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 3m6s_1_C DATA FIRST_RESID 0 DATA SEQUENCE GDTLCIGYHA NNSTDTVDTV LEKNVTVTHS VNLLEDKHNG KLcKLRGVAP DATA SEQUENCE LHLGKcNIAG WILGNPEcES LSTASSWSYI VETSSSDNGT cYPGDFIDYE DATA SEQUENCE ELREQLSSVS SFERFEIFPK TSSWPNHDSN KGVTAAcPHA GAKSFYKNLI DATA SEQUENCE WLVKKGNSYP KLSKSYINDK GKEVLVLWGI HHPSTSADQQ SLYQNADAYV DATA SEQUENCE FVGTSKYSKK FKPEIAIRPK VRDQEGRMNY YWTLVEPGDK ITFEATGNLV DATA SEQUENCE VPRYAFAMER NAGSGIIISD TPVHDcNTTc QTPKGAINTS LPFQNIHPIT DATA SEQUENCE IGKcPKYVKS TKLRLATGLR NVP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 1 D N 1.164 121.564 120.400 -0.001 0.000 2.351 1 D HA 0.515 5.154 4.640 -0.002 0.000 0.251 1 D C 0.580 176.879 176.300 -0.001 0.000 1.137 1 D CA 0.499 54.498 54.000 -0.002 0.000 0.879 1 D CB 1.466 42.265 40.800 -0.001 0.000 1.181 1 D HN 0.552 nan 8.370 nan 0.000 0.448 2 T N -0.303 114.250 114.554 -0.002 0.000 2.876 2 T HA 0.591 4.940 4.350 -0.002 0.000 0.289 2 T C -0.254 174.444 174.700 -0.002 0.000 1.014 2 T CA -1.009 61.090 62.100 -0.002 0.000 0.986 2 T CB 1.408 70.273 68.868 -0.004 0.000 1.021 2 T HN 0.195 nan 8.240 nan 0.000 0.458 3 L N 2.223 123.445 121.223 -0.001 0.000 2.341 3 L HA 0.678 5.017 4.340 -0.002 0.000 0.278 3 L C -1.096 175.774 176.870 -0.001 0.000 1.005 3 L CA -0.737 54.103 54.840 -0.000 0.000 0.818 3 L CB 1.342 43.402 42.059 0.002 0.000 1.259 3 L HN 0.929 nan 8.230 nan 0.000 0.418 4 C N 4.882 124.180 119.300 -0.003 0.000 2.455 4 C HA 0.573 5.032 4.460 -0.002 0.000 0.320 4 C C 0.023 175.012 174.990 -0.002 0.000 1.226 4 C CA -0.997 58.017 59.018 -0.006 0.000 1.569 4 C CB 1.426 29.155 27.740 -0.018 0.000 2.200 4 C HN 0.455 nan 8.230 nan 0.000 0.491 5 I N 2.806 123.380 120.570 0.006 0.000 2.385 5 I HA 0.707 4.876 4.170 -0.002 0.000 0.294 5 I C 0.684 176.808 176.117 0.011 0.000 0.988 5 I CA 0.580 61.893 61.300 0.022 0.000 1.265 5 I CB 0.590 38.615 38.000 0.041 0.000 1.388 5 I HN 0.958 nan 8.210 nan 0.000 0.480 6 G N 5.419 114.228 108.800 0.015 0.000 2.682 6 G HA2 0.707 4.666 3.960 -0.002 0.000 0.303 6 G HA3 0.707 4.666 3.960 -0.002 0.000 0.303 6 G C -2.006 172.924 174.900 0.049 0.000 1.341 6 G CA -0.466 44.590 45.100 -0.073 0.000 0.784 6 G HN 0.536 nan 8.290 nan 0.000 0.497 7 Y N -2.172 118.154 120.300 0.043 0.000 2.597 7 Y HA 0.752 5.301 4.550 -0.002 0.000 0.340 7 Y C -0.390 175.568 175.900 0.097 0.000 1.097 7 Y CA -1.582 56.560 58.100 0.070 0.000 1.037 7 Y CB 0.751 39.246 38.460 0.058 0.000 1.305 7 Y HN 0.810 nan 8.280 nan 0.000 0.463 8 H N 1.381 120.581 119.070 0.216 0.000 2.871 8 H HA 0.626 5.181 4.556 -0.002 0.000 0.355 8 H C -0.837 174.584 175.328 0.154 0.000 1.092 8 H CA 0.708 56.839 56.048 0.138 0.000 1.420 8 H CB 0.685 30.534 29.762 0.144 0.000 1.400 8 H HN 1.023 nan 8.280 nan 0.000 0.604 9 A N 4.273 126.797 122.820 -0.493 0.000 2.539 9 A HA 0.576 4.896 4.320 -0.002 0.000 0.296 9 A C -0.986 176.227 177.584 -0.618 0.000 1.073 9 A CA -0.382 51.415 52.037 -0.400 0.000 0.700 9 A CB 1.508 20.410 19.000 -0.163 0.000 1.296 9 A HN 1.014 nan 8.150 nan 0.000 0.405 10 N N -0.083 118.410 118.700 -0.346 0.000 3.364 10 N HA 0.205 4.944 4.740 -0.002 0.000 0.294 10 N C 0.123 175.566 175.510 -0.113 0.000 1.562 10 N CA -0.538 52.377 53.050 -0.225 0.000 0.862 10 N CB -0.136 38.260 38.487 -0.153 0.000 1.691 10 N HN 0.241 nan 8.380 nan 0.000 0.572 11 N N -0.047 118.612 118.700 -0.069 0.000 2.091 11 N HA -0.141 4.598 4.740 -0.002 0.000 0.193 11 N C 0.034 175.514 175.510 -0.051 0.000 1.021 11 N CA 1.262 54.284 53.050 -0.046 0.000 0.862 11 N CB -0.563 37.908 38.487 -0.026 0.000 1.018 11 N HN 0.612 nan 8.380 nan 0.000 0.429 12 S N -0.973 114.685 115.700 -0.070 0.000 2.571 12 S HA -0.026 4.443 4.470 -0.002 0.000 0.298 12 S C 1.046 175.618 174.600 -0.045 0.000 1.280 12 S CA 0.886 59.047 58.200 -0.066 0.000 1.052 12 S CB 0.299 63.436 63.200 -0.105 0.000 0.799 12 S HN 0.545 nan 8.310 nan 0.000 0.501 13 T N 0.240 114.775 114.554 -0.032 0.000 3.058 13 T HA 0.224 4.573 4.350 -0.002 0.000 0.278 13 T C -0.397 174.293 174.700 -0.017 0.000 0.974 13 T CA -0.583 61.503 62.100 -0.023 0.000 0.893 13 T CB -0.126 68.732 68.868 -0.017 0.000 1.138 13 T HN 0.539 nan 8.240 nan 0.000 0.529 14 D N 4.135 124.525 120.400 -0.017 0.000 2.525 14 D HA 0.219 4.858 4.640 -0.002 0.000 0.235 14 D C 0.618 176.914 176.300 -0.007 0.000 1.137 14 D CA 0.790 54.785 54.000 -0.009 0.000 0.868 14 D CB 1.056 41.854 40.800 -0.004 0.000 1.180 14 D HN 0.562 nan 8.370 nan 0.000 0.465 15 T N -2.006 112.546 114.554 -0.004 0.000 2.912 15 T HA 0.668 5.017 4.350 -0.002 0.000 0.288 15 T C 0.042 174.742 174.700 -0.000 0.000 1.030 15 T CA -0.931 61.167 62.100 -0.003 0.000 1.020 15 T CB 1.652 70.516 68.868 -0.005 0.000 1.056 15 T HN 0.265 nan 8.240 nan 0.000 0.480 16 V N -1.356 118.558 119.914 -0.000 0.000 3.074 16 V HA 0.799 4.918 4.120 -0.002 0.000 0.314 16 V C -1.455 174.637 176.094 -0.004 0.000 1.117 16 V CA -1.087 61.213 62.300 0.000 0.000 1.014 16 V CB 2.084 33.910 31.823 0.005 0.000 1.057 16 V HN 0.901 nan 8.190 nan 0.000 0.438 17 D N 1.485 121.881 120.400 -0.007 0.000 2.228 17 D HA 0.726 5.365 4.640 -0.002 0.000 0.247 17 D C 0.128 176.423 176.300 -0.009 0.000 0.995 17 D CA 0.134 54.128 54.000 -0.010 0.000 0.903 17 D CB 2.055 42.846 40.800 -0.014 0.000 1.205 17 D HN 1.115 nan 8.370 nan 0.000 0.459 18 T N -3.279 111.269 114.554 -0.010 0.000 2.858 18 T HA 0.361 4.710 4.350 -0.002 0.000 0.285 18 T C 1.321 176.013 174.700 -0.012 0.000 1.052 18 T CA -0.513 61.581 62.100 -0.010 0.000 1.009 18 T CB 0.866 69.728 68.868 -0.009 0.000 1.241 18 T HN 0.070 nan 8.240 nan 0.000 0.542 19 V N 0.036 119.943 119.914 -0.012 0.000 2.515 19 V HA 0.051 4.170 4.120 -0.002 0.000 0.250 19 V C 2.143 178.230 176.094 -0.012 0.000 1.058 19 V CA 1.319 63.611 62.300 -0.013 0.000 1.064 19 V CB -1.381 30.434 31.823 -0.012 0.000 0.675 19 V HN 0.770 nan 8.190 nan 0.000 0.461 20 L N -0.474 120.742 121.223 -0.011 0.000 2.307 20 L HA 0.369 4.708 4.340 -0.002 0.000 0.211 20 L C 1.215 178.079 176.870 -0.010 0.000 1.099 20 L CA 0.715 55.549 54.840 -0.010 0.000 0.816 20 L CB 0.024 42.078 42.059 -0.010 0.000 0.952 20 L HN 0.444 nan 8.230 nan 0.000 0.455 21 E N 0.168 120.362 120.200 -0.010 0.000 2.331 21 E HA 0.340 4.690 4.350 -0.002 0.000 0.275 21 E C -1.129 175.465 176.600 -0.010 0.000 0.895 21 E CA -0.634 55.760 56.400 -0.010 0.000 0.753 21 E CB 1.992 31.686 29.700 -0.009 0.000 1.216 21 E HN -0.055 nan 8.360 nan 0.000 0.434 22 K N 2.190 122.584 120.400 -0.010 0.000 2.110 22 K HA 0.324 4.643 4.320 -0.002 0.000 0.263 22 K C -0.403 176.192 176.600 -0.009 0.000 0.975 22 K CA -0.660 55.620 56.287 -0.010 0.000 0.895 22 K CB 0.715 33.208 32.500 -0.011 0.000 1.060 22 K HN 0.490 nan 8.250 nan 0.000 0.448 23 N N 0.600 119.295 118.700 -0.008 0.000 2.746 23 N HA -0.146 4.593 4.740 -0.002 0.000 0.250 23 N C -1.448 174.058 175.510 -0.007 0.000 1.055 23 N CA 0.322 53.368 53.050 -0.007 0.000 0.699 23 N CB -0.900 37.582 38.487 -0.008 0.000 0.919 23 N HN 0.222 nan 8.380 nan 0.000 0.548 24 V N 1.227 121.137 119.914 -0.006 0.000 2.406 24 V HA 0.242 4.361 4.120 -0.002 0.000 0.272 24 V C 0.927 177.018 176.094 -0.005 0.000 1.043 24 V CA -0.437 61.859 62.300 -0.006 0.000 0.915 24 V CB 1.575 33.394 31.823 -0.006 0.000 0.988 24 V HN 0.240 nan 8.190 nan 0.000 0.466 25 T N 5.599 120.149 114.554 -0.005 0.000 2.870 25 T HA 0.397 4.746 4.350 -0.002 0.000 0.300 25 T C 0.051 174.748 174.700 -0.005 0.000 0.989 25 T CA -0.120 61.976 62.100 -0.008 0.000 1.139 25 T CB 0.892 69.754 68.868 -0.011 0.000 0.920 25 T HN 0.713 