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 1yb1_1_A DATA FIRST_RESID 25 DATA SEQUENCE RRKSVTGEIV LITGAGHGIG RLTAYEFAKL KSKLVLWDIN KHGLEETAAK DATA SEQUENCE CKGLGAKVHT FVVDCSNRED IYSSAKKVKA EIGDVSILVN NAGVVYTSDL DATA SEQUENCE FATQDPQIEK TFEVNVLAHF WTTKAFLPAM TKNNHGHIVT VASAAXHVSV DATA SEQUENCE PFLLAYCSSK FAAVGFHKTL TDELAALQIT GVKTTCLCPN FVNTGFIKNP DATA SEQUENCE STSLGPTLEP EEVVNRLMHG ILTEQKMIFI PSSIAFLTTL ERIL 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 25 R HA 0.000 nan 4.340 nan 0.000 0.208 25 R C 0.000 176.279 176.300 -0.036 0.000 0.893 25 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 25 R CB 0.000 30.306 30.300 0.011 0.000 0.687 26 R N 2.820 123.302 120.500 -0.029 0.000 2.312 26 R HA 0.382 4.694 4.340 -0.047 0.000 0.311 26 R C -0.539 175.750 176.300 -0.018 0.000 1.004 26 R CA -0.755 55.319 56.100 -0.043 0.000 0.902 26 R CB 1.005 31.283 30.300 -0.037 0.000 1.073 26 R HN 0.313 nan 8.270 nan 0.000 0.457 27 K N 0.396 120.790 120.400 -0.009 0.000 2.258 27 K HA 0.310 4.602 4.320 -0.047 0.000 0.264 27 K C 0.264 176.879 176.600 0.024 0.000 1.007 27 K CA -0.366 55.932 56.287 0.018 0.000 0.941 27 K CB 1.042 33.569 32.500 0.044 0.000 0.966 27 K HN 0.414 nan 8.250 nan 0.000 0.480 28 S N 0.866 116.587 115.700 0.036 0.000 2.545 28 S HA 0.135 4.577 4.470 -0.047 0.000 0.275 28 S C 0.467 175.111 174.600 0.073 0.000 1.299 28 S CA -0.667 57.557 58.200 0.041 0.000 1.048 28 S CB 0.612 63.832 63.200 0.034 0.000 0.938 28 S HN 0.626 nan 8.310 nan 0.000 0.496 29 V N 1.998 121.963 119.914 0.084 0.000 3.159 29 V HA 0.371 4.463 4.120 -0.047 0.000 0.333 29 V C 0.460 176.619 176.094 0.109 0.000 1.424 29 V CA -0.464 61.912 62.300 0.128 0.000 1.125 29 V CB -0.505 31.446 31.823 0.214 0.000 1.075 29 V HN 0.718 nan 8.190 nan 0.000 0.482 30 T N 2.583 117.182 114.554 0.075 0.000 2.908 30 T HA 0.424 4.746 4.350 -0.047 0.000 0.301 30 T C 1.483 176.215 174.700 0.053 0.000 1.019 30 T CA 1.444 63.580 62.100 0.059 0.000 1.152 30 T CB 0.507 69.399 68.868 0.039 0.000 0.966 30 T HN 1.358 nan 8.240 nan 0.000 0.540 31 G N 2.956 111.786 108.800 0.050 0.000 2.220 31 G HA2 -0.237 3.695 3.960 -0.047 0.000 0.269 31 G HA3 -0.237 3.695 3.960 -0.047 0.000 0.269 31 G C 0.120 175.043 174.900 0.038 0.000 0.977 31 G CA -0.066 45.058 45.100 0.040 0.000 0.634 31 G HN 0.706 nan 8.290 nan 0.000 0.539 32 E N 0.103 120.333 120.200 0.050 0.000 2.373 32 E HA 0.315 4.637 4.350 -0.047 0.000 0.267 32 E C 0.755 177.348 176.600 -0.012 0.000 1.032 32 E CA -0.245 56.180 56.400 0.042 0.000 0.889 32 E CB 0.901 30.643 29.700 0.070 0.000 0.984 32 E HN 0.431 nan 8.360 nan 0.000 0.425 33 I N 2.830 123.375 120.570 -0.042 0.000 2.363 33 I HA 0.021 4.163 4.170 -0.047 0.000 0.292 33 I C -0.226 175.764 176.117 -0.211 0.000 1.075 33 I CA -0.322 60.917 61.300 -0.101 0.000 1.333 33 I CB 0.487 38.432 38.000 -0.092 0.000 1.415 33 I HN 0.002 nan 8.210 nan 0.000 0.502 34 V N 8.014 127.763 119.914 -0.275 0.000 2.384 34 V HA 0.369 4.461 4.120 -0.047 0.000 0.287 34 V C -0.148 175.676 176.094 -0.451 0.000 1.020 34 V CA -0.601 61.421 62.300 -0.464 0.000 0.850 34 V CB 1.875 33.257 31.823 -0.734 0.000 0.987 34 V HN 0.508 nan 8.190 nan 0.000 0.436 35 L N 6.638 127.542 121.223 -0.531 0.000 2.313 35 L HA 0.678 4.990 4.340 -0.047 0.000 0.283 35 L C -0.912 175.644 176.870 -0.522 0.000 1.013 35 L CA -0.293 54.200 54.840 -0.579 0.000 0.816 35 L CB 1.187 42.731 42.059 -0.858 0.000 1.236 35 L HN 0.566 nan 8.230 nan 0.000 0.419 36 I N 4.089 124.417 120.570 -0.404 0.000 2.418 36 I HA 0.305 4.447 4.170 -0.047 0.000 0.287 36 I C 0.184 176.191 176.117 -0.183 0.000 1.008 36 I CA -0.502 60.629 61.300 -0.282 0.000 1.104 36 I CB 2.133 40.011 38.000 -0.204 0.000 1.264 36 I HN 0.575 nan 8.210 nan 0.000 0.438 37 T N 1.431 115.898 114.554 -0.146 0.000 2.913 37 T HA 0.521 4.842 4.350 -0.047 0.000 0.287 37 T C 1.001 175.717 174.700 0.025 0.000 1.008 37 T CA 0.110 62.228 62.100 0.029 0.000 1.067 37 T CB 1.570 70.475 68.868 0.062 0.000 0.996 37 T HN 1.074 nan 8.240 nan 0.000 0.513 38 G N 0.914 109.778 108.800 0.106 0.000 2.221 38 G HA2 -0.080 3.851 3.960 -0.047 0.000 0.265 38 G HA3 -0.080 3.851 3.960 -0.047 0.000 0.265 38 G C 0.775 175.638 174.900 -0.061 0.000 1.041 38 G CA 0.038 45.180 45.100 0.069 0.000 0.807 38 G HN 1.539 nan 8.290 nan 0.000 0.502 39 A N -0.488 122.336 122.820 0.006 0.000 2.238 39 A HA 0.527 4.819 4.320 -0.047 0.000 0.208 39 A C 2.319 179.884 177.584 -0.032 0.000 1.177 39 A CA 1.751 53.757 52.037 -0.053 0.000 0.804 39 A CB -0.084 18.907 19.000 -0.016 0.000 0.823 39 A HN 1.488 nan 8.150 nan 0.000 0.482 40 G N -0.552 108.294 108.800 0.077 0.000 2.985 40 G HA2 0.297 4.229 3.960 -0.047 0.000 0.209 40 G HA3 0.297 4.229 3.960 -0.047 0.000 0.209 40 G C 0.480 175.493 174.900 0.188 0.000 1.165 40 G CA 0.679 45.859 45.100 0.134 0.000 0.776 40 G HN 0.810 nan 8.290 nan 0.000 0.541 41 H N -3.285 115.782 119.070 -0.006 0.000 3.003 41 H HA 0.482 5.010 4.556 -0.047 0.000 0.327 41 H C 0.730 176.048 175.328 -0.017 0.000 1.353 41 H CA -0.509 55.540 56.048 0.001 0.000 1.142 41 H CB 0.760 30.536 29.762 0.024 0.000 1.864 41 H HN 0.713 nan 8.280 nan 0.000 0.529 42 G N 0.755 109.532 108.800 -0.038 0.000 2.582 42 G HA2 -0.365 3.567 3.960 -0.047 0.000 0.288 42 G HA3 -0.365 3.567 3.960 -0.047 0.000 0.288 42 G C 1.267 176.083 174.900 -0.139 0.000 1.247 42 G CA 1.666 46.721 45.100 -0.074 0.000 0.972 42 G HN 1.222 nan 8.290 nan 0.000 0.557 43 I N -0.720 119.774 120.570 -0.127 0.000 2.546 43 I HA 0.232 4.374 4.170 -0.047 0.000 0.255 43 I C 2.450 178.475 176.117 -0.153 0.000 1.163 43 I CA 2.021 63.257 61.300 -0.107 0.000 1.457 43 I CB -0.828 37.137 38.000 -0.058 0.000 1.092 43 I HN 0.684 nan 8.210 nan 0.000 0.434 44 G N 1.703 110.372 108.800 -0.218 0.000 2.418 44 G HA2 -0.269 3.663 3.960 -0.047 0.000 0.217 44 G HA3 -0.269 3.663 3.960 -0.047 0.000 0.217 44 G C 1.842 176.604 174.900 -0.231 0.000 1.158 44 G CA 0.934 45.910 45.100 -0.207 0.000 0.771 44 G HN 0.475 nan 8.290 nan 0.000 0.545 45 R N 0.111 120.437 120.500 -0.290 0.000 2.080 45 R HA 0.023 4.335 4.340 -0.047 0.000 0.236 45 R C 2.529 178.419 176.300 -0.684 0.000 1.137 45 R CA 1.367 57.210 56.100 -0.429 0.000 0.943 45 R CB -0.495 29.612 30.300 -0.322 0.000 0.846 45 R HN 0.373 nan 8.270 nan 0.000 0.431 46 L N 0.271 121.245 121.223 -0.414 0.000 2.131 46 L HA -0.148 4.164 4.340 -0.047 0.000 0.210 46 L C 2.418 179.199 176.870 -0.148 0.000 1.092 46 L CA 1.651 56.337 54.840 -0.257 0.000 0.759 46 L CB -0.498 41.518 42.059 -0.070 0.000 0.903 46 L HN 0.354 nan 8.230 nan 0.000 0.435 47 T N -0.175 114.305 114.554 -0.123 0.000 2.777 47 T HA -0.123 4.198 4.350 -0.047 0.000 0.266 47 T C 2.066 176.823 174.700 0.095 0.000 1.040 47 T CA 1.210 63.307 62.100 -0.004 0.000 1.141 47 T CB -0.187 68.694 68.868 0.023 0.000 0.868 47 T HN 0.443 nan 8.240 nan 0.000 0.444 48 A N 0.955 123.759 122.820 -0.027 0.000 1.908 48 A HA -0.136 4.155 4.320 -0.047 0.000 0.218 48 A C 2.040 179.709 177.584 0.141 0.000 1.181 48 A CA 1.545 53.600 52.037 0.029 0.000 0.627 48 A CB -1.051 17.893 19.000 -0.092 0.000 0.818 48 A HN 0.522 nan 8.150 nan 0.000 0.445 49 Y N 0.449 120.780 120.300 0.051 0.000 2.224 49 Y HA -0.139 4.408 4.550 -0.005 0.000 0.289 49 Y C 2.508 178.416 175.900 0.013 0.000 1.146 49 Y CA 1.019 59.134 58.100 0.026 0.000 1.182 49 Y CB -0.698 37.766 38.460 0.007 0.000 0.983 49 Y HN 0.334 nan 8.280 nan 0.000 0.524 50 E N -0.702 119.576 120.200 0.129 0.000 2.072 50 E HA -0.134 4.188 4.350 -0.047 0.000 0.191 50 E C 2.178 178.728 176.600 -0.084 0.000 0.985 50 E CA 0.872 57.258 56.400 -0.024 0.000 0.801 50 E CB -0.721 28.895 29.700 -0.140 0.000 0.750 50 E HN 0.421 nan 8.360 nan 0.000 0.452 51 F N 1.307 121.259 119.950 0.004 0.000 2.186 51 F HA -0.104 4.391 4.527 -0.054 0.000 0.299 51 F C 2.407 178.213 175.800 0.010 0.000 1.090 51 F CA 0.959 58.953 58.000 -0.010 0.000 1.307 51 F CB -0.601 38.376 39.000 -0.039 0.000 1.019 51 F HN -0.009 nan 8.300 nan 0.000 0.489 52 A N 0.210 123.155 122.820 0.209 0.000 1.883 52 A HA -0.243 4.049 4.320 -0.047 0.000 0.217 52 A C 2.210 179.843 177.584 0.082 0.000 1.186 52 A CA 1.854 53.972 52.037 0.135 0.000 0.624 52 A CB -0.683 18.402 19.000 0.142 0.000 0.822 52 A HN 0.334 nan 8.150 nan 0.000 0.444 53 K N -0.462 119.975 120.400 0.061 0.000 2.152 53 K HA -0.030 4.261 4.320 -0.047 0.000 0.206 53 K C 1.327 177.936 176.600 0.016 0.000 1.048 53 K CA 1.189 57.489 56.287 0.022 0.000 0.933 53 K CB -0.315 32.187 32.500 0.003 0.000 0.721 53 K HN 0.479 nan 8.250 nan 0.000 