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 1blc_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELN YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.535 176.600 -0.108 0.000 0.988 31 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 31 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 32 E N 0.923 121.064 120.200 -0.098 0.000 2.415 32 E HA 0.070 4.437 4.350 0.029 0.000 0.263 32 E C 0.784 177.276 176.600 -0.180 0.000 0.995 32 E CA -0.042 56.279 56.400 -0.132 0.000 0.915 32 E CB 0.418 30.071 29.700 -0.079 0.000 0.951 32 E HN 0.499 nan 8.360 nan 0.000 0.449 33 L N 3.781 124.785 121.223 -0.365 0.000 2.141 33 L HA -0.178 4.179 4.340 0.029 0.000 0.209 33 L C 1.872 178.580 176.870 -0.269 0.000 1.094 33 L CA 1.096 55.596 54.840 -0.567 0.000 0.763 33 L CB -0.396 40.812 42.059 -1.418 0.000 0.908 33 L HN 0.672 nan 8.230 nan 0.000 0.437 34 N N 0.256 118.882 118.700 -0.122 0.000 2.084 34 N HA -0.227 4.531 4.740 0.029 0.000 0.190 34 N C 1.266 176.816 175.510 0.067 0.000 1.030 34 N CA 1.580 54.708 53.050 0.129 0.000 0.849 34 N CB 0.026 38.608 38.487 0.157 0.000 1.012 34 N HN 0.486 nan 8.380 nan 0.000 0.423 35 D N -0.441 119.967 120.400 0.013 0.000 2.355 35 D HA -0.069 4.589 4.640 0.029 0.000 0.218 35 D C 1.567 177.883 176.300 0.027 0.000 1.004 35 D CA 0.192 54.200 54.000 0.013 0.000 0.880 35 D CB -0.062 40.737 40.800 -0.002 0.000 0.911 35 D HN 0.100 nan 8.370 nan 0.000 0.528 36 L N 0.870 122.118 121.223 0.042 0.000 2.027 36 L HA -0.014 4.344 4.340 0.029 0.000 0.206 36 L C 2.229 179.226 176.870 0.212 0.000 1.074 36 L CA 1.589 56.515 54.840 0.144 0.000 0.745 36 L CB -0.876 41.223 42.059 0.065 0.000 0.898 36 L HN 0.080 nan 8.230 nan 0.000 0.433 37 E N -0.874 119.411 120.200 0.143 0.000 2.085 37 E HA -0.266 4.101 4.350 0.029 0.000 0.194 37 E C 2.117 178.764 176.600 0.078 0.000 0.994 37 E CA 1.212 57.691 56.400 0.131 0.000 0.801 37 E CB 0.082 29.883 29.700 0.167 0.000 0.743 37 E HN 0.217 nan 8.360 nan 0.000 0.453 38 K N 1.069 121.503 120.400 0.057 0.000 2.001 38 K HA -0.122 4.216 4.320 0.029 0.000 0.208 38 K C 1.926 178.518 176.600 -0.014 0.000 1.048 38 K CA 1.154 57.452 56.287 0.018 0.000 0.932 38 K CB -0.253 32.254 32.500 0.010 0.000 0.715 38 K HN -0.058 nan 8.250 nan 0.000 0.437 39 K N -0.664 119.711 120.400 -0.042 0.000 2.074 39 K HA -0.202 4.136 4.320 0.029 0.000 0.209 39 K C 1.442 177.876 176.600 -0.277 0.000 1.048 39 K CA 1.730 57.910 56.287 -0.179 0.000 0.926 39 K CB -0.190 32.161 32.500 -0.248 0.000 0.713 39 K HN 0.167 nan 8.250 nan 0.000 0.444 40 Y N 0.054 120.348 120.300 -0.011 0.000 2.500 40 Y HA 0.090 4.658 4.550 0.029 0.000 0.270 40 Y C 0.558 176.451 175.900 -0.011 0.000 1.134 40 Y CA 0.422 58.517 58.100 -0.007 0.000 1.293 40 Y CB 0.184 38.644 38.460 -0.000 0.000 1.063 40 Y HN 0.288 nan 8.280 nan 0.000 0.534 41 N N -0.220 118.530 118.700 0.082 0.000 2.725 41 N HA -0.199 4.558 4.740 0.029 0.000 0.249 41 N C -0.768 174.743 175.510 0.002 0.000 1.103 41 N CA 0.615 53.678 53.050 0.023 0.000 0.707 41 N CB -1.058 37.442 38.487 0.021 0.000 1.043 41 N HN 0.365 nan 8.380 nan 0.000 0.553 42 A N -0.362 122.468 122.820 0.015 0.000 2.344 42 A HA 0.724 5.062 4.320 0.029 0.000 0.307 42 A C -0.766 176.722 177.584 -0.160 0.000 1.151 42 A CA -0.575 51.454 52.037 -0.014 0.000 0.842 42 A CB 0.977 20.036 19.000 0.098 0.000 1.350 42 A HN 0.404 nan 8.150 nan 0.000 0.459 43 H N 0.271 119.463 119.070 0.203 0.000 2.511 43 H HA 0.482 5.055 4.556 0.028 0.000 0.328 43 H C -1.020 174.504 175.328 0.326 0.000 1.044 43 H CA 0.022 56.219 56.048 0.248 0.000 1.212 43 H CB 1.106 31.002 29.762 0.223 0.000 1.428 43 H HN 0.423 nan 8.280 nan 0.000 0.483 44 I N 1.833 122.656 120.570 0.422 0.000 2.404 44 I HA 0.359 4.547 4.170 0.029 0.000 0.293 44 I C 0.568 176.883 176.117 0.330 0.000 0.992 44 I CA -0.700 60.804 61.300 0.339 0.000 1.149 44 I CB 2.176 40.390 38.000 0.357 0.000 1.315 44 I HN 0.562 nan 8.210 nan 0.000 0.446 45 G N 5.533 114.326 108.800 -0.013 0.000 2.644 45 G HA2 0.629 4.606 3.960 0.029 0.000 0.300 45 G HA3 0.629 4.606 3.960 0.029 0.000 0.300 45 G C -1.290 173.496 174.900 -0.189 0.000 1.395 45 G CA -0.283 44.715 45.100 -0.171 0.000 0.964 45 G HN 0.336 nan 8.290 nan 0.000 0.511 46 V N 2.495 122.414 119.914 0.007 0.000 2.709 46 V HA 0.605 4.743 4.120 0.029 0.000 0.308 46 V C -1.493 174.641 176.094 0.066 0.000 1.062 46 V CA -0.868 61.421 62.300 -0.018 0.000 0.901 46 V CB 2.034 33.882 31.823 0.040 0.000 1.003 46 V HN 0.753 nan 8.190 nan 0.000 0.425 47 Y N 3.477 123.701 120.300 -0.127 0.000 2.332 47 Y HA 0.767 5.334 4.550 0.029 0.000 0.325 47 Y C -0.386 175.473 175.900 -0.069 0.000 1.054 47 Y CA -0.420 57.636 58.100 -0.073 0.000 1.119 47 Y CB 1.601 40.011 38.460 -0.082 0.000 1.168 47 Y HN 0.810 nan 8.280 nan 0.000 0.439 48 A N 6.093 128.566 122.820 -0.579 0.000 2.371 48 A HA 0.791 5.129 4.320 0.029 0.000 0.311 48 A C -2.369 174.882 177.584 -0.556 0.000 1.068 48 A CA -0.685 51.136 52.037 -0.360 0.000 0.744 48 A CB 1.494 20.506 19.000 0.021 0.000 1.239 48 A HN 0.830 nan 8.150 nan 0.000 0.435 49 L N 1.940 122.924 121.223 -0.398 0.000 2.439 49 L HA 0.513 4.871 4.340 0.029 0.000 0.270 49 L C -1.139 175.560 176.870 -0.284 0.000 0.972 49 L CA -0.277 54.414 54.840 -0.248 0.000 0.836 49 L CB 1.917 43.956 42.059 -0.034 0.000 1.255 49 L HN 0.692 nan 8.230 nan 0.000 0.404 50 D N 2.598 122.864 120.400 -0.224 0.000 2.316 50 D HA 0.112 4.769 4.640 0.029 0.000 0.245 50 D C 0.955 177.202 176.300 -0.089 0.000 1.171 50 D CA 0.434 54.280 54.000 -0.256 0.000 0.856 50 D CB 1.802 42.526 40.800 -0.127 0.000 1.090 50 D HN 0.802 nan 8.370 nan 0.000 0.476 51 T N 1.622 116.118 114.554 -0.096 0.000 2.942 51 T HA -0.078 4.289 4.350 0.029 0.000 0.265 51 T C 1.678 176.371 174.700 -0.012 0.000 1.062 51 T CA 0.504 62.588 62.100 -0.026 0.000 1.139 51 T CB 0.209 69.075 68.868 -0.003 0.000 0.883 51 T HN 0.202 nan 8.240 nan 0.000 0.468 52 K N 1.609 121.996 120.400 -0.022 0.000 1.978 52 K HA -0.100 4.238 4.320 0.029 0.000 0.214 52 K C 2.824 179.430 176.600 0.010 0.000 1.049 52 K CA 2.061 58.346 56.287 -0.003 0.000 0.939 52 K CB -0.625 31.872 32.500 -0.006 0.000 0.721 52 K HN 0.608 nan 8.250 nan 0.000 0.441 53 S N -1.557 114.155 115.700 0.019 0.000 2.478 53 S HA 0.071 4.559 4.470 0.029 0.000 0.222 53 S C 1.366 175.990 174.600 0.041 0.000 1.008 53 S CA 0.972 59.194 58.200 0.037 0.000 0.928 53 S CB 0.408 63.644 63.200 0.061 0.000 0.781 53 S HN 0.491 nan 8.310 nan 0.000 0.518 54 G N 1.442 110.266 108.800 0.039 0.000 2.148 54 G HA2 -0.313 3.665 3.960 0.029 0.000 0.254 54 G HA3 -0.313 3.665 3.960 0.029 0.000 0.254 54 G C -0.059 174.881 174.900 0.066 0.000 0.981 54 G CA 0.437 45.566 45.100 0.048 0.000 0.670 54 G HN 0.787 nan 8.290 nan 0.000 0.528 55 K N 0.916 121.375 120.400 0.098 0.000 2.298 55 K HA 0.449 4.786 4.320 0.029 0.000 0.280 55 K C 0.213 176.911 176.600 0.164 0.000 1.032 55 K CA -0.070 56.296 56.287 0.132 0.000 0.958 55 K CB 0.298 32.910 32.500 0.187 0.000 0.978 55 K HN 0.458 nan 8.250 nan 0.000 0.472 56 E N 2.055 122.289 120.200 0.058 0.000 2.244 56 E HA 0.426 4.794 4.350 0.029 0.000 0.266 56 E C -0.972 175.584 176.600 -0.074 0.000 0.914 56 E CA -1.102 55.263 56.400 -0.059 0.000 0.794 56 E CB 2.270 31.905 29.700 -0.109 0.000 1.210 56 E HN 0.238 nan 8.360 nan 0.000 0.414 60 F N 2.587 122.565 119.950 0.047 0.000 2.911 60 F HA 0.286 4.831 4.527 0.028 0.000 0.349 60 F C -0.693 175.158 175.800 0.086 0.000 1.222 60 F CA -0.536 57.492 58.000 0.047 0.000 1.164 60 F CB 0.923 39.935 39.000 0.021 0.000 1.454 60 F HN 0.649 nan 8.300 nan 0.000 0.616 61 N N 2.500 121.052 118.700 -0.247 0.000 2.714 61 N HA -0.226 4.532 4.740 0.029 0.000 0.250 61 N C 1.270 176.838 175.510 0.096 0.000 1.117 61 N CA 1.304 54.276 53.050 -0.130 0.000 0.719 61 N CB -1.096 37.285 38.487 -0.176 0.000 1.081 61 N HN 0.559 nan 8.380 nan 0.000 0.557 62 S N -0.150 115.609 115.700 0.098 0.000 2.400 62 S HA -0.122 4.365 4.470 0.029 0.000 0.232 62 S C 0.842 175.520 174.600 0.129 0.000 1.025 62 S CA 1.163 59.444 58.200 0.136 0.000 0.993 62 S CB 0.108 63.405 63.200 0.162 0.000 0.808 62 S HN 0.315 nan 8.310 nan 0.000 0.478 63 D N 0.286 120.750 120.400 0.106 0.000 2.424 63 D HA 0.133 4.791 4.640 0.029 0.000 0.220 63 D C 0.172 176.535 176.300 0.104 0.000 1.150 63 D CA 0.067 54.123 54.000 0.093 0.000 0.831 63 D CB 0.274 41.108 40.800 0.056 0.000 0.981 63 D HN 0.254 nan 8.370 nan 0.000 0.500 64 K N 1.500 122.000 120.400 0.166 0.000 2.185 64 K HA 0.282 4.619 4.320 0.029 0.000 0.269 64 K C -0.035 176.702 176.600 0.229 0.000 0.987 64 K CA -0.471 55.881 56.287 0.108 0.000 0.865 64 K CB 1.531 34.059 32.500 0.047 0.000 1.090 64 K HN -0.145 nan 8.250 nan 0.000 0.450 65 R N 2.803 123.322 120.500 0.031 0.000 2.491 65 R HA 0.240 4.598 4.340 0.029 0.000 0.283 65 R C -0.712 175.473 176.300 -0.193 0.000 1.072 65 R CA 0.294 56.422 56.100 0.046 0.000 1.048 65 R CB 