nan 8.240 nan 0.000 0.537 26 V N 0.744 120.655 119.914 -0.006 0.000 2.960 26 V HA 0.661 4.780 4.120 -0.002 0.000 0.315 26 V C 1.224 177.305 176.094 -0.021 0.000 1.087 26 V CA -0.544 61.758 62.300 0.003 0.000 0.982 26 V CB 1.387 33.222 31.823 0.020 0.000 1.039 26 V HN 0.862 nan 8.190 nan 0.000 0.437 27 T N -1.076 113.472 114.554 -0.010 0.000 2.985 27 T HA 0.149 4.498 4.350 -0.002 0.000 0.266 27 T C 0.517 174.963 174.700 -0.423 0.000 1.076 27 T CA 1.398 63.418 62.100 -0.134 0.000 1.135 27 T CB -0.527 68.374 68.868 0.055 0.000 0.890 27 T HN 0.914 nan 8.240 nan 0.000 0.480 28 H N -0.423 118.682 119.070 0.060 0.000 3.037 28 H HA 0.699 5.255 4.556 -0.002 0.000 0.355 28 H C -1.073 174.272 175.328 0.027 0.000 1.263 28 H CA -0.433 55.640 56.048 0.042 0.000 1.129 28 H CB 2.169 31.953 29.762 0.038 0.000 1.861 28 H HN 0.296 nan 8.280 nan 0.000 0.546 29 S N 1.206 116.996 115.700 0.150 0.000 2.614 29 S HA 0.519 4.988 4.470 -0.002 0.000 0.280 29 S C -2.144 172.495 174.600 0.066 0.000 1.111 29 S CA -0.595 57.653 58.200 0.081 0.000 0.847 29 S CB 1.370 64.601 63.200 0.051 0.000 1.079 29 S HN 0.663 nan 8.310 nan 0.000 0.452 30 V N 3.004 122.947 119.914 0.049 0.000 2.808 30 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 30 V C -0.974 175.143 176.094 0.037 0.000 1.099 30 V CA -0.675 61.649 62.300 0.040 0.000 0.920 30 V CB 2.009 33.851 31.823 0.033 0.000 1.014 30 V HN 1.054 nan 8.190 nan 0.000 0.425 31 N N 4.183 122.904 118.700 0.035 0.000 2.499 31 N HA 0.365 5.104 4.740 -0.002 0.000 0.281 31 N C -0.008 175.532 175.510 0.050 0.000 1.098 31 N CA -0.159 52.914 53.050 0.040 0.000 0.979 31 N CB 1.616 40.123 38.487 0.034 0.000 1.121 31 N HN 0.660 nan 8.380 nan 0.000 0.466 32 L N 2.685 123.953 121.223 0.075 0.000 2.693 32 L HA 0.460 4.799 4.340 -0.002 0.000 0.235 32 L C -0.713 176.252 176.870 0.158 0.000 1.127 32 L CA -0.001 54.904 54.840 0.107 0.000 0.914 32 L CB -0.054 42.100 42.059 0.159 0.000 1.193 32 L HN 0.574 nan 8.230 nan 0.000 0.502 33 L N 0.261 121.559 121.223 0.126 0.000 2.325 33 L HA 0.501 4.840 4.340 -0.002 0.000 0.281 33 L C -0.343 176.580 176.870 0.088 0.000 1.004 33 L CA -0.422 54.500 54.840 0.137 0.000 0.823 33 L CB 1.299 43.413 42.059 0.093 0.000 1.236 33 L HN -0.034 nan 8.230 nan 0.000 0.415 34 E N 2.595 122.849 120.200 0.089 0.000 2.223 34 E HA 0.218 4.567 4.350 -0.002 0.000 0.282 34 E C -0.329 176.320 176.600 0.081 0.000 1.046 34 E CA 0.125 56.567 56.400 0.069 0.000 0.857 34 E CB 0.776 30.513 29.700 0.061 0.000 1.055 34 E HN 0.653 nan 8.360 nan 0.000 0.409 35 D N 3.165 123.605 120.400 0.067 0.000 2.503 35 D HA 0.072 4.711 4.640 -0.002 0.000 0.218 35 D C -0.488 175.858 176.300 0.076 0.000 1.183 35 D CA -0.301 53.746 54.000 0.078 0.000 0.827 35 D CB 0.279 41.112 40.800 0.056 0.000 1.034 35 D HN 0.042 nan 8.370 nan 0.000 0.510 36 K N 1.175 121.607 120.400 0.054 0.000 2.235 36 K HA 0.399 4.718 4.320 -0.002 0.000 0.266 36 K C -0.236 176.394 176.600 0.050 0.000 0.980 36 K CA -0.549 55.741 56.287 0.004 0.000 0.849 36 K CB 1.409 33.894 32.500 -0.024 0.000 1.098 36 K HN 0.432 nan 8.250 nan 0.000 0.445 37 H N -1.119 117.962 119.070 0.019 0.000 2.737 37 H HA 0.388 4.943 4.556 -0.002 0.000 0.358 37 H C 0.458 175.784 175.328 -0.002 0.000 1.187 37 H CA -0.888 55.166 56.048 0.010 0.000 1.221 37 H CB 0.837 30.608 29.762 0.015 0.000 1.799 37 H HN 0.440 nan 8.280 nan 0.000 0.568 38 N N 0.005 118.760 118.700 0.092 0.000 2.336 38 N HA 0.086 4.825 4.740 -0.002 0.000 0.189 38 N C 1.088 176.632 175.510 0.057 0.000 1.113 38 N CA 0.247 53.303 53.050 0.010 0.000 0.858 38 N CB -0.023 38.466 38.487 0.003 0.000 0.970 38 N HN 1.155 nan 8.380 nan 0.000 0.471 39 G N -0.184 108.790 108.800 0.289 0.000 2.179 39 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.257 39 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.257 39 G C -0.383 174.589 174.900 0.121 0.000 1.010 39 G CA 0.719 45.964 45.100 0.242 0.000 0.736 39 G HN 0.557 nan 8.290 nan 0.000 0.513 40 K N -0.838 119.621 120.400 0.099 0.000 2.426 40 K HA 0.680 4.999 4.320 -0.002 0.000 0.251 40 K C 0.003 176.657 176.600 0.090 0.000 0.941 40 K CA -1.000 55.343 56.287 0.094 0.000 0.808 40 K CB 1.891 34.415 32.500 0.040 0.000 1.265 40 K HN 0.070 nan 8.250 nan 0.000 0.432 41 L N 2.511 123.798 121.223 0.107 0.000 2.265 41 L HA 0.394 4.733 4.340 -0.002 0.000 0.288 41 L C -0.446 176.507 176.870 0.140 0.000 1.058 41 L CA -0.701 54.211 54.840 0.120 0.000 0.809 41 L CB 0.669 42.800 42.059 0.119 0.000 1.179 41 L HN 0.660 nan 8.230 nan 0.000 0.429 42 c N 1.832 120.531 118.600 0.165 0.000 2.710 42 c HA 0.435 5.004 4.570 -0.002 0.000 0.367 42 c C 0.276 174.475 174.090 0.181 0.000 1.315 42 c CA -1.183 55.228 56.329 0.136 0.000 1.764 42 c CB 2.083 44.645 42.510 0.087 0.000 2.182 42 c HN 0.666 nan 8.230 nan 0.000 0.491 43 K N 0.709 121.183 120.400 0.123 0.000 2.298 43 K HA 0.485 4.804 4.320 -0.002 0.000 0.280 43 K C -1.074 175.605 176.600 0.130 0.000 1.032 43 K CA -0.178 56.185 56.287 0.127 0.000 0.958 43 K CB 0.619 33.163 32.500 0.073 0.000 0.978 43 K HN 0.338 nan 8.250 nan 0.000 0.472 44 L N 4.422 125.745 121.223 0.167 0.000 2.305 44 L HA 0.267 4.607 4.340 -0.002 0.000 0.284 44 L C -0.336 176.578 176.870 0.074 0.000 1.013 44 L CA -0.035 54.867 54.840 0.105 0.000 0.819 44 L CB 0.808 42.933 42.059 0.111 0.000 1.227 44 L HN 0.542 nan 8.230 nan 0.000 0.417 45 R N 3.768 124.292 120.500 0.040 0.000 3.333 45 R HA -0.202 4.138 4.340 -0.002 0.000 0.256 45 R C 0.901 177.221 176.300 0.034 0.000 1.010 45 R CA 0.791 56.908 56.100 0.029 0.000 0.680 45 R CB -2.727 27.587 30.300 0.023 0.000 1.102 45 R HN 1.222 nan 8.270 nan 0.000 0.440 46 G N -1.637 107.186 108.800 0.039 0.000 2.166 46 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 46 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 46 G C 0.128 175.051 174.900 0.040 0.000 0.986 46 G CA 0.590 45.711 45.100 0.036 0.000 0.683 46 G HN 1.106 nan 8.290 nan 0.000 0.527 47 V N -1.023 118.923 119.914 0.053 0.000 2.540 47 V HA 0.900 5.019 4.120 -0.002 0.000 0.302 47 V C 0.413 176.547 176.094 0.067 0.000 1.035 47 V CA -0.049 62.282 62.300 0.053 0.000 0.873 47 V CB 1.425 33.274 31.823 0.042 0.000 0.992 47 V HN 1.707 nan 8.190 nan 0.000 0.428 48 A N 8.595 131.438 122.820 0.039 0.000 2.425 48 A HA 0.673 4.992 4.320 -0.002 0.000 0.242 48 A C -2.233 175.307 177.584 -0.073 0.000 1.077 48 A CA -0.892 51.142 52.037 -0.006 0.000 0.781 48 A CB -0.244 18.738 19.000 -0.029 0.000 1.020 48 A HN 0.860 nan 8.150 nan 0.000 0.494 49 P HA 0.267 nan 4.420 nan 0.000 0.276 49 P C -0.727 176.324 177.300 -0.415 0.000 1.252 49 P CA -0.434 62.304 63.100 -0.603 0.000 0.802 49 P CB 0.622 31.595 31.700 -1.211 0.000 1.035 50 L N 2.080 122.955 121.223 -0.579 0.000 2.281 50 L HA 0.320 4.659 4.340 -0.002 0.000 0.285 50 L C -0.258 176.237 176.870 -0.625 0.000 1.074 50 L CA -0.300 54.082 54.840 -0.764 0.000 0.817 50 L CB -0.348 40.778 42.059 -1.556 0.000 1.168 50 L HN 0.387 nan 8.230 nan 0.000 0.434 51 H N 4.211 122.951 119.070 -0.548 0.000 2.504 51 H HA 0.391 4.946 4.556 -0.002 0.000 0.322 51 H C 0.223 175.298 175.328 -0.422 0.000 1.055 51 H CA -0.399 55.392 56.048 -0.429 0.000 1.231 51 H CB 1.061 30.642 29.762 -0.302 0.000 1.417 51 H HN 0.771 nan 8.280 nan 0.000 0.472 52 L N 4.101 124.849 121.223 -0.791 0.000 2.416 52 L HA 0.223 4.562 4.340 -0.002 0.000 0.216 52 L C 1.847 178.468 176.870 -0.415 0.000 1.098 52 L CA 0.556 55.052 54.840 -0.572 0.000 0.840 52 L CB -0.439 41.312 42.059 -0.513 0.000 0.981 52 L HN 1.026 nan 8.230 nan 0.000 0.462 53 G N 1.302 109.769 