0.447 54 L N 0.681 121.918 121.223 0.022 0.000 2.591 54 L HA 0.050 4.362 4.340 -0.047 0.000 0.228 54 L C -0.140 176.764 176.870 0.056 0.000 1.133 54 L CA -0.021 54.833 54.840 0.023 0.000 0.880 54 L CB -0.009 42.047 42.059 -0.005 0.000 1.033 54 L HN 0.098 nan 8.230 nan 0.000 0.450 55 K N -0.741 119.697 120.400 0.063 0.000 3.129 55 K HA -0.131 4.160 4.320 -0.047 0.000 0.273 55 K C 0.207 176.852 176.600 0.074 0.000 1.123 55 K CA 0.328 56.650 56.287 0.059 0.000 0.800 55 K CB -2.445 30.078 32.500 0.039 0.000 1.238 55 K HN 0.251 nan 8.250 nan 0.000 0.492 56 S N 0.602 116.369 115.700 0.112 0.000 2.600 56 S HA 0.156 4.598 4.470 -0.047 0.000 0.265 56 S C 0.367 175.003 174.600 0.059 0.000 1.325 56 S CA -0.556 57.702 58.200 0.098 0.000 1.002 56 S CB 1.583 64.871 63.200 0.147 0.000 0.921 56 S HN 0.269 nan 8.310 nan 0.000 0.554 57 K N 2.217 122.637 120.400 0.033 0.000 2.248 57 K HA 0.416 4.708 4.320 -0.047 0.000 0.281 57 K C -0.868 175.740 176.600 0.014 0.000 1.054 57 K CA -0.325 55.988 56.287 0.043 0.000 0.903 57 K CB -0.573 31.960 32.500 0.055 0.000 1.077 57 K HN 0.541 nan 8.250 nan 0.000 0.474 58 L N 4.036 125.283 121.223 0.039 0.000 2.295 58 L HA 0.577 4.889 4.340 -0.047 0.000 0.285 58 L C -0.584 176.328 176.870 0.069 0.000 1.035 58 L CA -1.094 53.747 54.840 0.001 0.000 0.806 58 L CB 2.150 44.217 42.059 0.013 0.000 1.214 58 L HN 0.393 nan 8.230 nan 0.000 0.426 59 V N 5.297 125.209 119.914 -0.004 0.000 2.378 59 V HA 0.427 4.519 4.120 -0.047 0.000 0.288 59 V C -0.110 176.005 176.094 0.035 0.000 1.016 59 V CA -0.423 61.935 62.300 0.097 0.000 0.840 59 V CB 1.675 33.499 31.823 0.003 0.000 0.994 59 V HN 0.507 nan 8.190 nan 0.000 0.431 60 L N 4.351 125.706 121.223 0.220 0.000 2.313 60 L HA 0.599 4.911 4.340 -0.047 0.000 0.283 60 L C -1.162 176.004 176.870 0.492 0.000 1.013 60 L CA -0.352 54.605 54.840 0.196 0.000 0.816 60 L CB 1.951 44.087 42.059 0.128 0.000 1.236 60 L HN 0.517 nan 8.230 nan 0.000 0.419 61 W N 1.950 123.305 121.300 0.091 0.000 2.632 61 W HA 0.571 5.202 4.660 -0.049 0.000 0.328 61 W C -0.447 176.120 176.519 0.079 0.000 1.044 61 W CA -0.935 56.480 57.345 0.117 0.000 1.225 61 W CB 1.748 31.262 29.460 0.091 0.000 1.396 61 W HN 0.397 nan 8.180 nan 0.000 0.499 62 D N 1.240 121.802 120.400 0.270 0.000 2.654 62 D HA 0.240 4.852 4.640 -0.047 0.000 0.231 62 D C 0.198 176.567 176.300 0.115 0.000 1.239 62 D CA -0.624 53.489 54.000 0.188 0.000 0.790 62 D CB 1.815 42.718 40.800 0.173 0.000 1.480 62 D HN 0.316 nan 8.370 nan 0.000 0.442 63 I N 1.288 121.914 120.570 0.093 0.000 2.676 63 I HA 0.035 4.177 4.170 -0.047 0.000 0.259 63 I C 0.140 176.280 176.117 0.039 0.000 1.194 63 I CA 0.588 61.915 61.300 0.045 0.000 1.473 63 I CB 0.041 38.057 38.000 0.027 0.000 1.096 63 I HN 0.290 nan 8.210 nan 0.000 0.443 64 N N 1.586 120.321 118.700 0.058 0.000 2.457 64 N HA 0.008 4.720 4.740 -0.047 0.000 0.250 64 N C 0.684 176.240 175.510 0.077 0.000 0.982 64 N CA -0.052 53.033 53.050 0.058 0.000 0.941 64 N CB 1.371 39.890 38.487 0.053 0.000 1.120 64 N HN 0.193 nan 8.380 nan 0.000 0.505 65 K N 2.711 123.152 120.400 0.068 0.000 2.057 65 K HA -0.197 4.095 4.320 -0.047 0.000 0.207 65 K C 1.759 178.402 176.600 0.070 0.000 1.049 65 K CA 1.109 57.431 56.287 0.058 0.000 0.931 65 K CB -0.156 32.371 32.500 0.045 0.000 0.714 65 K HN 0.589 nan 8.250 nan 0.000 0.440 66 H N -0.290 118.793 119.070 0.023 0.000 2.326 66 H HA -0.067 4.463 4.556 -0.043 0.000 0.301 66 H C 1.860 177.213 175.328 0.041 0.000 1.081 66 H CA 1.987 58.050 56.048 0.026 0.000 1.334 66 H CB -0.191 29.583 29.762 0.020 0.000 1.385 66 H HN 0.365 nan 8.280 nan 0.000 0.504 67 G N 1.394 110.263 108.800 0.116 0.000 2.418 67 G HA2 -0.232 3.699 3.960 -0.047 0.000 0.217 67 G HA3 -0.232 3.699 3.960 -0.047 0.000 0.217 67 G C 1.856 176.769 174.900 0.023 0.000 1.158 67 G CA 0.733 45.885 45.100 0.086 0.000 0.771 67 G HN 0.399 nan 8.290 nan 0.000 0.545 68 L N 1.074 122.321 121.223 0.041 0.000 2.012 68 L HA -0.058 4.254 4.340 -0.047 0.000 0.210 68 L C 2.918 179.787 176.870 -0.001 0.000 1.073 68 L CA 2.473 57.337 54.840 0.041 0.000 0.748 68 L CB -0.921 41.176 42.059 0.063 0.000 0.891 68 L HN 0.239 nan 8.230 nan 0.000 0.431 69 E N -1.018 119.151 120.200 -0.051 0.000 2.110 69 E HA -0.248 4.074 4.350 -0.047 0.000 0.193 69 E C 2.056 178.603 176.600 -0.087 0.000 0.988 69 E CA 1.084 57.440 56.400 -0.073 0.000 0.804 69 E CB -0.325 29.317 29.700 -0.096 0.000 0.745 69 E HN 0.622 nan 8.360 nan 0.000 0.458 70 E N 0.072 120.184 120.200 -0.147 0.000 2.072 70 E HA -0.119 4.203 4.350 -0.047 0.000 0.191 70 E C 2.287 178.915 176.600 0.046 0.000 0.985 70 E CA 1.714 58.063 56.400 -0.085 0.000 0.801 70 E CB -0.458 29.170 29.700 -0.121 0.000 0.750 70 E HN 0.341 nan 8.360 nan 0.000 0.452 71 T N 0.177 114.775 114.554 0.073 0.000 2.684 71 T HA -0.208 4.114 4.350 -0.047 0.000 0.267 71 T C 1.825 176.629 174.700 0.174 0.000 1.036 71 T CA 1.592 63.788 62.100 0.161 0.000 1.148 71 T CB -0.513 68.371 68.868 0.027 0.000 0.863 71 T HN 0.329 nan 8.240 nan 0.000 0.436 72 A N 1.352 124.217 122.820 0.075 0.000 1.902 72 A HA 0.160 4.452 4.320 -0.047 0.000 0.217 72 A C 2.649 180.254 177.584 0.034 0.000 1.181 72 A CA 1.865 53.932 52.037 0.049 0.000 0.623 72 A CB -1.113 17.893 19.000 0.010 0.000 0.818 72 A HN 0.513 nan 8.150 nan 0.000 0.443 73 A N -0.056 122.773 122.820 0.016 0.000 1.877 73 A HA -0.176 4.115 4.320 -0.047 0.000 0.216 73 A C 2.124 179.705 177.584 -0.005 0.000 1.186 73 A CA 1.799 53.833 52.037 -0.005 0.000 0.620 73 A CB -0.445 18.544 19.000 -0.020 0.000 0.822 73 A HN 0.531 nan 8.150 nan 0.000 0.443 74 K N -0.792 119.615 120.400 0.010 0.000 2.097 74 K HA -0.137 4.155 4.320 -0.047 0.000 0.206 74 K C 2.090 178.659 176.600 -0.051 0.000 1.049 74 K CA 1.383 57.624 56.287 -0.076 0.000 0.933 74 K CB -0.491 31.877 32.500 -0.221 0.000 0.717 74 K HN 0.564 nan 8.250 nan 0.000 0.442 75 C N 1.384 120.737 119.300 0.089 0.000 2.425 75 C HA -0.078 4.353 4.460 -0.047 0.000 0.277 75 C C 2.442 177.453 174.990 0.034 0.000 1.280 75 C CA 0.740 59.824 59.018 0.109 0.000 1.744 75 C CB -0.535 27.295 27.740 0.150 0.000 1.989 75 C HN 0.453 nan 8.230 nan 0.000 0.491 76 K N 0.527 120.932 120.400 0.010 0.000 2.057 76 K HA -0.087 4.205 4.320 -0.047 0.000 0.207 76 K C 2.259 178.847 176.600 -0.020 0.000 1.049 76 K CA 1.656 57.935 56.287 -0.013 0.000 0.931 76 K CB -0.558 31.926 32.500 -0.026 0.000 0.714 76 K HN 0.581 nan 8.250 nan 0.000 0.440 77 G N 1.409 110.190 108.800 -0.032 0.000 2.442 77 G HA2 -0.230 3.702 3.960 -0.047 0.000 0.219 77 G HA3 -0.230 3.702 3.960 -0.047 0.000 0.219 77 G C 1.385 176.259 174.900 -0.043 0.000 1.141 77 G CA 0.647 45.721 45.100 -0.044 0.000 0.763 77 G HN 0.131 nan 8.290 nan 0.000 0.554 78 L N 0.082 121.279 121.223 -0.043 0.000 2.465 78 L HA 0.222 4.534 4.340 -0.047 0.000 0.224 78 L C 2.089 178.955 176.870 -0.007 0.000 1.145 78 L CA 0.682 55.503 54.840 -0.031 0.000 0.834 78 L CB 0.095 42.141 42.059 -0.022 0.000 0.944 78 L HN 0.422 nan 8.230 nan 0.000 0.451 79 G N -0.940 107.858 108.800 -0.004 0.000 2.175 79 G HA2 -0.141 3.791 3.960 -0.047 0.000 0.182 79 G HA3 -0.141 3.791 3.960 -0.047 0.000 0.182 79 G C 0.198 175.103 174.900 0.010 0.000 1.003 79 G CA -0.215 44.886 45.100 0.001 0.000 0.666 79 G HN 0.433 nan 8.290 nan 0.000 0.506 80 A N 0.213 123.043 122.820 0.017 0.000 2.304 80 A HA 0.753 5.045 4.320 -0.047 0.000 0.301 80 A C 0.434 178.018 177.584 0.001 0.000 1.132 80 A CA -0.276 51.775 52.037 0.024 0.000 0.819 80 A CB 0.618 19.647 19.000 0.047 0.000 1.094 80 A HN 0.317 nan 8.150 nan 0.000 0.492 81 K N 0.539 120.940 120.400 0.001 0.000 2.298 81 K HA 0.477 4.768 4.320 -0.047 0.000 0.280 81 K C -1.075 175.495 176.600 -0.050 0.000 1.032 81 K CA -0.005 56.261 56.287 -0.034 0.000 0.958 81 K CB 0.999 33.505 32.500 0.011 0.000 0.978 81 K HN 0.380 nan 8.250 nan 0.000 0.472 82 V N 3.630 123.440 119.914 -0.173 0.000 2.808 82 V HA 0.260 4.352 4.120 -0.047 0.000 0.308 82 V C -0.749 175.135 176.094 -0.350 0.000 1.099 82 V CA -0.987 61.234 62.300 -0.131 0.000 0.920 82 V CB 1.813 33.600 31.823 -0.060 0.000 1.014 82 V HN 0.779 nan 8.190 nan 0.000 0.425 83 H N 1.972 121.070 119.070 0.047 0.000 2.690 83 H HA 0.716 5.247 4.556 -0.042 0.000 0.368 83 H C -0.458 174.893 175.328 0.039 0.000 1.150 83 H CA -0.437 55.623 56.048 0.020 0.000 1.174 83 H CB 2.634 32.454 29.762 0.098 0.000 1.684 83 H HN 0.756 nan 8.280 nan 0.000 0.538 84 T N -0.243 114.289 114.554 -0.037 0.000 2.887 84 T HA 0.693 5.014 4.350 -0.047 0.000 0.288 84 T C -0.770 173.733 174.700 -0.329 