1.183 291 P CA 0.166 63.042 63.100 -0.373 0.000 0.763 291 P CB 0.296 31.859 31.700 -0.230 0.000 0.807 292 V N 5.688 125.325 119.914 -0.462 0.000 2.405 292 V HA 0.053 4.174 4.120 0.002 0.000 0.264 292 V C 0.798 176.606 176.094 -0.477 0.000 1.048 292 V CA -0.011 62.013 62.300 -0.460 0.000 0.966 292 V CB -0.426 31.048 31.823 -0.582 0.000 1.015 292 V HN 0.377 nan 8.190 nan 0.000 0.477 293 L N 5.405 126.324 121.223 -0.507 0.000 2.452 293 L HA 0.468 4.809 4.340 0.002 0.000 0.267 293 L C 0.892 177.600 176.870 -0.271 0.000 1.188 293 L CA 0.129 54.633 54.840 -0.561 0.000 0.821 293 L CB 1.135 42.417 42.059 -1.294 0.000 1.102 293 L HN 0.815 nan 8.230 nan 0.000 0.470 294 T N -2.216 112.263 114.554 -0.125 0.000 2.773 294 T HA 0.371 4.722 4.350 0.002 0.000 0.278 294 T C 1.049 175.817 174.700 0.113 0.000 1.011 294 T CA -0.138 61.982 62.100 0.034 0.000 1.014 294 T CB 1.261 70.113 68.868 -0.026 0.000 1.293 294 T HN 0.595 nan 8.240 nan 0.000 0.554 295 G N 0.003 108.840 108.800 0.062 0.000 2.450 295 G HA2 -0.164 3.797 3.960 0.002 0.000 0.220 295 G HA3 -0.164 3.797 3.960 0.002 0.000 0.220 295 G C 1.527 176.376 174.900 -0.085 0.000 1.130 295 G CA 0.208 45.320 45.100 0.019 0.000 0.760 295 G HN 0.678 nan 8.290 nan 0.000 0.557 296 R N 0.271 120.640 120.500 -0.218 0.000 2.193 296 R HA -0.034 4.307 4.340 0.002 0.000 0.229 296 R C 2.040 178.145 176.300 -0.325 0.000 1.110 296 R CA 1.213 57.060 56.100 -0.421 0.000 0.988 296 R CB -0.407 29.301 30.300 -0.988 0.000 0.871 296 R HN 0.503 nan 8.270 nan 0.000 0.458 297 N N 0.218 118.808 118.700 -0.182 0.000 2.333 297 N HA -0.063 4.678 4.740 0.002 0.000 0.178 297 N C 0.279 175.638 175.510 -0.253 0.000 1.018 297 N CA -0.001 52.935 53.050 -0.191 0.000 0.882 297 N CB 0.132 38.447 38.487 -0.286 0.000 0.984 297 N HN -0.026 nan 8.380 nan 0.000 0.434 298 L N 1.641 122.814 121.223 -0.084 0.000 2.360 298 L HA 0.193 4.534 4.340 0.002 0.000 0.276 298 L C -0.473 176.197 176.870 -0.333 0.000 1.121 298 L CA 0.291 55.051 54.840 -0.133 0.000 0.845 298 L CB 0.404 42.430 42.059 -0.055 0.000 1.143 298 L HN -0.078 nan 8.230 nan 0.000 0.452 299 K N 4.758 124.843 120.400 -0.525 0.000 2.395 299 K HA 0.561 4.882 4.320 0.002 0.000 0.245 299 K C -2.632 173.756 176.600 -0.354 0.000 1.017 299 K CA -2.217 53.723 56.287 -0.579 0.000 0.852 299 K CB 1.046 32.827 32.500 -1.199 0.000 1.311 299 K HN 0.218 nan 8.250 nan 0.000 0.452 300 P HA 0.102 nan 4.420 nan 0.000 0.268 300 P C 0.533 177.884 177.300 0.085 0.000 1.282 300 P CA 0.711 63.790 63.100 -0.036 0.000 0.880 300 P CB -0.034 31.671 31.700 0.008 0.000 0.971 301 G N 1.906 110.754 108.800 0.080 0.000 2.217 301 G HA2 -0.154 3.807 3.960 0.002 0.000 0.246 301 G HA3 -0.154 3.807 3.960 0.002 0.000 0.246 301 G C -0.328 174.760 174.900 0.314 0.000 0.990 301 G CA -0.092 45.123 45.100 0.193 0.000 0.627 301 G HN 0.581 nan 8.290 nan 0.000 0.522 302 W N -0.578 120.749 121.300 0.044 0.000 3.075 302 W HA 0.750 5.412 4.660 0.002 0.000 0.334 302 W C -1.198 175.315 176.519 -0.009 0.000 1.243 302 W CA -1.139 56.234 57.345 0.047 0.000 1.170 302 W CB 0.937 30.426 29.460 0.049 0.000 1.452 302 W HN 0.410 nan 8.180 nan 0.000 0.572 303 V N 1.967 121.899 119.914 0.030 0.000 2.555 303 V HA 0.159 4.280 4.120 0.002 0.000 0.302 303 V C -0.722 175.101 176.094 -0.452 0.000 1.038 303 V CA -0.290 61.764 62.300 -0.410 0.000 0.887 303 V CB 1.547 33.030 31.823 -0.566 0.000 0.991 303 V HN 0.496 nan 8.190 nan 0.000 0.434 304 D N 2.611 122.680 120.400 -0.552 0.000 2.380 304 D HA 0.255 4.896 4.640 0.002 0.000 0.230 304 D C 0.068 176.151 176.300 -0.361 0.000 1.154 304 D CA -0.062 53.813 54.000 -0.207 0.000 0.859 304 D CB 0.756 41.481 40.800 -0.124 0.000 1.045 304 D HN 0.478 nan 8.370 nan 0.000 0.495 305 Y N 1.863 122.108 120.300 -0.092 0.000 2.523 305 Y HA 0.084 4.635 4.550 0.001 0.000 0.279 305 Y C 1.923 177.822 175.900 -0.002 0.000 1.139 305 Y CA -0.005 57.955 58.100 -0.232 0.000 1.296 305 Y CB 0.296 38.493 38.460 -0.438 0.000 1.045 305 Y HN 0.382 nan 8.280 nan 0.000 0.538 306 E N 1.131 121.419 120.200 0.147 0.000 2.014 306 E HA -0.049 4.302 4.350 0.002 0.000 0.190 306 E C 0.430 177.062 176.600 0.054 0.000 0.980 306 E CA 0.644 57.123 56.400 0.131 0.000 0.807 306 E CB -0.328 29.447 29.700 0.124 0.000 0.770 306 E HN 0.298 nan 