108.800 -0.555 0.000 2.602 53 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.310 53 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.310 53 G C 0.815 175.621 174.900 -0.156 0.000 1.183 53 G CA 0.680 45.644 45.100 -0.226 0.000 0.979 53 G HN 0.251 nan 8.290 nan 0.000 0.545 54 K N 0.001 120.348 120.400 -0.088 0.000 2.360 54 K HA 0.098 4.417 4.320 -0.002 0.000 0.201 54 K C 0.799 177.359 176.600 -0.068 0.000 1.046 54 K CA 1.021 57.272 56.287 -0.061 0.000 0.940 54 K CB -0.252 32.230 32.500 -0.030 0.000 0.748 54 K HN 0.467 nan 8.250 nan 0.000 0.465 55 c N 0.479 119.021 118.600 -0.097 0.000 2.493 55 c HA 0.318 4.887 4.570 -0.002 0.000 0.326 55 c C 0.261 174.294 174.090 -0.096 0.000 1.200 55 c CA -1.637 54.650 56.329 -0.070 0.000 1.739 55 c CB 1.029 43.523 42.510 -0.028 0.000 2.300 55 c HN 0.353 nan 8.230 nan 0.000 0.500 56 N N 0.345 119.012 118.700 -0.054 0.000 2.307 56 N HA 0.137 4.876 4.740 -0.002 0.000 0.230 56 N C 1.165 176.670 175.510 -0.008 0.000 1.297 56 N CA -0.053 52.974 53.050 -0.037 0.000 0.884 56 N CB 0.309 38.788 38.487 -0.012 0.000 1.115 56 N HN 0.557 nan 8.380 nan 0.000 0.436 57 I N 0.507 121.077 120.570 -0.001 0.000 2.226 57 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 57 I C 2.158 178.332 176.117 0.094 0.000 1.100 57 I CA 1.299 62.649 61.300 0.084 0.000 1.374 57 I CB -0.348 37.634 38.000 -0.031 0.000 1.057 57 I HN 0.657 nan 8.210 nan 0.000 0.413 58 A N 0.967 123.795 122.820 0.013 0.000 1.873 58 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 58 A C 2.467 179.991 177.584 -0.100 0.000 1.193 58 A CA 2.268 54.194 52.037 -0.185 0.000 0.629 58 A CB -1.678 17.019 19.000 -0.504 0.000 0.826 58 A HN 0.469 nan 8.150 nan 0.000 0.447 59 G N -1.689 107.083 108.800 -0.047 0.000 2.469 59 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G C 1.408 176.331 174.900 0.039 0.000 1.150 59 G CA 1.326 46.429 45.100 0.004 0.000 0.763 59 G HN 0.770 nan 8.290 nan 0.000 0.561 60 W N 2.253 123.477 121.300 -0.127 0.000 2.378 60 W HA -0.042 4.617 4.660 -0.002 0.000 0.313 60 W C 2.279 178.730 176.519 -0.112 0.000 1.197 60 W CA 1.916 59.176 57.345 -0.140 0.000 1.304 60 W CB -0.353 28.974 29.460 -0.221 0.000 1.148 60 W HN 0.258 nan 8.180 nan 0.000 0.494 61 I N -0.388 119.805 120.570 -0.628 0.000 2.439 61 I HA -0.117 4.052 4.170 -0.002 0.000 0.251 61 I C 2.188 178.135 176.117 -0.283 0.000 1.139 61 I CA 1.493 62.334 61.300 -0.765 0.000 1.438 61 I CB -1.386 36.221 38.000 -0.655 0.000 1.085 61 I HN 0.029 nan 8.210 nan 0.000 0.427 62 L N 1.379 122.466 121.223 -0.226 0.000 2.156 62 L HA 0.158 4.497 4.340 -0.002 0.000 0.208 62 L C 1.570 178.365 176.870 -0.124 0.000 1.095 62 L CA 0.986 55.661 54.840 -0.275 0.000 0.770 62 L CB -0.885 40.787 42.059 -0.645 0.000 0.914 62 L HN 0.643 nan 8.230 nan 0.000 0.439 63 G N 1.057 109.817 108.800 -0.068 0.000 2.255 63 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.239 63 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.239 63 G C 0.021 174.969 174.900 0.079 0.000 1.083 63 G CA -0.115 44.983 45.100 -0.002 0.000 0.826 63 G HN 0.361 nan 8.290 nan 0.000 0.493 64 N N 0.399 119.170 118.700 0.119 0.000 2.353 64 N HA 0.075 4.814 4.740 -0.002 0.000 0.248 64 N C -0.505 174.982 175.510 -0.037 0.000 1.240 64 N CA -0.357 52.734 53.050 0.068 0.000 0.862 64 N CB 0.973 39.500 38.487 0.066 0.000 1.086 64 N HN 0.095 nan 8.380 nan 0.000 0.453 65 P HA -0.079 nan 4.420 nan 0.000 0.221 65 P C 0.463 177.705 177.300 -0.096 0.000 1.145 65 P CA 1.111 64.085 63.100 -0.211 0.000 0.795 65 P CB 0.269 31.815 31.700 -0.256 0.000 0.775 66 E N -1.675 118.519 120.200 -0.009 0.000 2.481 66 E HA -0.005 4.344 4.350 -0.002 0.000 0.195 66 E C 0.935 177.552 176.600 0.028 0.000 1.047 66 E CA 0.539 56.960 56.400 0.036 0.000 0.867 66 E CB -0.499 29.219 29.700 0.031 0.000 0.858 66 E HN 0.303 nan 8.360 nan 0.000 0.513 67 c N 0.434 119.048 118.600 0.022 0.000 2.780 67 c HA 0.199 4.768 4.570 -0.002 0.000 0.287 67 c C 1.417 175.545 174.090 0.063 0.000 1.288 67 c CA -0.452 55.906 56.329 0.048 0.000 1.713 67 c CB -0.883 41.677 42.510 0.083 0.000 1.955 67 c HN 0.274 nan 8.230 nan 0.000 0.613 68 E N 1.071 121.293 120.200 0.037 0.000 2.411 68 E HA 0.042 4.392 4.350 -0.002 0.000 0.204 68 E C 1.434 178.062 176.600 0.046 0.000 1.059 68 E CA -0.042 56.383 56.400 0.041 0.000 1.112 68 E CB 0.164 29.870 29.700 0.011 0.000 1.168 68 E HN 0.681 nan 8.360 nan 0.000 0.445 69 S N -0.877 114.847 115.700 0.041 0.000 2.535 69 S HA 0.158 4.627 4.470 -0.002 0.000 0.214 69 S C 0.641 175.252 174.600 0.018 0.000 0.980 69 S CA -0.360 57.859 58.200 0.031 0.000 0.907 69 S CB 0.044 63.259 63.200 0.025 0.000 0.790 69 S HN 0.143 nan 8.310 nan 0.000 0.510 70 L N 3.853 125.089 121.223 0.022 0.000 2.315 70 L HA 0.333 4.672 4.340 -0.002 0.000 0.283 70 L C 0.456 177.342 176.870 0.027 0.000 1.089 70 L CA -0.548 54.291 54.840 -0.001 0.000 0.833 70 L CB 0.779 42.819 42.059 -0.031 0.000 1.170 70 L HN 0.257 nan 8.230 nan 0.000 0.442 71 S N 1.142 116.847 115.700 0.009 0.000 2.516 71 S HA 0.088 4.557 4.470 -0.002 0.000 0.282 71 S C 0.229 174.853 174.600 0.041 0.000 1.286 71 S CA -0.678 57.541 58.200 0.031 0.000 1.066 71 S CB 0.955 64.165 63.200 0.018 0.000 0.884 71 S HN 0.634 nan 8.310 nan 0.000 0.491 72 T N 2.687 117.308 114.554 0.112 0.000 2.753 72 T HA 0.586 4.935 4.350 -0.002 0.000 0.297 72 T C 0.135 174.969 174.700 0.224 0.000 0.981 72 T CA -0.422 61.797 62.100 0.198 0.000 0.956 72 T CB -0.138 68.922 68.868 0.321 0.000 0.936 72 T HN 1.000 nan 8.240 nan 0.000 0.463 73 A N 3.552 126.499 122.820 0.212 0.000 2.264 73 A HA 0.617 4.936 4.320 -0.002 0.000 0.304 73 A C 1.258 179.080 177.584 0.397 0.000 1.100 73 A CA -0.358 51.823 52.037 0.240 0.000 0.839 73 A CB 0.722 19.825 19.000 0.172 0.000 1.121 73 A HN 1.084 nan 8.150 nan 0.000 0.496 74 S N -0.474 115.408 115.700 0.303 0.000 2.605 74 S HA 0.386 4.855 4.470 -0.002 0.000 0.217 74 S C 0.329 175.037 174.600 0.179 0.000 0.958 74 S CA 0.382 58.771 58.200 0.315 0.000 0.919 74 S CB -0.248 63.080 63.200 0.212 0.000 0.780 74 S HN 0.765 nan 8.310 nan 0.000 0.507 75 S N 0.897 116.701 115.700 0.173 0.000 2.543 75 S HA 0.649 5.118 4.470 -0.002 0.000 0.273 75 S C -2.023 172.659 174.600 0.136 0.000 1.152 75 S CA -0.980 57.207 58.200 -0.022 0.000 0.910 75 S CB 0.895 64.104 63.200 0.016 0.000 1.105 75 S HN 0.667 nan 8.310 nan 0.000 0.465 76 W N 1.788 123.045 121.300 -0.071 0.000 3.213 76 W HA 0.585 5.244 4.660 -0.002 0.000 0.318 76 W C 0.257 176.731 176.519 -0.076 0.000 1.248 76 W CA -0.433 56.838 57.345 -0.124 0.000 1.187 76 W CB 0.253 29.570 29.460 -0.237 0.000 1.403 76 W HN 0.451 nan 8.180 nan 0.000 0.556 77 S N -0.153 115.653 115.700 0.176 0.000 2.492 77 S HA 0.331 4.800 4.470 -0.002 0.000 0.218 77 S C -0.134 174.688 174.600 0.370 0.000 1.016 77 S CA 0.932 59.253 58.200 0.202 0.000 0.916 77 S CB -0.417 62.932 63.200 0.250 0.000 0.791 77 S HN 0.940 nan 8.310 nan 0.000 0.513 78 Y N -1.228 119.167 120.300 0.159 0.000 2.779 78 Y HA 0.721 5.271 4.550 -0.001 0.000 0.340 78 Y C -1.760 174.148 175.900 0.014 0.000 1.252 78 Y CA -2.201 55.955 58.100 0.094 0.000 1.072 78 Y CB 0.405 38.868 38.460 0.005 0.000 1.343 78 Y HN -0.035 nan 8.280 nan 0.000 0.450 79 I N 2.006 122.520 120.570 -0.094 0.000 2.530 79 I HA 0.613 4.782 4.170 -0.002 0.000 0.297 79 I C -1.112 174.847 176.117 -0.263 0.000 1.011 79 I CA -1.390 59.688 61.300 -0.371 0.000 1.107 79 I CB 2.131 39.898 38.000 -0.388 0.000 1.285 79 I HN 0.459 nan 8.210 nan 0.000 0.436 80 V N 5.465 125.160 119.914 -0.364 0.000 2.409 80 