0.000 1.021 84 T CA -0.779 61.324 62.100 0.004 0.000 1.000 84 T CB 1.226 70.090 68.868 -0.006 0.000 1.034 84 T HN 0.299 nan 8.240 nan 0.000 0.467 85 F N 0.548 120.589 119.950 0.151 0.000 2.561 85 F HA 0.510 5.009 4.527 -0.048 0.000 0.313 85 F C -0.297 175.436 175.800 -0.111 0.000 1.126 85 F CA -1.312 56.665 58.000 -0.037 0.000 0.918 85 F CB 2.248 41.109 39.000 -0.231 0.000 1.199 85 F HN 0.393 nan 8.300 nan 0.000 0.444 86 V N 4.569 124.502 119.914 0.030 0.000 2.439 86 V HA 0.378 4.469 4.120 -0.047 0.000 0.271 86 V C -0.317 175.720 176.094 -0.095 0.000 1.040 86 V CA -0.210 62.086 62.300 -0.008 0.000 1.002 86 V CB 0.745 32.566 31.823 -0.004 0.000 1.000 86 V HN 0.522 nan 8.190 nan 0.000 0.477 87 V N 4.015 123.854 119.914 -0.124 0.000 2.623 87 V HA 0.360 4.452 4.120 -0.047 0.000 0.304 87 V C -0.560 175.493 176.094 -0.068 0.000 1.054 87 V CA -0.830 61.338 62.300 -0.221 0.000 0.882 87 V CB 2.243 33.723 31.823 -0.572 0.000 1.002 87 V HN 0.818 nan 8.190 nan 0.000 0.424 88 D N 2.820 123.185 120.400 -0.060 0.000 2.411 88 D HA 0.188 4.800 4.640 -0.047 0.000 0.225 88 D C 0.789 177.100 176.300 0.019 0.000 1.156 88 D CA -0.185 53.810 54.000 -0.008 0.000 0.874 88 D CB 1.247 42.037 40.800 -0.016 0.000 1.034 88 D HN 0.590 nan 8.370 nan 0.000 0.502 89 C N 2.323 121.668 119.300 0.074 0.000 2.511 89 C HA -0.033 4.399 4.460 -0.047 0.000 0.277 89 C C 2.324 177.392 174.990 0.130 0.000 1.451 89 C CA 0.667 59.764 59.018 0.132 0.000 1.735 89 C CB -1.734 26.114 27.740 0.180 0.000 1.704 89 C HN 0.697 nan 8.230 nan 0.000 0.571 90 S N 0.058 115.809 115.700 0.085 0.000 2.562 90 S HA -0.022 4.419 4.470 -0.047 0.000 0.221 90 S C 0.446 175.101 174.600 0.091 0.000 0.975 90 S CA 0.402 58.658 58.200 0.092 0.000 0.918 90 S CB -0.304 62.928 63.200 0.053 0.000 0.772 90 S HN 0.652 nan 8.310 nan 0.000 0.531 91 N N 1.626 120.356 118.700 0.050 0.000 2.564 91 N HA 0.265 4.977 4.740 -0.047 0.000 0.248 91 N C 0.664 176.120 175.510 -0.090 0.000 0.986 91 N CA -0.451 52.588 53.050 -0.018 0.000 0.921 91 N CB 1.291 39.756 38.487 -0.037 0.000 1.136 91 N HN 0.342 nan 8.380 nan 0.000 0.509 92 R N 1.929 122.301 120.500 -0.212 0.000 2.105 92 R HA -0.128 4.184 4.340 -0.047 0.000 0.239 92 R C 0.908 176.902 176.300 -0.510 0.000 1.135 92 R CA 1.731 57.466 56.100 -0.608 0.000 0.967 92 R CB 0.277 29.867 30.300 -1.183 0.000 0.861 92 R HN 0.412 nan 8.270 nan 0.000 0.442 93 E N 0.525 120.568 120.200 -0.262 0.000 2.106 93 E HA -0.140 4.182 4.350 -0.047 0.000 0.192 93 E C 1.506 178.049 176.600 -0.095 0.000 0.984 93 E CA 1.481 57.814 56.400 -0.113 0.000 0.806 93 E CB -0.336 29.322 29.700 -0.069 0.000 0.750 93 E HN 0.542 nan 8.360 nan 0.000 0.458 94 D N 0.004 120.331 120.400 -0.123 0.000 2.144 94 D HA -0.022 4.590 4.640 -0.047 0.000 0.200 94 D C 1.987 178.174 176.300 -0.189 0.000 0.978 94 D CA 0.768 54.688 54.000 -0.134 0.000 0.833 94 D CB -0.317 40.408 40.800 -0.125 0.000 0.961 94 D HN 0.307 nan 8.370 nan 0.000 0.470 95 I N 0.207 120.671 120.570 -0.176 0.000 2.163 95 I HA -0.314 3.828 4.170 -0.047 0.000 0.243 95 I C 2.108 178.222 176.117 -0.004 0.000 1.085 95 I CA 1.076 62.318 61.300 -0.097 0.000 1.347 95 I CB -0.214 37.795 38.000 0.016 0.000 1.044 95 I HN 0.002 nan 8.210 nan 0.000 0.408 96 Y N 0.923 121.206 120.300 -0.028 0.000 2.242 96 Y HA -0.206 4.315 4.550 -0.047 0.000 0.291 96 Y C 3.044 178.906 175.900 -0.064 0.000 1.137 96 Y CA 1.076 59.143 58.100 -0.054 0.000 1.181 96 Y CB -1.220 37.186 38.460 -0.090 0.000 0.989 96 Y HN 0.274 nan 8.280 nan 0.000 0.527 97 S N -1.325 114.418 115.700 0.072 0.000 2.382 97 S HA -0.166 4.275 4.470 -0.047 0.000 0.228 97 S C 2.125 176.710 174.600 -0.027 0.000 1.027 97 S CA 1.395 59.602 58.200 0.012 0.000 0.991 97 S CB -0.818 62.374 63.200 -0.013 0.000 0.823 97 S HN 0.313 nan 8.310 nan 0.000 0.469 98 S N 2.410 118.040 115.700 -0.118 0.000 2.383 98 S HA 0.170 4.612 4.470 -0.047 0.000 0.227 98 S C 2.348 176.926 174.600 -0.036 0.000 1.026 98 S CA 0.899 58.944 58.200 -0.258 0.000 0.981 98 S CB -0.804 61.942 63.200 -0.756 0.000 0.818 98 S HN 0.773 nan 8.310 nan 0.000 0.472 99 A N 1.877 124.822 122.820 0.208 0.000 1.933 99 A HA -0.155 4.137 4.320 -0.047 0.000 0.218 99 A C 2.022 179.681 177.584 0.124 0.000 1.175 99 A CA 1.825 54.031 52.037 0.282 0.000 0.628 99 A CB -0.522 18.463 19.000 -0.026 0.000 0.814 99 A HN 0.477 nan 8.150 nan 0.000 0.444 100 K N -0.008 120.427 120.400 0.058 0.000 2.057 100 K HA -0.182 4.110 4.320 -0.047 0.000 0.207 100 K C 1.969 178.598 176.600 0.049 0.000 1.049 100 K CA 1.752 58.061 56.287 0.037 0.000 0.931 100 K CB -0.182 32.329 32.500 0.018 0.000 0.714 100 K HN 0.469 nan 8.250 nan 0.000 0.440 101 K N 0.185 120.609 120.400 0.039 0.000 2.057 101 K HA -0.098 4.194 4.320 -0.047 0.000 0.207 101 K C 2.029 178.676 176.600 0.080 0.000 1.049 101 K CA 1.363 57.697 56.287 0.077 0.000 0.931 101 K CB -0.047 32.540 32.500 0.146 0.000 0.714 101 K HN -0.014 nan 8.250 nan 0.000 0.440 102 V N 1.966 121.876 119.914 -0.006 0.000 2.295 102 V HA -0.283 3.808 4.120 -0.047 0.000 0.246 102 V C 2.040 178.186 176.094 0.087 0.000 1.049 102 V CA 1.796 64.121 62.300 0.043 0.000 1.024 102 V CB -0.394 31.469 31.823 0.067 0.000 0.648 102 V HN 0.299 nan 8.190 nan 0.000 0.447 103 K N 0.261 120.732 120.400 0.119 0.000 2.057 103 K HA -0.109 4.183 4.320 -0.047 0.000 0.207 103 K C 2.270 178.907 176.600 0.062 0.000 1.049 103 K CA 1.536 57.882 56.287 0.099 0.000 0.931 103 K CB -0.415 32.143 32.500 0.097 0.000 0.714 103 K HN 0.480 nan 8.250 nan 0.000 0.440 104 A N 1.280 124.136 122.820 0.059 0.000 1.929 104 A HA -0.144 4.148 4.320 -0.047 0.000 0.216 104 A C 1.712 179.323 177.584 0.044 0.000 1.176 104 A CA 1.336 53.401 52.037 0.048 0.000 0.628 104 A CB -0.142 18.887 19.000 0.049 0.000 0.816 104 A HN 0.269 nan 8.150 nan 0.000 0.444 105 E N -1.359 118.873 120.200 0.054 0.000 2.307 105 E HA 0.201 4.522 4.350 -0.047 0.000 0.195 105 E C 1.304 177.888 176.600 -0.028 0.000 0.975 105 E CA 0.575 56.996 56.400 0.035 0.000 0.878 105 E CB 0.207 29.958 29.700 0.085 0.000 0.845 105 E HN 0.667 nan 8.360 nan 0.000 0.488 106 I N -1.005 119.547 120.570 -0.031 0.000 3.739 106 I HA 0.309 4.451 4.170 -0.047 0.000 0.272 106 I C 1.055 177.158 176.117 -0.024 0.000 1.167 106 I CA 0.340 61.587 61.300 -0.088 0.000 1.386 106 I CB 1.126 39.048 38.000 -0.131 0.000 1.490 106 I HN 0.121 nan 8.210 nan 0.000 0.452 107 G N 0.455 109.257 108.800 0.002 0.000 2.339 107 G HA2 -0.018 3.914 3.960 -0.047 0.000 0.275 107 G HA3 -0.018 3.914 3.960 -0.047 0.000 0.275 107 G C -1.962 172.955 174.900 0.027 0.000 1.323 107 G CA -0.799 44.310 45.100 0.016 0.000 0.927 107 G HN -0.055 nan 8.290 nan 0.000 0.486 108 D N 0.938 121.355 120.400 0.028 0.000 2.316 108 D HA 0.425 5.037 4.640 -0.047 0.000 0.245 108 D C 0.833 177.120 176.300 -0.021 0.000 1.171 108 D CA -0.058 53.968 54.000 0.043 0.000 0.856 108 D CB 1.733 42.569 40.800 0.059 0.000 1.090 108 D HN 0.324 nan 8.370 nan 0.000 0.476 109 V N 2.768 122.619 119.914 -0.105 0.000 2.617 109 V HA -0.069 4.023 4.120 -0.047 0.000 0.304 109 V C 1.681 177.683 176.094 -0.154 0.000 1.040 109 V CA 0.737 62.867 62.300 -0.283 0.000 1.149 109 V CB 0.915 32.277 31.823 -0.769 0.000 0.914 109 V HN 0.692 nan 8.190 nan 0.000 0.487 110 S N 4.508 120.124 115.700 -0.140 0.000 2.514 110 S HA 0.348 4.790 4.470 -0.047 0.000 0.223 110 S C 0.343 174.854 174.600 -0.148 0.000 1.046 110 S CA -0.111 58.036 58.200 -0.088 0.000 0.914 110 S CB 0.259 63.479 63.200 0.034 0.000 0.807 110 S HN 0.494 nan 8.310 nan 0.000 0.497 111 I N 2.507 122.949 120.570 -0.213 0.000 2.410 111 I HA 0.469 4.611 4.170 -0.047 0.000 0.286 111 I C -1.477 174.429 176.117 -0.352 0.000 1.009 111 I CA -0.900 60.252 61.300 -0.246 0.000 1.111 111 I CB 2.052 39.872 38.000 -0.300 0.000 1.262 111 I HN 0.137 nan 8.210 nan 0.000 0.443 112 L N 8.681 129.734 121.223 -0.283 0.000 2.280 112 L HA 0.523 4.835 4.340 -0.047 0.000 0.287 112 L C -0.742 175.961 176.870 -0.278 0.000 1.023 112 L CA -0.311 54.335 54.840 -0.323 0.000 0.819 112 L CB 1.504 43.436 42.059 -0.211 0.000 1.212 112 L HN 0.324 nan 8.230 nan 0.000 0.420 113 V N 5.067 124.785 119.914 -0.327 0.000 2.294 113 V HA 0.338 4.430 4.120 -0.047 0.000 0.272 113 V C 0.085 176.015 176.094 -0.273 0.000 1.027 113 V CA -0.532 61.608 62.300 -0.266 0.000 0.823 113 V CB 0.597 32.274 31.823 -0.243 0.000 1.030 113 V HN 0.766 nan 8.190 nan 0.000 0.457 114 N N 3.739 122.247 118.700 -0.319 0.000 2.448 114 N HA 0.147 4.859 4.740 -0.047 0.000 0.250 114 N C 0.854 176.175 175.510 -0.315 0.000 1.136 114 N CA -0.162 52.600 53.050 -0.480 0.000 0.953 114 N CB 0.277 38.114 38.487 -1.084 0.000 1.251 114 N HN 0.730 nan 8.380 nan 0.000 0.502 115 N N 1.794 120.395 118.700 -0.164 0.000 2.360 115 N HA 0.130 4.841 4.740 -0.047 0.000 0.211 115 N C -0.054 175.452 175.510 -0.006 0.000 1.147 115 N CA -0.231 52.775 53.050 -0.074 0.000 0.866 115 N CB 0.445 38.872 38.487 -0.099 0.000 1.206 115 N HN 0.411 nan 8.380 nan 0.000 0.478 116 A N 0.153 122.987 122.820 0.023 0.000 2.587 116 A HA 0.470 4.762 4.320 -0.047 0.000 0.233 116 A C 0.630 178.268 177.584 0.090 0.000 1.049 116 A CA 0.735 52.822 52.037 0.084 0.000 0.754 116 A CB -0.432 18.638 19.000 0.116 0.000 0.977 116 A HN 0.395 nan 8.150 nan 0.000 0.509 117 G N -0.248 108.611 108.800 0.099 0.000 2.574 117 G HA2 0.551 4.483 3.960 -0.047 0.000 0.299 117 G HA3 0.551 4.483 3.960 -0.047 0.000 0.299 117 G C -0.532 174.367 174.900 -0.002 0.000 1.298 117 G CA -0.253 44.883 45.100 0.060 0.000 0.952 117 G HN 1.371 nan 8.290 nan 0.000 0.477 118 V N 0.392 120.250 119.914 -0.093 0.000 2.843 118 V HA 0.440 4.531 4.120 -0.047 0.000 0.305 118 V C -0.144 175.723 176.094 -0.379 0.000 1.065 118 V CA 0.033 62.179 62.300 -0.256 0.000 1.116 118 V CB 1.241 32.838 31.823 -0.378 0.000 0.968 118 V HN 0.471 nan 8.190 nan 0.000 0.487 119 V N 7.469 127.152 119.914 -0.385 0.000 2.409 119 V HA 0.413 4.505 4.120 -0.047 0.000 0.291 119 V C -0.776 175.065 176.094 -0.422 0.000 1.020 119 V CA -0.664 61.425 62.300 -0.353 0.000 0.848 119 V CB 1.310 33.018 31.823 -0.192 0.000 0.990 119 V HN 0.815 nan 8.190 nan 0.000 0.430 120 Y N 3.070 123.292 120.300 -0.131 0.000 2.304 120 Y HA 0.466 4.988 4.550 -0.046 0.000 0.327 120 Y C 1.381 177.227 175.900 -0.090 0.000 1.209 120 Y CA -0.143 57.824 58.100 -0.221 0.000 1.299 120 Y CB 1.322 39.597 38.460 -0.309 0.000 1.249 120 Y HN 0.828 nan 8.280 nan 0.000 0.519 121 T N -2.573 112.044 114.554 0.106 0.000 2.235 121 T HA 0.206 4.528 4.350 -0.047 0.000 0.194 121 T C 0.621 175.424 174.700 0.171 0.000 0.754 121 T CA -0.380 61.781 62.100 0.101 0.000 1.547 121 T CB -0.399 68.504 68.868 0.059 0.000 3.195 121 T HN 0.467 nan 8.240 nan 0.000 0.408 122 S N 0.855 116.651 115.700 0.161 0.000 2.563 122 S HA 0.083 4.525 4.470 -0.047 0.000 0.284 122 S C 0.478 175.253 174.600 0.291 0.000 1.331 122 S CA -0.320 57.986 58.200 0.177 0.000 1.047 122 S CB -0.296 62.981 63.200 0.128 0.000 0.859 122 S HN 0.515 nan 8.310 nan 0.000 0.514 123 D N 2.094 122.607 120.400 0.189 0.000 2.323 123 D HA 0.147 4.759 4.640 -0.047 0.000 0.209 123 D C 0.369 176.681 176.300 0.019 0.000 0.973 123 D CA 0.347 54.389 54.000 0.069 0.000 0.874 123 D CB -0.089 40.708 40.800 -0.005 0.000 0.930 123 D HN 0.467 nan 8.370 nan 0.000 0.521 124 L N 0.976 122.247 121.223 0.081 0.000 2.485 124 L HA -0.043 4.269 4.340 -0.047 0.000 0.275 124 L C 1.617 178.559 176.870 0.119 0.000 1.207 124 L CA -0.433 54.459 54.840 0.086 0.000 0.855 124 L CB 0.397 42.505 42.059 0.082 0.000 1.114 124 L HN -0.033 nan 8.230 nan 0.000 0.485 125 F N 3.346 123.276 119.950 -0.033 0.000 2.087 125 F HA -0.338 4.160 4.527 -0.047 0.000 0.299 125 F C 2.190 177.989 175.800 -0.001 0.000 1.100 125 F CA 1.909 59.889 58.000 -0.035 0.000 1.226 125 F CB -0.246 38.734 39.000 -0.034 0.000 0.983 125 F HN 0.605 nan 8.300 nan 0.000 0.479 126 A N -1.072 121.702 122.820 -0.077 0.000 2.019 126 A HA -0.143 4.148 4.320 -0.047 0.000 0.219 126 A C 1.883 179.399 177.584 -0.114 0.000 1.164 126 A CA 2.105 54.034 52.037 -0.179 0.000 0.644 126 A CB -1.285 17.685 19.000 -0.051 0.000 0.805 126 A HN 0.531 nan 8.150 nan 0.000 0.449 127 T N -4.028 110.515 114.554 -0.019 0.000 3.129 127 T HA 0.256 4.578 4.350 -0.047 0.000 0.267 127 T C 1.284 176.059 174.700 0.124 0.000 1.018 127 T CA 0.214 62.340 62.100 0.044 0.000 0.903 127 T CB 0.288 69.200 68.868 0.073 0.000 1.067 127 T HN 0.483 nan 8.240 nan 0.000 0.549 128 Q N 1.201 121.066 119.800 0.108 0.000 2.083 128 Q HA -0.080 4.232 4.340 -0.047 0.000 0.198 128 Q C 1.534 177.684 176.000 0.249 0.000 0.969 128 Q CA 1.595 57.549 55.803 0.252 0.000 0.838 128 Q CB -0.030 28.752 28.738 0.073 0.000 0.900 128 Q HN 0.442 nan 8.270 nan 0.000 0.436 129 D N 0.075 120.534 120.400 0.097 0.000 2.117 129 D HA -0.103 4.509 4.640 -0.047 0.000 0.197 129 D C -0.949 175.422 176.300 0.119 0.000 0.987 129 D CA 1.028 55.085 54.000 0.096 0.000 0.829 129 D CB -1.491 39.321 40.800 0.020 0.000 0.961 129 D HN 0.217 nan 8.370 nan 0.000 0.460 130 P HA -0.103 nan 4.420 nan 0.000 0.218 130 P C 1.285 178.652 177.300 0.111 0.000 1.148 130 P CA 1.307 64.459 63.100 0.087 0.000 0.822 130 P CB -0.012 31.724 31.700 0.060 0.000 0.784 131 Q N -1.252 118.635 119.800 0.147 0.000 2.212 131 Q HA 0.019 4.331 4.340 -0.047 0.000 0.199 131 Q C 2.144 178.265 176.000 0.202 0.000 0.950 131 Q CA 0.754 56.625 55.803 0.114 0.000 0.863 131 Q CB -0.365 28.374 28.738 0.001 0.000 0.944 131 Q HN 0.303 nan 8.270 nan 0.000 0.465 132 I N 1.117 121.867 120.570 0.300 0.000 2.226 132 I HA -0.270 3.871 4.170 -0.047 0.000 0.245 132 I C 1.992 178.313 176.117 0.340 0.000 1.100 132 I CA 1.306 62.819 61.300 0.356 0.000 1.374 132 I CB -0.139 38.058 38.000 0.329 0.000 1.057 132 I HN 0.220 nan 8.210 nan 0.000 0.413 133 E N 0.723 121.066 120.200 0.239 0.000 2.058 133 E HA -0.296 4.025 4.350 -0.047 0.000 0.194 133 E C 2.150 178.873 176.600 0.205 0.000 0.997 133 E CA 1.313 57.838 56.400 0.208 0.000 0.801 133 E CB -0.106 29.669 29.700 0.125 0.000 0.746 133 E HN 0.331 nan 8.360 nan 0.000 0.450 134 K N 0.389 120.874 120.400 0.143 0.000 2.097 134 K HA -0.139 4.153 4.320 -0.047 0.000 0.206 134 K C 2.086 178.722 176.600 0.060 0.000 1.049 134 K CA 1.604 57.941 56.287 0.084 0.000 0.933 134 K CB 0.001 32.517 32.500 0.026 0.000 0.717 134 K HN 0.025 nan 8.250 nan 0.000 0.442 135 T N 0.522 115.127 114.554 0.084 0.000 2.665 135 T HA -0.164 4.158 4.350 -0.047 0.000 0.268 135 T C 1.457 176.077 174.700 -0.134 0.000 1.035 135 T CA 1.761 63.855 62.100 -0.009 0.000 1.151 135 T CB -0.352 68.566 68.868 0.084 0.000 0.862 135 T HN 0.177 nan 8.240 nan 0.000 0.438 136 F N 1.329 121.309 119.950 0.050 0.000 2.206 136 F HA 0.045 4.545 4.527 -0.046 0.000 0.298 136 F C 2.485 178.279 175.800 -0.011 0.000 1.090 136 F CA 0.756 58.763 58.000 0.012 0.000 1.323 136 F CB -0.397 38.617 39.000 0.023 0.000 1.028 136 F HN 0.211 nan 8.300 nan 0.000 0.492 137 E N -0.037 120.268 120.200 0.175 0.000 2.058 137 E HA -0.191 4.131 4.350 -0.047 0.000 0.194 137 E C 2.284 178.933 176.600 0.082 0.000 0.997 137 E CA 1.779 58.262 56.400 0.139 0.000 0.801 137 E CB -0.345 29.441 29.700 0.144 0.000 0.746 137 E HN 0.209 nan 8.360 nan 0.000 0.450 138 V N 1.484 121.422 119.914 0.039 0.000 2.379 138 V HA -0.127 3.965 4.120 -0.047 0.000 0.243 138 V C 1.557 177.641 176.094 -0.016 0.000 1.035 138 V CA 1.413 63.731 62.300 0.030 0.000 1.035 138 V CB -0.355 31.474 31.823 0.010 0.000 0.673 138 V HN 0.185 nan 8.190 nan 0.000 0.457 139 N N -0.318 118.314 118.700 -0.113 0.000 2.457 139 N HA -0.018 4.694 4.740 -0.047 0.000 0.180 139 N C 1.201 176.432 175.510 -0.464 0.000 1.050 139 N CA 0.937 53.855 53.050 -0.221 0.000 0.906 139 N CB 0.531 38.848 38.487 -0.282 0.000 0.968 139 N HN 0.407 nan 8.380 nan 0.000 0.445 140 V N -0.656 119.051 119.914 -0.345 0.000 3.278 140 V HA 0.143 4.235 4.120 -0.047 0.000 0.215 140 V C 1.946 177.893 176.094 -0.246 0.000 1.287 140 V CA -0.020 62.061 62.300 -0.365 0.000 1.302 140 V CB -0.187 31.618 31.823 -0.031 0.000 1.228 140 V HN -0.024 nan 8.190 nan 0.000 0.523 141 L N 1.130 122.257 121.223 -0.160 0.000 2.131 141 L HA -0.108 4.203 4.340 -0.047 0.000 0.210 141 L C 2.739 179.186 176.870 -0.706 0.000 1.092 141 L CA 1.636 56.234 54.840 -0.402 0.000 0.759 141 L CB -0.680 41.227 42.059 -0.252 0.000 0.903 141 L HN 0.437 nan 8.230 nan 0.000 0.435 142 A N -0.622 122.045 122.820 -0.256 0.000 1.986 142 A HA -0.253 4.038 4.320 -0.047 0.000 0.220 142 A C 2.040 179.585 177.584 -0.064 0.000 1.171 142 A CA 1.617 53.615 52.037 -0.065 0.000 0.640 142 A CB -0.915 18.173 19.000 0.146 0.000 0.811 142 A HN 0.529 nan 8.150 nan 0.000 0.451 143 H N -2.527 116.318 119.070 -0.374 0.000 2.423 143 H HA -0.096 4.433 4.556 -0.046 0.000 0.297 143 H C 1.890 176.922 175.328 -0.493 0.000 1.075 143 H CA 1.293 57.025 56.048 -0.528 0.000 1.342 143 H CB -0.181 28.962 29.762 -1.031 0.000 1.395 143 H HN 0.608 nan 8.280 nan 0.000 0.530 144 F N -0.077 119.595 119.950 -0.464 0.000 2.102 144 F HA -0.227 4.272 4.527 -0.047 0.000 0.298 144 F C 2.133 177.946 175.800 0.022 0.000 1.105 144 F CA 1.094 58.959 58.000 -0.225 