8.360 nan 0.000 0.451 307 K N 1.849 122.237 120.400 -0.020 0.000 2.382 307 K HA 0.098 4.419 4.320 0.002 0.000 0.275 307 K C 0.403 176.781 176.600 -0.370 0.000 1.009 307 K CA -0.049 56.129 56.287 -0.182 0.000 0.970 307 K CB 0.439 32.818 32.500 -0.203 0.000 0.934 307 K HN -0.030 nan 8.250 nan 0.000 0.479 308 N N 2.369 120.792 118.700 -0.463 0.000 2.479 308 N HA 0.098 4.839 4.740 0.002 0.000 0.261 308 N C -0.497 174.662 175.510 -0.584 0.000 0.979 308 N CA -0.277 52.453 53.050 -0.532 0.000 0.930 308 N CB 0.619 38.769 38.487 -0.562 0.000 1.172 308 N HN 0.627 nan 8.380 nan 0.000 0.499 309 H N 0.856 119.787 119.070 -0.232 0.000 2.652 309 H HA 0.094 4.651 4.556 0.001 0.000 0.274 309 H C 1.166 176.381 175.328 -0.189 0.000 1.021 309 H CA 0.216 56.166 56.048 -0.163 0.000 1.187 309 H CB 0.679 30.367 29.762 -0.124 0.000 1.505 309 H HN 0.565 nan 8.280 nan 0.000 0.530 310 S N -0.562 115.008 115.700 -0.217 0.000 2.517 310 S HA 0.167 4.638 4.470 0.002 0.000 0.214 310 S C 1.889 176.342 174.600 -0.245 0.000 0.991 310 S CA 0.427 58.483 58.200 -0.241 0.000 0.906 310 S CB 0.301 63.287 63.200 -0.356 0.000 0.789 310 S HN 0.451 nan 8.310 nan 0.000 0.513 311 G N 1.116 109.726 108.800 -0.317 0.000 2.180 311 G HA2 -0.247 3.714 3.960 0.002 0.000 0.263 311 G HA3 -0.247 3.714 3.960 0.002 0.000 0.263 311 G C -0.120 174.660 174.900 -0.201 0.000 0.989 311 G CA 0.853 45.837 45.100 -0.193 0.000 0.692 311 G HN 0.568 nan 8.290 nan 0.000 0.526 312 L N -1.058 119.866 121.223 -0.499 0.000 2.354 312 L HA 0.783 5.124 4.340 0.002 0.000 0.269 312 L C -0.013 176.567 176.870 -0.484 0.000 1.005 312 L CA -1.289 53.401 54.840 -0.250 0.000 0.819 312 L CB 1.618 43.576 42.059 -0.168 0.000 1.311 312 L HN 0.133 nan 8.230 nan 0.000 0.423 313 W N 3.880 125.167 121.300 -0.020 0.000 3.031 313 W HA 0.716 5.377 4.660 0.001 0.000 0.337 313 W C -0.413 176.108 176.519 0.003 0.000 1.187 313 W CA -0.652 56.675 57.345 -0.030 0.000 1.166 313 W CB 2.344 31.784 29.460 -0.032 0.000 1.437 313 W HN 0.434 nan 8.180 nan 0.000 0.551 314 M N 1.015 120.732 119.600 0.195 0.000 2.732 314 M HA 0.465 4.946 4.480 0.002 0.000 0.272 314 M C -3.098 173.231 176.300 0.047 0.000 1.203 314 M CA -2.001 53.373 55.300 0.123 0.000 0.841 314 M CB 2.357 35.028 32.600 0.118 0.000 1.685 314 M HN -0.147 nan 8.290 nan 0.000 0.492 315 P HA 0.164 nan 4.420 nan 0.000 0.270 315 P C -0.132 177.139 177.300 -0.050 0.000 1.242 315 P CA -0.046 63.049 63.100 -0.008 0.000 0.768 315 P CB 0.834 32.540 31.700 0.011 0.000 0.820 316 K N 4.470 124.799 120.400 -0.119 0.000 2.107 316 K HA -0.244 4.077 4.320 0.002 0.000 0.211 316 K C 1.555 178.110 176.600 -0.074 0.000 1.049 316 K CA 1.786 57.968 56.287 -0.176 0.000 0.927 316 K CB 0.015 32.348 32.500 -0.279 0.000 0.714 316 K HN 0.535 nan 8.250 nan 0.000 0.452 317 E N 0.127 120.304 120.200 -0.038 0.000 2.401 317 E HA -0.205 4.146 4.350 0.002 0.000 0.199 317 E C 1.258 177.861 176.600 0.005 0.000 1.023 317 E CA 0.965 57.363 56.400 -0.004 0.000 0.859 317 E CB -0.041 29.661 29.700 0.003 0.000 0.780 317 E HN 0.244 nan 8.360 nan 0.000 0.523 318 R N -0.166 120.333 120.500 -0.002 0.000 2.397 318 R HA 0.298 4.639 4.340 0.002 0.000 0.241 318 R C 1.898 178.176 176.300 -0.037 0.000 0.914 318 R CA 0.637 56.744 56.100 0.012 0.000 1.071 318 R CB 0.328 30.661 30.300 0.055 0.000 1.116 318 R HN 0.229 nan 8.270 nan 0.000 0.524 319 A N 2.309 125.100 122.820 -0.048 0.000 2.019 319 A HA -0.208 4.113 4.320 0.002 0.000 0.219 319 A C 1.961 179.555 177.584 0.016 0.000 1.164 319 A CA 1.446 53.441 52.037 -0.071 0.000 0.644 319 A CB -0.271 18.678 19.000 -0.085 0.000 0.805 319 A HN 0.345 nan 8.150 nan 0.000 0.449 320 K N -0.144 120.269 120.400 0.021 0.000 2.515 320 K HA -0.076 4.245 4.320 0.002 0.000 0.196 320 K C 1.190 177.734 176.600 -0.094 0.000 1.038 320 K CA 1.433 57.711 56.287 -0.014 0.000 0.967 320 K CB -0.146 32.354 32.500 0.000 0.000 0.780 320 K HN 0.586 nan 8.250 nan 0.000 0.483 321 E N 1.100 121.237 120.200 -0.105 0.000 2.122 321 E HA -0.023 4.328 4.350 0.002 0.000 0.190 321 E C 1.921 178.402 176.600 -0.198 0.000 0.977 321 E CA 0.510 56.846 56.400 -0.106 0.000 0.820 321 E CB -0.046 29.658 29.700 0.005 0.000 0.770 321 E HN 0.226 nan 8.360 nan 0.000 0.462 322 L N 0.258 121.283 121.223 -0.330 0.000 1.994 322 L