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 80 V C -0.213 175.657 176.094 -0.374 0.000 1.020 80 V CA -0.604 61.551 62.300 -0.242 0.000 0.848 80 V CB 1.504 33.273 31.823 -0.091 0.000 0.990 80 V HN 0.705 nan 8.190 nan 0.000 0.430 81 E N 2.087 122.125 120.200 -0.271 0.000 2.212 81 E HA 0.629 4.978 4.350 -0.002 0.000 0.270 81 E C -0.125 176.355 176.600 -0.200 0.000 0.956 81 E CA -0.547 55.688 56.400 -0.276 0.000 0.825 81 E CB 2.219 31.797 29.700 -0.204 0.000 1.167 81 E HN 0.820 nan 8.360 nan 0.000 0.400 82 T N -2.156 112.286 114.554 -0.187 0.000 2.937 82 T HA 0.165 4.514 4.350 -0.002 0.000 0.283 82 T C 1.161 175.816 174.700 -0.075 0.000 1.012 82 T CA -0.286 61.753 62.100 -0.103 0.000 0.997 82 T CB 1.362 70.184 68.868 -0.076 0.000 1.136 82 T HN 0.412 nan 8.240 nan 0.000 0.551 83 S N -0.270 115.403 115.700 -0.045 0.000 2.507 83 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 83 S C 1.758 176.338 174.600 -0.033 0.000 0.988 83 S CA 0.841 59.020 58.200 -0.034 0.000 0.944 83 S CB -0.661 62.526 63.200 -0.021 0.000 0.762 83 S HN 0.872 nan 8.310 nan 0.000 0.526 84 S N 0.564 116.241 115.700 -0.038 0.000 2.572 84 S HA 0.308 4.777 4.470 -0.002 0.000 0.228 84 S C 0.130 174.702 174.600 -0.047 0.000 0.963 84 S CA -0.614 57.566 58.200 -0.034 0.000 0.939 84 S CB -0.387 62.798 63.200 -0.025 0.000 0.804 84 S HN 0.325 nan 8.310 nan 0.000 0.480 85 S N 2.414 118.075 115.700 -0.065 0.000 2.701 85 S HA 0.278 4.747 4.470 -0.002 0.000 0.317 85 S C -0.196 174.371 174.600 -0.055 0.000 1.149 85 S CA -0.430 57.721 58.200 -0.080 0.000 1.052 85 S CB 0.666 63.795 63.200 -0.119 0.000 1.257 85 S HN 0.452 nan 8.310 nan 0.000 0.532 86 D N 2.231 122.606 120.400 -0.042 0.000 2.457 86 D HA 0.113 4.752 4.640 -0.002 0.000 0.254 86 D C -0.316 175.971 176.300 -0.021 0.000 1.097 86 D CA 0.211 54.195 54.000 -0.027 0.000 0.870 86 D CB 0.261 41.049 40.800 -0.021 0.000 1.253 86 D HN 0.379 nan 8.370 nan 0.000 0.500 87 N N 0.237 118.925 118.700 -0.021 0.000 2.401 87 N HA 0.501 5.240 4.740 -0.002 0.000 0.255 87 N C 0.341 175.844 175.510 -0.012 0.000 1.110 87 N CA -0.055 52.988 53.050 -0.011 0.000 0.949 87 N CB 1.828 40.313 38.487 -0.004 0.000 1.110 87 N HN 0.079 nan 8.380 nan 0.000 0.490 88 G N 0.163 108.955 108.800 -0.014 0.000 3.382 88 G HA2 0.160 4.119 3.960 -0.002 0.000 0.183 88 G HA3 0.160 4.119 3.960 -0.002 0.000 0.183 88 G C -0.658 174.232 174.900 -0.017 0.000 1.246 88 G CA -0.454 44.621 45.100 -0.042 0.000 0.828 88 G HN 0.435 nan 8.290 nan 0.000 0.728 89 T N 0.066 114.578 114.554 -0.071 0.000 2.775 89 T HA 0.288 4.637 4.350 -0.002 0.000 0.287 89 T C 1.448 176.221 174.700 0.122 0.000 0.909 89 T CA 0.188 62.276 62.100 -0.021 0.000 1.081 89 T CB 0.055 68.821 68.868 -0.171 0.000 0.891 89 T HN 0.824 nan 8.240 nan 0.000 0.544 90 c N 2.000 120.697 118.600 0.162 0.000 2.464 90 c HA 0.225 4.794 4.570 -0.002 0.000 0.278 90 c C 0.983 175.154 174.090 0.135 0.000 1.375 90 c CA -0.914 55.456 56.329 0.067 0.000 1.761 90 c CB -1.645 40.838 42.510 -0.045 0.000 1.944 90 c HN 0.812 nan 8.230 nan 0.000 0.509 91 Y N 4.481 124.884 120.300 0.172 0.000 2.383 91 Y HA 0.453 5.002 4.550 -0.002 0.000 0.344 91 Y C -2.167 173.893 175.900 0.268 0.000 0.986 91 Y CA -2.929 55.310 58.100 0.231 0.000 1.175 91 Y CB 0.527 39.161 38.460 0.291 0.000 1.152 91 Y HN 0.146 nan 8.280 nan 0.000 0.511 92 P HA 0.318 nan 4.420 nan 0.000 0.266 92 P C -0.210 177.241 177.300 0.253 0.000 1.195 92 P CA 0.380 63.559 63.100 0.131 0.000 0.768 92 P CB 0.991 32.687 31.700 -0.008 0.000 0.838 93 G N 1.438 110.378 108.800 0.233 0.000 2.328 93 G HA2 0.218 4.177 3.960 -0.002 0.000 0.295 93 G HA3 0.218 4.177 3.960 -0.002 0.000 0.295 93 G C -1.937 173.055 174.900 0.153 0.000 1.413 93 G CA -0.745 44.451 45.100 0.160 0.000 0.817 93 G HN 0.367 nan 8.290 nan 0.000 0.546 94 D N -0.216 120.223 120.400 0.066 0.000 2.345 94 D HA 0.406 5.046 4.640 -0.002 0.000 0.247 94 D C -0.771 175.587 176.300 0.097 0.000 1.108 94 D CA 0.238 54.278 54.000 0.066 0.000 0.894 94 D CB 1.649 42.458 40.800 0.015 0.000 1.203 94 D HN 0.133 nan 8.370 nan 0.000 0.430 95 F N 2.431 122.360 119.950 -0.036 0.000 2.334 95 F HA 0.299 4.826 4.527 -0.001 0.000 0.367 95 F C -0.263 175.524 175.800 -0.021 0.000 1.115 95 F CA -0.997 56.955 58.000 -0.079 0.000 1.116 95 F CB 0.174 38.968 39.000 -0.343 0.000 1.230 95 F HN 0.120 nan 8.300 nan 0.000 0.484 96 I N 5.925 126.541 120.570 0.077 0.000 2.588 96 I HA 0.052 4.221 4.170 -0.002 0.000 0.283 96 I C 0.530 176.902 176.117 0.426 0.000 1.119 96 I CA 0.310 61.678 61.300 0.113 0.000 1.419 96 I CB 0.245 38.147 38.000 -0.163 0.000 1.394 96 I HN 0.541 nan 8.210 nan 0.000 0.562 97 D N 4.202 124.831 120.400 0.382 0.000 2.737 97 D HA -0.304 4.335 4.640 -0.002 0.000 0.233 97 D C 0.961 177.643 176.300 0.636 0.000 1.155 97 D CA 0.639 54.926 54.000 0.479 0.000 0.667 97 D CB -0.896 40.184 40.800 0.467 0.000 1.060 97 D HN 0.621 nan 8.370 nan 0.000 0.427 98 Y N 0.878 121.367 120.300 0.314 0.000 2.128 98 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 98 Y C 2.034 177.876 175.900 -0.097 0.000 1.154 98 Y CA 2.366 60.457 58.100 -0.016 0.000 1.149 98 Y CB -0.049 38.312 38.460 -0.165 0.000 0.976 98 Y HN 0.020 nan 8.280 nan 0.000 0.505 99 E N -0.037 120.117 120.200 -0.077 0.000 2.150 99 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 99 E C 2.120 178.646 176.600 -0.125 0.000 0.985 99 E CA 1.294 57.563 56.400 -0.218 0.000 0.814 99 E CB -0.156 29.493 29.700 -0.085 0.000 0.752 99 E HN 0.455 nan 8.360 nan 0.000 0.466 100 E N 0.038 120.266 120.200 0.046 0.000 2.107 100 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 100 E C 2.030 178.632 176.600 0.002 0.000 0.982 100 E CA 0.349 56.819 56.400 0.117 0.000 0.809 100 E CB -0.152 29.730 29.700 0.304 0.000 0.756 100 E HN 0.179 nan 8.360 nan 0.000 0.459 101 L N 1.991 123.122 121.223 -0.153 0.000 2.042 101 L HA -0.196 4.144 4.340 -0.002 0.000 0.210 101 L C 2.266 178.910 176.870 -0.377 0.000 1.076 101 L CA 1.776 56.263 54.840 -0.588 0.000 0.749 101 L CB -0.275 41.239 42.059 -0.907 0.000 0.893 101 L HN 0.004 nan 8.230 nan 0.000 0.432 102 R N -1.062 119.209 120.500 -0.382 0.000 2.092 102 R HA -0.099 4.240 4.340 -0.002 0.000 0.231 102 R C 2.035 178.227 176.300 -0.180 0.000 1.119 102 R CA 1.089 56.992 56.100 -0.328 0.000 0.970 102 R CB -0.759 29.258 30.300 -0.472 0.000 0.864 102 R HN 0.421 nan 8.270 nan 0.000 0.440 103 E N 1.696 121.810 120.200 -0.143 0.000 2.077 103 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 103 E C 1.977 178.560 176.600 -0.028 0.000 0.989 103 E CA 1.406 57.768 56.400 -0.064 0.000 0.800 103 E CB 0.019 29.702 29.700 -0.028 0.000 0.746 103 E HN 0.458 nan 8.360 nan 0.000 0.452 104 Q N -0.493 119.284 119.800 -0.039 0.000 2.369 104 Q HA -0.076 4.264 4.340 -0.002 0.000 0.206 104 Q C 1.462 177.473 176.000 0.018 0.000 0.963 104 Q CA 0.421 56.226 55.803 0.002 0.000 0.894 104 Q CB 0.231 28.981 28.738 0.020 0.000 0.965 104 Q HN 0.052 nan 8.270 nan 0.000 0.475 105 L N -0.955 120.275 121.223 0.013 0.000 2.693 105 L HA 0.173 4.512 4.340 -0.002 0.000 0.235 105 L C 1.710 178.713 176.870 0.222 0.000 1.127 105 L CA 0.654 55.565 54.840 0.117 0.000 0.914 105 L CB 0.114 42.223 42.059 0.084 0.000 1.193 105 L HN -0.040 nan 8.230 nan 0.000 0.502 106 S N -0.841 114.930 115.700 0.118 0.000 2.400 106 S HA -0.158 4.311 4.470 -0.002 0.000 0.234 106 S C 0.969 175.719 174.600 0.251 0.000 1.049 106 S CA 1.599 59.884 58.200 0.141 0.000 1.039 106 S CB -0.117 63.121 63.200 0.063 0.000 0.856 106 S HN 0.485 nan 8.310 nan 0.000 0.465 107 S N -0.593 115.154 