0.000 1.239 144 F CB -0.531 38.103 39.000 -0.610 0.000 0.991 144 F HN 0.201 nan 8.300 nan 0.000 0.474 145 W N 0.060 121.508 121.300 0.248 0.000 2.381 145 W HA -0.158 4.473 4.660 -0.048 0.000 0.301 145 W C 2.699 179.278 176.519 0.099 0.000 1.205 145 W CA 1.016 58.414 57.345 0.088 0.000 1.285 145 W CB -1.286 28.027 29.460 -0.245 0.000 1.133 145 W HN -0.043 nan 8.180 nan 0.000 0.521 146 T N -2.566 112.146 114.554 0.263 0.000 2.821 146 T HA -0.164 4.157 4.350 -0.047 0.000 0.267 146 T C 1.520 176.344 174.700 0.206 0.000 1.046 146 T CA 1.833 64.061 62.100 0.213 0.000 1.139 146 T CB -1.062 67.925 68.868 0.198 0.000 0.871 146 T HN -0.022 nan 8.240 nan 0.000 0.454 147 T N 1.846 116.519 114.554 0.198 0.000 2.746 147 T HA -0.025 4.296 4.350 -0.047 0.000 0.267 147 T C 1.985 176.790 174.700 0.176 0.000 1.039 147 T CA 1.307 63.524 62.100 0.196 0.000 1.142 147 T CB -0.261 68.745 68.868 0.230 0.000 0.866 147 T HN 0.473 nan 8.240 nan 0.000 0.444 148 K N 0.995 121.540 120.400 0.241 0.000 2.103 148 K HA -0.020 4.272 4.320 -0.047 0.000 0.207 148 K C 2.626 179.287 176.600 0.102 0.000 1.048 148 K CA 1.213 57.636 56.287 0.226 0.000 0.930 148 K CB -0.261 32.472 32.500 0.389 0.000 0.716 148 K HN 0.298 nan 8.250 nan 0.000 0.444 149 A N 0.382 123.220 122.820 0.030 0.000 1.898 149 A HA -0.101 4.191 4.320 -0.047 0.000 0.216 149 A C 1.632 178.972 177.584 -0.408 0.000 1.181 149 A CA 1.348 53.195 52.037 -0.316 0.000 0.620 149 A CB -0.286 18.296 19.000 -0.697 0.000 0.819 149 A HN 0.209 nan 8.150 nan 0.000 0.442 150 F N -2.099 117.896 119.950 0.075 0.000 2.653 150 F HA 0.230 4.731 4.527 -0.043 0.000 0.288 150 F C 1.647 177.453 175.800 0.010 0.000 1.121 150 F CA -0.155 57.854 58.000 0.016 0.000 1.384 150 F CB -0.335 38.643 39.000 -0.038 0.000 1.115 150 F HN 0.171 nan 8.300 nan 0.000 0.599 151 L N 1.982 123.307 121.223 0.169 0.000 2.083 151 L HA -0.006 4.306 4.340 -0.047 0.000 0.209 151 L C -0.830 176.080 176.870 0.066 0.000 1.083 151 L CA 2.068 56.965 54.840 0.096 0.000 0.752 151 L CB -1.710 40.391 42.059 0.069 0.000 0.899 151 L HN -0.114 nan 8.230 nan 0.000 0.433 152 P HA -0.184 nan 4.420 nan 0.000 0.215 152 P C 1.574 178.901 177.300 0.045 0.000 1.157 152 P CA 2.173 65.296 63.100 0.039 0.000 0.874 152 P CB -0.204 31.511 31.700 0.024 0.000 0.790 153 A N -1.168 121.691 122.820 0.064 0.000 1.930 153 A HA -0.170 4.122 4.320 -0.047 0.000 0.217 153 A C 2.184 179.806 177.584 0.063 0.000 1.175 153 A CA 1.742 53.818 52.037 0.065 0.000 0.627 153 A CB -1.412 17.638 19.000 0.084 0.000 0.815 153 A HN 0.110 nan 8.150 nan 0.000 0.443 154 M N -0.816 118.822 119.600 0.065 0.000 2.117 154 M HA -0.133 4.319 4.480 -0.047 0.000 0.262 154 M C 2.220 178.542 176.300 0.037 0.000 1.065 154 M CA 1.999 57.327 55.300 0.047 0.000 1.114 154 M CB -0.761 31.852 32.600 0.022 0.000 1.361 154 M HN 0.406 nan 8.290 nan 0.000 0.408 155 T N 0.298 114.869 114.554 0.028 0.000 2.737 155 T HA -0.163 4.158 4.350 -0.047 0.000 0.265 155 T C 1.756 176.469 174.700 0.022 0.000 1.038 155 T CA 1.396 63.506 62.100 0.017 0.000 1.144 155 T CB -0.230 68.645 68.868 0.011 0.000 0.866 155 T HN 0.362 nan 8.240 nan 0.000 0.434 156 K N 1.069 121.485 120.400 0.027 0.000 2.074 156 K HA -0.134 4.158 4.320 -0.047 0.000 0.209 156 K C 1.602 178.220 176.600 0.029 0.000 1.048 156 K CA 1.459 57.761 56.287 0.025 0.000 0.926 156 K CB -0.057 32.458 32.500 0.026 0.000 0.713 156 K HN 0.172 nan 8.250 nan 0.000 0.444 157 N N 1.221 119.948 118.700 0.044 0.000 2.398 157 N HA -0.093 4.618 4.740 -0.047 0.000 0.188 157 N C -0.195 175.358 175.510 0.071 0.000 1.122 157 N CA 0.359 53.442 53.050 0.055 0.000 0.866 157 N CB -0.227 38.307 38.487 0.079 0.000 0.970 157 N HN 0.244 nan 8.380 nan 0.000 0.462 158 N N 1.145 119.880 118.700 0.058 0.000 2.707 158 N HA -0.290 4.421 4.740 -0.047 0.000 0.253 158 N C -1.293 174.285 175.510 0.113 0.000 0.998 158 N CA 0.830 53.913 53.050 0.055 0.000 0.751 158 N CB -1.562 36.945 38.487 0.033 0.000 0.920 158 N HN 0.551 nan 8.380 nan 0.000 0.539 159 H N -1.538 117.526 119.070 -0.010 0.000 3.179 159 H HA 0.627 5.153 4.556 -0.049 0.000 0.331 159 H C 0.016 175.342 175.328 -0.003 0.000 1.013 159 H CA 0.198 56.240 56.048 -0.010 0.000 1.430 159 H CB 0.795 30.555 29.762 -0.005 0.000 1.895 159 H HN 0.412 nan 8.280 nan 0.000 0.468 160 G N 2.392 110.943 108.800 -0.415 0.000 2.356 160 G HA2 0.365 4.296 3.960 -0.047 0.000 0.294 160 G HA3 0.365 4.296 3.960 -0.047 0.000 0.294 160 G C -2.200 172.588 174.900 -0.187 0.000 1.423 160 G CA -0.863 44.072 45.100 -0.276 0.000 0.806 160 G HN 0.753 nan 8.290 nan 0.000 0.527 161 H N -0.660 118.297 119.070 -0.188 0.000 3.083 161 H HA 0.534 5.062 4.556 -0.045 0.000 0.339 161 H C -1.049 174.219 175.328 -0.101 0.000 1.020 161 H CA -0.714 55.257 56.048 -0.128 0.000 1.360 161 H CB 1.386 31.076 29.762 -0.120 0.000 1.811 161 H HN 0.409 nan 8.280 nan 0.000 0.493 162 I N 6.107 126.802 120.570 0.208 0.000 2.362 162 I HA 0.231 4.372 4.170 -0.047 0.000 0.289 162 I C -0.583 175.618 176.117 0.140 0.000 0.994 162 I CA -0.903 60.460 61.300 0.104 0.000 1.158 162 I CB 1.665 39.716 38.000 0.084 0.000 1.315 162 I HN 0.270 nan 8.210 nan 0.000 0.451 163 V N 5.253 125.166 119.914 -0.001 0.000 2.328 163 V HA 0.252 4.344 4.120 -0.047 0.000 0.278 163 V C 0.193 176.250 176.094 -0.062 0.000 1.021 163 V CA -0.475 61.797 62.300 -0.047 0.000 0.838 163 V CB 1.313 33.046 31.823 -0.149 0.000 0.999 163 V HN 0.685 nan 8.190 nan 0.000 0.447 164 T N 4.913 119.465 114.554 -0.004 0.000 2.747 164 T HA 0.303 4.624 4.350 -0.047 0.000 0.301 164 T C 0.080 174.763 174.700 -0.029 0.000 0.952 164 T CA -0.177 61.941 62.100 0.031 0.000 0.983 164 T CB 0.809 69.786 68.868 0.182 0.000 0.930 164 T HN 0.355 nan 8.240 nan 0.000 0.494 165 V N 3.594 123.492 119.914 -0.027 0.000 2.322 165 V HA 0.419 4.511 4.120 -0.047 0.000 0.258 165 V C 0.965 177.056 176.094 -0.005 0.000 1.074 165 V CA -0.474 61.801 62.300 -0.041 0.000 0.909 165 V CB 0.273 32.062 31.823 -0.057 0.000 1.090 165 V HN 1.021 nan 8.190 nan 0.000 0.486 166 A N 3.446 126.233 122.820 -0.056 0.000 2.500 166 A HA 0.484 4.776 4.320 -0.047 0.000 0.267 166 A C 0.827 178.346 177.584 -0.108 0.000 1.290 166 A CA -0.103 51.880 52.037 -0.090 0.000 0.928 166 A CB 0.212 19.135 19.000 -0.128 0.000 1.066 166 A HN 0.592 nan 8.150 nan 0.000 0.516 167 S N 0.061 115.725 115.700 -0.060 0.000 2.472 167 S HA 0.782 5.223 4.470 -0.047 0.000 0.303 167 S C -0.107 174.536 174.600 0.072 0.000 1.099 167 S CA -0.062 58.138 58.200 -0.000 0.000 1.077 167 S CB 1.606 64.795 63.200 -0.018 0.000 1.031 167 S HN 0.823 nan 8.310 nan 0.000 0.487 168 A N 1.623 124.557 122.820 0.190 0.000 2.515 168 A HA 0.927 5.219 4.320 -0.047 0.000 0.296 168 A C -0.281 177.448 177.584 0.240 0.000 1.094 168 A CA -0.690 51.475 52.037 0.213 0.000 0.718 168 A CB 0.988 20.150 19.000 0.271 0.000 1.307 168 A HN 0.961 nan 8.150 nan 0.000 0.408 172 V N 2.632 122.521 119.914 -0.041 0.000 2.760 172 V HA 0.222 4.313 4.120 -0.047 0.000 0.309 172 V C 0.195 176.257 176.094 -0.054 0.000 1.077 172 V CA -0.751 61.518 62.300 -0.051 0.000 0.910 172 V CB 2.057 33.726 31.823 -0.257 0.000 1.008 172 V HN 0.862 nan 8.190 nan 0.000 0.424 173 S N 3.138 118.837 115.700 -0.002 0.000 2.603 173 S HA 0.283 4.725 4.470 -0.047 0.000 0.268 173 S C 1.196 175.695 174.600 -0.168 0.000 1.317 173 S CA 0.172 58.337 58.200 -0.058 0.000 1.012 173 S CB 1.622 64.814 63.200 -0.014 0.000 0.926 173 S HN 0.755 nan 8.310 nan 0.000 0.539 174 V N 1.797 121.591 119.914 -0.200 0.000 2.380 174 V HA -0.048 4.044 4.120 -0.047 0.000 0.251 174 V C -0.971 174.944 176.094 -0.299 0.000 1.063 174 V CA 1.754 63.909 62.300 -0.242 0.000 1.055 174 V CB -1.529 30.160 31.823 -0.224 0.000 0.657 174 V HN 0.859 nan 8.190 nan 0.000 0.455 175 P HA -0.049 nan 4.420 nan 0.000 0.222 175 P C 0.847 177.738 177.300 -0.682 0.000 1.147 175 P CA 1.366 64.101 63.100 -0.609 0.000 0.790 175 P CB -0.088 31.082 31.700 -0.884 0.000 0.780 176 F N -2.641 117.161 119.950 -0.247 0.000 2.678 176 F HA 0.209 4.708 4.527 -0.046 0.000 0.305 176 F C 1.775 177.497 175.800 -0.130 0.000 1.090 176 F CA -0.406 57.405 58.000 -0.315 0.000 1.272 176 F CB -0.968 37.460 39.000 -0.953 0.000 1.060 176 F HN -0.203 nan 8.300 nan 0.000 0.576 177 L N 0.185 121.398 121.223 -0.016 0.000 2.012 177 L HA -0.173 4.139 4.340 -0.047 0.000 0.210 177 L C 2.256 179.186 176.870 0.101 0.000 1.073 177 L CA 1.647 56.491 54.840 0.007 0.000 0.748 177 L CB -0.853 41.117 42.059 -0.149 0.000 0.891 177 L HN 0.181 nan 8.230 nan 0.000 0.431 178 L N -0.339 