0.336 30.624 30.300 -0.020 0.000 0.983 65 R HN 0.354 nan 8.270 nan 0.000 0.450 66 F N -0.435 119.401 119.950 -0.190 0.000 2.662 66 F HA 0.391 4.935 4.527 0.028 0.000 0.312 66 F C -0.184 175.194 175.800 -0.704 0.000 1.113 66 F CA -1.177 56.533 58.000 -0.483 0.000 0.951 66 F CB 1.286 40.005 39.000 -0.468 0.000 1.344 66 F HN 0.469 nan 8.300 nan 0.000 0.462 67 A N 0.714 123.109 122.820 -0.709 0.000 2.451 67 A HA 0.357 4.694 4.320 0.029 0.000 0.266 67 A C 0.028 177.145 177.584 -0.777 0.000 1.119 67 A CA -0.243 51.385 52.037 -0.681 0.000 0.786 67 A CB -0.499 18.184 19.000 -0.527 0.000 1.061 67 A HN 0.796 nan 8.150 nan 0.000 0.503 68 Y N 1.957 121.899 120.300 -0.596 0.000 2.420 68 Y HA 0.358 4.925 4.550 0.028 0.000 0.292 68 Y C 1.335 177.019 175.900 -0.361 0.000 1.119 68 Y CA -0.015 57.645 58.100 -0.733 0.000 1.229 68 Y CB -1.344 36.653 38.460 -0.771 0.000 1.026 68 Y HN 1.245 nan 8.280 nan 0.000 0.554 69 A N 0.715 123.501 122.820 -0.058 0.000 5.578 69 A HA -0.380 3.957 4.320 0.029 0.000 0.312 69 A C 1.901 179.589 177.584 0.173 0.000 1.861 69 A CA 2.511 54.573 52.037 0.041 0.000 0.719 69 A CB -2.083 16.896 19.000 -0.036 0.000 1.323 69 A HN 0.617 nan 8.150 nan 0.000 0.387 70 S N 0.324 116.077 115.700 0.088 0.000 2.493 70 S HA -0.094 4.393 4.470 0.029 0.000 0.243 70 S C 1.921 176.590 174.600 0.116 0.000 0.991 70 S CA 2.219 60.476 58.200 0.095 0.000 0.957 70 S CB -0.904 62.331 63.200 0.059 0.000 0.756 70 S HN 1.642 nan 8.310 nan 0.000 0.521 71 T N -0.586 114.045 114.554 0.128 0.000 2.833 71 T HA -0.070 4.298 4.350 0.029 0.000 0.269 71 T C 1.777 176.653 174.700 0.293 0.000 1.054 71 T CA 1.489 63.697 62.100 0.180 0.000 1.135 71 T CB -0.546 68.395 68.868 0.121 0.000 0.869 71 T HN 0.266 nan 8.240 nan 0.000 0.466 72 S N 0.991 116.839 115.700 0.247 0.000 2.465 72 S HA -0.063 4.425 4.470 0.029 0.000 0.241 72 S C 1.947 176.575 174.600 0.048 0.000 1.000 72 S CA 0.917 59.174 58.200 0.094 0.000 0.964 72 S CB -0.422 62.654 63.200 -0.206 0.000 0.763 72 S HN 0.630 nan 8.310 nan 0.000 0.512 73 K N 0.659 121.108 120.400 0.081 0.000 2.209 73 K HA -0.008 4.330 4.320 0.029 0.000 0.204 73 K C 2.197 178.821 176.600 0.040 0.000 1.048 73 K CA 1.060 57.380 56.287 0.055 0.000 0.940 73 K CB -0.224 32.315 32.500 0.065 0.000 0.729 73 K HN 0.393 nan 8.250 nan 0.000 0.451 74 A N 1.170 124.024 122.820 0.058 0.000 1.968 74 A HA -0.081 4.257 4.320 0.029 0.000 0.217 74 A C 2.009 179.595 177.584 0.004 0.000 1.169 74 A CA 0.985 53.052 52.037 0.050 0.000 0.638 74 A CB -0.354 18.709 19.000 0.107 0.000 0.812 74 A HN 0.142 nan 8.150 nan 0.000 0.446 75 I N 0.055 120.592 120.570 -0.055 0.000 2.233 75 I HA -0.210 3.978 4.170 0.029 0.000 0.243 75 I C 2.027 178.099 176.117 -0.075 0.000 1.093 75 I CA 1.026 62.251 61.300 -0.125 0.000 1.380 75 I CB -0.453 37.384 38.000 -0.271 0.000 1.067 75 I HN 0.314 nan 8.210 nan 0.000 0.413 76 N N 0.701 119.369 118.700 -0.053 0.000 2.084 76 N HA -0.135 4.623 4.740 0.029 0.000 0.190 76 N C 2.002 177.514 175.510 0.004 0.000 1.030 76 N CA 1.376 54.411 53.050 -0.026 0.000 0.849 76 N CB -0.523 37.954 38.487 -0.016 0.000 1.012 76 N HN 0.180 nan 8.380 nan 0.000 0.423 77 S N 1.179 116.889 115.700 0.016 0.000 2.359 77 S HA -0.149 4.339 4.470 0.029 0.000 0.222 77 S C 2.148 176.774 174.600 0.044 0.000 1.038 77 S CA 1.510 59.735 58.200 0.041 0.000 1.051 77 S CB -0.459 62.762 63.200 0.036 0.000 0.944 77 S HN 0.542 nan 8.310 nan 0.000 0.433 78 A N 1.056 123.886 122.820 0.018 0.000 1.933 78 A HA -0.064 4.274 4.320 0.029 0.000 0.218 78 A C 2.079 179.669 177.584 0.009 0.000 1.175 78 A CA 1.293 53.337 52.037 0.011 0.000 0.628 78 A CB -0.734 18.257 19.000 -0.014 0.000 0.814 78 A HN 0.515 nan 8.150 nan 0.000 0.444 79 I N -0.996 119.572 120.570 -0.004 0.000 2.226 79 I HA -0.233 3.955 4.170 0.029 0.000 0.245 79 I C 2.424 178.548 176.117 0.012 0.000 1.100 79 I CA 1.156 62.452 61.300 -0.007 0.000 1.374 79 I CB -0.296 37.690 38.000 -0.022 0.000 1.057 79 I HN 0.364 nan 8.210 nan 0.000 0.413 80 L N 0.822 122.061 121.223 0.026 0.000 2.046 80 L HA -0.185 4.173 4.340 0.029 0.000 0.208 80 L C 2.299 179.197 176.870 0.048 0.000 1.077 80 L CA 1.795 56.658 54.840 0.038 0.000 0.747 80 L CB -0.587 41.502 42.059 0.050 0.000 0.896 80 L HN 0.147 nan 8.230 nan 0.000 0.432 81 L N -0.795 120.468 121.223 0.067 0.000 2.127 81 L HA -0.236 4.122 4.340 0.029 0.000 0.211 81 L C 2.465 179.367 176.870 0.053 0.000 1.089 81 L CA 1.376 56.267 54.840 0.086 0.000 0.757 81 L CB -0.541 41.596 42.059 0.129 0.000 0.899 81 L HN 0.417 nan 8.230 nan 0.000 0.434 82 E N -0.222 119.997 120.200 0.031 0.000 2.152 82 E HA -0.230 4.138 4.350 0.029 0.000 0.192 82 E C 1.998 178.607 176.600 0.016 0.000 0.983 82 E CA 1.074 57.483 56.400 0.016 0.000 0.818 82 E CB 0.040 29.743 29.700 0.005 0.000 0.758 82 E HN 0.620 nan 8.360 nan 0.000 0.467 83 Q N 0.284 120.095 119.800 0.018 0.000 2.392 83 Q HA 0.084 4.441 4.340 0.029 0.000 0.203 83 Q C 0.492 176.500 176.000 0.013 0.000 0.917 83 Q CA 0.281 56.092 55.803 0.013 0.000 0.939 83 Q CB 0.763 29.508 28.738 0.011 0.000 1.063 83 Q HN -0.042 nan 8.270 nan 0.000 0.516 88 Y N 2.658 122.914 120.300 -0.074 0.000 2.139 88 Y HA -0.311 4.256 4.550 0.029 0.000 0.282 88 Y C 1.962 177.788 175.900 -0.124 0.000 1.179 88 Y CA 2.844 60.869 58.100 -0.124 0.000 1.161 88 Y CB -0.199 38.201 38.460 -0.101 0.000 0.970 88 Y HN 0.449 nan 8.280 nan 0.000 0.511 89 N N -0.123 118.525 118.700 -0.086 0.000 2.223 89 N HA -0.155 4.602 4.740 0.029 0.000 0.185 89 N C 0.886 176.289 175.510 -0.178 0.000 1.016 89 N CA 1.339 54.298 53.050 -0.152 0.000 0.863 89 N CB -0.486 37.978 38.487 -0.038 0.000 0.983 89 N HN 0.196 nan 8.380 nan 0.000 0.429 90 K N 0.363 120.685 120.400 -0.131 0.000 2.577 90 K HA 0.346 4.684 4.320 0.029 0.000 0.210 90 K C 1.037 177.560 176.600 -0.128 0.000 1.048 90 K CA -0.099 56.124 56.287 -0.106 0.000 1.188 90 K CB -0.128 32.338 32.500 -0.058 0.000 0.910 90 K HN 0.229 nan 8.250 nan 0.000 0.483 91 L N 0.065 121.161 121.223 -0.212 0.000 2.567 91 L HA 0.050 4.408 4.340 0.029 0.000 0.225 91 L C 1.278 178.040 176.870 -0.179 0.000 1.119 91 L CA 0.280 54.995 54.840 -0.209 0.000 0.871 91 L CB -0.167 41.676 42.059 -0.361 0.000 1.036 91 L HN 0.392 nan 8.230 nan 0.000 0.459 92 N N -0.103 118.492 118.700 -0.175 0.000 2.459 92 N HA -0.159 4.599 4.740 0.029 0.000 0.181 92 N C 0.974 176.441 175.510 -0.072 0.000 1.046 92 N CA -0.020 52.956 53.050 -0.123 0.000 0.904 92 N CB 0.052 38.465 38.487 -0.122 0.000 0.964 92 N HN 0.128 nan 8.380 nan 0.000 0.444 93 K N 1.983 122.343 120.400 -0.067 0.000 2.511 93 K HA -0.099 4.239 4.320 0.029 0.000 0.277 93 K C -0.435 176.150 176.600 -0.024 0.000 1.025 93 K CA 0.435 56.698 56.287 -0.039 0.000 1.112 93 K CB 0.425 32.905 32.500 -0.034 0.000 0.859 93 K HN 0.238 nan 8.250 nan 0.000 0.485 94 K N 2.738 123.135 120.400 -0.005 0.000 2.164 94 K HA 0.415 4.752 4.320 0.029 0.000 0.258 94 K C -0.696 175.920 176.600 0.026 0.000 0.951 94 K CA -0.939 55.355 56.287 0.012 0.000 0.844 94 K CB 1.978 34.496 32.500 0.030 0.000 1.099 94 K HN 0.180 nan 8.250 nan 0.000 0.435 95 V N 1.548 121.478 119.914 0.028 0.000 2.864 95 V HA 0.177 4.315 4.120 0.029 0.000 0.314 95 V C -1.156 174.983 176.094 0.075 0.000 1.073 95 V CA -0.903 61.423 62.300 0.044 0.000 0.956 95 V CB 1.889 33.719 31.823 0.012 0.000 1.023 95 V HN 0.831 nan 8.190 nan 0.000 0.435 96 H N 4.267 123.345 119.070 0.013 0.000 2.489 96 H HA 0.563 5.138 4.556 0.031 0.000 0.322 96 H C -0.684 174.660 175.328 0.025 0.000 1.091 96 H CA -0.523 55.540 56.048 0.026 0.000 1.291 96 H CB 0.883 30.658 29.762 0.022 0.000 1.436 96 H HN 0.349 nan 8.280 nan 0.000 0.480 97 I N 5.902 126.225 120.570 -0.412 0.000 2.354 97 I HA 0.188 4.376 4.170 0.029 0.000 0.292 97 I C 0.232 176.162 176.117 -0.310 0.000 0.989 97 I CA -0.544 60.609 61.300 -0.246 0.000 1.188 97 I CB 0.810 38.736 38.000 -0.122 0.000 1.342 97 I HN 0.779 nan 8.210 nan 0.000 0.457 98 N N 5.235 123.870 118.700 -0.108 0.000 2.815 98 N HA 0.327 5.085 4.740 0.029 0.000 0.315 98 N C 0.455 175.954 175.510 -0.019 0.000 1.320 98 N CA -0.782 52.247 53.050 -0.035 0.000 0.846 98 N CB 1.890 40.405 38.487 0.047 0.000 1.344 98 N HN 0.363 nan 8.380 nan 0.000 0.593 99 K N -0.427 119.973 120.400 -0.001 0.000 2.209 99 K HA -0.127 4.211 4.320 0.029 0.000 0.204 99 K C 0.404 177.001 176.600 -0.004 0.000 1.048 99 K CA 1.461 57.747 56.287 -0.002 0.000 0.940 99 K CB -0.068 32.434 32.500 0.003 0.000 0.729 99 K HN 0.396 nan 8.250 nan 0.000 0.451 100 D N 0.986 121.383 120.400 -0.004 0.000 2.219 100 D HA -0.119 4.538 4.640 0.029 0.000 0.205 100 D C 1.242 177.531 176.300 -0.018 0.000 0.970 100 D CA 0.906 54.900 54.000 -0.010 0.000 0.851 100 D CB -0.069 40.725 40.800 -0.009 0.000 0.943 100 D HN 0.208 nan 8.370 nan 0.000 0.488 101 D N 0.045 120.436 120.400 -0.016 0.000 2.183 101 D HA -0.055 4.603 4.640 0.029 0.000 0.203 101 D C 0.673 176.969 176.300 -0.007 0.000 