HA -0.096 4.245 4.340 0.002 0.000 0.208 322 L C 0.941 177.611 176.870 -0.334 0.000 1.071 322 L CA 1.025 55.638 54.840 -0.379 0.000 0.745 322 L CB 0.087 41.784 42.059 -0.604 0.000 0.892 322 L HN -0.077 nan 8.230 nan 0.000 0.431 323 R N -0.626 119.604 120.500 -0.449 0.000 2.575 323 R HA 0.140 4.481 4.340 0.002 0.000 0.293 323 R C 0.001 175.816 176.300 -0.808 0.000 0.983 323 R CA -0.650 54.897 56.100 -0.922 0.000 0.887 323 R CB 1.445 30.502 30.300 -2.073 0.000 1.184 323 R HN -0.125 nan 8.270 nan 0.000 0.445 324 D N 1.499 121.565 120.400 -0.556 0.000 2.191 324 D HA -0.218 4.423 4.640 0.002 0.000 0.190 324 D C 1.431 177.559 176.300 -0.287 0.000 1.007 324 D CA 1.891 55.711 54.000 -0.299 0.000 0.865 324 D CB 0.055 40.774 40.800 -0.134 0.000 0.929 324 D HN 0.572 nan 8.370 nan 0.000 0.447 325 F N -2.113 117.641 119.950 -0.326 0.000 2.797 325 F HA 0.141 4.669 4.527 0.002 0.000 0.302 325 F C 1.358 176.979 175.800 -0.298 0.000 1.130 325 F CA -0.155 57.637 58.000 -0.347 0.000 1.387 325 F CB -0.959 37.767 39.000 -0.456 0.000 1.107 325 F HN -0.115 nan 8.300 nan 0.000 0.577 326 Y N 1.259 121.408 120.300 -0.252 0.000 2.616 326 Y HA 0.224 4.775 4.550 0.002 0.000 0.296 326 Y C 2.403 178.352 175.900 0.083 0.000 1.154 326 Y CA -0.181 57.921 58.100 0.003 0.000 1.325 326 Y CB -1.101 37.318 38.460 -0.068 0.000 1.007 326 Y HN 0.289 nan 8.280 nan 0.000 0.542 327 A N -0.331 122.581 122.820 0.153 0.000 2.066 327 A HA 0.015 4.336 4.320 0.002 0.000 0.218 327 A C 1.247 178.930 177.584 0.165 0.000 1.157 327 A CA 1.405 53.519 52.037 0.128 0.000 0.670 327 A CB -0.677 18.363 19.000 0.066 0.000 0.804 327 A HN 0.307 nan 8.150 nan 0.000 0.453 328 T N -3.656 111.020 114.554 0.204 0.000 2.906 328 T HA 0.592 4.943 4.350 0.002 0.000 0.295 328 T C -3.389 171.483 174.700 0.286 0.000 1.061 328 T CA -2.326 59.905 62.100 0.219 0.000 1.000 328 T CB 1.841 70.822 68.868 0.187 0.000 1.103 328 T HN -0.125 nan 8.240 nan 0.000 0.486 329 P HA 0.193 nan 4.420 nan 0.000 0.265 329 P C -0.428 176.687 177.300 -0.309 0.000 1.187 329 P CA 0.325 63.419 63.100 -0.011 0.000 0.766 329 P CB 0.088 31.913 31.700 0.209 0.000 0.820 330 H N 0.708 119.193 119.070 -0.975 0.000 2.967 330 H HA 0.357 4.915 4.556 0.002 0.000 0.318 330 H C -1.548 173.257 175.328 -0.871 0.000 1.375 330 H CA -1.173 54.305 56.048 -0.950 0.000 1.132 330 H CB 0.251 29.880 29.762 -0.221 0.000 1.848 330 H HN 0.186 nan 8.280 nan 0.000 0.524 331 L N 1.757 122.782 121.223 -0.329 0.000 2.367 331 L HA 0.364 4.705 4.340 0.002 0.000 0.275 331 L C -0.778 175.927 176.870 -0.276 0.000 1.129 331 L CA -0.078 54.687 54.840 -0.124 0.000 0.839 331 L CB 0.516 42.609 42.059 0.057 0.000 1.133 331 L HN 0.454 nan 8.230 nan 0.000 0.453 332 V N 5.739 125.417 119.914 -0.394 0.000 2.555 332 V HA 0.619 4.740 4.120 0.002 0.000 0.302 332 V C -0.462 175.383 176.094 -0.415 0.000 1.038 332 V CA -0.706 61.232 62.300 -0.603 0.000 0.887 332 V CB 1.846 33.061 31.823 -1.013 0.000 0.991 332 V HN 0.540 nan 8.190 nan 0.000 0.434 333 V N 2.750 122.449 119.914 -0.358 0.000 2.656 333 V HA 0.765 4.887 4.120 0.002 0.000 0.307 333 V C 0.403 176.466 176.094 -0.052 0.000 1.051 333 V CA -0.825 61.373 62.300 -0.170 0.000 0.893 333 V CB 1.839 33.589 31.823 -0.122 0.000 0.999 333 V HN 1.037 nan 8.190 nan 0.000 0.426 334 A N 1.459 124.262 122.820 -0.029 0.000 2.445 334 A HA 0.399 4.720 4.320 0.002 0.000 0.242 334 A C 0.600 178.343 177.584 0.264 0.000 1.075 334 A CA 0.387 52.445 52.037 0.035 0.000 0.777 334 A CB -0.014 18.977 19.000 -0.015 0.000 1.013 334 A HN 1.131 nan 8.150 nan 0.000 0.493 335 H N 0.694 119.850 119.070 0.143 0.000 2.545 335 H HA 0.170 4.727 4.556 0.002 0.000 0.283 335 H C 0.391 175.922 175.328 0.338 0.000 0.997 335 H CA 1.676 57.895 56.048 0.284 0.000 1.269 335 H CB 0.638 30.493 29.762 0.155 0.000 1.451 335 H HN 0.481 nan 8.280 nan 0.000 0.508 336 T N 1.312 115.935 114.554 0.115 0.000 3.438 336 T HA 0.289 4.640 4.350 0.002 0.000 0.244 336 T C 0.113 174.775 174.700 -0.062 0.000 1.269 336 T CA -0.434 61.657 62.100 -0.015 0.000 1.371 336 T CB 0.078 68.963 68.868 0.029 0.000 1.002 336 T HN 0.230 nan 8.240 nan 0.000 0.637 337 K N 1.491 121.859 120.400 -0.054 0.000 2.537 337 K HA 0.476 4.797 4.320 0.002 0.000 0.206 337 K C 1.075 177.628 176.600 -0.079 0.000 