120.925 121.223 0.069 0.000 2.017 178 L HA -0.098 4.214 4.340 -0.047 0.000 0.208 178 L C 2.521 179.522 176.870 0.217 0.000 1.073 178 L CA 2.144 57.055 54.840 0.118 0.000 0.745 178 L CB -1.229 40.879 42.059 0.081 0.000 0.894 178 L HN 0.294 nan 8.230 nan 0.000 0.432 179 A N -1.539 121.436 122.820 0.259 0.000 1.877 179 A HA -0.298 3.994 4.320 -0.047 0.000 0.216 179 A C 2.324 180.022 177.584 0.189 0.000 1.186 179 A CA 1.903 54.130 52.037 0.318 0.000 0.620 179 A CB -1.224 18.003 19.000 0.379 0.000 0.822 179 A HN 0.620 nan 8.150 nan 0.000 0.443 180 Y N 0.192 120.586 120.300 0.157 0.000 2.114 180 Y HA -0.301 4.220 4.550 -0.048 0.000 0.284 180 Y C 2.668 178.683 175.900 0.191 0.000 1.143 180 Y CA 1.860 60.056 58.100 0.160 0.000 1.135 180 Y CB -0.751 37.847 38.460 0.230 0.000 0.980 180 Y HN 0.384 nan 8.280 nan 0.000 0.499 181 C N -0.836 118.683 119.300 0.364 0.000 2.429 181 C HA -0.170 4.262 4.460 -0.047 0.000 0.277 181 C C 3.132 178.445 174.990 0.538 0.000 1.262 181 C CA 1.576 60.852 59.018 0.430 0.000 1.733 181 C CB -1.457 26.474 27.740 0.318 0.000 2.010 181 C HN 0.717 nan 8.230 nan 0.000 0.483 182 S N 1.318 117.251 115.700 0.389 0.000 2.383 182 S HA -0.176 4.266 4.470 -0.047 0.000 0.229 182 S C 2.106 176.893 174.600 0.311 0.000 1.030 182 S CA 2.177 60.616 58.200 0.398 0.000 1.002 182 S CB -0.393 63.058 63.200 0.418 0.000 0.829 182 S HN 0.805 nan 8.310 nan 0.000 0.467 183 S N 0.453 116.111 115.700 -0.071 0.000 2.423 183 S HA 0.025 4.467 4.470 -0.047 0.000 0.231 183 S C 1.781 176.303 174.600 -0.129 0.000 1.014 183 S CA 0.501 58.479 58.200 -0.369 0.000 0.965 183 S CB -0.290 62.444 63.200 -0.776 0.000 0.785 183 S HN 0.354 nan 8.310 nan 0.000 0.495 184 K N 1.054 121.437 120.400 -0.029 0.000 2.076 184 K HA 0.215 4.506 4.320 -0.047 0.000 0.204 184 K C 1.632 178.250 176.600 0.030 0.000 1.051 184 K CA 0.770 57.027 56.287 -0.050 0.000 0.949 184 K CB -1.047 31.417 32.500 -0.061 0.000 0.726 184 K HN 0.493 nan 8.250 nan 0.000 0.443 185 F N 1.779 121.801 119.950 0.120 0.000 2.120 185 F HA -0.265 4.234 4.527 -0.046 0.000 0.300 185 F C 2.461 178.329 175.800 0.113 0.000 1.095 185 F CA 1.494 59.571 58.000 0.129 0.000 1.249 185 F CB -0.624 38.486 39.000 0.184 0.000 0.995 185 F HN 0.037 nan 8.300 nan 0.000 0.480 186 A N -0.028 122.981 122.820 0.315 0.000 1.877 186 A HA -0.114 4.177 4.320 -0.047 0.000 0.216 186 A C 2.394 180.082 177.584 0.174 0.000 1.186 186 A CA 1.859 54.048 52.037 0.253 0.000 0.620 186 A CB -1.356 17.817 19.000 0.288 0.000 0.822 186 A HN 0.326 nan 8.150 nan 0.000 0.443 187 A N -0.667 122.182 122.820 0.047 0.000 1.933 187 A HA 0.016 4.308 4.320 -0.047 0.000 0.218 187 A C 2.215 179.874 177.584 0.126 0.000 1.175 187 A CA 1.757 53.782 52.037 -0.020 0.000 0.628 187 A CB -0.879 18.017 19.000 -0.174 0.000 0.814 187 A HN 0.399 nan 8.150 nan 0.000 0.444 188 V N -0.086 119.877 119.914 0.082 0.000 2.343 188 V HA -0.170 3.922 4.120 -0.047 0.000 0.247 188 V C 2.801 179.001 176.094 0.177 0.000 1.051 188 V CA 1.872 64.229 62.300 0.094 0.000 1.036 188 V CB -1.412 30.410 31.823 -0.002 0.000 0.654 188 V HN 0.608 nan 8.190 nan 0.000 0.451 189 G N -0.843 108.068 108.800 0.185 0.000 2.422 189 G HA2 -0.316 3.615 3.960 -0.047 0.000 0.218 189 G HA3 -0.316 3.615 3.960 -0.047 0.000 0.218 189 G C 1.554 176.548 174.900 0.157 0.000 1.146 189 G CA 0.975 46.179 45.100 0.172 0.000 0.769 189 G HN 0.499 nan 8.290 nan 0.000 0.547 190 F N 1.231 121.209 119.950 0.047 0.000 2.069 190 F HA -0.138 4.361 4.527 -0.048 0.000 0.298 190 F C 2.499 178.274 175.800 -0.040 0.000 1.113 190 F CA 2.227 60.206 58.000 -0.035 0.000 1.214 190 F CB -0.531 38.410 39.000 -0.098 0.000 0.978 190 F HN 0.338 nan 8.300 nan 0.000 0.474 191 H N 0.162 119.305 119.070 0.123 0.000 2.319 191 H HA -0.161 4.367 4.556 -0.047 0.000 0.299 191 H C 2.198 177.471 175.328 -0.091 0.000 1.092 191 H CA 2.532 58.580 56.048 -0.000 0.000 1.302 191 H CB -0.296 29.497 29.762 0.051 0.000 1.373 191 H HN 0.268 nan 8.280 nan 0.000 0.497 192 K N -0.780 119.533 120.400 -0.145 0.000 2.057 192 K HA -0.092 4.200 4.320 -0.047 0.000 0.207 192 K C 2.246 178.719 176.600 -0.212 0.000 1.049 192 K CA 1.785 57.965 56.287 -0.179 0.000 0.931 192 K CB 0.019 32.526 32.500 0.012 0.000 0.714 192 K HN 0.349 nan 8.250 nan 0.000 0.440 193 T N 1.733 116.178 114.554 -0.182 0.000 2.770 193 T HA -0.100 4.222 4.350 -0.047 0.000 0.263 193 T C 1.722 176.264 174.700 -0.263 0.000 1.039 193 T CA 0.823 62.816 62.100 -0.177 0.000 1.142 193 T CB -0.197 68.595 68.868 -0.127 0.000 0.868 193 T HN 0.070 nan 8.240 nan 0.000 0.435 194 L N 1.407 122.382 121.223 -0.414 0.000 2.042 194 L HA -0.104 4.207 4.340 -0.047 0.000 0.210 194 L C 2.445 179.124 176.870 -0.319 0.000 1.076 194 L CA 1.877 56.458 54.840 -0.432 0.000 0.749 194 L CB -1.342 40.336 42.059 -0.635 0.000 0.893 194 L HN 0.189 nan 8.230 nan 0.000 0.432 195 T N -0.416 113.912 114.554 -0.377 0.000 2.665 195 T HA -0.201 4.120 4.350 -0.047 0.000 0.268 195 T C 1.473 176.051 174.700 -0.203 0.000 1.035 195 T CA 1.826 63.737 62.100 -0.315 0.000 1.151 195 T CB -0.396 68.211 68.868 -0.435 0.000 0.862 195 T HN 0.397 nan 8.240 nan 0.000 0.438 196 D N 0.515 120.805 120.400 -0.183 0.000 2.224 196 D HA 0.001 4.612 4.640 -0.047 0.000 0.205 196 D C 2.249 178.487 176.300 -0.104 0.000 0.965 196 D CA 0.629 54.557 54.000 -0.120 0.000 0.852 196 D CB -0.179 40.564 40.800 -0.096 0.000 0.947 196 D HN 0.515 nan 8.370 nan 0.000 0.494 197 E N 0.158 120.284 120.200 -0.124 0.000 2.072 197 E HA -0.096 4.226 4.350 -0.047 0.000 0.191 197 E C 2.248 178.795 176.600 -0.089 0.000 0.985 197 E CA 0.452 56.793 56.400 -0.100 0.000 0.801 197 E CB -0.031 29.600 29.700 -0.114 0.000 0.750 197 E HN 0.264 nan 8.360 nan 0.000 0.452 198 L N 0.664 121.822 121.223 -0.109 0.000 2.046 198 L HA -0.210 4.102 4.340 -0.047 0.000 0.208 198 L C 2.622 179.448 176.870 -0.073 0.000 1.077 198 L CA 1.099 55.885 54.840 -0.090 0.000 0.747 198 L CB -0.513 41.482 42.059 -0.106 0.000 0.896 198 L HN 0.147 nan 8.230 nan 0.000 0.432 199 A N 0.044 122.817 122.820 -0.079 0.000 1.877 199 A HA -0.194 4.097 4.320 -0.047 0.000 0.216 199 A C 2.547 180.102 177.584 -0.049 0.000 1.186 199 A CA 1.806 53.805 52.037 -0.062 0.000 0.620 199 A CB -0.813 18.148 19.000 -0.065 0.000 0.822 199 A HN 0.404 nan 8.150 nan 0.000 0.443 200 A N -0.376 122.414 122.820 -0.050 0.000 1.940 200 A HA -0.058 4.234 4.320 -0.047 0.000 0.219 200 A C 1.962 179.527 177.584 -0.032 0.000 1.176 200 A CA 1.554 53.568 52.037 -0.038 0.000 0.631 200 A CB -0.579 18.398 19.000 -0.038 0.000 0.814 200 A HN 0.485 nan 8.150 nan 0.000 0.446 201 L N -1.019 120.183 121.223 -0.036 0.000 2.599 201 L HA 0.000 4.312 4.340 -0.047 0.000 0.230 201 L C 0.407 177.262 176.870 -0.026 0.000 1.141 201 L CA 0.252 55.075 54.840 -0.029 0.000 0.877 201 L CB -0.411 41.630 42.059 -0.030 0.000 1.009 201 L HN 0.498 nan 8.230 nan 0.000 0.447 202 Q N -0.089 119.693 119.800 -0.030 0.000 2.475 202 Q HA -0.212 4.100 4.340 -0.047 0.000 0.280 202 Q C 0.056 176.040 176.000 -0.026 0.000 1.234 202 Q CA 0.578 56.365 55.803 -0.027 0.000 0.873 202 Q CB -1.787 26.939 28.738 -0.020 0.000 1.256 202 Q HN 0.535 nan 8.270 nan 0.000 0.475 203 I N 1.502 122.052 120.570 -0.033 0.000 2.213 203 I HA 0.005 4.147 4.170 -0.047 0.000 0.295 203 I C 1.794 177.886 176.117 -0.041 0.000 1.172 203 I CA 0.431 61.711 61.300 -0.032 0.000 1.443 203 I CB 0.174 38.152 38.000 -0.035 0.000 1.491 203 I HN 0.232 nan 8.210 nan 0.000 0.652 204 T N -0.635 113.900 114.554 -0.033 0.000 2.995 204 T HA -0.041 4.281 4.350 -0.047 0.000 0.269 204 T C 1.740 176.415 174.700 -0.043 0.000 1.091 204 T CA 0.848 62.925 62.100 -0.038 0.000 1.128 204 T CB -0.004 68.848 68.868 -0.027 0.000 0.891 204 T HN 0.574 nan 8.240 nan 0.000 0.492 205 G N 0.688 109.471 108.800 -0.029 0.000 3.042 205 G HA2 0.364 4.296 3.960 -0.047 0.000 0.212 205 G HA3 0.364 4.296 3.960 -0.047 0.000 0.212 205 G C 0.159 175.014 174.900 -0.075 0.000 1.166 205 G CA -0.229 44.858 45.100 -0.021 0.000 0.767 205 G HN 0.491 nan 8.290 nan 0.000 0.546 206 V N 2.359 122.218 119.914 -0.091 0.000 2.328 206 V HA 0.338 4.430 4.120 -0.047 0.000 0.278 206 V C -0.403 175.591 176.094 -0.167 0.000 1.021 206 V CA -1.014 61.211 62.300 -0.124 0.000 0.838 206 V CB 1.251 33.026 31.823 -0.079 0.000 0.999 206 V HN 0.053 nan 8.190 nan 0.000 0.447 207 K N 2.923 123.156 120.400 -0.278 0.000 2.090 207 K HA 0.722 5.013 4.320 -0.047 0.000 0.249 207 K C 0.161 176.587 176.600 -0.291 0.000 0.995 207 K CA -0.400 55.646 56.287 -0.402 0.000 0.914 207 K CB 1.881 