0.969 101 D CA 0.266 54.256 54.000 -0.017 0.000 0.842 101 D CB 0.227 41.015 40.800 -0.020 0.000 0.957 101 D HN 0.165 nan 8.370 nan 0.000 0.484 102 I N 2.305 122.873 120.570 -0.004 0.000 2.533 102 I HA 0.030 4.217 4.170 0.029 0.000 0.284 102 I C 0.837 176.955 176.117 0.001 0.000 1.109 102 I CA -0.348 60.953 61.300 0.002 0.000 1.412 102 I CB -0.030 37.970 38.000 0.000 0.000 1.396 102 I HN -0.236 nan 8.210 nan 0.000 0.543 103 V N 3.661 123.582 119.914 0.011 0.000 3.158 103 V HA 0.939 5.076 4.120 0.029 0.000 0.315 103 V C 0.287 176.373 176.094 -0.013 0.000 1.148 103 V CA -1.170 61.137 62.300 0.012 0.000 1.042 103 V CB 1.477 33.326 31.823 0.044 0.000 1.101 103 V HN 0.820 nan 8.190 nan 0.000 0.448 104 A N 0.857 123.640 122.820 -0.062 0.000 2.483 104 A HA 0.527 4.865 4.320 0.029 0.000 0.238 104 A C -0.204 177.313 177.584 -0.112 0.000 1.070 104 A CA 0.359 52.233 52.037 -0.272 0.000 0.770 104 A CB -1.061 17.607 19.000 -0.553 0.000 1.008 104 A HN 1.870 nan 8.150 nan 0.000 0.497 105 Y N -0.110 120.222 120.300 0.055 0.000 2.970 105 Y HA -0.150 4.411 4.550 0.019 0.000 0.164 105 Y C 0.433 176.369 175.900 0.059 0.000 1.661 105 Y CA 0.755 58.890 58.100 0.059 0.000 0.895 105 Y CB -2.427 36.073 38.460 0.068 0.000 1.437 105 Y HN 0.551 nan 8.280 nan 0.000 0.371 106 S N 1.322 117.098 115.700 0.128 0.000 2.216 106 S HA 0.247 4.734 4.470 0.029 0.000 0.156 106 S C -1.477 173.160 174.600 0.062 0.000 1.665 106 S CA -0.785 57.471 58.200 0.093 0.000 1.262 106 S CB 1.481 64.719 63.200 0.064 0.000 1.207 106 S HN 0.271 nan 8.310 nan 0.000 0.427 107 P HA -0.050 nan 4.420 nan 0.000 0.220 107 P C 1.030 178.291 177.300 -0.064 0.000 1.148 107 P CA 0.759 63.862 63.100 0.006 0.000 0.803 107 P CB 0.106 31.815 31.700 0.015 0.000 0.782 108 I N -0.919 119.609 120.570 -0.070 0.000 2.364 108 I HA -0.042 4.146 4.170 0.029 0.000 0.241 108 I C 2.411 178.612 176.117 0.140 0.000 1.082 108 I CA 0.631 61.900 61.300 -0.052 0.000 1.401 108 I CB -1.695 36.242 38.000 -0.105 0.000 1.126 108 I HN -0.096 nan 8.210 nan 0.000 0.429 109 L N 1.480 122.763 121.223 0.099 0.000 2.362 109 L HA -0.140 4.217 4.340 0.029 0.000 0.219 109 L C 2.501 179.477 176.870 0.177 0.000 1.134 109 L CA 1.282 56.201 54.840 0.131 0.000 0.807 109 L CB -1.015 41.044 42.059 -0.001 0.000 0.927 109 L HN 0.507 nan 8.230 nan 0.000 0.447 110 E N 0.013 120.276 120.200 0.104 0.000 2.160 110 E HA -0.272 4.096 4.350 0.029 0.000 0.195 110 E C 1.541 178.169 176.600 0.046 0.000 0.991 110 E CA 1.242 57.675 56.400 0.055 0.000 0.810 110 E CB -0.008 29.706 29.700 0.023 0.000 0.742 110 E HN 0.095 nan 8.360 nan 0.000 0.466 111 K N -0.190 120.241 120.400 0.051 0.000 2.459 111 K HA 0.034 4.372 4.320 0.029 0.000 0.193 111 K C 0.360 176.873 176.600 -0.144 0.000 1.030 111 K CA 0.432 56.681 56.287 -0.063 0.000 1.026 111 K CB -0.065 32.348 32.500 -0.146 0.000 0.809 111 K HN 0.282 nan 8.250 nan 0.000 0.504 112 Y N -0.445 119.825 120.300 -0.049 0.000 2.470 112 Y HA 0.133 4.698 4.550 0.026 0.000 0.284 112 Y C 0.162 176.007 175.900 -0.092 0.000 1.188 112 Y CA -0.601 57.460 58.100 -0.065 0.000 1.269 112 Y CB 0.153 38.572 38.460 -0.069 0.000 1.094 112 Y HN -0.345 nan 8.280 nan 0.000 0.518 113 V N 0.955 120.881 119.914 0.020 0.000 2.493 113 V HA 0.136 4.273 4.120 0.029 0.000 0.292 113 V C 1.234 177.311 176.094 -0.029 0.000 1.016 113 V CA 1.336 63.627 62.300 -0.014 0.000 1.097 113 V CB 0.112 31.930 31.823 -0.008 0.000 0.947 113 V HN 0.727 nan 8.190 nan 0.000 0.479 114 G N 4.329 113.092 108.800 -0.062 0.000 2.143 114 G HA2 -0.234 3.743 3.960 0.029 0.000 0.248 114 G HA3 -0.234 3.743 3.960 0.029 0.000 0.248 114 G C 0.003 174.930 174.900 0.045 0.000 0.991 114 G CA 0.609 45.723 45.100 0.024 0.000 0.689 114 G HN 0.688 nan 8.290 nan 0.000 0.522 115 K N -0.480 119.836 120.400 -0.139 0.000 2.409 115 K HA 0.670 5.007 4.320 0.029 0.000 0.252 115 K C -1.356 175.244 176.600 0.000 0.000 1.036 115 K CA -1.172 55.136 56.287 0.035 0.000 0.871 115 K CB 1.330 33.865 32.500 0.059 0.000 1.374 115 K HN -0.002 nan 8.250 nan 0.000 0.459 116 D N 0.719 121.225 120.400 0.176 0.000 2.217 116 D HA 0.492 5.150 4.640 0.029 0.000 0.248 116 D C -0.821 175.586 176.300 0.178 0.000 1.008 116 D CA -0.369 53.724 54.000 0.155 0.000 0.914 116 D CB 1.640 42.535 40.800 0.158 0.000 1.182 116 D HN 0.385 nan 8.370 nan 0.000 0.451 117 I N 0.065 120.655 120.570 0.033 0.000 2.802 117 I HA 0.286 4.474 4.170 0.029 0.000 0.298 117 I C -0.052 176.034 176.117 -0.052 0.000 1.176 117 I CA -0.547 60.709 61.300 -0.073 0.000 1.025 117 I CB 1.997 39.696 38.000 -0.502 0.000 1.243 117 I HN 0.433 nan 8.210 nan 0.000 0.424 118 T N 3.627 118.161 114.554 -0.035 0.000 2.766 118 T HA 0.270 4.638 4.350 0.029 0.000 0.295 118 T C 1.392 176.066 174.700 -0.043 0.000 1.024 118 T CA -0.546 61.532 62.100 -0.037 0.000 1.018 118 T CB 0.846 69.689 68.868 -0.041 0.000 1.002 118 T HN 0.593 nan 8.240 nan 0.000 0.532 119 L N 0.103 121.303 121.223 -0.039 0.000 2.042 119 L HA -0.084 4.274 4.340 0.029 0.000 0.210 119 L C 2.975 179.848 176.870 0.005 0.000 1.076 119 L CA 1.845 56.674 54.840 -0.019 0.000 0.749 119 L CB -0.761 41.284 42.059 -0.023 0.000 0.893 119 L HN 0.815 nan 8.230 nan 0.000 0.432 120 K N 0.642 121.010 120.400 -0.053 0.000 2.020 120 K HA -0.229 4.108 4.320 0.029 0.000 0.212 120 K C 2.064 178.750 176.600 0.143 0.000 1.050 120 K CA 1.863 58.124 56.287 -0.044 0.000 0.929 120 K CB -0.228 32.124 32.500 -0.247 0.000 0.714 120 K HN 0.270 nan 8.250 nan 0.000 0.443 121 A N 0.469 123.327 122.820 0.064 0.000 2.066 121 A HA -0.020 4.317 4.320 0.029 0.000 0.218 121 A C 2.037 179.642 177.584 0.036 0.000 1.157 121 A CA 0.930 53.008 52.037 0.068 0.000 0.670 121 A CB -0.432 18.580 19.000 0.020 0.000 0.804 121 A HN 0.337 nan 8.150 nan 0.000 0.453 122 L N -0.642 120.590 121.223 0.015 0.000 2.027 122 L HA -0.155 4.203 4.340 0.029 0.000 0.206 122 L C 2.424 179.336 176.870 0.071 0.000 1.074 122 L CA 1.261 56.101 54.840 -0.000 0.000 0.745 122 L CB -0.446 41.605 42.059 -0.014 0.000 0.898 122 L HN 0.382 nan 8.230 nan 0.000 0.433 123 I N -0.339 120.313 120.570 0.137 0.000 2.142 123 I HA -0.281 3.907 4.170 0.029 0.000 0.240 123 I C 2.413 178.594 176.117 0.106 0.000 1.078 123 I CA 1.319 62.714 61.300 0.157 0.000 1.343 123 I CB -0.360 37.830 38.000 0.317 0.000 1.046 123 I HN 0.250 nan 8.210 nan 0.000 0.405 124 E N 1.007 121.314 120.200 0.178 0.000 2.086 124 E HA -0.280 4.088 4.350 0.029 0.000 0.200 124 E C 2.294 178.993 176.600 0.165 0.000 1.012 124 E CA 1.685 58.166 56.400 0.134 0.000 0.812 124 E CB -0.244 29.582 29.700 0.211 0.000 0.743 124 E HN 0.551 nan 8.360 nan 0.000 0.453 125 A N 0.399 123.324 122.820 0.174 0.000 1.898 125 A HA -0.170 4.168 4.320 0.029 0.000 0.216 125 A C 2.245 179.941 177.584 0.187 0.000 1.181 125 A CA 1.609 53.779 52.037 0.220 0.000 0.620 125 A CB -0.622 18.432 19.000 0.091 0.000 0.819 125 A HN 0.211 nan 8.150 nan 0.000 0.442 126 S N -0.912 114.855 115.700 0.112 0.000 2.348 126 S HA -0.177 4.311 4.470 0.029 0.000 0.221 126 S C 2.183 176.828 174.600 0.075 0.000 1.033 126 S CA 1.929 60.184 58.200 0.091 0.000 1.010 126 S CB -0.387 62.854 63.200 0.068 0.000 0.891 126 S HN 0.407 nan 8.310 nan 0.000 0.442 127 M N 0.896 120.520 119.600 0.040 0.000 2.059 127 M HA -0.043 4.455 4.480 0.029 0.000 0.259 127 M C 2.383 178.664 176.300 -0.032 0.000 1.072 127 M CA 1.855 57.150 55.300 -0.008 0.000 1.117 127 M CB -2.320 30.239 32.600 -0.068 0.000 1.320 127 M HN 0.298 nan 8.290 nan 0.000 0.408 128 T N -0.878 113.636 114.554 -0.067 0.000 2.904 128 T HA -0.093 4.274 4.350 0.029 0.000 0.267 128 T C 1.225 175.712 174.700 -0.356 0.000 1.059 128 T CA 1.157 63.110 62.100 -0.244 0.000 1.137 128 T CB -0.195 68.456 68.868 -0.361 0.000 0.879 128 T HN 0.313 nan 8.240 nan 0.000 0.467 129 Y N 0.240 120.559 120.300 0.032 0.000 2.500 129 Y HA 0.469 5.035 4.550 0.027 0.000 0.246 129 Y C 1.245 177.172 175.900 0.046 0.000 1.146 129 Y CA -0.741 57.385 58.100 0.043 0.000 1.230 129 Y CB 0.322 38.814 38.460 0.053 0.000 1.214 129 Y HN -0.010 nan 8.280 nan 0.000 0.526 130 S N 1.968 117.749 115.700 0.135 0.000 3.550 130 S HA -0.225 4.263 4.470 0.029 0.000 0.372 130 S C -0.247 174.438 174.600 0.142 0.000 0.966 130 S CA 0.463 58.729 58.200 0.109 0.000 1.229 130 S CB -1.224 62.021 63.200 0.075 0.000 0.917 130 S HN 0.529 nan 8.310 nan 0.000 0.496 131 D N 1.047 121.541 120.400 0.156 0.000 2.338 131 D HA 0.169 4.826 4.640 0.029 0.000 0.255 131 D C 1.295 177.663 176.300 0.114 0.000 1.237 131 D CA -0.342 53.741 54.000 0.139 0.000 0.883 131 D CB 0.406 41.280 40.800 0.122 0.000 1.087 131 D HN 0.401 nan 8.370 nan 0.000 0.485 132 N N 2.042 120.821 118.700 0.131 0.000 2.188 132 N HA -0.115 4.642 4.740 0.029 0.000 0.184 132 N C 1.496 177.065 175.510 0.098 0.000 1.018 132 N CA 1.023 54.149 53.050 0.126 0.000 0.858 132 N CB 0.005 38.594 38.487 0.170 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 T