1.041 337 K CA -0.499 55.747 56.287 -0.068 0.000 1.090 337 K CB 1.033 33.500 32.500 -0.055 0.000 0.833 337 K HN 0.575 nan 8.250 nan 0.000 0.493 338 G N 1.404 110.138 108.800 -0.110 0.000 2.681 338 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 338 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 338 G C -0.087 174.774 174.900 -0.066 0.000 1.353 338 G CA -0.487 44.551 45.100 -0.103 0.000 0.872 338 G HN 0.175 nan 8.290 nan 0.000 0.557 339 T N -0.526 113.991 114.554 -0.061 0.000 3.474 339 T HA 0.600 4.952 4.350 0.002 0.000 0.270 339 T C 0.426 175.100 174.700 -0.042 0.000 1.079 339 T CA 0.382 62.455 62.100 -0.045 0.000 1.110 339 T CB 0.035 68.869 68.868 -0.056 0.000 1.087 339 T HN 0.729 nan 8.240 nan 0.000 0.784 340 R N 0.929 121.409 120.500 -0.034 0.000 2.707 340 R HA 0.575 4.916 4.340 0.002 0.000 0.272 340 R C -1.485 174.791 176.300 -0.040 0.000 1.011 340 R CA -0.918 55.156 56.100 -0.043 0.000 0.893 340 R CB 2.328 32.598 30.300 -0.050 0.000 1.233 340 R HN 0.303 nan 8.270 nan 0.000 0.464 341 V N 2.859 122.736 119.914 -0.062 0.000 2.257 341 V HA 0.290 4.411 4.120 0.002 0.000 0.269 341 V C -0.587 175.457 176.094 -0.084 0.000 1.040 341 V CA -0.649 61.605 62.300 -0.076 0.000 0.813 341 V CB 1.267 33.027 31.823 -0.104 0.000 1.065 341 V HN 0.403 nan 8.190 nan 0.000 0.457 342 V N 4.399 124.271 119.914 -0.071 0.000 2.333 342 V HA 0.802 4.923 4.120 0.002 0.000 0.274 342 V C 0.456 176.492 176.094 -0.096 0.000 1.028 342 V CA -0.208 62.043 62.300 -0.081 0.000 0.851 342 V CB 1.324 33.096 31.823 -0.084 0.000 1.000 342 V HN 0.870 nan 8.190 nan 0.000 0.456 343 A N 4.427 127.196 122.820 -0.086 0.000 2.386 343 A HA 1.012 5.333 4.320 0.002 0.000 0.311 343 A C -0.342 177.215 177.584 -0.045 0.000 1.068 343 A CA -0.279 51.706 52.037 -0.087 0.000 0.743 343 A CB 1.881 20.841 19.000 -0.067 0.000 1.258 343 A HN 1.299 nan 8.150 nan 0.000 0.429 344 A N 1.335 124.119 122.820 -0.059 0.000 2.539 344 A HA 0.665 4.986 4.320 0.002 0.000 0.296 344 A C -1.179 176.460 177.584 0.091 0.000 1.073 344 A CA -0.377 51.682 52.037 0.038 0.000 0.700 344 A CB 0.998 19.998 19.000 -0.001 0.000 1.296 344 A HN 1.234 nan 8.150 nan 0.000 0.405 345 W N 2.893 124.211 121.300 0.029 0.000 2.387 345 W HA 0.306 4.967 4.660 0.001 0.000 0.310 345 W C -1.059 175.526 176.519 0.110 0.000 1.181 345 W CA 0.078 57.456 57.345 0.055 0.000 1.333 345 W CB 1.033 30.554 29.460 0.102 0.000 1.286 345 W HN 0.788 nan 8.180 nan 0.000 0.455 346 D N 4.630 124.856 120.400 -0.291 0.000 2.435 346 D HA -0.065 4.576 4.640 0.002 0.000 0.230 346 D C 1.486 177.735 176.300 -0.086 0.000 1.215 346 D CA 0.219 54.207 54.000 -0.020 0.000 0.947 346 D CB 0.544 41.386 40.800 0.070 0.000 1.048 346 D HN 0.598 nan 8.370 nan 0.000 0.512 347 E N 2.658 122.987 120.200 0.216 0.000 2.274 347 E HA -0.136 4.215 4.350 0.002 0.000 0.194 347 E C 1.187 177.894 176.600 0.178 0.000 0.996 347 E CA 0.576 57.154 56.400 0.297 0.000 0.840 347 E CB 0.112 30.046 29.700 0.391 0.000 0.772 347 E HN 0.361 nan 8.360 nan 0.000 0.491 348 R N 0.333 120.894 120.500 0.101 0.000 2.254 348 R HA 0.277 4.618 4.340 0.002 0.000 0.195 348 R C 0.447 176.901 176.300 0.257 0.000 0.957 348 R CA 0.487 56.625 56.100 0.063 0.000 1.024 348 R CB 0.305 30.425 30.300 -0.301 0.000 0.952 348 R HN 0.198 nan 8.270 nan 0.000 0.484 349 A N 1.051 124.059 122.820 0.314 0.000 2.546 349 A HA -0.219 4.102 4.320 0.002 0.000 0.295 349 A C -0.652 177.193 177.584 0.436 0.000 1.455 349 A CA 0.394 52.661 52.037 0.384 0.000 0.730 349 A CB -2.129 17.049 19.000 0.297 0.000 1.111 349 A HN 0.306 nan 8.150 nan 0.000 0.411 350 Y N 0.257 120.680 120.300 0.205 0.000 2.298 350 Y HA 0.504 5.056 4.550 0.003 0.000 0.329 350 Y C -1.524 174.290 175.900 -0.144 0.000 1.293 350 Y CA -1.595 56.504 58.100 -0.002 0.000 1.388 350 Y CB 0.482 38.875 38.460 -0.111 0.000 1.309 350 Y HN 0.390 nan 8.280 nan 0.000 0.544 351 P HA 0.001 nan 4.420 nan 0.000 0.276 351 P C -1.326 175.691 177.300 -0.472 0.000 1.235 351 P CA -0.017 62.792 63.100 -0.485 0.000 0.772 351 P CB 0.386 31.967 31.700 -0.198 0.000 0.871 352 W N 2.674 123.640 121.300 -0.557 0.000 2.632 352 W HA 0.481 5.141 4.660 0.001 0.000 0.328 352 W C 1.598 178.036 176.519 -0.134 0.000 1.044 352 W CA -0.530 56.714 57.345 -0.168 0.000 1.225 352 W CB 