115.700 0.078 0.000 2.590 107 S HA 0.488 4.957 4.470 -0.002 0.000 0.286 107 S C -1.203 173.192 174.600 -0.342 0.000 1.147 107 S CA -0.507 57.601 58.200 -0.152 0.000 0.963 107 S CB 1.147 64.331 63.200 -0.028 0.000 1.124 107 S HN 0.469 nan 8.310 nan 0.000 0.458 108 V N 2.755 122.226 119.914 -0.739 0.000 2.841 108 V HA 0.795 4.915 4.120 -0.002 0.000 0.310 108 V C 0.595 176.407 176.094 -0.470 0.000 1.090 108 V CA -0.054 61.916 62.300 -0.549 0.000 0.930 108 V CB 1.640 33.072 31.823 -0.651 0.000 1.014 108 V HN 0.988 nan 8.190 nan 0.000 0.425 109 S N 1.595 117.159 115.700 -0.226 0.000 2.524 109 S HA 0.307 4.776 4.470 -0.002 0.000 0.216 109 S C 0.757 175.303 174.600 -0.091 0.000 0.987 109 S CA 0.471 58.586 58.200 -0.142 0.000 0.909 109 S CB -0.055 63.101 63.200 -0.074 0.000 0.781 109 S HN 1.694 nan 8.310 nan 0.000 0.521 110 S N -0.212 115.446 115.700 -0.071 0.000 2.548 110 S HA 0.668 5.137 4.470 -0.002 0.000 0.278 110 S C -2.098 172.577 174.600 0.125 0.000 1.150 110 S CA -0.703 57.512 58.200 0.026 0.000 0.907 110 S CB 1.234 64.449 63.200 0.025 0.000 1.108 110 S HN 0.376 nan 8.310 nan 0.000 0.459 111 F N 3.297 123.252 119.950 0.009 0.000 2.722 111 F HA 0.526 5.052 4.527 -0.001 0.000 0.336 111 F C -1.060 174.877 175.800 0.229 0.000 1.216 111 F CA -0.172 57.900 58.000 0.120 0.000 1.065 111 F CB 1.412 40.480 39.000 0.114 0.000 1.325 111 F HN 0.707 nan 8.300 nan 0.000 0.524 112 E N 6.178 126.309 120.200 -0.115 0.000 2.241 112 E HA 0.331 4.681 4.350 -0.002 0.000 0.263 112 E C -1.284 175.335 176.600 0.030 0.000 0.882 112 E CA -0.959 55.463 56.400 0.036 0.000 0.769 112 E CB 1.628 31.359 29.700 0.052 0.000 1.185 112 E HN 0.780 nan 8.360 nan 0.000 0.415 113 R N 4.793 125.365 120.500 0.120 0.000 2.308 113 R HA 0.405 4.744 4.340 -0.002 0.000 0.305 113 R C -1.093 175.273 176.300 0.109 0.000 1.053 113 R CA -0.142 55.953 56.100 -0.009 0.000 0.957 113 R CB 0.375 30.715 30.300 0.067 0.000 1.022 113 R HN 0.433 nan 8.270 nan 0.000 0.461 114 F N -0.164 119.696 119.950 -0.150 0.000 2.645 114 F HA 0.355 4.881 4.527 -0.002 0.000 0.310 114 F C -1.213 174.521 175.800 -0.109 0.000 1.102 114 F CA -1.224 56.748 58.000 -0.046 0.000 0.952 114 F CB 1.504 40.443 39.000 -0.103 0.000 1.326 114 F HN 0.453 nan 8.300 nan 0.000 0.456 115 E N 3.062 123.119 120.200 -0.239 0.000 1.941 115 E HA 0.269 4.618 4.350 -0.002 0.000 0.275 115 E C 0.989 177.263 176.600 -0.543 0.000 1.113 115 E CA -0.267 55.758 56.400 -0.625 0.000 0.878 115 E CB 0.403 29.805 29.700 -0.498 0.000 1.070 115 E HN 0.720 nan 8.360 nan 0.000 0.399 116 I N 1.407 121.437 120.570 -0.901 0.000 2.252 116 I HA -0.083 4.086 4.170 -0.002 0.000 0.245 116 I C 0.230 175.920 176.117 -0.712 0.000 1.102 116 I CA 0.837 61.577 61.300 -0.932 0.000 1.385 116 I CB -0.098 37.001 38.000 -1.501 0.000 1.064 116 I HN 0.267 nan 8.210 nan 0.000 0.414 117 F N 2.838 122.622 119.950 -0.276 0.000 2.451 117 F HA 0.518 5.044 4.527 -0.002 0.000 0.367 117 F C -2.588 173.076 175.800 -0.227 0.000 1.100 117 F CA -3.547 54.321 58.000 -0.219 0.000 1.171 117 F CB 0.142 39.086 39.000 -0.095 0.000 1.405 117 F HN -0.280 nan 8.300 nan 0.000 0.482 118 P HA 0.008 nan 4.420 nan 0.000 0.263 118 P C 1.049 178.309 177.300 -0.066 0.000 1.195 118 P CA 0.034 63.071 63.100 -0.104 0.000 0.762 118 P CB 0.944 32.595 31.700 -0.081 0.000 0.799 119 K N 2.551 122.947 120.400 -0.007 0.000 2.063 119 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 119 K C 1.808 178.448 176.600 0.067 0.000 1.048 119 K CA 1.874 58.222 56.287 0.103 0.000 0.928 119 K CB -0.397 32.163 32.500 0.101 0.000 0.713 119 K HN 0.308 nan 8.250 nan 0.000 0.442 120 T N -0.596 113.967 114.554 0.015 0.000 2.915 120 T HA -0.062 4.287 4.350 -0.002 0.000 0.269 120 T C 1.420 176.107 174.700 -0.023 0.000 1.071 120 T CA 1.653 63.758 62.100 0.009 0.000 1.132 120 T CB -0.086 68.785 68.868 0.006 0.000 0.878 120 T HN 0.498 nan 8.240 nan 0.000 0.479 121 S N -1.508 114.146 115.700 -0.076 0.000 2.733 121 S HA 0.310 4.779 4.470 -0.002 0.000 0.247 121 S C 1.678 176.136 174.600 -0.237 0.000 1.043 121 S CA -0.128 58.004 58.200 -0.112 0.000 1.066 121 S CB 0.324 63.472 63.200 -0.085 0.000 1.045 121 S HN 0.224 nan 8.310 nan 0.000 0.586 122 S N 0.657 116.099 115.700 -0.431 0.000 2.478 122 S HA 0.240 4.709 4.470 -0.002 0.000 0.222 122 S C -0.473 173.470 174.600 -1.096 0.000 1.008 122 S CA -0.083 57.548 58.200 -0.949 0.000 0.928 122 S CB -0.186 62.164 63.200 -1.417 0.000 0.781 122 S HN 0.808 nan 8.310 nan 0.000 0.518 123 W N 1.941 123.210 121.300 -0.052 0.000 1.890 123 W HA 0.382 5.041 4.660 -0.002 0.000 0.293 123 W C -2.322 174.192 176.519 -0.009 0.000 0.895 123 W CA -1.480 55.842 57.345 -0.039 0.000 1.968 123 W CB 0.456 29.878 29.460 -0.063 0.000 2.198 123 W HN 0.014 nan 8.180 nan 0.000 0.401 124 P HA -0.054 nan 4.420 nan 0.000 0.229 124 P C 0.577 177.890 177.300 0.023 0.000 1.160 124 P CA 1.211 64.340 63.100 0.048 0.000 0.777 124 P CB 0.541 32.240 31.700 -0.002 0.000 0.814 125 N N -0.940 117.779 118.700 0.032 0.000 2.214 125 N HA 0.080 4.819 4.740 -0.002 0.000 0.214 125 N C -0.327 174.902 175.510 -0.468 0.000 1.132 125 N CA 0.111 53.050 53.050 -0.184 0.000 0.856 125 N CB 0.144 38.487 38.487 -0.241 0.000 1.020 125 N HN 0.361 nan 8.380 nan 0.000 0.509 126 H N -1.167 117.855 119.070 -0.080 0.000 2.928 126 H HA 0.248 4.803 4.556 -0.002 0.000 0.371 126 H C -1.034 174.242 175.328 -0.086 0.000 1.186 126 H CA -0.777 55.173 56.048 -0.164 0.000 1.134 126 H CB 1.526 31.113 29.762 -0.293 0.000 1.824 126 H HN -0.179 nan 8.280 nan 0.000 0.554 127 D N 0.704 121.113 120.400 0.016 0.000 2.339 127 D HA 0.064 4.703 4.640 -0.002 0.000 0.241 127 D C 0.370 176.642 176.300 -0.047 0.000 1.183 127 D CA 0.074 54.059 54.000 -0.025 0.000 0.859 127 D CB 0.813 41.575 40.800 -0.063 0.000 1.067 127 D HN 0.615 nan 8.370 nan 0.000 0.484 128 S N 2.539 118.229 115.700 -0.015 0.000 2.554 128 S HA 0.119 4.588 4.470 -0.002 0.000 0.226 128 S C 0.868 175.455 174.600 -0.022 0.000 0.980 128 S CA -0.368 57.821 58.200 -0.018 0.000 0.939 128 S CB 0.283 63.534 63.200 0.085 0.000 0.832 128 S HN 0.316 nan 8.310 nan 0.000 0.486 129 N N 1.905 120.578 118.700 -0.045 0.000 2.460 129 N HA 0.188 4.927 4.740 -0.002 0.000 0.193 129 N C 0.170 175.626 175.510 -0.091 0.000 1.080 129 N CA 0.467 53.491 53.050 -0.043 0.000 0.869 129 N CB 0.127 38.600 38.487 -0.023 0.000 1.201 129 N HN 0.457 nan 8.380 nan 0.000 0.457 130 K N 0.897 121.209 120.400 -0.147 0.000 3.100 130 K HA 0.288 4.607 4.320 -0.002 0.000 0.256 130 K C 0.323 176.707 176.600 -0.360 0.000 1.146 130 K CA -0.220 55.941 56.287 -0.211 0.000 1.233 130 K CB 0.263 32.632 32.500 -0.218 0.000 1.226 130 K HN -0.011 nan 8.250 nan 0.000 0.442 131 G N 0.844 109.439 108.800 -0.342 0.000 4.487 131 G HA2 0.395 4.354 3.960 -0.002 0.000 0.339 131 G HA3 0.395 4.354 3.960 -0.002 0.000 0.339 131 G C -1.104 173.538 174.900 -0.429 0.000 1.482 131 G CA -0.211 44.542 45.100 -0.578 0.000 1.069 131 G HN 0.133 nan 8.290 nan 0.000 0.515 132 V N 0.203 119.899 119.914 -0.362 0.000 3.048 132 V HA 0.865 4.984 4.120 -0.002 0.000 0.303 132 V C -0.800 175.298 176.094 0.005 0.000 1.214 132 V CA -0.404 61.862 62.300 -0.058 0.000 0.984 132 V CB 2.713 34.513 31.823 -0.039 0.000 1.054 132 V HN 0.528 nan 8.190 nan 0.000 0.430 133 T N 2.509 117.172 114.554 0.181 0.000 2.894 133 T HA 0.625 4.974 4.350 -0.002 0.000 0.309 133 T C 0.717 175.524 174.700 0.178 0.000 1.208 133 T CA 0.428 62.666 62.100 0.230 0.000 1.016 133 T CB 1.867 71.035 68.868 0.500 0.000 1.192 133 T HN 1.119 nan 8.240 nan 0.000 0.491 134 A