N 0.856 115.456 114.554 0.077 0.000 2.770 133 T HA 0.014 4.382 4.350 0.029 0.000 0.263 133 T C 1.997 176.722 174.700 0.042 0.000 1.039 133 T CA 1.169 63.300 62.100 0.051 0.000 1.142 133 T CB -0.383 68.503 68.868 0.029 0.000 0.868 133 T HN 0.292 nan 8.240 nan 0.000 0.435 134 A N 2.407 125.247 122.820 0.032 0.000 1.869 134 A HA -0.296 4.042 4.320 0.029 0.000 0.218 134 A C 2.168 179.782 177.584 0.049 0.000 1.203 134 A CA 2.476 54.526 52.037 0.023 0.000 0.638 134 A CB -1.186 17.833 19.000 0.032 0.000 0.831 134 A HN 0.517 nan 8.150 nan 0.000 0.450 135 N N 0.044 118.785 118.700 0.068 0.000 2.036 135 N HA -0.198 4.559 4.740 0.029 0.000 0.195 135 N C 1.584 177.148 175.510 0.089 0.000 1.037 135 N CA 2.107 55.201 53.050 0.073 0.000 0.855 135 N CB -0.434 38.097 38.487 0.075 0.000 1.033 135 N HN 0.484 nan 8.380 nan 0.000 0.423 136 N N 0.365 119.136 118.700 0.120 0.000 2.021 136 N HA -0.194 4.564 4.740 0.029 0.000 0.198 136 N C 1.506 177.109 175.510 0.155 0.000 1.041 136 N CA 1.192 54.358 53.050 0.194 0.000 0.862 136 N CB -0.519 38.074 38.487 0.177 0.000 1.048 136 N HN 0.246 nan 8.380 nan 0.000 0.427 137 K N 0.776 121.227 120.400 0.085 0.000 2.097 137 K HA 0.077 4.414 4.320 0.029 0.000 0.206 137 K C 1.964 178.601 176.600 0.062 0.000 1.049 137 K CA 0.681 57.002 56.287 0.056 0.000 0.933 137 K CB -0.449 32.059 32.500 0.015 0.000 0.717 137 K HN 0.200 nan 8.250 nan 0.000 0.442 138 I N 0.139 120.746 120.570 0.061 0.000 2.179 138 I HA -0.279 3.909 4.170 0.029 0.000 0.242 138 I C 2.008 178.161 176.117 0.061 0.000 1.088 138 I CA 1.222 62.554 61.300 0.055 0.000 1.357 138 I CB -0.197 37.833 38.000 0.051 0.000 1.051 138 I HN 0.109 nan 8.210 nan 0.000 0.409 139 I N 0.151 120.767 120.570 0.076 0.000 2.226 139 I HA -0.284 3.904 4.170 0.029 0.000 0.245 139 I C 2.470 178.653 176.117 0.111 0.000 1.100 139 I CA 1.058 62.400 61.300 0.069 0.000 1.374 139 I CB -0.428 37.596 38.000 0.040 0.000 1.057 139 I HN 0.156 nan 8.210 nan 0.000 0.413 140 K N 0.732 121.224 120.400 0.153 0.000 2.009 140 K HA -0.160 4.178 4.320 0.029 0.000 0.210 140 K C 1.970 178.615 176.600 0.074 0.000 1.049 140 K CA 1.335 57.697 56.287 0.125 0.000 0.929 140 K CB -0.612 31.943 32.500 0.092 0.000 0.714 140 K HN 0.217 nan 8.250 nan 0.000 0.440 141 E N 0.604 120.838 120.200 0.058 0.000 2.160 141 E HA -0.121 4.247 4.350 0.029 0.000 0.195 141 E C 2.068 178.690 176.600 0.037 0.000 0.991 141 E CA 0.704 57.128 56.400 0.040 0.000 0.810 141 E CB -0.179 29.540 29.700 0.032 0.000 0.742 141 E HN 0.359 nan 8.360 nan 0.000 0.466 142 I N -0.500 120.094 120.570 0.040 0.000 2.676 142 I HA -0.106 4.081 4.170 0.029 0.000 0.259 142 I C 1.298 177.433 176.117 0.031 0.000 1.194 142 I CA 0.919 62.237 61.300 0.030 0.000 1.473 142 I CB 0.025 38.038 38.000 0.023 0.000 1.096 142 I HN 0.200 nan 8.210 nan 0.000 0.443 143 G N 0.824 109.651 108.800 0.045 0.000 2.145 143 G HA2 0.070 4.048 3.960 0.029 0.000 0.145 143 G HA3 0.070 4.048 3.960 0.029 0.000 0.145 143 G C 0.489 175.428 174.900 0.065 0.000 1.017 143 G CA -0.325 44.803 45.100 0.047 0.000 0.682 143 G HN 0.879 nan 8.290 nan 0.000 0.504 144 G N -0.951 107.906 108.800 0.094 0.000 2.756 144 G HA2 0.017 3.995 3.960 0.029 0.000 0.678 144 G HA3 0.017 3.995 3.960 0.029 0.000 0.678 144 G C 0.824 175.757 174.900 0.054 0.000 1.349 144 G CA -0.273 44.911 45.100 0.140 0.000 0.847 144 G HN 0.855 nan 8.290 nan 0.000 0.548 145 I N 0.043 120.624 120.570 0.019 0.000 2.264 145 I HA -0.160 4.028 4.170 0.029 0.000 0.248 145 I C 2.765 178.874 176.117 -0.013 0.000 1.111 145 I CA 2.263 63.524 61.300 -0.064 0.000 1.382 145 I CB -0.820 37.093 38.000 -0.145 0.000 1.060 145 I HN 0.655 nan 8.210 nan 0.000 0.418 146 K N 0.747 121.159 120.400 0.020 0.000 2.147 146 K HA -0.152 4.186 4.320 0.029 0.000 0.205 146 K C 2.108 178.716 176.600 0.013 0.000 1.049 146 K CA 1.068 57.367 56.287 0.021 0.000 0.936 146 K CB 0.126 32.647 32.500 0.034 0.000 0.722 146 K HN 0.102 nan 8.250 nan 0.000 0.446 147 K N 0.043 120.452 120.400 0.015 0.000 2.076 147 K HA -0.023 4.314 4.320 0.029 0.000 0.204 147 K C 2.059 178.656 176.600 -0.005 0.000 1.051 147 K CA 0.835 57.127 56.287 0.009 0.000 0.949 147 K CB -0.396 32.114 32.500 0.016 0.000 0.726 147 K HN -0.014 nan 8.250 nan 0.000 0.443 148 V N 2.409 122.314 119.914 -0.014 0.000 2.261 148 V HA -0.222 3.916 4.120 0.029 0.000 0.246 148 V C 2.344 178.422 176.094 -0.026 0.000 1.047 148 V CA 1.610 63.891 62.300 -0.032 0.000 1.015 148 V CB -0.385 31.407 31.823 -0.052 0.000 0.642 148 V HN 0.284 nan 8.190 nan 0.000 0.446 149 K N -0.249 120.142 120.400 -0.015 0.000 2.113 149 K HA -0.290 4.047 4.320 0.029 0.000 0.208 149 K C 2.233 178.830 176.600 -0.005 0.000 1.047 149 K CA 1.881 58.165 56.287 -0.004 0.000 0.928 149 K CB -0.283 32.220 32.500 0.005 0.000 0.716 149 K HN 0.536 nan 8.250 nan 0.000 0.446 150 Q N 0.517 120.315 119.800 -0.005 0.000 2.046 150 Q HA -0.185 4.173 4.340 0.029 0.000 0.200 150 Q C 2.232 178.226 176.000 -0.010 0.000 0.975 150 Q CA 1.310 57.111 55.803 -0.004 0.000 0.836 150 Q CB 0.053 28.791 28.738 0.001 0.000 0.896 150 Q HN 0.044 nan 8.270 nan 0.000 0.428 151 R N 0.223 120.713 120.500 -0.017 0.000 2.073 151 R HA -0.138 4.220 4.340 0.029 0.000 0.234 151 R C 2.117 178.398 176.300 -0.032 0.000 1.134 151 R CA 1.076 57.161 56.100 -0.025 0.000 0.952 151 R CB -0.816 29.467 30.300 -0.028 0.000 0.850 151 R HN 0.228 nan 8.270 nan 0.000 0.433 152 L N 1.409 122.610 121.223 -0.038 0.000 1.997 152 L HA -0.255 4.103 4.340 0.029 0.000 0.216 152 L C 1.974 178.828 176.870 -0.027 0.000 1.074 152 L CA 2.035 56.849 54.840 -0.043 0.000 0.763 152 L CB -0.812 41.226 42.059 -0.035 0.000 0.890 152 L HN 0.243 nan 8.230 nan 0.000 0.434 153 K N -0.539 119.852 120.400 -0.015 0.000 2.147 153 K HA -0.185 4.153 4.320 0.029 0.000 0.205 153 K C 1.858 178.451 176.600 -0.011 0.000 1.049 153 K CA 1.436 57.718 56.287 -0.009 0.000 0.936 153 K CB -0.365 32.134 32.500 -0.002 0.000 0.722 153 K HN 0.495 nan 8.250 nan 0.000 0.446 154 E N 1.117 121.309 120.200 -0.014 0.000 2.106 154 E HA -0.061 4.307 4.350 0.029 0.000 0.192 154 E C 1.996 178.587 176.600 -0.016 0.000 0.984 154 E CA 0.595 56.988 56.400 -0.013 0.000 0.806 154 E CB -0.111 29.581 29.700 -0.013 0.000 0.750 154 E HN 0.216 nan 8.360 nan 0.000 0.458 155 L N -0.358 120.850 121.223 -0.024 0.000 2.465 155 L HA 0.040 4.398 4.340 0.029 0.000 0.224 155 L C 1.256 178.111 176.870 -0.025 0.000 1.145 155 L CA 0.490 55.312 54.840 -0.029 0.000 0.834 155 L CB -0.203 41.828 42.059 -0.046 0.000 0.944 155 L HN 0.311 nan 8.230 nan 0.000 0.451 156 G N 0.523 109.311 108.800 -0.019 0.000 2.182 156 G HA2 -0.261 3.717 3.960 0.029 0.000 0.248 156 G HA3 -0.261 3.717 3.960 0.029 0.000 0.248 156 G C -0.172 174.719 174.900 -0.016 0.000 1.042 156 G CA 0.199 45.291 45.100 -0.013 0.000 0.775 156 G HN 0.349 nan 8.290 nan 0.000 0.501 157 D N 0.108 120.497 120.400 -0.019 0.000 2.454 157 D HA 0.504 5.162 4.640 0.029 0.000 0.225 157 D C 1.432 177.733 176.300 0.002 0.000 1.081 157 D CA -0.805 53.185 54.000 -0.016 0.000 0.864 157 D CB 0.815 41.593 40.800 -0.036 0.000 1.040 157 D HN 0.180 nan 8.370 nan 0.000 0.517 158 K N 2.144 122.551 120.400 0.011 0.000 2.356 158 K HA 0.097 4.434 4.320 0.029 0.000 0.195 158 K C 1.352 177.974 176.600 0.036 0.000 1.037 158 K CA 0.287 56.586 56.287 0.019 0.000 1.014 158 K CB -0.204 32.305 32.500 0.015 0.000 0.815 158 K HN 0.229 nan 8.250 nan 0.000 0.507 159 V N 0.930 120.875 119.914 0.051 0.000 2.690 159 V HA 0.028 4.165 4.120 0.029 0.000 0.240 159 V C 0.241 176.409 176.094 0.124 0.000 1.078 159 V CA 0.673 63.022 62.300 0.082 0.000 1.102 159 V CB -0.305 31.571 31.823 0.087 0.000 0.800 159 V HN 0.163 nan 8.190 nan 0.000 0.479 160 T N 3.044 117.687 114.554 0.149 0.000 2.831 160 T HA 0.013 4.380 4.350 0.029 0.000 0.291 160 T C 0.220 175.031 174.700 0.184 0.000 0.981 160 T CA 0.656 62.897 62.100 0.235 0.000 1.174 160 T CB -0.244 68.732 68.868 0.180 0.000 0.929 160 T HN 0.380 nan 8.240 nan 0.000 0.532 161 N N 4.411 123.255 118.700 0.240 0.000 2.841 161 N HA 0.264 5.022 4.740 0.029 0.000 0.257 161 N C -2.812 172.797 175.510 0.165 0.000 1.396 161 N CA -2.200 50.940 53.050 0.149 0.000 0.823 161 N CB 0.939 39.481 38.487 0.091 0.000 1.162 161 N HN 0.242 nan 8.380 nan 0.000 0.503 162 P HA 0.090 nan 4.420 nan 0.000 0.282 162 P C 0.033 177.360 177.300 0.045 0.000 1.262 162 P CA -0.146 63.049 63.100 0.157 0.000 0.773 162 P CB 2.070 33.842 31.700 0.121 0.000 0.879 163 V N 3.456 123.381 119.914 0.018 0.000 3.250 163 V HA 0.199 4.337 4.120 0.029 0.000 0.240 163 V C 1.190 177.279 176.094 -0.007 0.000 1.275 163 V CA 0.897 63.200 62.300 0.005 0.000 1.206 163 V CB -0.108 31.725 31.823 0.016 0.000 0.976 163 V HN 0.406 nan 8.190 nan 0.000 0.467 164 R N -1.560 118.922 120.500 -0.029 0.000 2.797 164 R HA 0.615 4.973 4.340 0.029 0.000 0.251 164 R C -1.237 175.000 176.300 -0.104 0.000 1.107 164 R CA -0.365 55.733 