1.873 31.444 29.460 0.186 0.000 1.396 352 W HN 0.349 nan 8.180 nan 0.000 0.499 353 R N 0.419 120.889 120.500 -0.049 0.000 2.223 353 R HA 0.084 4.425 4.340 0.002 0.000 0.198 353 R C 0.072 176.440 176.300 0.113 0.000 0.984 353 R CA 0.847 56.862 56.100 -0.142 0.000 1.018 353 R CB 0.477 30.530 30.300 -0.411 0.000 0.945 353 R HN 0.401 nan 8.270 nan 0.000 0.479 354 E N 0.432 120.731 120.200 0.165 0.000 2.370 354 E HA 0.265 4.616 4.350 0.002 0.000 0.259 354 E C -0.545 175.878 176.600 -0.295 0.000 0.947 354 E CA -0.661 55.743 56.400 0.007 0.000 0.809 354 E CB 1.074 30.825 29.700 0.085 0.000 1.300 354 E HN 0.017 nan 8.360 nan 0.000 0.419 355 E N -0.686 119.038 120.200 -0.794 0.000 8.933 355 E HA -0.186 4.165 4.350 0.002 0.000 0.476 355 E C -0.877 174.904 176.600 -1.366 0.000 1.294 355 E CA 0.390 56.237 56.400 -0.921 0.000 2.268 355 E CB -1.068 28.229 29.700 -0.672 0.000 1.014 355 E HN 0.335 nan 8.360 nan 0.000 0.263 356 F N 1.236 120.756 119.950 -0.717 0.000 2.418 356 F HA 0.233 4.760 4.527 0.001 0.000 0.341 356 F C 1.390 176.699 175.800 -0.817 0.000 1.120 356 F CA 0.466 58.158 58.000 -0.513 0.000 1.232 356 F CB 0.585 39.449 39.000 -0.228 0.000 1.175 356 F HN 0.142 nan 8.300 nan 0.000 0.569 357 H N 3.936 122.906 119.070 -0.168 0.000 2.658 357 H HA 0.430 4.988 4.556 0.002 0.000 0.337 357 H C -1.202 173.953 175.328 -0.288 0.000 1.009 357 H CA -0.777 55.113 56.048 -0.264 0.000 1.231 357 H CB 1.819 31.283 29.762 -0.498 0.000 1.508 357 H HN 0.342 nan 8.280 nan 0.000 0.517 358 L N 4.468 125.654 121.223 -0.062 0.000 2.305 358 L HA 0.249 4.590 4.340 0.002 0.000 0.284 358 L C -0.723 176.285 176.870 0.230 0.000 1.013 358 L CA -0.442 54.390 54.840 -0.013 0.000 0.819 358 L CB 1.343 43.192 42.059 -0.350 0.000 1.227 358 L HN 0.350 nan 8.230 nan 0.000 0.417 359 L N 5.513 126.913 121.223 0.295 0.000 2.349 359 L HA 0.543 4.884 4.340 0.002 0.000 0.278 359 L C -2.191 174.820 176.870 0.236 0.000 0.996 359 L CA -2.061 52.938 54.840 0.264 0.000 0.825 359 L CB 1.413 43.538 42.059 0.112 0.000 1.243 359 L HN 0.316 nan 8.230 nan 0.000 0.412 360 P HA 0.038 nan 4.420 nan 0.000 0.265 360 P C -0.178 176.992 177.300 -0.216 0.000 1.187 360 P CA 0.092 62.974 63.100 -0.363 0.000 0.766 360 P CB 1.106 32.686 31.700 -0.199 0.000 0.820 361 K N 1.111 121.275 120.400 -0.393 0.000 2.117 361 K HA 0.140 4.461 4.320 0.002 0.000 0.240 361 K C 0.386 176.913 176.600 -0.122 0.000 1.031 361 K CA -0.552 55.559 56.287 -0.294 0.000 0.909 361 K CB 0.229 32.474 32.500 -0.424 0.000 1.097 361 K HN 0.370 nan 8.250 nan 0.000 0.492 362 E N 0.107 120.288 120.200 -0.030 0.000 2.406 362 E HA 0.048 4.399 4.350 0.002 0.000 0.258 362 E C 0.445 177.016 176.600 -0.049 0.000 1.043 362 E CA 1.265 57.658 56.400 -0.012 0.000 0.929 362 E CB -0.234 29.479 29.700 0.022 0.000 0.969 362 E HN 0.684 nan 8.360 nan 0.000 0.462 363 G N 2.824 111.590 108.800 -0.056 0.000 2.176 363 G HA2 -0.225 3.736 3.960 0.002 0.000 0.232 363 G HA3 -0.225 3.736 3.960 0.002 0.000 0.232 363 G C -0.125 174.695 174.900 -0.133 0.000 0.986 363 G CA -0.003 45.055 45.100 -0.070 0.000 0.643 363 G HN 0.524 nan 8.290 nan 0.000 0.522 364 V N 1.372 121.187 119.914 -0.165 0.000 2.383 364 V HA 0.629 4.750 4.120 0.002 0.000 0.275 364 V C 0.640 176.601 176.094 -0.220 0.000 1.036 364 V CA -0.461 61.707 62.300 -0.220 0.000 0.889 364 V CB 1.268 32.897 31.823 -0.323 0.000 0.985 364 V HN 0.353 nan 8.190 nan 0.000 0.459 365 R N 4.691 125.001 120.500 -0.317 0.000 2.494 365 R HA 0.667 5.008 4.340 0.002 0.000 0.305 365 R C -1.308 174.987 176.300 -0.009 0.000 0.959 365 R CA -0.807 55.181 56.100 -0.187 0.000 0.864 365 R CB 1.634 31.794 30.300 -0.234 0.000 1.159 365 R HN 0.428 nan 8.270 nan 0.000 0.446 366 L N 1.458 122.729 121.223 0.081 0.000 2.344 366 L HA 0.373 4.714 4.340 0.002 0.000 0.272 366 L C -0.020 176.897 176.870 0.078 0.000 1.035 366 L CA -0.622 54.304 54.840 0.144 0.000 0.807 366 L CB 1.073 43.259 42.059 0.211 0.000 1.237 366 L HN 0.549 nan 8.230 nan 0.000 0.442 367 D N 2.046 122.494 120.400 0.080 0.000 2.477 367 D HA 0.352 4.993 4.640 0.002 0.000 0.239 367 D C -1.883 174.390 176.300 -0.045 0.000 1.102 367 D CA -1.942 52.055 54.000 -0.004 0.000 0.901 367 D CB 1.652 42.465 40.800 0.022 0.000 1.026 367 D HN 0.123 nan 8.370 nan 0.000 0.515 368 P