33.909 32.500 -0.787 0.000 1.057 207 K HN 0.797 nan 8.250 nan 0.000 0.462 208 T N -2.305 112.158 114.554 -0.151 0.000 2.909 208 T HA 0.607 4.929 4.350 -0.047 0.000 0.299 208 T C -0.529 174.326 174.700 0.259 0.000 1.073 208 T CA -0.730 61.441 62.100 0.117 0.000 0.999 208 T CB 1.604 70.514 68.868 0.071 0.000 1.098 208 T HN 0.311 nan 8.240 nan 0.000 0.477 209 T N 1.311 116.038 114.554 0.289 0.000 2.971 209 T HA 0.575 4.897 4.350 -0.047 0.000 0.304 209 T C -1.196 173.391 174.700 -0.189 0.000 1.038 209 T CA -0.649 61.500 62.100 0.082 0.000 1.007 209 T CB 1.333 70.277 68.868 0.127 0.000 1.055 209 T HN 1.052 nan 8.240 nan 0.000 0.451 210 C N 4.646 123.635 119.300 -0.519 0.000 2.369 210 C HA 0.766 5.198 4.460 -0.047 0.000 0.322 210 C C -0.517 174.235 174.990 -0.396 0.000 1.258 210 C CA -0.873 57.803 59.018 -0.570 0.000 1.487 210 C CB -0.552 26.561 27.740 -1.044 0.000 2.165 210 C HN 0.909 nan 8.230 nan 0.000 0.483 211 L N 6.922 127.987 121.223 -0.264 0.000 2.261 211 L HA 0.583 4.895 4.340 -0.047 0.000 0.289 211 L C -0.171 176.558 176.870 -0.235 0.000 1.059 211 L CA 0.459 55.166 54.840 -0.223 0.000 0.816 211 L CB 0.487 42.463 42.059 -0.139 0.000 1.191 211 L HN 0.892 nan 8.230 nan 0.000 0.431 212 C N 8.106 127.233 119.300 -0.289 0.000 2.441 212 C HA 0.754 5.186 4.460 -0.047 0.000 0.318 212 C C -2.485 172.383 174.990 -0.204 0.000 1.222 212 C CA -1.913 56.930 59.018 -0.292 0.000 1.474 212 C CB 1.517 29.008 27.740 -0.415 0.000 2.125 212 C HN 0.723 nan 8.230 nan 0.000 0.479 213 P HA 0.223 nan 4.420 nan 0.000 0.275 213 P C 0.103 177.182 177.300 -0.369 0.000 1.228 213 P CA 0.301 63.152 63.100 -0.415 0.000 0.786 213 P CB 0.557 31.718 31.700 -0.899 0.000 0.927 214 N N 0.920 119.511 118.700 -0.181 0.000 2.272 214 N HA -0.184 4.528 4.740 -0.047 0.000 0.185 214 N C 1.355 176.709 175.510 -0.261 0.000 1.014 214 N CA 0.848 53.789 53.050 -0.182 0.000 0.870 214 N CB -0.648 37.763 38.487 -0.126 0.000 0.975 214 N HN 0.529 nan 8.380 nan 0.000 0.433 215 F N -0.227 119.559 119.950 -0.274 0.000 2.307 215 F HA -0.036 4.463 4.527 -0.047 0.000 0.301 215 F C 1.638 177.131 175.800 -0.511 0.000 1.076 215 F CA 0.432 58.127 58.000 -0.509 0.000 1.383 215 F CB -0.949 37.558 39.000 -0.821 0.000 1.055 215 F HN -0.192 nan 8.300 nan 0.000 0.526 216 V N 1.125 120.664 119.914 -0.624 0.000 2.626 216 V HA -0.245 3.847 4.120 -0.047 0.000 0.252 216 V C 1.938 177.915 176.094 -0.195 0.000 1.067 216 V CA 2.080 63.956 62.300 -0.707 0.000 1.081 216 V CB -0.884 30.498 31.823 -0.734 0.000 0.686 216 V HN 0.359 nan 8.190 nan 0.000 0.468 217 N N -0.082 118.509 118.700 -0.182 0.000 2.402 217 N HA -0.054 4.658 4.740 -0.047 0.000 0.174 217 N C 1.908 177.357 175.510 -0.101 0.000 1.027 217 N CA 1.516 54.486 53.050 -0.134 0.000 0.891 217 N CB 0.000 38.311 38.487 -0.294 0.000 1.016 217 N HN 0.666 nan 8.380 nan 0.000 0.439 218 T N -3.471 111.004 114.554 -0.131 0.000 2.990 218 T HA 0.425 4.747 4.350 -0.047 0.000 0.250 218 T C 1.088 175.718 174.700 -0.117 0.000 1.041 218 T CA 0.356 62.386 62.100 -0.117 0.000 1.010 218 T CB 0.328 69.114 68.868 -0.138 0.000 1.003 218 T HN 0.266 nan 8.240 nan 0.000 0.499 219 G N 1.307 110.012 108.800 -0.160 0.000 2.645 219 G HA2 -0.171 3.760 3.960 -0.047 0.000 0.246 219 G HA3 -0.171 3.760 3.960 -0.047 0.000 0.246 219 G C -0.018 174.524 174.900 -0.595 0.000 1.322 219 G CA 0.150 45.065 45.100 -0.309 0.000 0.898 219 G HN 0.284 nan 8.290 nan 0.000 0.573 220 F N -1.159 118.651 119.950 -0.233 0.000 2.479 220 F HA 0.348 4.847 4.527 -0.048 0.000 0.280 220 F C 2.731 178.380 175.800 -0.252 0.000 0.982 220 F CA 0.553 58.282 58.000 -0.451 0.000 1.276 220 F CB -0.415 37.775 39.000 -1.350 0.000 1.137 220 F HN 0.274 nan 8.300 nan 0.000 0.660 221 I N 0.958 121.531 120.570 0.004 0.000 2.315 221 I HA -0.210 3.931 4.170 -0.047 0.000 0.248 221 I C 1.862 177.996 176.117 0.028 0.000 1.117 221 I CA 1.511 62.844 61.300 0.055 0.000 1.404 221 I CB -1.211 36.837 38.000 0.080 0.000 1.071 221 I HN 0.192 nan 8.210 nan 0.000 0.419 222 K N 0.451 120.850 120.400 -0.000 0.000 2.362 222 K HA -0.117 4.174 4.320 -0.047 0.000 0.200 222 K C 0.667 177.256 176.600 -0.018 0.000 1.046 222 K CA 0.450 56.732 56.287 -0.009 0.000 0.952 222 K CB -0.102 32.386 32.500 -0.020 0.000 0.753 222 K HN 0.120 nan 8.250 nan 0.000 0.466 223 N N 0.325 119.010 118.700 -0.025 0.000 2.746 223 N HA 0.156 4.868 4.740 -0.047 0.000 0.250 223 N C -2.488 173.034 175.510 0.019 0.000 1.146 223 N CA -2.339 50.699 53.050 -0.020 0.000 0.828 223 N CB 1.410 39.863 38.487 -0.057 0.000 1.158 223 N HN -0.248 nan 8.380 nan 0.000 0.519 224 P HA -0.083 nan 4.420 nan 0.000 0.218 224 P C 0.986 178.328 177.300 0.070 0.000 1.146 224 P CA 1.047 64.181 63.100 0.057 0.000 0.813 224 P CB 0.407 32.134 31.700 0.044 0.000 0.778 225 S N -0.860 114.873 115.700 0.056 0.000 2.419 225 S HA -0.154 4.288 4.470 -0.047 0.000 0.235 225 S C 1.887 176.550 174.600 0.105 0.000 1.019 225 S CA 1.864 60.105 58.200 0.068 0.000 0.982 225 S CB -1.432 61.797 63.200 0.049 0.000 0.789 225 S HN 0.438 nan 8.310 nan 0.000 0.490 226 T N -0.834 113.793 114.554 0.121 0.000 2.929 226 T HA 0.038 4.360 4.350 -0.047 0.000 0.271 226 T C 1.653 176.489 174.700 0.227 0.000 1.085 226 T CA 1.489 63.709 62.100 0.200 0.000 1.125 226 T CB -0.191 68.815 68.868 0.229 0.000 0.874 226 T HN 0.271 nan 8.240 nan 0.000 0.494 227 S N 0.332 116.143 115.700 0.185 0.000 2.527 227 S HA 0.431 4.872 4.470 -0.047 0.000 0.227 227 S C 1.551 176.224 174.600 0.122 0.000 1.059 227 S CA -0.176 58.124 58.200 0.167 0.000 0.919 227 S CB 0.101 63.404 63.200 0.172 0.000 0.805 227 S HN 0.398 nan 8.310 nan 0.000 0.500 228 L N 0.890 122.176 121.223 0.105 0.000 2.638 228 L HA 0.369 4.680 4.340 -0.047 0.000 0.232 228 L C 1.223 178.141 176.870 0.081 0.000 1.099 228 L CA 0.118 55.008 54.840 0.084 0.000 0.883 228 L CB -0.297 41.802 42.059 0.067 0.000 1.136 228 L HN 0.432 nan 8.230 nan 0.000 0.492 229 G N 1.352 110.206 108.800 0.090 0.000 2.698 229 G HA2 -0.207 3.724 3.960 -0.047 0.000 0.233 229 G HA3 -0.207 3.724 3.960 -0.047 0.000 0.233 229 G C -2.608 172.328 174.900 0.060 0.000 1.352 229 G CA -0.651 44.497 45.100 0.080 0.000 0.879 229 G HN 0.066 nan 8.290 nan 0.000 0.567 230 P HA 0.428 nan 4.420 nan 0.000 0.274 230 P C 0.357 177.692 177.300 0.059 0.000 1.237 230 P CA 0.742 63.872 63.100 0.051 0.000 0.793 230 P CB 1.107 32.829 31.700 0.037 0.000 0.977 231 T N -1.232 113.360 114.554 0.064 0.000 2.883 231 T HA 0.685 5.007 4.350 -0.047 0.000 0.284 231 T C -0.069 174.664 174.700 0.056 0.000 1.041 231 T CA -0.942 61.201 62.100 0.072 0.000 1.007 231 T CB 0.661 69.587 68.868 0.097 0.000 1.220 231 T HN 0.194 nan 8.240 nan 0.000 0.552 232 L N 0.997 122.253 121.223 0.056 0.000 2.331 232 L HA 0.520 4.831 4.340 -0.047 0.000 0.275 232 L C 0.403 177.299 176.870 0.043 0.000 1.022 232 L CA -1.274 53.591 54.840 0.042 0.000 0.812 232 L CB 1.526 43.606 42.059 0.035 0.000 1.257 232 L HN 0.668 nan 8.230 nan 0.000 0.435 233 E N 2.123 122.343 120.200 0.033 0.000 2.404 233 E HA 0.068 4.390 4.350 -0.047 0.000 0.261 233 E C -1.694 174.925 176.600 0.030 0.000 1.074 233 E CA -1.585 54.834 56.400 0.032 0.000 0.917 233 E CB 0.636 30.351 29.700 0.025 0.000 0.965 233 E HN 0.329 nan 8.360 nan 0.000 0.433 234 P HA -0.211 nan 4.420 nan 0.000 0.216 234 P C 1.246 178.556 177.300 0.017 0.000 1.150 234 P CA 2.487 65.603 63.100 0.027 0.000 0.843 234 P CB 0.209 31.928 31.700 0.030 0.000 0.787 235 E N 0.554 120.766 120.200 0.021 0.000 2.077 235 E HA -0.266 4.055 4.350 -0.047 0.000 0.193 235 E C 1.872 178.475 176.600 0.005 0.000 0.989 235 E CA 1.651 58.061 56.400 0.016 0.000 0.800 235 E CB -1.513 28.199 29.700 0.020 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.452 236 E N -0.051 120.152 120.200 0.006 0.000 2.072 236 E HA -0.093 4.229 4.350 -0.047 0.000 0.191 236 E C 2.349 178.947 176.600 -0.003 0.000 0.985 236 E CA 1.183 57.583 56.400 -0.000 0.000 0.801 236 E CB -0.140 29.563 29.700 0.005 0.000 0.750 236 E HN 0.391 nan 8.360 nan 0.000 0.452 237 V N 1.047 120.963 119.914 0.003 0.000 2.287 237 V HA -0.250 3.842 4.120 -0.047 0.000 0.248 237 V C 2.332 178.417 176.094 -0.015 0.000 1.053 237 V CA 1.491 63.789 62.300 -0.002 0.000 1.027 237 V CB -0.429 31.398 31.823 0.006 0.000 0.646 237 V HN 0.141 nan 8.190 nan 0.000 0.447 238 V N 0.569 120.473 119.914 -0.017 0.000 2.427 238 V HA -0.231 3.861 4.120 -0.047 0.000 0.248 238 V C 2.306 178.379 176.094 -0.035 0.000 1.051 238 V CA 2.176 64.458 62.300 -0.030 0.000 1.048 238 V CB -1.073 30.733 31.823 -0.029 0.000 