N 1.887 124.790 122.820 0.137 0.000 2.121 134 A HA 0.340 4.659 4.320 -0.002 0.000 0.218 134 A C 2.309 179.947 177.584 0.090 0.000 1.154 134 A CA 1.741 53.834 52.037 0.093 0.000 0.679 134 A CB -0.838 18.201 19.000 0.065 0.000 0.795 134 A HN 1.092 nan 8.150 nan 0.000 0.458 135 A N -1.609 121.287 122.820 0.126 0.000 2.066 135 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 135 A C 1.063 178.689 177.584 0.070 0.000 1.157 135 A CA 1.207 53.294 52.037 0.084 0.000 0.670 135 A CB -0.564 18.480 19.000 0.073 0.000 0.804 135 A HN 0.554 nan 8.150 nan 0.000 0.453 136 c N 1.466 120.120 118.600 0.091 0.000 2.955 136 c HA 0.405 4.974 4.570 -0.002 0.000 0.262 136 c C -2.638 171.480 174.090 0.048 0.000 1.279 136 c CA -1.697 54.636 56.329 0.007 0.000 1.615 136 c CB 0.076 42.514 42.510 -0.121 0.000 1.755 136 c HN 0.382 nan 8.230 nan 0.000 0.452 137 P HA 0.183 nan 4.420 nan 0.000 0.278 137 P C -0.166 177.216 177.300 0.137 0.000 1.238 137 P CA 0.579 63.730 63.100 0.085 0.000 0.794 137 P CB 1.334 33.070 31.700 0.060 0.000 0.955 138 H N 2.104 121.186 119.070 0.019 0.000 4.873 138 H HA 0.424 4.979 4.556 -0.002 0.000 0.150 138 H C 0.389 175.727 175.328 0.016 0.000 1.395 138 H CA -0.394 55.664 56.048 0.017 0.000 0.838 138 H CB 0.574 30.351 29.762 0.025 0.000 1.471 138 H HN 0.361 nan 8.280 nan 0.000 0.374 139 A N 0.503 123.151 122.820 -0.286 0.000 3.004 139 A HA 0.275 4.594 4.320 -0.002 0.000 0.252 139 A C 1.231 178.760 177.584 -0.093 0.000 1.802 139 A CA 0.894 52.768 52.037 -0.272 0.000 1.424 139 A CB -1.690 17.118 19.000 -0.320 0.000 1.005 139 A HN 0.926 nan 8.150 nan 0.000 0.631 140 G N -0.926 107.850 108.800 -0.040 0.000 2.304 140 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.252 140 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.252 140 G C 0.615 175.522 174.900 0.012 0.000 1.014 140 G CA 0.336 45.431 45.100 -0.010 0.000 0.619 140 G HN 1.888 nan 8.290 nan 0.000 0.525 141 A N 0.207 123.041 122.820 0.024 0.000 2.282 141 A HA 0.729 5.048 4.320 -0.002 0.000 0.319 141 A C 0.484 178.107 177.584 0.066 0.000 1.121 141 A CA -0.051 52.009 52.037 0.039 0.000 0.836 141 A CB 0.554 19.576 19.000 0.038 0.000 1.146 141 A HN 0.411 nan 8.150 nan 0.000 0.494 142 K N 0.705 121.139 120.400 0.058 0.000 2.489 142 K HA 0.293 4.612 4.320 -0.002 0.000 0.278 142 K C 0.147 176.807 176.600 0.099 0.000 1.000 142 K CA 0.476 56.807 56.287 0.074 0.000 1.012 142 K CB 0.426 32.956 32.500 0.050 0.000 0.903 142 K HN 0.607 nan 8.250 nan 0.000 0.485 143 S N 1.484 117.263 115.700 0.132 0.000 2.880 143 S HA 0.738 5.207 4.470 -0.002 0.000 0.308 143 S C -1.890 172.861 174.600 0.252 0.000 1.195 143 S CA -0.753 57.541 58.200 0.156 0.000 0.866 143 S CB 0.684 63.964 63.200 0.133 0.000 1.254 143 S HN 0.443 nan 8.310 nan 0.000 0.571 144 F N -0.056 119.882 119.950 -0.021 0.000 2.779 144 F HA 0.583 5.109 4.527 -0.001 0.000 0.316 144 F C -1.666 174.069 175.800 -0.108 0.000 1.164 144 F CA -1.184 56.773 58.000 -0.073 0.000 0.924 144 F CB 0.480 39.530 39.000 0.083 0.000 1.348 144 F HN 0.660 nan 8.300 nan 0.000 0.467 145 Y N 3.125 123.052 120.300 -0.622 0.000 2.702 145 Y HA 0.121 4.671 4.550 -0.002 0.000 0.336 145 Y C 1.573 177.426 175.900 -0.078 0.000 1.235 145 Y CA 0.119 57.986 58.100 -0.387 0.000 1.492 145 Y CB 0.385 38.513 38.460 -0.555 0.000 1.308 145 Y HN 0.363 nan 8.280 nan 0.000 0.589 146 K N 1.195 121.657 120.400 0.104 0.000 2.217 146 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 146 K C 0.441 177.162 176.600 0.201 0.000 1.051 146 K CA 1.018 57.374 56.287 0.115 0.000 0.952 146 K CB 0.054 32.560 32.500 0.010 0.000 0.736 146 K HN 0.617 nan 8.250 nan 0.000 0.453 147 N N 0.461 119.259 118.700 0.164 0.000 2.280 147 N HA 0.127 4.866 4.740 -0.002 0.000 0.192 147 N C 0.314 175.925 175.510 0.169 0.000 1.109 147 N CA 0.328 53.498 53.050 0.199 0.000 0.855 147 N CB 0.468 39.018 38.487 0.105 0.000 0.974 147 N HN 0.097 nan 8.380 nan 0.000 0.482 148 L N 0.164 121.509 121.223 0.204 0.000 2.301 148 L HA 0.596 4.935 4.340 -0.002 0.000 0.264 148 L C -0.521 176.567 176.870 0.365 0.000 1.016 148 L CA -0.857 54.127 54.840 0.241 0.000 0.821 148 L CB 2.324 44.536 42.059 0.255 0.000 1.346 148 L HN -0.246 nan 8.230 nan 0.000 0.429 149 I N 0.291 121.011 120.570 0.249 0.000 2.465 149 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 149 I C -1.213 174.957 176.117 0.089 0.000 1.014 149 I CA -0.289 61.123 61.300 0.186 0.000 1.093 149 I CB 2.389 40.414 38.000 0.042 0.000 1.267 149 I HN 0.545 nan 8.210 nan 0.000 0.431 150 W N 8.590 129.703 121.300 -0.312 0.000 2.365 150 W HA 0.382 5.041 4.660 -0.001 0.000 0.371 150 W C -0.831 175.498 176.519 -0.317 0.000 1.006 150 W CA -1.067 56.009 57.345 -0.449 0.000 1.528 150 W CB -0.109 28.796 29.460 -0.926 0.000 1.497 150 W HN 0.303 nan 8.180 nan 0.000 0.367 151 L N 5.529 126.763 121.223 0.018 0.000 2.456 151 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 151 L C 0.383 177.335 176.870 0.137 0.000 1.189 151 L CA -0.145 54.651 54.840 -0.073 0.000 0.846 151 L CB 0.379 42.250 42.059 -0.313 0.000 1.111 151 L HN -0.038 nan 8.230 nan 0.000 0.475 152 V N 1.960 121.909 119.914 0.058 0.000 3.130 152 V HA 0.290 4.409 4.120 -0.002 0.000 0.310 152 V C -0.449 175.751 176.094 0.177 0.000 1.158 152 V CA -1.082 61.269 62.300 0.084 0.000 1.029 152 V CB 2.540 34.208 31.823 -0.258 0.000 1.057 152 V HN 0.823 nan 8.190 nan 0.000 0.436 153 K N 1.791 122.331 120.400 0.234 0.000 2.414 153 K HA 0.213 4.532 4.320 -0.002 0.000 0.272 153 K C -0.493 176.109 176.600 0.003 0.000 0.993 153 K CA -0.125 56.272 56.287 0.184 0.000 0.964 153 K CB 0.775 33.392 32.500 0.194 0.000 0.925 153 K HN 0.493 nan 8.250 nan 0.000 0.487 154 K N 1.658 122.021 120.400 -0.062 0.000 2.240 154 K HA 0.204 4.523 4.320 -0.002 0.000 0.271 154 K C 0.467 177.030 176.600 -0.062 0.000 1.018 154 K CA 0.392 56.633 56.287 -0.078 0.000 0.874 154 K CB 1.006 33.436 32.500 -0.117 0.000 1.098 154 K HN 0.907 nan 8.250 nan 0.000 0.458 155 G N 3.944 112.715 108.800 -0.049 0.000 2.646 155 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.324 155 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.324 155 G C 0.453 175.338 174.900 -0.025 0.000 1.195 155 G CA 0.548 45.625 45.100 -0.038 0.000 0.976 155 G HN 0.675 nan 8.290 nan 0.000 0.546 156 N N 1.023 119.712 118.700 -0.018 0.000 2.235 156 N HA 0.457 5.196 4.740 -0.002 0.000 0.231 156 N C -0.463 175.057 175.510 0.017 0.000 1.177 156 N CA 0.732 53.782 53.050 -0.001 0.000 0.874 156 N CB 0.955 39.440 38.487 -0.003 0.000 1.097 156 N HN 0.425 nan 8.380 nan 0.000 0.518 157 S N -0.177 115.529 115.700 0.010 0.000 2.538 157 S HA 0.397 4.866 4.470 -0.002 0.000 0.288 157 S C -1.807 172.822 174.600 0.048 0.000 1.108 157 S CA -0.407 57.804 58.200 0.018 0.000 0.971 157 S CB 1.023 64.201 63.200 -0.036 0.000 1.041 157 S HN 0.211 nan 8.310 nan 0.000 0.483 158 Y N 5.717 126.010 120.300 -0.011 0.000 2.749 158 Y HA 0.430 4.979 4.550 -0.002 0.000 0.343 158 Y C -2.491 173.432 175.900 0.038 0.000 1.015 158 Y CA -2.052 56.065 58.100 0.028 0.000 1.270 158 Y CB 0.915 39.451 38.460 0.127 0.000 1.097 158 Y HN 0.430 nan 8.280 nan 0.000 0.571 159 P HA 0.056 nan 4.420 nan 0.000 0.274 159 P C -0.628 176.791 177.300 0.198 0.000 1.231 159 P CA -0.456 62.671 63.100 0.044 0.000 0.790 159 P CB 0.935 32.588 31.700 -0.078 0.000 0.951 160 K N 2.511 123.015 120.400 0.173 0.000 2.477 160 K HA -0.049 4.270 4.320 -0.002 0.000 0.275 160 K C -0.268 176.432 176.600 0.167 0.000 1.054 160 K CA 0.165 56.548 56.287 0.160 0.000 1.135 160 K CB -0.284 32.293 32.500 