HA -0.205 nan 4.420 nan 0.000 0.215 368 P C 1.359 178.605 177.300 -0.091 0.000 1.163 368 P CA 1.570 64.461 63.100 -0.349 0.000 0.894 368 P CB 0.115 31.121 31.700 -1.157 0.000 0.791 369 S N -1.876 113.769 115.700 -0.092 0.000 2.423 369 S HA -0.078 4.393 4.470 0.002 0.000 0.231 369 S C 2.032 176.679 174.600 0.078 0.000 1.014 369 S CA 1.399 59.608 58.200 0.015 0.000 0.965 369 S CB -1.296 61.907 63.200 0.006 0.000 0.785 369 S HN 0.031 nan 8.310 nan 0.000 0.495 370 S N 1.829 117.580 115.700 0.085 0.000 2.345 370 S HA 0.094 4.565 4.470 0.002 0.000 0.219 370 S C 1.726 176.467 174.600 0.235 0.000 1.031 370 S CA 1.055 59.345 58.200 0.151 0.000 0.984 370 S CB -0.579 62.698 63.200 0.128 0.000 0.874 370 S HN 0.420 nan 8.310 nan 0.000 0.451 371 L N 2.025 123.388 121.223 0.233 0.000 2.017 371 L HA -0.015 4.326 4.340 0.002 0.000 0.208 371 L C 2.201 179.225 176.870 0.256 0.000 1.073 371 L CA 1.522 56.546 54.840 0.307 0.000 0.745 371 L CB -0.806 41.436 42.059 0.305 0.000 0.894 371 L HN 0.112 nan 8.230 nan 0.000 0.432 372 V N -0.285 119.742 119.914 0.189 0.000 2.287 372 V HA -0.316 3.805 4.120 0.002 0.000 0.248 372 V C 2.621 178.785 176.094 0.117 0.000 1.053 372 V CA 1.895 64.282 62.300 0.146 0.000 1.027 372 V CB -0.681 31.238 31.823 0.161 0.000 0.646 372 V HN 0.542 nan 8.190 nan 0.000 0.447 373 Q N -1.422 118.462 119.800 0.140 0.000 2.245 373 Q HA -0.149 4.193 4.340 0.002 0.000 0.201 373 Q C 1.910 177.981 176.000 0.119 0.000 0.955 373 Q CA 1.243 57.114 55.803 0.114 0.000 0.870 373 Q CB -0.494 28.314 28.738 0.117 0.000 0.945 373 Q HN 0.882 nan 8.270 nan 0.000 0.461 374 W N 1.223 122.515 121.300 -0.014 0.000 2.358 374 W HA -0.157 4.504 4.660 0.002 0.000 0.303 374 W C 1.311 177.776 176.519 -0.090 0.000 1.208 374 W CA 0.875 58.155 57.345 -0.109 0.000 1.274 374 W CB -0.168 29.221 29.460 -0.118 0.000 1.138 374 W HN 0.113 nan 8.180 nan 0.000 0.515 375 L N 1.122 122.237 121.223 -0.180 0.000 2.093 375 L HA -0.230 4.111 4.340 0.002 0.000 0.208 375 L C 2.022 178.732 176.870 -0.266 0.000 1.085 375 L CA 1.208 55.872 54.840 -0.293 0.000 0.755 375 L CB -1.022 40.980 42.059 -0.096 0.000 0.904 375 L HN -0.059 nan 8.230 nan 0.000 0.435 376 N N 0.035 118.643 118.700 -0.154 0.000 2.521 376 N HA -0.035 4.706 4.740 0.002 0.000 0.188 376 N C 0.759 176.182 175.510 -0.146 0.000 1.146 376 N CA 0.343 53.323 53.050 -0.117 0.000 0.893 376 N CB -0.074 38.390 38.487 -0.040 0.000 0.975 376 N HN 0.314 nan 8.380 nan 0.000 0.451 377 S N 0.313 115.870 115.700 -0.239 0.000 2.579 377 S HA 0.116 4.587 4.470 0.002 0.000 0.275 377 S C 1.172 175.638 174.600 -0.223 0.000 1.345 377 S CA -0.398 57.666 58.200 -0.225 0.000 1.031 377 S CB 1.621 64.638 63.200 -0.304 0.000 0.892 377 S HN -0.025 nan 8.310 nan 0.000 0.529 378 E N 1.503 121.617 120.200 -0.143 0.000 2.268 378 E HA -0.061 4.290 4.350 0.002 0.000 0.195 378 E C 2.193 178.718 176.600 -0.125 0.000 0.995 378 E CA 1.239 57.573 56.400 -0.110 0.000 0.836 378 E CB -0.777 28.886 29.700 -0.062 0.000 0.763 378 E HN 0.812 nan 8.360 nan 0.000 0.491 379 A N 0.575 123.291 122.820 -0.174 0.000 1.898 379 A HA -0.159 4.162 4.320 0.002 0.000 0.216 379 A C 2.161 179.618 177.584 -0.211 0.000 1.181 379 A CA 1.549 53.488 52.037 -0.164 0.000 0.620 379 A CB -0.328 18.575 19.000 -0.161 0.000 0.819 379 A HN 0.197 nan 8.150 nan 0.000 0.442 380 M N -0.482 118.883 119.600 -0.391 0.000 2.132 380 M HA -0.123 4.358 4.480 0.002 0.000 0.263 380 M C 2.010 178.231 176.300 -0.130 0.000 1.065 380 M CA 1.544 56.644 55.300 -0.332 0.000 1.122 380 M CB -0.503 31.766 32.600 -0.552 0.000 1.365 380 M HN 0.372 nan 8.290 nan 0.000 0.411 381 Q N 0.033 119.751 119.800 -0.138 0.000 2.084 381 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 381 Q C 2.178 178.143 176.000 -0.058 0.000 0.978 381 Q CA 1.696 57.447 55.803 -0.086 0.000 0.844 381 Q CB -0.804 27.883 28.738 -0.085 0.000 0.898 381 Q HN 0.609 nan 8.270 nan 0.000 0.426 382 K N -0.262 120.108 120.400 -0.051 0.000 2.057 382 K HA -0.206 4.115 4.320 0.002 0.000 0.206 382 K C 2.102 178.697 176.600 -0.008 0.000 1.050 382 K CA 1.273 57.541 56.287 -0.033 0.000 0.935 382 K CB -0.125 32.363 32.500 -0.021 0.000 0.715 382 K HN 0.202 nan 8.250 nan 0.000 0.439 383 H N 0.525 119.546 119.070 -0.081 0.000 2.290 383 H HA -0.138 4.419 