56.100 -0.004 0.000 1.084 164 R CB 1.018 31.302 30.300 -0.026 0.000 1.205 164 R HN 0.138 nan 8.270 nan 0.000 0.515 165 Y N -0.051 120.238 120.300 -0.017 0.000 2.618 165 Y HA 0.259 4.825 4.550 0.027 0.000 0.326 165 Y C 0.444 176.324 175.900 -0.033 0.000 1.168 165 Y CA -0.586 57.511 58.100 -0.005 0.000 1.269 165 Y CB 0.883 39.342 38.460 -0.001 0.000 1.388 165 Y HN 0.293 nan 8.280 nan 0.000 0.528 166 E N 1.480 121.772 120.200 0.154 0.000 2.390 166 E HA 0.063 4.431 4.350 0.029 0.000 0.261 166 E C 0.636 177.271 176.600 0.060 0.000 1.076 166 E CA 0.198 56.644 56.400 0.077 0.000 0.905 166 E CB 0.854 30.621 29.700 0.112 0.000 0.984 166 E HN 0.673 nan 8.360 nan 0.000 0.427 167 I N -1.615 118.960 120.570 0.008 0.000 3.883 167 I HA 0.094 4.282 4.170 0.029 0.000 0.326 167 I C 1.170 177.078 176.117 -0.348 0.000 1.283 167 I CA 0.129 61.421 61.300 -0.013 0.000 1.161 167 I CB 0.047 38.156 38.000 0.181 0.000 1.012 167 I HN 0.286 nan 8.210 nan 0.000 0.421 168 E N 1.718 121.567 120.200 -0.584 0.000 2.274 168 E HA -0.119 4.248 4.350 0.029 0.000 0.194 168 E C 2.055 178.266 176.600 -0.649 0.000 0.996 168 E CA 1.115 56.788 56.400 -1.211 0.000 0.840 168 E CB -0.057 29.299 29.700 -0.573 0.000 0.772 168 E HN 0.709 nan 8.360 nan 0.000 0.491 169 L N -0.751 120.298 121.223 -0.290 0.000 2.549 169 L HA -0.011 4.347 4.340 0.029 0.000 0.229 169 L C 0.910 177.715 176.870 -0.109 0.000 1.158 169 L CA 1.308 56.070 54.840 -0.131 0.000 0.842 169 L CB -0.065 41.971 42.059 -0.037 0.000 0.952 169 L HN -0.063 nan 8.230 nan 0.000 0.452 170 N N -1.148 117.489 118.700 -0.106 0.000 2.238 170 N HA 0.071 4.829 4.740 0.029 0.000 0.222 170 N C -0.620 175.026 175.510 0.227 0.000 1.133 170 N CA -0.031 53.033 53.050 0.023 0.000 0.854 170 N CB 0.375 38.891 38.487 0.048 0.000 1.041 170 N HN 0.303 nan 8.380 nan 0.000 0.510 171 Y N 0.947 121.277 120.300 0.051 0.000 2.921 171 Y HA 0.195 4.759 4.550 0.023 0.000 0.346 171 Y C -0.000 175.954 175.900 0.090 0.000 1.182 171 Y CA -1.871 56.272 58.100 0.071 0.000 1.319 171 Y CB -1.131 37.359 38.460 0.050 0.000 1.403 171 Y HN 0.062 nan 8.280 nan 0.000 0.554 172 Y N 1.855 122.228 120.300 0.123 0.000 2.511 172 Y HA 0.311 4.877 4.550 0.027 0.000 0.332 172 Y C 0.306 176.240 175.900 0.057 0.000 1.177 172 Y CA -0.246 57.876 58.100 0.037 0.000 1.422 172 Y CB 0.807 39.282 38.460 0.026 0.000 1.271 172 Y HN 0.305 nan 8.280 nan 0.000 0.550 173 S N 6.849 122.074 115.700 -0.791 0.000 2.619 173 S HA 0.428 4.915 4.470 0.029 0.000 0.280 173 S C -2.387 171.554 174.600 -1.098 0.000 1.150 173 S CA -1.401 56.290 58.200 -0.849 0.000 0.978 173 S CB 2.055 65.053 63.200 -0.336 0.000 1.041 173 S HN 0.444 nan 8.310 nan 0.000 0.485 174 P HA -0.082 nan 4.420 nan 0.000 0.220 174 P C 0.857 177.926 177.300 -0.385 0.000 1.144 174 P CA 1.027 63.688 63.100 -0.732 0.000 0.800 174 P CB 0.182 31.488 31.700 -0.656 0.000 0.772 175 K N -1.438 118.749 120.400 -0.354 0.000 2.379 175 K HA 0.171 4.509 4.320 0.029 0.000 0.194 175 K C 0.856 177.362 176.600 -0.158 0.000 1.031 175 K CA 0.396 56.558 56.287 -0.209 0.000 1.037 175 K CB 0.102 32.500 32.500 -0.169 0.000 0.824 175 K HN 0.062 nan 8.250 nan 0.000 0.516 176 S N 0.220 115.815 115.700 -0.176 0.000 2.526 176 S HA 0.304 4.792 4.470 0.029 0.000 0.293 176 S C 0.468 175.030 174.600 -0.063 0.000 1.092 176 S CA -0.676 57.467 58.200 -0.096 0.000 0.980 176 S CB 1.837 64.991 63.200 -0.076 0.000 1.048 176 S HN -0.050 nan 8.310 nan 0.000 0.483 177 K N 1.898 122.276 120.400 -0.037 0.000 2.459 177 K HA 0.128 4.465 4.320 0.029 0.000 0.193 177 K C -0.152 176.438 176.600 -0.017 0.000 1.030 177 K CA 0.329 56.605 56.287 -0.018 0.000 1.026 177 K CB 0.055 32.549 32.500 -0.010 0.000 0.809 177 K HN 0.527 nan 8.250 nan 0.000 0.504 178 K N 2.154 122.541 120.400 -0.022 0.000 2.383 178 K HA -0.023 4.315 4.320 0.029 0.000 0.286 178 K C -0.559 175.984 176.600 -0.094 0.000 1.051 178 K CA 0.268 56.538 56.287 -0.028 0.000 0.974 178 K CB 0.506 32.998 32.500 -0.012 0.000 0.968 178 K HN 0.154 nan 8.250 nan 0.000 0.475 179 D N 0.942 121.271 120.400 -0.119 0.000 2.835 179 D HA -0.138 4.520 4.640 0.029 0.000 0.230 179 D C -0.185 175.578 176.300 -0.895 0.000 1.130 179 D CA 1.314 55.057 54.000 -0.428 0.000 0.738 179 D CB -1.516 39.098 40.800 -0.310 0.000 1.090 179 D HN 0.740 nan 8.370 nan 0.000 0.433 180 T N -3.765 110.560 114.554 -0.382 0.000 2.930 180 T HA 0.761 5.128 4.350 0.029 0.000 0.290 180 T C -0.202 174.569 174.700 0.119 0.000 1.052 180 T CA -0.536 61.420 62.100 -0.240 0.000 1.017 180 T CB 3.349 72.159 68.868 -0.096 0.000 1.137 180 T HN 0.062 nan 8.240 nan 0.000 0.511 181 S N -0.404 115.405 115.700 0.182 0.000 2.636 181 S HA 0.737 5.225 4.470 0.029 0.000 0.268 181 S C -0.927 173.899 174.600 0.377 0.000 1.159 181 S CA -0.485 57.926 58.200 0.351 0.000 0.815 181 S CB 1.417 64.997 63.200 0.632 0.000 1.130 181 S HN 1.334 nan 8.310 nan 0.000 0.471 182 T N 0.409 115.186 114.554 0.373 0.000 2.929 182 T HA 0.574 4.942 4.350 0.029 0.000 0.284 182 T C -2.322 172.573 174.700 0.326 0.000 1.014 182 T CA -1.804 60.519 62.100 0.372 0.000 1.051 182 T CB 1.146 70.134 68.868 0.200 0.000 1.028 182 T HN 0.266 nan 8.240 nan 0.000 0.485 183 P HA -0.088 nan 4.420 nan 0.000 0.217 183 P C 1.531 178.756 177.300 -0.125 0.000 1.148 183 P CA 1.446 64.406 63.100 -0.234 0.000 0.828 183 P CB -0.167 31.338 31.700 -0.326 0.000 0.783 184 A N 0.028 122.778 122.820 -0.116 0.000 1.841 184 A HA -0.060 4.277 4.320 0.029 0.000 0.214 184 A C 2.358 179.696 177.584 -0.410 0.000 1.195 184 A CA 2.090 53.840 52.037 -0.478 0.000 0.611 184 A CB -1.633 17.220 19.000 -0.244 0.000 0.835 184 A HN 0.181 nan 8.150 nan 0.000 0.443 185 A N -1.289 121.464 122.820 -0.112 0.000 1.883 185 A HA -0.087 4.250 4.320 0.029 0.000 0.217 185 A C 2.066 179.659 177.584 0.016 0.000 1.186 185 A CA 1.713 53.730 52.037 -0.032 0.000 0.624 185 A CB -0.851 18.188 19.000 0.066 0.000 0.822 185 A HN 0.528 nan 8.150 nan 0.000 0.444 186 F N 0.746 120.679 119.950 -0.029 0.000 2.065 186 F HA -0.139 4.406 4.527 0.029 0.000 0.298 186 F C 2.536 178.279 175.800 -0.095 0.000 1.112 186 F CA 1.793 59.793 58.000 -0.000 0.000 1.212 186 F CB -0.780 38.322 39.000 0.170 0.000 0.975 186 F HN 0.251 nan 8.300 nan 0.000 0.476 187 G N -0.545 108.254 108.800 -0.002 0.000 2.459 187 G HA2 -0.316 3.662 3.960 0.029 0.000 0.217 187 G HA3 -0.316 3.662 3.960 0.029 0.000 0.217 187 G C 1.750 176.591 174.900 -0.099 0.000 1.183 187 G CA 1.082 46.148 45.100 -0.056 0.000 0.776 187 G HN 0.295 nan 8.290 nan 0.000 0.552 188 K N -0.519 119.724 120.400 -0.261 0.000 2.074 188 K HA -0.097 4.240 4.320 0.029 0.000 0.209 188 K C 2.804 179.358 176.600 -0.075 0.000 1.048 188 K CA 1.745 57.947 56.287 -0.143 0.000 0.926 188 K CB -0.333 32.060 32.500 -0.178 0.000 0.713 188 K HN 0.243 nan 8.250 nan 0.000 0.444 189 T N 1.243 115.727 114.554 -0.117 0.000 2.746 189 T HA -0.108 4.260 4.350 0.029 0.000 0.267 189 T C 1.607 176.241 174.700 -0.109 0.000 1.039 189 T CA 0.857 62.875 62.100 -0.136 0.000 1.142 189 T CB -0.125 68.605 68.868 -0.230 0.000 0.866 189 T HN 0.017 nan 8.240 nan 0.000 0.444 190 L N 1.981 123.143 121.223 -0.102 0.000 2.083 190 L HA -0.039 4.319 4.340 0.029 0.000 0.209 190 L C 2.180 179.170 176.870 0.201 0.000 1.083 190 L CA 1.548 56.419 54.840 0.051 0.000 0.752 190 L CB -0.946 41.112 42.059 -0.002 0.000 0.899 190 L HN 0.238 nan 8.230 nan 0.000 0.433 191 N N -0.377 118.403 118.700 0.133 0.000 2.039 191 N HA -0.206 4.552 4.740 0.029 0.000 0.193 191 N C 1.824 177.377 175.510 0.071 0.000 1.044 191 N CA 1.710 54.850 53.050 0.150 0.000 0.847 191 N CB -0.046 38.511 38.487 0.116 0.000 1.030 191 N HN 0.223 nan 8.380 nan 0.000 0.422 192 K N -0.122 120.295 120.400 0.028 0.000 2.063 192 K HA -0.091 4.246 4.320 0.029 0.000 0.208 192 K C 2.040 178.632 176.600 -0.013 0.000 1.048 192 K CA 0.917 57.204 56.287 0.000 0.000 0.928 192 K CB -0.209 32.281 32.500 -0.017 0.000 0.713 192 K HN 0.278 nan 8.250 nan 0.000 0.442 193 L N 0.274 121.486 121.223 -0.018 0.000 2.049 193 L HA -0.109 4.249 4.340 0.029 0.000 0.203 193 L C 2.212 179.057 176.870 -0.042 0.000 1.074 193 L CA 1.155 55.975 54.840 -0.033 0.000 0.749 193 L CB -0.053 41.978 42.059 -0.045 0.000 0.907 193 L HN 0.163 nan 8.230 nan 0.000 0.439 194 I N -1.350 119.194 120.570 -0.044 0.000 2.726 194 I HA -0.049 4.138 4.170 0.029 0.000 0.243 194 I C 2.617 178.602 176.117 -0.221 0.000 1.082 194 I CA 0.795 61.998 61.300 -0.163 0.000 1.447 194 I CB -0.361 37.476 38.000 -0.271 0.000 1.250 194 I HN 0.069 nan 8.210 nan 0.000 0.453 195 A N 0.280 122.986 122.820 -0.191 0.000 1.858 195 A HA -0.211 4.127 4.320 0.029 0.000 0.216 195 A C 1.734 179.280 177.584 -0.063 0.000 1.190 195 A CA 1.848 53.797 52.037 -0.147 0.000 0.617 195 A CB -0.723 18.300 19.000 0.038 0.000 0.827 195 A HN 0.539 nan 8.150 nan 0.000 0.443 196 N N -0.430 118.257 118.700 -0.021 0.000 2.635 196 N HA 0.320 5.078 4.740 0.029 