0.128 0.000 0.854 160 K HN 0.510 nan 8.250 nan 0.000 0.484 161 L N 2.973 124.281 121.223 0.142 0.000 2.325 161 L HA 0.339 4.678 4.340 -0.002 0.000 0.279 161 L C -0.734 176.198 176.870 0.103 0.000 1.054 161 L CA -0.130 54.768 54.840 0.096 0.000 0.804 161 L CB 1.634 43.610 42.059 -0.139 0.000 1.200 161 L HN 0.620 nan 8.230 nan 0.000 0.436 162 S N 3.714 119.482 115.700 0.113 0.000 2.668 162 S HA 0.623 5.093 4.470 -0.002 0.000 0.277 162 S C -1.294 173.350 174.600 0.073 0.000 1.170 162 S CA -0.675 57.590 58.200 0.108 0.000 0.994 162 S CB 1.048 64.305 63.200 0.096 0.000 1.051 162 S HN 0.676 nan 8.310 nan 0.000 0.484 163 K N 2.071 122.524 120.400 0.088 0.000 2.550 163 K HA 0.673 4.992 4.320 -0.002 0.000 0.252 163 K C -1.459 175.227 176.600 0.144 0.000 0.943 163 K CA -0.248 56.032 56.287 -0.012 0.000 0.806 163 K CB 1.912 34.246 32.500 -0.276 0.000 1.289 163 K HN 0.500 nan 8.250 nan 0.000 0.435 164 S N 1.978 117.804 115.700 0.210 0.000 2.600 164 S HA 0.569 5.038 4.470 -0.002 0.000 0.300 164 S C -1.820 173.100 174.600 0.533 0.000 1.087 164 S CA -0.664 57.742 58.200 0.343 0.000 0.965 164 S CB 1.055 64.366 63.200 0.185 0.000 1.089 164 S HN 0.499 nan 8.310 nan 0.000 0.496 165 Y N 2.099 122.600 120.300 0.334 0.000 2.406 165 Y HA 0.643 5.192 4.550 -0.002 0.000 0.340 165 Y C -1.312 174.657 175.900 0.115 0.000 0.975 165 Y CA -1.177 57.040 58.100 0.196 0.000 1.056 165 Y CB 0.636 39.127 38.460 0.051 0.000 1.210 165 Y HN 0.658 nan 8.280 nan 0.000 0.448 166 I N 3.678 123.843 120.570 -0.674 0.000 2.331 166 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 166 I C -0.171 175.420 176.117 -0.877 0.000 0.998 166 I CA -0.880 60.092 61.300 -0.546 0.000 1.267 166 I CB 1.236 39.070 38.000 -0.276 0.000 1.386 166 I HN 0.599 nan 8.210 nan 0.000 0.476 167 N N 5.363 123.807 118.700 -0.427 0.000 2.466 167 N HA -0.009 4.730 4.740 -0.002 0.000 0.263 167 N C 0.306 175.738 175.510 -0.129 0.000 1.178 167 N CA -0.226 52.715 53.050 -0.182 0.000 0.983 167 N CB 0.309 38.838 38.487 0.069 0.000 1.331 167 N HN 0.718 nan 8.380 nan 0.000 0.500 168 D N 1.545 121.854 120.400 -0.152 0.000 2.328 168 D HA 0.017 4.656 4.640 -0.002 0.000 0.221 168 D C 0.737 176.994 176.300 -0.072 0.000 1.072 168 D CA 0.129 54.070 54.000 -0.098 0.000 0.850 168 D CB 0.269 41.006 40.800 -0.106 0.000 0.922 168 D HN 0.170 nan 8.370 nan 0.000 0.516 169 K N 0.235 120.599 120.400 -0.061 0.000 2.439 169 K HA 0.177 4.496 4.320 -0.002 0.000 0.197 169 K C 1.712 178.282 176.600 -0.050 0.000 1.041 169 K CA 0.881 57.113 56.287 -0.092 0.000 0.970 169 K CB -0.447 31.971 32.500 -0.136 0.000 0.773 169 K HN 0.300 nan 8.250 nan 0.000 0.479 170 G N 0.195 108.981 108.800 -0.024 0.000 2.284 170 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.261 170 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.261 170 G C 0.107 175.011 174.900 0.007 0.000 0.997 170 G CA 1.195 46.289 45.100 -0.010 0.000 0.621 170 G HN 0.410 nan 8.290 nan 0.000 0.534 171 K N 0.771 121.179 120.400 0.014 0.000 2.354 171 K HA 0.616 4.935 4.320 -0.002 0.000 0.238 171 K C 0.295 176.935 176.600 0.066 0.000 1.068 171 K CA -0.530 55.780 56.287 0.037 0.000 0.925 171 K CB 0.921 33.442 32.500 0.035 0.000 1.286 171 K HN 0.474 nan 8.250 nan 0.000 0.500 172 E N 0.376 120.631 120.200 0.091 0.000 2.343 172 E HA 0.305 4.654 4.350 -0.002 0.000 0.269 172 E C -0.784 175.914 176.600 0.164 0.000 1.047 172 E CA -0.965 55.513 56.400 0.130 0.000 0.874 172 E CB 1.480 31.265 29.700 0.141 0.000 1.033 172 E HN 0.259 nan 8.360 nan 0.000 0.409 173 V N 2.782 122.821 119.914 0.208 0.000 2.495 173 V HA 0.387 4.506 4.120 -0.002 0.000 0.298 173 V C -0.926 175.331 176.094 0.272 0.000 1.031 173 V CA -1.131 61.320 62.300 0.252 0.000 0.871 173 V CB 1.429 33.448 31.823 0.326 0.000 0.988 173 V HN 0.680 nan 8.190 nan 0.000 0.432 174 L N 7.524 128.926 121.223 0.298 0.000 2.278 174 L HA 0.675 5.014 4.340 -0.002 0.000 0.287 174 L C -0.246 176.826 176.870 0.337 0.000 1.072 174 L CA 0.320 55.372 54.840 0.354 0.000 0.819 174 L CB 1.296 43.576 42.059 0.369 0.000 1.176 174 L HN 0.851 nan 8.230 nan 0.000 0.435 175 V N 6.666 126.792 119.914 0.353 0.000 2.495 175 V HA 0.677 4.796 4.120 -0.002 0.000 0.298 175 V C -0.893 175.487 176.094 0.475 0.000 1.031 175 V CA -0.534 61.969 62.300 0.338 0.000 0.871 175 V CB 1.741 33.738 31.823 0.290 0.000 0.988 175 V HN 0.712 nan 8.190 nan 0.000 0.432 176 L N 6.912 128.368 121.223 0.387 0.000 2.342 176 L HA 0.905 5.244 4.340 -0.002 0.000 0.271 176 L C -0.451 176.640 176.870 0.369 0.000 1.008 176 L CA -0.127 54.886 54.840 0.287 0.000 0.818 176 L CB 1.858 44.000 42.059 0.139 0.000 1.296 176 L HN 0.965 nan 8.230 nan 0.000 0.427 177 W N 0.620 121.985 121.300 0.109 0.000 3.018 177 W HA 0.909 5.568 4.660 -0.001 0.000 0.352 177 W C -0.760 175.752 176.519 -0.012 0.000 1.230 177 W CA -1.220 56.147 57.345 0.035 0.000 1.162 177 W CB 1.241 30.768 29.460 0.112 0.000 1.483 177 W HN 0.643 nan 8.180 nan 0.000 0.584 178 G N 0.777 109.617 108.800 0.066 0.000 2.612 178 G HA2 0.677 4.636 3.960 -0.002 0.000 0.298 178 G HA3 0.677 4.636 3.960 -0.002 0.000 0.298 178 G C -2.059 172.740 174.900 -0.168 0.000 1.336 178 G CA -1.130 43.856 45.100 -0.191 0.000 0.953 178 G HN 1.221 nan 8.290 nan 0.000 0.482 179 I N -0.507 119.908 120.570 -0.259 0.000 2.474 179 I HA 0.581 4.750 4.170 -0.002 0.000 0.294 179 I C -0.613 175.257 176.117 -0.412 0.000 1.005 179 I CA -0.917 60.187 61.300 -0.328 0.000 1.113 179 I CB 2.102 39.865 38.000 -0.394 0.000 1.289 179 I HN 0.604 nan 8.210 nan 0.000 0.436 180 H N 6.347 125.088 119.070 -0.549 0.000 2.467 180 H HA 0.406 4.961 4.556 -0.002 0.000 0.326 180 H C -1.160 173.891 175.328 -0.462 0.000 1.094 180 H CA -0.668 55.092 56.048 -0.480 0.000 1.253 180 H CB 0.866 30.382 29.762 -0.410 0.000 1.439 180 H HN 0.696 nan 8.280 nan 0.000 0.479 181 H N 6.445 125.178 119.070 -0.563 0.000 2.661 181 H HA 0.215 4.771 4.556 -0.001 0.000 0.290 181 H C -2.337 172.712 175.328 -0.465 0.000 1.082 181 H CA -1.796 54.031 56.048 -0.369 0.000 1.234 181 H CB 1.197 30.868 29.762 -0.152 0.000 1.387 181 H HN 0.505 nan 8.280 nan 0.000 0.476 182 P HA -0.021 nan 4.420 nan 0.000 0.271 182 P C 1.145 178.480 177.300 0.059 0.000 1.233 182 P CA 0.019 63.112 63.100 -0.011 0.000 0.789 182 P CB 1.099 32.892 31.700 0.154 0.000 0.951 183 S N -0.877 114.885 115.700 0.104 0.000 2.371 183 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 183 S C 0.758 175.400 174.600 0.070 0.000 1.029 183 S CA 1.653 59.906 58.200 0.089 0.000 0.978 183 S CB -0.421 62.842 63.200 0.105 0.000 0.833 183 S HN 0.782 nan 8.310 nan 0.000 0.466 184 T N -2.662 111.936 114.554 0.073 0.000 2.864 184 T HA 0.499 4.848 4.350 -0.002 0.000 0.299 184 T C 0.725 175.461 174.700 0.060 0.000 1.166 184 T CA -0.356 61.779 62.100 0.058 0.000 1.007 184 T CB 1.404 70.301 68.868 0.048 0.000 1.219 184 T HN -0.133 nan 8.240 nan 0.000 0.506 185 S N 0.671 116.401 115.700 0.051 0.000 2.374 185 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 185 S C 2.461 177.086 174.600 0.042 0.000 1.037 185 S CA 1.500 59.729 58.200 0.049 0.000 1.024 185 S CB -0.956 62.267 63.200 0.039 0.000 0.861 185 S HN 0.959 nan 8.310 nan 0.000 0.456 186 A N 1.962 124.802 122.820 0.034 0.000 1.902 186 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 186 A C 1.881 179.475 177.584 0.017 0.000 1.181 186 A CA 1.714 53.764 52.037 0.022 0.000 0.623 186 A CB -0.595 18.416 19.000 0.018 0.000 0.818 186 A HN 0.379 nan 8.150 nan 0.000 0.443 187 D N -1.085 119.335 120.400 0.034 0.000 2.123 187 D HA -0.128 4.512 4.640 -0.002 