4.556 0.001 0.000 0.298 383 H C 1.803 177.091 175.328 -0.066 0.000 1.087 383 H CA 2.672 58.684 56.048 -0.061 0.000 1.291 383 H CB -0.306 29.424 29.762 -0.054 0.000 1.369 383 H HN 0.105 nan 8.280 nan 0.000 0.492 384 V N -1.191 118.685 119.914 -0.065 0.000 2.427 384 V HA -0.101 4.020 4.120 0.002 0.000 0.248 384 V C 2.521 178.564 176.094 -0.085 0.000 1.051 384 V CA 1.947 64.227 62.300 -0.035 0.000 1.048 384 V CB -0.596 31.283 31.823 0.093 0.000 0.666 384 V HN 0.290 nan 8.190 nan 0.000 0.456 385 R N 0.538 120.970 120.500 -0.113 0.000 2.115 385 R HA -0.094 4.248 4.340 0.002 0.000 0.230 385 R C 2.315 178.467 176.300 -0.247 0.000 1.111 385 R CA 1.989 57.993 56.100 -0.161 0.000 0.976 385 R CB -0.776 29.448 30.300 -0.125 0.000 0.870 385 R HN 0.676 nan 8.270 nan 0.000 0.445 386 T N 1.511 115.927 114.554 -0.230 0.000 2.701 386 T HA -0.069 4.282 4.350 0.002 0.000 0.263 386 T C 1.985 176.488 174.700 -0.329 0.000 1.040 386 T CA 1.010 62.968 62.100 -0.236 0.000 1.147 386 T CB -0.157 68.639 68.868 -0.119 0.000 0.865 386 T HN 0.137 nan 8.240 nan 0.000 0.426 387 L N -0.593 120.343 121.223 -0.478 0.000 1.994 387 L HA -0.091 4.250 4.340 0.002 0.000 0.208 387 L C 1.934 178.365 176.870 -0.730 0.000 1.071 387 L CA 1.591 55.992 54.840 -0.732 0.000 0.745 387 L CB -0.353 40.894 42.059 -1.353 0.000 0.892 387 L HN 0.349 nan 8.230 nan 0.000 0.431 388 Y N -1.976 118.099 120.300 -0.375 0.000 2.481 388 Y HA 0.239 4.790 4.550 0.001 0.000 0.247 388 Y C 1.370 176.576 175.900 -1.157 0.000 1.151 388 Y CA -0.892 56.813 58.100 -0.659 0.000 1.238 388 Y CB -0.028 38.257 38.460 -0.292 0.000 1.179 388 Y HN 0.007 nan 8.280 nan 0.000 0.524 389 R N 0.887 120.964 120.500 -0.704 0.000 3.731 389 R HA -0.297 4.044 4.340 0.002 0.000 0.488 389 R C 0.092 176.157 176.300 -0.392 0.000 0.241 389 R CA 2.149 57.884 56.100 -0.609 0.000 1.531 389 R CB -1.419 28.394 30.300 -0.812 0.000 0.923 389 R HN 0.459 nan 8.270 nan 0.000 0.596 390 D N -0.083 120.148 120.400 -0.281 0.000 2.623 390 D HA 0.127 4.768 4.640 0.002 0.000 0.252 390 D C 0.945 177.311 176.300 0.110 0.000 1.294 390 D CA -0.212 53.755 54.000 -0.055 0.000 0.824 390 D CB -0.119 40.696 40.800 0.026 0.000 1.070 390 D HN 0.185 nan 8.370 nan 0.000 0.487 391 F N 1.635 121.642 119.950 0.095 0.000 2.087 391 F HA -0.085 4.443 4.527 0.003 0.000 0.299 391 F C 1.498 177.321 175.800 0.039 0.000 1.100 391 F CA 0.565 58.608 58.000 0.071 0.000 1.226 391 F CB -0.918 38.110 39.000 0.046 0.000 0.983 391 F HN 0.037 nan 8.300 nan 0.000 0.479 392 V N -3.579 116.467 119.914 0.221 0.000 2.876 392 V HA 0.474 4.595 4.120 0.002 0.000 0.312 392 V C -2.420 173.685 176.094 0.018 0.000 1.085 392 V CA -1.931 60.451 62.300 0.136 0.000 0.945 392 V CB 1.995 33.940 31.823 0.204 0.000 1.017 392 V HN -0.152 nan 8.190 nan 0.000 0.428 393 P HA 0.295 nan 4.420 nan 0.000 0.243 393 P C -0.419 176.603 177.300 -0.463 0.000 1.668 393 P CA 0.503 63.452 63.100 -0.252 0.000 0.898 393 P CB -0.612 30.919 31.700 -0.282 0.000 1.637 394 H N -1.155 117.863 119.070 -0.087 0.000 2.928 394 H HA 0.489 5.046 4.556 0.002 0.000 0.371 394 H C -0.866 174.427 175.328 -0.059 0.000 1.186 394 H CA -1.044 54.914 56.048 -0.150 0.000 1.134 394 H CB 1.653 31.275 29.762 -0.232 0.000 1.824 394 H HN -0.095 nan 8.280 nan 0.000 0.554 395 L N 2.299 123.620 121.223 0.164 0.000 2.264 395 L HA 0.360 4.702 4.340 0.002 0.000 0.289 395 L C 0.158 177.219 176.870 0.317 0.000 1.044 395 L CA -0.072 54.851 54.840 0.138 0.000 0.807 395 L CB 0.631 42.755 42.059 0.109 0.000 1.192 395 L HN 0.840 nan 8.230 nan 0.000 0.425 396 T N 1.480 116.104 114.554 0.117 0.000 2.936 396 T HA 0.270 4.621 4.350 0.002 0.000 0.282 396 T C 0.971 175.624 174.700 -0.079 0.000 1.003 396 T CA -0.620 61.593 62.100 0.188 0.000 1.005 396 T CB 0.959 69.879 68.868 0.087 0.000 1.097 396 T HN 0.549 nan 8.240 nan 0.000 0.532 397 L N 0.662 121.876 121.223 -0.014 0.000 2.046 397 L HA 0.075 4.416 4.340 0.002 0.000 0.208 397 L C 2.572 179.345 176.870 -0.162 0.000 1.077 397 L CA 1.708 56.420 54.840 -0.212 0.000 0.747 397 L CB -1.051 41.036 42.059 0.047 0.000 0.896 397 L HN 0.564 nan 8.230 nan 0.000 0.432 398 R N -0.669 119.784 120.500 -0.079 0.000 2.096 398 R HA -0.093 4.248 4.340 0.002 0.000 0.235 398 R C 2.147 178.391 176.300 -0.093 0.000 1.127 