0.000 0.307 196 N C 0.426 175.924 175.510 -0.020 0.000 1.433 196 N CA 0.094 53.136 53.050 -0.013 0.000 0.973 196 N CB 0.085 38.578 38.487 0.010 0.000 1.304 196 N HN 0.424 nan 8.380 nan 0.000 0.507 197 G N 0.250 109.028 108.800 -0.038 0.000 2.641 197 G HA2 0.166 4.143 3.960 0.029 0.000 0.239 197 G HA3 0.166 4.143 3.960 0.029 0.000 0.239 197 G C 0.334 175.216 174.900 -0.030 0.000 1.402 197 G CA -0.128 44.951 45.100 -0.034 0.000 1.046 197 G HN 0.140 nan 8.290 nan 0.000 0.565 198 K N -0.996 119.388 120.400 -0.027 0.000 2.387 198 K HA 0.374 4.712 4.320 0.029 0.000 0.203 198 K C 0.610 177.199 176.600 -0.019 0.000 1.030 198 K CA -0.240 56.035 56.287 -0.020 0.000 1.099 198 K CB -0.060 32.431 32.500 -0.014 0.000 0.863 198 K HN 0.283 nan 8.250 nan 0.000 0.529 199 L N 1.429 122.636 121.223 -0.026 0.000 2.483 199 L HA 0.053 4.410 4.340 0.029 0.000 0.275 199 L C 0.809 177.665 176.870 -0.024 0.000 1.220 199 L CA -0.238 54.590 54.840 -0.020 0.000 0.833 199 L CB 0.479 42.523 42.059 -0.025 0.000 1.102 199 L HN 0.150 nan 8.230 nan 0.000 0.490 200 S N 1.669 117.360 115.700 -0.015 0.000 2.603 200 S HA 0.090 4.578 4.470 0.029 0.000 0.268 200 S C 1.017 175.587 174.600 -0.050 0.000 1.317 200 S CA -0.632 57.552 58.200 -0.026 0.000 1.012 200 S CB 1.369 64.562 63.200 -0.013 0.000 0.926 200 S HN 0.689 nan 8.310 nan 0.000 0.539 201 K N 1.697 122.059 120.400 -0.063 0.000 2.015 201 K HA -0.242 4.096 4.320 0.029 0.000 0.216 201 K C 1.541 178.067 176.600 -0.123 0.000 1.052 201 K CA 2.646 58.882 56.287 -0.085 0.000 0.937 201 K CB -1.230 31.222 32.500 -0.081 0.000 0.719 201 K HN 0.809 nan 8.250 nan 0.000 0.446 202 E N 0.803 120.899 120.200 -0.173 0.000 2.038 202 E HA -0.138 4.230 4.350 0.029 0.000 0.195 202 E C 2.035 178.471 176.600 -0.273 0.000 1.000 202 E CA 1.689 57.869 56.400 -0.367 0.000 0.803 202 E CB -0.413 28.968 29.700 -0.532 0.000 0.750 202 E HN 0.412 nan 8.360 nan 0.000 0.448 203 N N 0.301 118.952 118.700 -0.080 0.000 2.171 203 N HA -0.119 4.638 4.740 0.029 0.000 0.184 203 N C 1.529 177.094 175.510 0.092 0.000 1.021 203 N CA 1.066 54.173 53.050 0.095 0.000 0.854 203 N CB -0.203 38.352 38.487 0.114 0.000 0.994 203 N HN 0.127 nan 8.380 nan 0.000 0.426 204 K N 1.375 121.772 120.400 -0.005 0.000 2.032 204 K HA -0.138 4.199 4.320 0.029 0.000 0.209 204 K C 1.936 178.503 176.600 -0.055 0.000 1.048 204 K CA 1.338 57.595 56.287 -0.049 0.000 0.927 204 K CB -0.016 32.435 32.500 -0.082 0.000 0.712 204 K HN 0.017 nan 8.250 nan 0.000 0.441 205 K N -0.066 120.297 120.400 -0.062 0.000 2.057 205 K HA -0.193 4.145 4.320 0.029 0.000 0.207 205 K C 2.101 178.704 176.600 0.004 0.000 1.049 205 K CA 1.537 57.788 56.287 -0.061 0.000 0.931 205 K CB -0.288 32.155 32.500 -0.095 0.000 0.714 205 K HN 0.203 nan 8.250 nan 0.000 0.440 206 F N 1.682 121.572 119.950 -0.099 0.000 2.069 206 F HA -0.238 4.307 4.527 0.029 0.000 0.298 206 F C 1.883 177.689 175.800 0.010 0.000 1.113 206 F CA 1.391 59.385 58.000 -0.011 0.000 1.214 206 F CB -0.591 38.465 39.000 0.094 0.000 0.978 206 F HN 0.060 nan 8.300 nan 0.000 0.474 207 L N 0.434 121.533 121.223 -0.206 0.000 2.056 207 L HA -0.122 4.235 4.340 0.029 0.000 0.207 207 L C 2.133 178.896 176.870 -0.179 0.000 1.078 207 L CA 1.730 56.399 54.840 -0.285 0.000 0.749 207 L CB -0.849 41.154 42.059 -0.094 0.000 0.901 207 L HN 0.295 nan 8.230 nan 0.000 0.433 208 L N -0.850 120.305 121.223 -0.113 0.000 2.056 208 L HA -0.167 4.190 4.340 0.029 0.000 0.207 208 L C 2.248 179.091 176.870 -0.046 0.000 1.078 208 L CA 1.164 55.968 54.840 -0.060 0.000 0.749 208 L CB -0.846 41.171 42.059 -0.071 0.000 0.901 208 L HN 0.277 nan 8.230 nan 0.000 0.433 209 D N 0.359 120.714 120.400 -0.074 0.000 2.104 209 D HA -0.168 4.490 4.640 0.029 0.000 0.194 209 D C 2.398 178.657 176.300 -0.069 0.000 0.994 209 D CA 1.146 55.112 54.000 -0.057 0.000 0.830 209 D CB -0.237 40.543 40.800 -0.034 0.000 0.959 209 D HN 0.213 nan 8.370 nan 0.000 0.452 210 L N 0.088 121.223 121.223 -0.146 0.000 2.012 210 L HA -0.195 4.162 4.340 0.029 0.000 0.210 210 L C 2.611 179.429 176.870 -0.087 0.000 1.073 210 L CA 1.135 55.882 54.840 -0.155 0.000 0.748 210 L CB -0.407 41.480 42.059 -0.287 0.000 0.891 210 L HN 0.052 nan 8.230 nan 0.000 0.431 211 M N -1.317 118.250 119.600 -0.055 0.000 2.279 211 M HA -0.200 4.297 4.480 0.029 0.000 0.264 211 M C 2.115 178.433 176.300 0.030 0.000 1.062 211 M CA 1.275 56.581 55.300 0.011 0.000 1.099 211 M CB -0.270 32.380 32.600 0.083 0.000 1.394 211 M HN 0.196 nan 8.290 nan 0.000 0.426 212 L N 0.586 121.824 121.223 0.025 0.000 2.131 212 L HA -0.021 4.336 4.340 0.029 0.000 0.206 212 L C 1.932 178.807 176.870 0.009 0.000 1.087 212 L CA 1.576 56.438 54.840 0.037 0.000 0.767 212 L CB -0.644 41.435 42.059 0.034 0.000 0.917 212 L HN 0.284 nan 8.230 nan 0.000 0.441 213 N N -0.434 118.257 118.700 -0.016 0.000 2.416 213 N HA -0.092 4.666 4.740 0.029 0.000 0.177 213 N C 0.543 176.029 175.510 -0.041 0.000 1.036 213 N CA 0.084 53.120 53.050 -0.024 0.000 0.901 213 N CB -0.254 38.217 38.487 -0.028 0.000 0.976 213 N HN 0.467 nan 8.380 nan 0.000 0.444 214 N N 1.612 120.281 118.700 -0.052 0.000 2.414 214 N HA -0.072 4.685 4.740 0.029 0.000 0.268 214 N C 0.459 175.938 175.510 -0.051 0.000 1.286 214 N CA 0.138 53.142 53.050 -0.076 0.000 0.896 214 N CB 0.555 39.005 38.487 -0.061 0.000 1.093 214 N HN -0.144 nan 8.380 nan 0.000 0.480 215 K N 1.643 122.008 120.400 -0.059 0.000 2.367 215 K HA 0.150 4.487 4.320 0.029 0.000 0.194 215 K C 1.541 178.120 176.600 -0.035 0.000 1.027 215 K CA 0.063 56.328 56.287 -0.037 0.000 1.075 215 K CB 0.287 32.767 32.500 -0.032 0.000 0.845 215 K HN 0.424 nan 8.250 nan 0.000 0.529 216 S N -0.284 115.385 115.700 -0.051 0.000 2.387 216 S HA -0.127 4.361 4.470 0.029 0.000 0.230 216 S C 1.406 175.992 174.600 -0.023 0.000 1.035 216 S CA 1.502 59.680 58.200 -0.038 0.000 1.014 216 S CB -0.127 63.043 63.200 -0.050 0.000 0.836 216 S HN 0.503 nan 8.310 nan 0.000 0.466 217 G N 0.282 109.069 108.800 -0.021 0.000 4.291 217 G HA2 0.249 4.227 3.960 0.029 0.000 0.304 217 G HA3 0.249 4.227 3.960 0.029 0.000 0.304 217 G C -0.134 174.756 174.900 -0.016 0.000 1.264 217 G CA -0.335 44.755 45.100 -0.017 0.000 1.039 217 G HN 0.161 nan 8.290 nan 0.000 0.578 218 D N 0.543 120.935 120.400 -0.013 0.000 2.264 218 D HA -0.092 4.566 4.640 0.029 0.000 0.208 218 D C 2.641 178.933 176.300 -0.013 0.000 0.966 218 D CA 1.565 55.559 54.000 -0.010 0.000 0.864 218 D CB 0.243 41.039 40.800 -0.007 0.000 0.933 218 D HN 0.439 nan 8.370 nan 0.000 0.499 219 T N -2.622 111.923 114.554 -0.016 0.000 3.107 219 T HA 0.218 4.585 4.350 0.029 0.000 0.249 219 T C 1.403 176.084 174.700 -0.032 0.000 1.096 219 T CA 0.013 62.101 62.100 -0.019 0.000 1.012 219 T CB 0.102 68.961 68.868 -0.014 0.000 0.977 219 T HN -0.009 nan 8.240 nan 0.000 0.527 220 L N -0.489 120.714 121.223 -0.034 0.000 2.638 220 L HA 0.528 4.885 4.340 0.029 0.000 0.205 220 L C 2.200 179.038 176.870 -0.052 0.000 1.696 220 L CA -0.845 53.966 54.840 -0.048 0.000 3.037 220 L CB -0.375 41.657 42.059 -0.044 0.000 2.844 220 L HN -0.098 nan 8.230 nan 0.000 0.836 221 I N 0.375 120.913 120.570 -0.054 0.000 2.118 221 I HA -0.313 3.874 4.170 0.029 0.000 0.241 221 I C 2.702 178.793 176.117 -0.043 0.000 1.070 221 I CA 1.537 62.803 61.300 -0.057 0.000 1.327 221 I CB -0.388 37.574 38.000 -0.063 0.000 1.034 221 I HN 0.507 nan 8.210 nan 0.000 0.405 222 K N 0.714 121.099 120.400 -0.025 0.000 2.113 222 K HA -0.295 4.043 4.320 0.029 0.000 0.208 222 K C 1.642 178.230 176.600 -0.021 0.000 1.047 222 K CA 2.281 58.563 56.287 -0.008 0.000 0.928 222 K CB -0.260 32.243 32.500 0.005 0.000 0.716 222 K HN 0.284 nan 8.250 nan 0.000 0.446 223 D N -1.157 119.226 120.400 -0.029 0.000 2.219 223 D HA -0.074 4.583 4.640 0.029 0.000 0.205 223 D C 1.561 177.834 176.300 -0.046 0.000 0.970 223 D CA 1.274 55.255 54.000 -0.031 0.000 0.851 223 D CB -0.006 40.778 40.800 -0.027 0.000 0.943 223 D HN 0.344 nan 8.370 nan 0.000 0.488 224 G N -0.230 108.533 108.800 -0.062 0.000 2.887 224 G HA2 0.146 4.124 3.960 0.029 0.000 0.211 224 G HA3 0.146 4.124 3.960 0.029 0.000 0.211 224 G C 0.634 175.459 174.900 -0.125 0.000 1.152 224 G CA 0.461 45.512 45.100 -0.082 0.000 0.769 224 G HN 0.270 nan 8.290 nan 0.000 0.541 225 V N -1.720 118.104 119.914 -0.151 0.000 2.904 225 V HA 0.589 4.726 4.120 0.029 0.000 0.305 225 V C -2.454 173.456 176.094 -0.305 0.000 1.067 225 V CA -2.580 59.539 62.300 -0.300 0.000 1.044 225 V CB 1.150 32.808 31.823 -0.275 0.000 1.050 225 V HN -0.086 nan 8.190 nan 0.000 0.475 226 P HA 0.125 nan 4.420 nan 0.000 0.266 226 P C 0.815 178.071 177.300 -0.072 0.000 1.195 226 P CA -0.302 62.615 63.100 -0.305 0.000 0.768 226 P CB 0.375 31.859 31.700 -0.360 0.000 0.838 227 K N 1.953 122.351 120.400 -0.004 0.000 2.107 227 K HA -0.247 4.091 4.320 0.029 0.000 0.211 227 K C 0.240 176.895 176.600 0.091 0.000 1.049 227 K CA 2.124 58.434 56.287 