0.666 238 V HN 0.692 nan 8.190 nan 0.000 0.456 239 N N 0.748 119.433 118.700 -0.025 0.000 2.061 239 N HA -0.227 4.484 4.740 -0.047 0.000 0.193 239 N C 1.964 177.467 175.510 -0.011 0.000 1.030 239 N CA 1.892 54.926 53.050 -0.025 0.000 0.856 239 N CB -0.165 38.305 38.487 -0.028 0.000 1.023 239 N HN 0.423 nan 8.380 nan 0.000 0.424 240 R N -0.608 119.885 120.500 -0.010 0.000 2.090 240 R HA -0.034 4.278 4.340 -0.047 0.000 0.228 240 R C 2.080 178.387 176.300 0.011 0.000 1.110 240 R CA 1.004 57.109 56.100 0.008 0.000 0.973 240 R CB -0.520 29.778 30.300 -0.005 0.000 0.869 240 R HN 0.254 nan 8.270 nan 0.000 0.440 241 L N 0.650 121.859 121.223 -0.024 0.000 2.012 241 L HA -0.160 4.152 4.340 -0.047 0.000 0.210 241 L C 2.066 178.900 176.870 -0.060 0.000 1.073 241 L CA 1.852 56.664 54.840 -0.048 0.000 0.748 241 L CB -0.300 41.727 42.059 -0.054 0.000 0.891 241 L HN 0.119 nan 8.230 nan 0.000 0.431 242 M N -1.258 118.296 119.600 -0.076 0.000 2.117 242 M HA -0.203 4.248 4.480 -0.047 0.000 0.262 242 M C 2.425 178.675 176.300 -0.083 0.000 1.065 242 M CA 1.756 56.969 55.300 -0.145 0.000 1.114 242 M CB -1.589 30.895 32.600 -0.192 0.000 1.361 242 M HN 0.481 nan 8.290 nan 0.000 0.408 243 H N 0.083 119.094 119.070 -0.099 0.000 2.353 243 H HA -0.055 4.472 4.556 -0.049 0.000 0.300 243 H C 2.005 177.303 175.328 -0.050 0.000 1.090 243 H CA 2.272 58.279 56.048 -0.068 0.000 1.327 243 H CB -0.395 29.336 29.762 -0.051 0.000 1.383 243 H HN 0.364 nan 8.280 nan 0.000 0.508 244 G N 0.305 109.081 108.800 -0.040 0.000 2.421 244 G HA2 -0.202 3.729 3.960 -0.047 0.000 0.216 244 G HA3 -0.202 3.729 3.960 -0.047 0.000 0.216 244 G C 1.807 176.667 174.900 -0.067 0.000 1.171 244 G CA 0.995 46.051 45.100 -0.073 0.000 0.775 244 G HN 0.458 nan 8.290 nan 0.000 0.543 245 I N 0.414 120.941 120.570 -0.071 0.000 2.179 245 I HA -0.134 4.007 4.170 -0.047 0.000 0.242 245 I C 2.631 178.754 176.117 0.009 0.000 1.088 245 I CA 0.834 62.099 61.300 -0.059 0.000 1.357 245 I CB -0.188 37.721 38.000 -0.153 0.000 1.051 245 I HN 0.109 nan 8.210 nan 0.000 0.409 246 L N 0.098 121.270 121.223 -0.085 0.000 2.217 246 L HA -0.116 4.196 4.340 -0.047 0.000 0.211 246 L C 2.264 179.079 176.870 -0.091 0.000 1.107 246 L CA 1.496 56.290 54.840 -0.076 0.000 0.783 246 L CB -0.751 41.239 42.059 -0.116 0.000 0.919 246 L HN 0.422 nan 8.230 nan 0.000 0.442 247 T N -4.510 109.942 114.554 -0.170 0.000 3.122 247 T HA 0.113 4.435 4.350 -0.047 0.000 0.250 247 T C 0.540 175.195 174.700 -0.076 0.000 1.067 247 T CA -0.339 61.663 62.100 -0.163 0.000 0.966 247 T CB -0.068 68.617 68.868 -0.304 0.000 1.002 247 T HN 0.342 nan 8.240 nan 0.000 0.542 248 E N 1.200 121.398 120.200 -0.004 0.000 2.360 248 E HA -0.160 4.161 4.350 -0.047 0.000 0.238 248 E C -0.585 176.007 176.600 -0.014 0.000 1.186 248 E CA 0.030 56.442 56.400 0.019 0.000 0.719 248 E CB -0.962 28.703 29.700 -0.057 0.000 1.236 248 E HN 0.575 nan 8.360 nan 0.000 0.386 249 Q N 0.303 120.095 119.800 -0.014 0.000 2.352 249 Q HA 0.118 4.430 4.340 -0.047 0.000 0.260 249 Q C 1.150 177.148 176.000 -0.003 0.000 0.976 249 Q CA 0.438 56.229 55.803 -0.021 0.000 0.881 249 Q CB 0.822 29.538 28.738 -0.037 0.000 1.235 249 Q HN 0.236 nan 8.270 nan 0.000 0.419 250 K N 0.689 121.088 120.400 -0.001 0.000 2.137 250 K HA 0.111 4.403 4.320 -0.047 0.000 0.202 250 K C 0.348 176.896 176.600 -0.087 0.000 1.052 250 K CA 0.810 57.129 56.287 0.053 0.000 0.961 250 K CB 0.388 32.950 32.500 0.104 0.000 0.741 250 K HN 0.417 nan 8.250 nan 0.000 0.452 251 M N 0.868 120.370 119.600 -0.164 0.000 2.395 251 M HA 0.394 4.846 4.480 -0.047 0.000 0.307 251 M C -1.129 174.942 176.300 -0.383 0.000 1.091 251 M CA -0.498 54.571 55.300 -0.385 0.000 0.919 251 M CB 2.062 34.388 32.600 -0.457 0.000 1.662 251 M HN -0.085 nan 8.290 nan 0.000 0.440 252 I N 2.889 123.170 120.570 -0.481 0.000 2.476 252 I HA 0.358 4.499 4.170 -0.047 0.000 0.281 252 I C -1.175 174.715 176.117 -0.378 0.000 1.040 252 I CA -0.320 60.793 61.300 -0.312 0.000 1.094 252 I CB 1.223 39.123 38.000 -0.168 0.000 1.219 252 I HN 0.410 nan 8.210 nan 0.000 0.450 253 F N 7.022 126.923 119.950 -0.081 0.000 2.396 253 F HA 0.628 5.127 4.527 -0.047 0.000 0.343 253 F C 0.458 176.210 175.800 -0.081 0.000 1.104 253 F CA -0.670 57.269 58.000 -0.102 0.000 1.161 253 F CB 1.129 40.072 39.000 -0.096 0.000 1.146 253 F HN 0.270 nan 8.300 nan 0.000 0.522 254 I N 1.167 121.798 120.570 0.102 0.000 2.865 254 I HA 0.638 4.780 4.170 -0.047 0.000 0.302 254 I C -2.907 173.232 176.117 0.037 0.000 1.140 254 I CA -2.840 58.490 61.300 0.050 0.000 1.021 254 I CB 2.464 40.474 38.000 0.016 0.000 1.233 254 I HN 0.183 nan 8.210 nan 0.000 0.427 255 P HA 0.137 nan 4.420 nan 0.000 0.276 255 P C -0.303 177.051 177.300 0.090 0.000 1.235 255 P CA 0.043 63.177 63.100 0.057 0.000 0.772 255 P CB 1.199 32.932 31.700 0.056 0.000 0.871 256 S N 1.505 117.290 115.700 0.142 0.000 2.645 256 S HA 0.343 4.785 4.470 -0.047 0.000 0.266 256 S C 0.589 175.317 174.600 0.213 0.000 1.258 256 S CA -0.435 57.896 58.200 0.218 0.000 0.990 256 S CB 0.217 63.662 63.200 0.408 0.000 0.967 256 S HN 0.458 nan 8.310 nan 0.000 0.556 257 S N -0.172 115.662 115.700 0.223 0.000 2.499 257 S HA 0.302 4.744 4.470 -0.047 0.000 0.238 257 S C 0.432 175.128 174.600 0.161 0.000 1.205 257 S CA -0.568 57.759 58.200 0.211 0.000 1.203 257 S CB -0.446 62.884 63.200 0.216 0.000 0.954 257 S HN 0.662 nan 8.310 nan 0.000 0.484 258 I N 1.935 122.591 120.570 0.143 0.000 2.761 258 I HA 0.298 4.439 4.170 -0.047 0.000 0.261 258 I C 1.361 177.363 176.117 -0.192 0.000 1.198 258 I CA 0.990 62.299 61.300 0.016 0.000 1.482 258 I CB -0.298 37.841 38.000 0.231 0.000 1.100 258 I HN 0.656 nan 8.210 nan 0.000 0.445 259 A N -0.096 122.684 122.820 -0.065 0.000 2.519 259 A HA -0.309 3.982 4.320 -0.047 0.000 0.297 259 A C 1.153 178.719 177.584 -0.030 0.000 1.472 259 A CA 0.901 52.899 52.037 -0.066 0.000 0.739 259 A CB -2.770 16.095 19.000 -0.225 0.000 1.096 259 A HN 0.597 nan 8.150 nan 0.000 0.414 260 F N -0.102 119.803 119.950 -0.074 0.000 2.043 260 F HA -0.177 4.322 4.527 -0.048 0.000 0.297 260 F C 1.932 177.667 175.800 -0.109 0.000 1.121 260 F CA 2.622 60.545 58.000 -0.129 0.000 1.199 260 F CB -0.207 38.751 39.000 -0.070 0.000 0.968 260 F HN 0.445 nan 8.300 nan 0.000 0.478 261 L N -0.432 120.826 121.223 0.058 0.000 2.093 261 L HA -0.191 4.120 4.340 -0.047 0.000 0.208 261 L C 2.576 179.388 176.870 -0.096 0.000 1.085 261 L CA 1.760 56.575 54.840 -0.042 0.000 0.755 261 L CB -1.127 40.980 42.059 0.080 0.000 0.904 261 L HN 0.371 nan 8.230 nan 0.000 0.435 262 T N -4.915 109.611 114.554 -0.048 0.000 2.904 262 T HA -0.142 4.180 4.350 -0.047 0.000 0.267 262 T C 1.801 176.449 174.700 -0.086 0.000 1.059 262 T CA 1.515 63.591 62.100 -0.039 0.000 1.137 262 T CB -0.559 68.321 68.868 0.019 0.000 0.879 262 T HN 0.156 nan 8.240 nan 0.000 0.467 263 T N 2.248 116.713 114.554 -0.149 0.000 2.746 263 T HA 0.102 4.424 4.350 -0.047 0.000 0.267 263 T C 1.819 176.380 174.700 -0.231 0.000 1.039 263 T CA 1.273 63.258 62.100 -0.192 0.000 1.142 263 T CB -0.448 68.261 68.868 -0.265 0.000 0.866 263 T HN 0.296 nan 8.240 nan 0.000 0.444 264 L N 0.815 121.847 121.223 -0.318 0.000 2.179 264 L HA -0.028 4.284 4.340 -0.047 0.000 0.208 264 L C 2.907 179.662 176.870 -0.192 0.000 1.096 264 L CA 0.809 55.463 54.840 -0.311 0.000 0.779 264 L CB -0.371 41.420 42.059 -0.446 0.000 0.922 264 L HN 0.142 nan 8.230 nan 0.000 0.443 265 E N -0.118 119.995 120.200 -0.145 0.000 2.265 265 E HA -0.168 4.154 4.350 -0.047 0.000 0.196 265 E C 2.097 178.649 176.600 -0.081 0.000 0.996 265 E CA 0.672 57.017 56.400 -0.093 0.000 0.832 265 E CB -0.324 29.340 29.700 -0.061 0.000 0.756 265 E HN 0.483 nan 8.360 nan 0.000 0.491 266 R N -0.057 120.391 120.500 -0.087 0.000 2.341 266 R HA -0.001 4.311 4.340 -0.047 0.000 0.213 266 R C 2.321 178.573 176.300 -0.080 0.000 1.082 266 R CA 1.269 57.327 56.100 -0.071 0.000 1.017 266 R CB -0.485 29.776 30.300 -0.065 0.000 0.860 266 R HN 0.541 nan 8.270 nan 0.000 0.473 267 I N -3.648 116.863 120.570 -0.098 0.000 3.136 267 I HA 0.153 4.295 4.170 -0.047 0.000 0.262 267 I C 0.991 177.060 176.117 -0.080 0.000 1.132 267 I CA -0.397 60.848 61.300 -0.092 0.000 1.450 267 I CB -0.089 37.845 38.000 -0.111 0.000 1.315 267 I HN -0.049 nan 8.210 nan 0.000 0.460 268 L N 0.000 121.171 121.223 -0.087 0.000 2.949 268 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 268 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 268 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502