398 R CA 1.869 57.936 56.100 -0.055 0.000 0.968 398 R CB -0.866 29.425 30.300 -0.016 0.000 0.861 398 R HN 0.464 nan 8.270 nan 0.000 0.440 399 M N -0.619 118.851 119.600 -0.216 0.000 2.098 399 M HA -0.083 4.398 4.480 0.002 0.000 0.262 399 M C 2.012 178.234 176.300 -0.131 0.000 1.072 399 M CA 1.153 56.281 55.300 -0.286 0.000 1.133 399 M CB -0.459 31.797 32.600 -0.575 0.000 1.344 399 M HN 0.036 nan 8.290 nan 0.000 0.414 400 L N 1.579 122.664 121.223 -0.229 0.000 2.012 400 L HA -0.224 4.118 4.340 0.002 0.000 0.210 400 L C 2.447 179.218 176.870 -0.164 0.000 1.073 400 L CA 2.153 56.837 54.840 -0.260 0.000 0.748 400 L CB -0.732 40.990 42.059 -0.561 0.000 0.891 400 L HN 0.455 nan 8.230 nan 0.000 0.431 401 E N -1.134 118.979 120.200 -0.145 0.000 2.409 401 E HA -0.212 4.140 4.350 0.002 0.000 0.198 401 E C 1.760 178.360 176.600 -0.001 0.000 1.024 401 E CA 0.854 57.214 56.400 -0.068 0.000 0.861 401 E CB -0.249 29.420 29.700 -0.051 0.000 0.788 401 E HN 0.530 nan 8.360 nan 0.000 0.521 402 R N 0.531 121.050 120.500 0.030 0.000 2.362 402 R HA 0.283 4.624 4.340 0.002 0.000 0.227 402 R C 0.225 176.613 176.300 0.146 0.000 0.905 402 R CA -0.268 55.891 56.100 0.098 0.000 1.067 402 R CB 0.300 30.686 30.300 0.142 0.000 1.078 402 R HN 0.158 nan 8.270 nan 0.000 0.516 403 L N 3.509 124.800 121.223 0.115 0.000 2.499 403 L HA 0.121 4.462 4.340 0.002 0.000 0.273 403 L C -2.178 174.784 176.870 0.154 0.000 1.195 403 L CA -1.634 53.294 54.840 0.146 0.000 0.882 403 L CB 0.051 42.157 42.059 0.079 0.000 1.133 403 L HN -0.256 nan 8.230 nan 0.000 0.483 404 P HA 0.303 nan 4.420 nan 0.000 0.285 404 P C -0.990 176.518 177.300 0.346 0.000 1.259 404 P CA -0.322 62.897 63.100 0.198 0.000 0.794 404 P CB 1.607 33.387 31.700 0.134 0.000 0.940 405 V N 4.226 124.303 119.914 0.271 0.000 2.789 405 V HA 0.510 4.631 4.120 0.002 0.000 0.311 405 V C 0.191 176.478 176.094 0.322 0.000 1.073 405 V CA -0.768 61.706 62.300 0.291 0.000 0.921 405 V CB 2.292 34.317 31.823 0.337 0.000 1.009 405 V HN 0.436 nan 8.190 nan 0.000 0.426 406 R N 1.935 122.555 120.500 0.200 0.000 2.732 406 R HA 0.480 4.821 4.340 0.002 0.000 0.278 406 R C 1.290 177.467 176.300 -0.206 0.000 0.976 406 R CA -0.909 55.217 56.100 0.043 0.000 0.963 406 R CB 1.831 32.003 30.300 -0.213 0.000 1.150 406 R HN 0.809 nan 8.270 nan 0.000 0.478 407 R N 1.778 121.904 120.500 -0.624 0.000 2.159 407 R HA -0.173 4.168 4.340 0.002 0.000 0.237 407 R C 1.005 176.962 176.300 -0.572 0.000 1.131 407 R CA 1.686 57.145 56.100 -1.069 0.000 0.982 407 R CB -0.274 29.417 30.300 -1.015 0.000 0.868 407 R HN 0.673 nan 8.270 nan 0.000 0.453 408 E N 1.349 121.215 120.200 -0.557 0.000 2.265 408 E HA -0.216 4.135 4.350 0.002 0.000 0.196 408 E C 0.582 176.904 176.600 -0.463 0.000 0.996 408 E CA 1.099 57.175 56.400 -0.539 0.000 0.832 408 E CB -0.452 28.840 29.700 -0.681 0.000 0.756 408 E HN 0.679 nan 8.360 nan 0.000 0.491 409 Y N 0.574 120.733 120.300 -0.236 0.000 2.645 409 Y HA 0.392 4.943 4.550 0.002 0.000 0.307 409 Y C 1.122 177.032 175.900 0.016 0.000 1.151 409 Y CA -0.145 57.840 58.100 -0.191 0.000 1.291 409 Y CB 0.666 38.758 38.460 -0.614 0.000 1.135 409 Y HN 0.201 nan 8.280 nan 0.000 0.523 410 G N 0.708 109.580 108.800 0.120 0.000 2.151 410 G HA2 -0.216 3.745 3.960 0.002 0.000 0.156 410 G HA3 -0.216 3.745 3.960 0.002 0.000 0.156 410 G C -0.533 174.536 174.900 0.281 0.000 1.017 410 G CA -0.193 45.015 45.100 0.179 0.000 0.686 410 G HN 0.405 nan 8.290 nan 0.000 0.503 411 F N 0.207 120.204 119.950 0.078 0.000 2.645 411 F HA 0.896 5.424 4.527 0.001 0.000 0.310 411 F C -0.674 175.181 175.800 0.092 0.000 1.102 411 F CA -0.937 57.102 58.000 0.066 0.000 0.952 411 F CB 1.391 40.419 39.000 0.047 0.000 1.326 411 F HN 0.523 nan 8.300 nan 0.000 0.456 412 H N -0.232 118.873 119.070 0.059 0.000 3.008 412 H HA 0.690 5.247 4.556 0.002 0.000 0.354 412 H C -1.690 173.722 175.328 0.139 0.000 1.252 412 H CA -0.277 55.737 56.048 -0.057 0.000 1.117 412 H CB 1.659 31.349 29.762 -0.120 0.000 1.857 412 H HN 0.967 nan 8.280 nan 0.000 0.547 413 T N 0.000 114.605 114.554 0.086 0.000 3.816 413 T HA 0.000 4.351 4.350 0.002 0.000 0.228 413 T CA 0.000 62.114 62.100 0.024 0.000 1.349 413 T CB 0.000 68.924 68.868 0.094 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658