0.038 0.000 0.927 227 K CB -1.025 31.491 32.500 0.026 0.000 0.714 227 K HN 0.374 nan 8.250 nan 0.000 0.452 228 D N -0.402 120.088 120.400 0.151 0.000 2.587 228 D HA 0.163 4.820 4.640 0.029 0.000 0.233 228 D C -0.943 175.487 176.300 0.216 0.000 1.213 228 D CA -0.256 53.834 54.000 0.150 0.000 0.827 228 D CB 0.017 40.877 40.800 0.100 0.000 1.006 228 D HN 0.074 nan 8.370 nan 0.000 0.490 229 Y N 0.823 121.140 120.300 0.028 0.000 2.376 229 Y HA 0.434 5.001 4.550 0.029 0.000 0.325 229 Y C 0.521 176.456 175.900 0.058 0.000 1.199 229 Y CA -0.686 57.440 58.100 0.043 0.000 1.206 229 Y CB 1.060 39.536 38.460 0.025 0.000 1.229 229 Y HN -0.336 nan 8.280 nan 0.000 0.480 230 K N 1.690 122.210 120.400 0.201 0.000 2.274 230 K HA 0.649 4.986 4.320 0.029 0.000 0.262 230 K C -1.618 175.136 176.600 0.256 0.000 0.961 230 K CA -0.638 55.770 56.287 0.202 0.000 0.833 230 K CB 1.552 34.151 32.500 0.164 0.000 1.102 230 K HN 0.323 nan 8.250 nan 0.000 0.436 231 V N 2.187 122.210 119.914 0.182 0.000 2.444 231 V HA 0.512 4.650 4.120 0.029 0.000 0.294 231 V C -0.682 175.496 176.094 0.139 0.000 1.022 231 V CA -0.964 61.417 62.300 0.135 0.000 0.850 231 V CB 1.609 33.477 31.823 0.075 0.000 0.992 231 V HN 0.861 nan 8.190 nan 0.000 0.426 232 A N 4.456 127.381 122.820 0.175 0.000 2.511 232 A HA 0.712 5.049 4.320 0.029 0.000 0.340 232 A C -0.247 177.425 177.584 0.146 0.000 1.396 232 A CA -0.530 51.627 52.037 0.199 0.000 0.887 232 A CB 0.018 19.226 19.000 0.347 0.000 1.145 232 A HN 0.853 nan 8.150 nan 0.000 0.497 233 D N 0.974 121.417 120.400 0.071 0.000 2.553 233 D HA 0.686 5.344 4.640 0.029 0.000 0.249 233 D C -0.734 175.589 176.300 0.038 0.000 1.062 233 D CA -0.730 53.286 54.000 0.027 0.000 1.085 233 D CB 1.561 42.355 40.800 -0.010 0.000 1.350 233 D HN 0.118 nan 8.370 nan 0.000 0.575 234 K N 0.109 120.528 120.400 0.031 0.000 2.601 234 K HA 0.343 4.681 4.320 0.029 0.000 0.249 234 K C -0.978 175.644 176.600 0.036 0.000 0.966 234 K CA -0.454 55.858 56.287 0.041 0.000 0.827 234 K CB 1.465 34.011 32.500 0.077 0.000 1.178 234 K HN 0.552 nan 8.250 nan 0.000 0.437 235 S N 1.699 117.412 115.700 0.021 0.000 2.730 235 S HA 0.940 5.427 4.470 0.029 0.000 0.284 235 S C 0.201 174.814 174.600 0.022 0.000 1.153 235 S CA -0.165 58.043 58.200 0.014 0.000 0.995 235 S CB 1.479 64.677 63.200 -0.003 0.000 1.058 235 S HN 0.835 nan 8.310 nan 0.000 0.552 236 G N -0.763 108.042 108.800 0.008 0.000 2.576 236 G HA2 0.557 4.535 3.960 0.029 0.000 0.290 236 G HA3 0.557 4.535 3.960 0.029 0.000 0.290 236 G C -2.120 172.768 174.900 -0.021 0.000 1.442 236 G CA -0.649 44.451 45.100 0.001 0.000 0.792 236 G HN 0.804 nan 8.290 nan 0.000 0.491 237 Q N -0.464 119.320 119.800 -0.028 0.000 2.364 237 Q HA 0.552 4.909 4.340 0.029 0.000 0.251 237 Q C -0.583 175.406 176.000 -0.019 0.000 0.927 237 Q CA -0.669 55.117 55.803 -0.029 0.000 0.924 237 Q CB 1.875 30.597 28.738 -0.026 0.000 1.419 237 Q HN 1.143 nan 8.270 nan 0.000 0.427 238 A N 3.474 126.289 122.820 -0.009 0.000 2.351 238 A HA 0.377 4.715 4.320 0.029 0.000 0.257 238 A C 1.051 178.682 177.584 0.078 0.000 1.087 238 A CA -0.309 51.758 52.037 0.050 0.000 0.798 238 A CB 0.221 19.267 19.000 0.077 0.000 1.033 238 A HN 0.918 nan 8.150 nan 0.000 0.488 239 I N 0.369 121.010 120.570 0.118 0.000 2.264 239 I HA -0.154 4.033 4.170 0.029 0.000 0.248 239 I C 1.395 177.547 176.117 0.058 0.000 1.111 239 I CA 1.699 63.046 61.300 0.078 0.000 1.382 239 I CB -0.732 37.319 38.000 0.086 0.000 1.060 239 I HN 0.793 nan 8.210 nan 0.000 0.418 240 T N -3.736 110.900 114.554 0.137 0.000 2.950 240 T HA 0.415 4.782 4.350 0.029 0.000 0.288 240 T C -0.110 174.740 174.700 0.251 0.000 1.035 240 T CA -0.552 61.604 62.100 0.093 0.000 1.028 240 T CB 1.597 70.563 68.868 0.164 0.000 1.109 240 T HN 0.207 nan 8.240 nan 0.000 0.514 241 Y N -0.253 120.125 120.300 0.129 0.000 3.825 241 Y HA -0.140 4.428 4.550 0.031 0.000 0.221 241 Y C 1.459 177.439 175.900 0.133 0.000 1.195 241 Y CA 0.856 59.050 58.100 0.157 0.000 1.699 241 Y CB -2.467 36.179 38.460 0.309 0.000 1.531 241 Y HN 1.545 nan 8.280 nan 0.000 0.640 242 A N -1.229 121.657 122.820 0.110 0.000 2.748 242 A HA -0.242 4.096 4.320 0.029 0.000 0.297 242 A C 0.856 178.502 177.584 0.103 0.000 1.508 242 A CA 1.035 53.126 52.037 0.090 0.000 0.799 242 A CB -1.694 17.360 19.000 0.091 0.000 1.011 242 A HN 0.732 nan 8.150 nan 0.000 0.500 243 S N -0.237 115.529 115.700 0.110 0.000 2.519 243 S HA 0.355 4.843 4.470 0.029 0.000 0.310 243 S C 0.377 174.976 174.600 -0.002 0.000 1.201 243 S CA 0.349 58.569 58.200 0.033 0.000 1.179 243 S CB 0.182 63.347 63.200 -0.057 0.000 1.104 243 S HN 0.702 nan 8.310 nan 0.000 0.527 244 R N 3.335 123.839 120.500 0.005 0.000 2.561 244 R HA 0.501 4.858 4.340 0.029 0.000 0.297 244 R C -1.228 175.066 176.300 -0.009 0.000 0.969 244 R CA -0.456 55.638 56.100 -0.011 0.000 0.879 244 R CB 0.594 30.889 30.300 -0.009 0.000 1.178 244 R HN 0.472 nan 8.270 nan 0.000 0.445 245 N N 1.924 120.620 118.700 -0.005 0.000 2.357 245 N HA 0.368 5.125 4.740 0.029 0.000 0.284 245 N C -1.770 173.751 175.510 0.019 0.000 1.236 245 N CA -0.769 52.310 53.050 0.048 0.000 0.774 245 N CB 2.094 40.644 38.487 0.105 0.000 1.534 245 N HN 0.539 nan 8.380 nan 0.000 0.478 246 D N 0.085 120.492 120.400 0.013 0.000 2.970 246 D HA 0.408 5.065 4.640 0.029 0.000 0.230 246 D C -1.475 174.794 176.300 -0.053 0.000 1.276 246 D CA -0.513 53.474 54.000 -0.021 0.000 0.910 246 D CB 1.612 42.389 40.800 -0.039 0.000 1.590 246 D HN 0.287 nan 8.370 nan 0.000 0.551 247 V N 0.920 120.812 119.914 -0.036 0.000 2.604 247 V HA 1.061 5.198 4.120 0.029 0.000 0.305 247 V C -0.848 175.158 176.094 -0.146 0.000 1.043 247 V CA -0.330 61.922 62.300 -0.080 0.000 0.888 247 V CB 0.999 32.842 31.823 0.034 0.000 0.995 247 V HN 0.786 nan 8.190 nan 0.000 0.429 248 A N 4.063 126.705 122.820 -0.296 0.000 2.609 248 A HA 0.910 5.247 4.320 0.029 0.000 0.291 248 A C -1.571 175.579 177.584 -0.724 0.000 1.096 248 A CA -0.607 51.210 52.037 -0.367 0.000 0.684 248 A CB 1.652 20.551 19.000 -0.168 0.000 1.282 248 A HN 0.934 nan 8.150 nan 0.000 0.412 249 F N 0.826 120.693 119.950 -0.138 0.000 2.361 249 F HA 0.550 5.094 4.527 0.029 0.000 0.364 249 F C 0.020 175.543 175.800 -0.463 0.000 1.117 249 F CA -0.569 57.241 58.000 -0.317 0.000 1.071 249 F CB 1.957 40.810 39.000 -0.246 0.000 1.188 249 F HN 0.237 nan 8.300 nan 0.000 0.464 250 V N 4.241 123.878 119.914 -0.462 0.000 2.448 250 V HA 0.339 4.477 4.120 0.029 0.000 0.295 250 V C -1.019 174.789 176.094 -0.477 0.000 1.025 250 V CA -1.081 61.038 62.300 -0.302 0.000 0.859 250 V CB 1.297 33.044 31.823 -0.128 0.000 0.988 250 V HN 0.473 nan 8.190 nan 0.000 0.431 251 Y N 5.498 125.760 120.300 -0.063 0.000 2.402 251 Y HA 0.446 5.013 4.550 0.029 0.000 0.332 251 Y C -2.285 173.357 175.900 -0.429 0.000 0.960 251 Y CA -3.100 54.897 58.100 -0.172 0.000 1.228 251 Y CB 1.231 39.632 38.460 -0.099 0.000 1.120 251 Y HN 0.475 nan 8.280 nan 0.000 0.491 252 P HA -0.088 nan 4.420 nan 0.000 0.264 252 P C -0.345 176.589 177.300 -0.610 0.000 1.183 252 P CA -0.275 62.127 63.100 -1.164 0.000 0.763 252 P CB 0.578 31.942 31.700 -0.561 0.000 0.807 253 K N 3.121 123.147 120.400 -0.623 0.000 2.440 253 K HA 0.116 4.453 4.320 0.029 0.000 0.275 253 K C 0.937 177.464 176.600 -0.121 0.000 1.082 253 K CA 0.850 57.040 56.287 -0.162 0.000 1.135 253 K CB -1.314 31.199 32.500 0.020 0.000 0.864 253 K HN 0.768 nan 8.250 nan 0.000 0.479 254 G N 2.701 111.450 108.800 -0.084 0.000 2.147 254 G HA2 -0.325 3.652 3.960 0.029 0.000 0.244 254 G HA3 -0.325 3.652 3.960 0.029 0.000 0.244 254 G C -0.351 174.514 174.900 -0.058 0.000 1.005 254 G CA 0.534 45.600 45.100 -0.057 0.000 0.713 254 G HN 0.760 nan 8.290 nan 0.000 0.515 255 Q N -0.097 119.659 119.800 -0.072 0.000 2.292 255 Q HA 0.670 5.028 4.340 0.029 0.000 0.270 255 Q C 1.236 177.246 176.000 0.017 0.000 1.024 255 Q CA 0.185 55.962 55.803 -0.043 0.000 0.768 255 Q CB 1.500 30.192 28.738 -0.076 0.000 1.250 255 Q HN 0.548 nan 8.270 nan 0.000 0.447 256 S N 3.298 119.010 115.700 0.019 0.000 2.357 256 S HA -0.038 4.450 4.470 0.029 0.000 0.221 256 S C 0.331 175.024 174.600 0.155 0.000 1.031 256 S CA 0.772 58.993 58.200 0.035 0.000 0.982 256 S CB -0.005 63.189 63.200 -0.010 0.000 0.853 256 S HN 0.716 nan 8.310 nan 0.000 0.458 257 E N 3.153 123.414 120.200 0.102 0.000 2.373 257 E HA 0.329 4.696 4.350 0.029 0.000 0.267 257 E C -2.415 174.227 176.600 0.070 0.000 1.032 257 E CA -2.005 54.452 56.400 0.096 0.000 0.889 257 E CB 0.895 30.606 29.700 0.018 0.000 0.984 257 E HN 0.404 nan 8.360 nan 0.000 0.425 258 P HA 0.262 nan 4.420 nan 0.000 0.285 258 P C -0.882 176.248 177.300 -0.285 0.000 1.269 258 P CA -0.440 62.416 63.100 -0.407 0.000 0.844 258 P CB 0.956 32.307 31.700 -0.582 0.000 1.094 259 I N 1.164 121.498 120.570 -0.394 0.000 2.315 259 I HA 0.158 4.346 4.170 0.029 0.000 0.291 259 I C 0.182 176.087 176.117 -0.354 0.000 1.006 259 I CA -0.753 60.287 61.300 -0.433 0.000 1.265 259 I CB 1.267 38.870 38.000 -0.662 0.000 1.387 259 I HN 0.021 nan 8.210 nan 0.000 0.475 260 V N 7.401 127.148 119.914 -0.278 0.000 2.470 260 V HA 0.209 4.347 4.120 0.029 0.000 0.276 260 V C -0.210 175.725 176.094 -0.264 0.000 1.040 260 V CA -0.324 61.801 62.300 -0.291 0.000 1.008 260 V CB 0.991 32.748 31.823 -0.109 0.000 0.990 260 V HN 0.416 nan 8.190 nan 0.000 0.477 261 L N 7.316 128.357 121.223 -0.302 0.000 2.404 261 L HA 0.650 5.008 4.340 0.029 0.000 0.272 261 L C -0.614 176.129 176.870 -0.211 0.000 0.980 261 L CA -0.060 54.650 54.840 -0.217 0.000 0.836 261 L CB 1.892 43.829 42.059 -0.203 0.000 1.238 261 L HN 0.394 nan 8.230 nan 0.000 0.408 262 V N 6.881 126.688 119.914 -0.179 0.000 2.357 262 V HA 0.520 4.658 4.120 0.029 0.000 0.284 262 V C -0.025 175.823 176.094 -0.410 0.000 1.018 262 V CA -0.322 61.782 62.300 -0.326 0.000 0.841 262 V CB 1.465 33.058 31.823 -0.383 0.000 0.991 262 V HN 0.609 nan 8.190 nan 0.000 0.437 263 I N 5.661 126.004 120.570 -0.380 0.000 2.410 263 I HA 0.493 4.680 4.170 0.029 0.000 0.286 263 I C -1.096 174.876 176.117 -0.243 0.000 1.009 263 I CA -0.249 60.863 61.300 -0.313 0.000 1.111 263 I CB 1.481 39.378 38.000 -0.170 0.000 1.262 263 I HN 0.356 nan 8.210 nan 0.000 0.443 264 F N 3.614 123.315 119.950 -0.416 0.000 2.469 264 F HA 0.651 5.197 4.527 0.031 0.000 0.332 264 F C 0.620 176.101 175.800 -0.532 0.000 1.103 264 F CA -1.219 56.422 58.000 -0.599 0.000 0.979 264 F CB 2.082 40.444 39.000 -1.064 0.000 1.137 264 F HN 0.344 nan 8.300 nan 0.000 0.463 265 T N 0.502 115.039 114.554 -0.028 0.000 2.903 265 T HA 0.800 5.167 4.350 0.029 0.000 0.299 265 T C -1.021 173.833 174.700 0.257 0.000 1.093 265 T CA -0.733 61.443 62.100 0.127 0.000 1.002 265 T CB 2.615 71.510 68.868 0.044 0.000 1.127 265 T HN 0.716 nan 8.240 nan 0.000 0.488 266 N N 0.007 118.926 118.700 0.366 0.000 3.020 266 N HA 0.578 5.336 4.740 0.029 0.000 0.248 266 N C -1.786 173.944 175.510 0.365 0.000 1.480 266 N CA -0.994 52.242 53.050 0.310 0.000 0.874 266 N CB 1.371 40.007 38.487 0.248 0.000 1.433 266 N HN 0.721 nan 8.380 nan 0.000 0.530 267 K N -0.983 119.639 120.400 0.369 0.000 2.439 267 K HA 0.364 4.701 4.320 0.029 0.000 0.260 267 K C -0.343 176.514 176.600 0.429 0.000 1.032 267 K CA -0.699 55.807 56.287 0.364 0.000 0.882 267 K CB 1.360 33.990 32.500 0.216 0.000 1.420 267 K HN 0.494 nan 8.250 nan 0.000 0.455 268 D N 0.747 121.356 120.400 0.348 0.000 2.097 268 D HA -0.076 4.582 4.640 0.029 0.000 0.195 268 D C -0.035 176.472 176.300 0.344 0.000 0.989 268 D CA 1.479 55.668 54.000 0.315 0.000 0.827 268 D CB 0.201 41.134 40.800 0.222 0.000 0.966 268 D HN 0.301 nan 8.370 nan 0.000 0.456 269 N N 0.915 119.719 118.700 0.175 0.000 2.443 269 N HA 0.036 4.793 4.740 0.029 0.000 0.295 269 N C 0.968 176.200 175.510 -0.464 0.000 1.076 269 N CA -0.273 52.761 53.050 -0.026 0.000 0.919 269 N CB 2.442 40.916 38.487 -0.022 0.000 1.176 269 N HN -0.051 nan 8.380 nan 0.000 0.487 270 K N 1.088 120.968 120.400 -0.866 0.000 2.052 270 K HA -0.211 4.127 4.320 0.029 0.000 0.215 270 K C 1.265 177.509 176.600 -0.593 0.000 1.053 270 K CA 2.070 57.620 56.287 -1.228 0.000 0.934 270 K CB -0.061 32.100 32.500 -0.566 0.000 0.717 270 K HN 0.624 nan 8.250 nan 0.000 0.450 271 S N 0.303 115.815 115.700 -0.314 0.000 2.631 271 S HA 0.042 4.529 4.470 0.029 0.000 0.217 271 S C -0.130 174.402 174.600 -0.113 0.000 0.958 271 S CA -0.390 57.709 58.200 -0.168 0.000 0.920 271 S CB -0.010 63.126 63.200 -0.107 0.000 0.776 271 S HN 0.145 nan 8.310 nan 0.000 0.517 272 D N 2.899 123.229 120.400 -0.117 0.000 2.455 272 D HA 0.206 4.863 4.640 0.029 0.000 0.241 272 D C -0.035 176.257 176.300 -0.014 0.000 1.138 272 D CA 0.522 54.501 54.000 -0.034 0.000 0.877 272 D CB 0.706 41.513 40.800 0.013 0.000 1.187 272 D HN 0.382 nan 8.370 nan 0.000 0.451 273 K N 3.055 123.458 120.400 0.004 0.000 2.118 273 K HA 0.373 4.710 4.320 0.029 0.000 0.267 273 K C -2.010 174.609 176.600 0.032 0.000 0.991 273 K CA -1.376 54.919 56.287 0.013 0.000 0.916 273 K CB 1.258 33.765 32.500 0.012 0.000 1.041 273 K HN 0.303 nan 8.250 nan 0.000 0.455 274 P HA 0.110 nan 4.420 nan 0.000 0.281 274 P C -1.233 176.081 177.300 0.023 0.000 1.264 274 P CA -0.538 62.579 63.100 0.029 0.000 0.824 274 P CB 0.752 32.462 31.700 0.016 0.000 1.092 275 N N 1.316 120.022 118.700 0.009 0.000 2.479 275 N HA 0.085 4.843 4.740 0.029 0.000 0.261 275 N C 0.214 175.667 175.510 -0.096 0.000 0.979 275 N CA -0.177 52.880 53.050 0.011 0.000 0.930 275 N CB 0.629 39.202 38.487 0.143 0.000 1.172 275 N HN 0.133 nan 8.380 nan 0.000 0.499 276 D N 2.183 122.549 120.400 -0.057 0.000 2.178 276 D HA -0.140 4.518 4.640 0.029 0.000 0.201 276 D C 1.372 177.597 176.300 -0.125 0.000 0.980 276 D CA 1.129 55.080 54.000 -0.081 0.000 0.842 276 D CB 0.379 41.155 40.800 -0.041 0.000 0.948 276 D HN 0.540 nan 8.370 nan 0.000 0.472 277 K N 0.324 120.665 120.400 -0.099 0.000 2.281 277 K HA -0.143 4.194 4.320 0.029 0.000 0.203 277 K C 1.844 178.269 176.600 -0.293 0.000 1.046 277 K CA 0.376 56.615 56.287 -0.081 0.000 0.938 277 K CB -0.263 32.282 32.500 0.074 0.000 0.737 277 K HN 0.045 nan 8.250 nan 0.000 0.458 278 L N 0.869 121.699 121.223 -0.655 0.000 1.990 278 L HA -0.160 4.198 4.340 0.029 0.000 0.213 278 L C 1.766 178.395 176.870 -0.403 0.000 1.072 278 L CA 1.855 56.112 54.840 -0.970 0.000 0.755 278 L CB -0.482 41.052 42.059 -0.875 0.000 0.889 278 L HN 0.261 nan 8.230 nan 0.000 0.432 279 I N -1.066 119.352 120.570 -0.252 0.000 2.252 279 I HA -0.266 3.922 4.170 0.029 0.000 0.245 279 I C 2.690 178.730 176.117 -0.128 0.000 1.102 279 I CA 1.396 62.602 61.300 -0.157 0.000 1.385 279 I CB -0.598 37.334 38.000 -0.113 0.000 1.064 279 I HN 0.383 nan 8.210 nan 0.000 0.414 280 S N 0.477 116.107 115.700 -0.117 0.000 2.370 280 S HA -0.233 4.255 4.470 0.029 0.000 0.226 280 S C 1.951 176.506 174.600 -0.076 0.000 1.033 280 S CA 1.698 59.849 58.200 -0.082 0.000 1.011 280 S CB -0.221 62.943 63.200 -0.060 0.000 0.852 280 S HN 0.448 nan 8.310 nan 0.000 0.457 281 E N -0.391 119.764 120.200 -0.076 0.000 2.158 281 E HA -0.052 4.315 4.350 0.029 0.000 0.191 281 E C 2.094 178.653 176.600 -0.068 0.000 0.982 281 E CA 1.354 57.730 56.400 -0.041 0.000 0.823 281 E CB -0.212 29.511 29.700 0.039 0.000 0.766 281 E HN 0.538 nan 8.360 nan 0.000 0.468 282 T N 1.120 115.614 114.554 -0.100 0.000 2.777 282 T HA -0.125 4.242 4.350 0.029 0.000 0.266 282 T C 2.033 176.674 174.700 -0.099 0.000 1.040 282 T CA 1.154 63.189 62.100 -0.109 0.000 1.141 282 T CB -0.148 68.651 68.868 -0.115 0.000 0.868 282 T HN 0.208 nan 8.240 nan 0.000 0.444 283 A N 1.986 124.750 122.820 -0.093 0.000 1.877 283 A HA -0.114 4.224 4.320 0.029 0.000 0.216 283 A C 2.297 179.831 177.584 -0.083 0.000 1.186 283 A CA 1.384 53.371 52.037 -0.083 0.000 0.620 283 A CB -0.500 18.449 19.000 -0.084 0.000 0.822 283 A HN 0.194 nan 8.150 nan 0.000 0.443 284 K N 0.176 120.521 120.400 -0.091 0.000 2.059 284 K HA -0.181 4.156 4.320 0.029 0.000 0.212 284 K C 2.452 178.999 176.600 -0.089 0.000 1.050 284 K CA 1.842 58.070 56.287 -0.098 0.000 0.927 284 K CB -0.529 31.924 32.500 -0.078 0.000 0.714 284 K HN 0.489 nan 8.250 nan 0.000 0.447 285 S N 0.020 115.669 115.700 -0.086 0.000 2.344 285 S HA -0.108 4.380 4.470 0.029 0.000 0.217 285 S C 2.132 176.673 174.600 -0.099 0.000 1.033 285 S CA 1.633 59.775 58.200 -0.096 0.000 1.017 285 S CB -0.359 62.773 63.200 -0.114 0.000 0.941 285 S HN 0.113 nan 8.310 nan 0.000 0.430 286 V N 1.993 121.854 119.914 -0.089 0.000 2.324 286 V HA -0.193 3.945 4.120 0.029 0.000 0.250 286 V C 2.653 178.765 176.094 0.031 0.000 1.060 286 V CA 2.149 64.413 62.300 -0.060 0.000 1.042 286 V CB -0.712 31.104 31.823 -0.012 0.000 0.650 286 V HN 0.461 nan 8.190 nan 0.000 0.450 287 M N -0.488 119.157 119.600 0.076 0.000 2.267 287 M HA -0.107 4.391 4.480 0.029 0.000 0.263 287 M C 1.955 178.325 176.300 0.117 0.000 1.063 287 M CA 1.371 56.781 55.300 0.184 0.000 1.090 287 M CB -0.877 31.724 32.600 0.002 0.000 1.392 287 M HN 0.163 nan 8.290 nan 0.000 0.422 288 K N 0.362 120.752 120.400 -0.017 0.000 2.103 288 K HA -0.116 4.222 4.320 0.029 0.000 0.207 288 K C 1.603 178.148 176.600 -0.091 0.000 1.048 288 K CA 1.091 57.348 56.287 -0.050 0.000 0.930 288 K CB -0.676 31.776 32.500 -0.079 0.000 0.716 288 K HN 0.443 nan 8.250 nan 0.000 0.444 289 E N -0.149 119.913 120.200 -0.230 0.000 2.478 289 E HA -0.031 4.337 4.350 0.029 0.000 0.198 289 E C 0.308 176.588 176.600 -0.533 0.000 1.046 289 E CA 0.396 56.539 56.400 -0.428 0.000 0.870 289 E CB -0.114 29.172 29.700 -0.690 0.000 0.818 289 E HN 0.135 nan 8.360 nan 0.000 0.527 290 F N 0.000 119.943 119.950 -0.011 0.000 2.286 290 F HA 0.000 4.544 4.527 0.029 0.000 0.279 290 F CA 0.000 58.001 58.000 0.002 0.000 1.383 290 F CB 0.000 39.007 39.000 0.011 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574