0.000 0.200 187 D C 2.116 178.427 176.300 0.018 0.000 0.976 187 D CA 1.670 55.689 54.000 0.032 0.000 0.831 187 D CB -0.339 40.511 40.800 0.084 0.000 0.974 187 D HN 0.570 nan 8.370 nan 0.000 0.469 188 Q N 1.093 120.937 119.800 0.073 0.000 2.077 188 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 188 Q C 2.012 178.050 176.000 0.062 0.000 0.989 188 Q CA 1.721 57.603 55.803 0.132 0.000 0.853 188 Q CB -0.325 28.501 28.738 0.146 0.000 0.907 188 Q HN 0.209 nan 8.270 nan 0.000 0.418 189 Q N -0.780 119.041 119.800 0.035 0.000 2.123 189 Q HA -0.115 4.224 4.340 -0.002 0.000 0.199 189 Q C 2.109 178.093 176.000 -0.026 0.000 0.966 189 Q CA 1.512 57.327 55.803 0.021 0.000 0.845 189 Q CB -0.216 28.535 28.738 0.022 0.000 0.907 189 Q HN 0.475 nan 8.270 nan 0.000 0.439 190 S N -0.173 115.494 115.700 -0.056 0.000 2.383 190 S HA -0.048 4.421 4.470 -0.002 0.000 0.227 190 S C 1.903 176.395 174.600 -0.180 0.000 1.026 190 S CA 0.730 58.875 58.200 -0.092 0.000 0.981 190 S CB 0.002 63.155 63.200 -0.078 0.000 0.818 190 S HN 0.401 nan 8.310 nan 0.000 0.472 191 L N -1.060 119.968 121.223 -0.325 0.000 2.249 191 L HA 0.167 4.506 4.340 -0.002 0.000 0.207 191 L C 1.145 177.654 176.870 -0.601 0.000 1.090 191 L CA 0.720 55.184 54.840 -0.627 0.000 0.802 191 L CB -0.041 41.365 42.059 -1.089 0.000 0.947 191 L HN 0.367 nan 8.230 nan 0.000 0.453 192 Y N -2.648 117.643 120.300 -0.014 0.000 2.610 192 Y HA 0.198 4.747 4.550 -0.002 0.000 0.254 192 Y C 1.493 177.370 175.900 -0.039 0.000 1.110 192 Y CA -0.389 57.655 58.100 -0.093 0.000 1.238 192 Y CB 0.292 38.571 38.460 -0.303 0.000 1.322 192 Y HN -0.039 nan 8.280 nan 0.000 0.547 193 Q N 0.571 120.426 119.800 0.093 0.000 2.171 193 Q HA -0.261 4.078 4.340 -0.002 0.000 0.177 193 Q C -0.613 175.429 176.000 0.069 0.000 2.915 193 Q CA 2.146 57.995 55.803 0.077 0.000 0.195 193 Q CB -1.522 27.278 28.738 0.103 0.000 0.201 193 Q HN 0.462 nan 8.270 nan 0.000 0.378 194 N N 1.454 120.194 118.700 0.066 0.000 2.399 194 N HA 0.462 5.201 4.740 -0.002 0.000 0.259 194 N C -0.292 175.243 175.510 0.043 0.000 1.160 194 N CA 0.797 53.875 53.050 0.045 0.000 0.946 194 N CB 0.743 39.245 38.487 0.024 0.000 1.156 194 N HN 0.566 nan 8.380 nan 0.000 0.489 195 A N 1.716 124.566 122.820 0.050 0.000 2.492 195 A HA 0.047 4.366 4.320 -0.002 0.000 0.236 195 A C 0.807 178.421 177.584 0.049 0.000 1.078 195 A CA 0.073 52.141 52.037 0.052 0.000 0.773 195 A CB -0.012 19.016 19.000 0.048 0.000 1.023 195 A HN 0.761 nan 8.150 nan 0.000 0.504 196 D N -1.868 118.564 120.400 0.054 0.000 2.705 196 D HA -0.075 4.564 4.640 -0.002 0.000 0.240 196 D C 0.187 176.535 176.300 0.080 0.000 1.137 196 D CA 1.224 55.265 54.000 0.069 0.000 0.677 196 D CB -1.317 39.525 40.800 0.071 0.000 1.049 196 D HN 1.074 nan 8.370 nan 0.000 0.427 197 A N 0.662 123.497 122.820 0.025 0.000 2.257 197 A HA 0.688 5.007 4.320 -0.002 0.000 0.289 197 A C -0.100 177.514 177.584 0.049 0.000 1.095 197 A CA -0.055 51.948 52.037 -0.057 0.000 0.836 197 A CB 0.681 19.538 19.000 -0.238 0.000 1.111 197 A HN 0.672 nan 8.150 nan 0.000 0.497 198 Y N -2.637 117.646 120.300 -0.028 0.000 2.625 198 Y HA 0.704 5.253 4.550 -0.002 0.000 0.338 198 Y C -1.201 174.727 175.900 0.046 0.000 1.123 198 Y CA -1.484 56.632 58.100 0.026 0.000 1.046 198 Y CB 0.869 39.361 38.460 0.053 0.000 1.299 198 Y HN 0.466 nan 8.280 nan 0.000 0.464 199 V N 2.752 122.819 119.914 0.255 0.000 2.735 199 V HA 0.570 4.689 4.120 -0.002 0.000 0.310 199 V C -1.418 174.988 176.094 0.521 0.000 1.061 199 V CA -0.779 61.669 62.300 0.246 0.000 0.913 199 V CB 1.894 33.811 31.823 0.157 0.000 1.005 199 V HN 0.793 nan 8.190 nan 0.000 0.428 200 F N 3.900 124.019 119.950 0.281 0.000 2.556 200 F HA 0.853 5.379 4.527 -0.002 0.000 0.314 200 F C -1.059 174.773 175.800 0.053 0.000 1.106 200 F CA -0.591 57.518 58.000 0.181 0.000 0.911 200 F CB 1.976 41.056 39.000 0.134 0.000 1.190 200 F HN 0.279 nan 8.300 nan 0.000 0.448 201 V N 4.481 123.656 119.914 -1.231 0.000 2.588 201 V HA 0.891 5.010 4.120 -0.002 0.000 0.304 201 V C -0.191 175.168 176.094 -1.226 0.000 1.042 201 V CA -0.446 61.176 62.300 -1.129 0.000 0.877 201 V CB 1.482 32.730 31.823 -0.957 0.000 0.996 201 V HN 1.080 nan 8.190 nan 0.000 0.425 202 G N 1.880 110.260 108.800 -0.700 0.000 2.667 202 G HA2 0.794 4.753 3.960 -0.002 0.000 0.298 202 G HA3 0.794 4.753 3.960 -0.002 0.000 0.298 202 G C -0.587 174.287 174.900 -0.044 0.000 1.377 202 G CA 0.163 45.150 45.100 -0.188 0.000 0.964 202 G HN 0.885 nan 8.290 nan 0.000 0.493 203 T N -2.661 111.941 114.554 0.079 0.000 2.565 203 T HA 0.511 4.860 4.350 -0.002 0.000 0.266 203 T C 1.346 176.101 174.700 0.093 0.000 0.905 203 T CA 0.432 62.578 62.100 0.076 0.000 1.122 203 T CB 0.976 69.894 68.868 0.083 0.000 1.437 203 T HN 0.268 nan 8.240 nan 0.000 0.506 204 S N 0.413 116.161 115.700 0.081 0.000 2.428 204 S HA 0.071 4.540 4.470 -0.002 0.000 0.230 204 S C 1.428 176.072 174.600 0.073 0.000 1.014 204 S CA 0.639 58.880 58.200 0.069 0.000 0.957 204 S CB -0.252 62.982 63.200 0.056 0.000 0.784 204 S HN 0.522 nan 8.310 nan 0.000 0.499 205 K N -0.862 119.597 120.400 0.098 0.000 2.474 205 K HA 0.273 4.592 4.320 -0.002 0.000 0.204 205 K C -0.298 176.368 176.600 0.111 0.000 1.220 205 K CA -0.024 56.318 56.287 0.092 0.000 0.966 205 K CB 0.149 32.708 32.500 0.098 0.000 1.049 205 K HN 0.374 nan 8.250 nan 0.000 0.554 206 Y N 0.975 121.277 120.300 0.003 0.000 2.360 206 Y HA 0.463 5.012 4.550 -0.002 0.000 0.337 206 Y C -0.678 175.193 175.900 -0.048 0.000 1.039 206 Y CA -0.570 57.517 58.100 -0.022 0.000 1.109 206 Y CB 1.648 40.096 38.460 -0.021 0.000 1.201 206 Y HN -0.135 nan 8.280 nan 0.000 0.458 207 S N 6.122 121.530 115.700 -0.486 0.000 2.626 207 S HA 0.478 4.947 4.470 -0.002 0.000 0.275 207 S C -1.860 172.450 174.600 -0.482 0.000 1.175 207 S CA -0.816 57.225 58.200 -0.266 0.000 0.982 207 S CB 0.529 63.759 63.200 0.050 0.000 1.093 207 S HN 0.757 nan 8.310 nan 0.000 0.472 208 K N 3.295 123.366 120.400 -0.549 0.000 2.550 208 K HA 0.411 4.731 4.320 -0.002 0.000 0.252 208 K C -1.652 174.588 176.600 -0.600 0.000 0.943 208 K CA -0.694 55.235 56.287 -0.597 0.000 0.806 208 K CB 1.543 33.557 32.500 -0.810 0.000 1.289 208 K HN 0.537 nan 8.250 nan 0.000 0.435 209 K N 3.850 124.018 120.400 -0.388 0.000 2.156 209 K HA 0.428 4.747 4.320 -0.002 0.000 0.271 209 K C -1.425 174.932 176.600 -0.405 0.000 0.995 209 K CA -0.515 55.672 56.287 -0.167 0.000 0.890 209 K CB 0.605 33.119 32.500 0.022 0.000 1.073 209 K HN 0.379 nan 8.250 nan 0.000 0.454 210 F N 2.371 122.380 119.950 0.099 0.000 2.540 210 F HA 0.454 4.980 4.527 -0.002 0.000 0.317 210 F C 0.040 175.901 175.800 0.102 0.000 1.104 210 F CA -0.858 57.186 58.000 0.073 0.000 0.913 210 F CB 1.994 41.010 39.000 0.026 0.000 1.170 210 F HN 0.225 nan 8.300 nan 0.000 0.450 211 K N 2.646 123.213 120.400 0.279 0.000 2.318 211 K HA 0.528 4.847 4.320 -0.002 0.000 0.249 211 K C -2.754 173.977 176.600 0.218 0.000 0.942 211 K CA -2.075 54.334 56.287 0.203 0.000 0.808 211 K CB 2.088 34.679 32.500 0.152 0.000 1.189 211 K HN 0.213 nan 8.250 nan 0.000 0.428 212 P HA 0.018 nan 4.420 nan 0.000 0.267 212 P C -1.200 176.267 177.300 0.278 0.000 1.205 212 P CA 0.062 63.267 63.100 0.176 0.000 0.765 212 P CB 0.436 32.166 31.700 0.051 0.000 0.828 213 E N 2.787 123.276 120.200 0.482 0.000 2.079 213 E HA 0.228 4.577 4.350 -0.002 0.000 0.252 213 E C -0.273 176.388 176.600 0.101 0.000 0.992 213 E CA -0.355 56.123 56.400 0.130 0.000 0.829 213 E CB 0.033 29.657 29.700 -0.126 0.000 1.158 213 E HN 0.418 nan 8.360 nan 0.000 0.435 214 I N 3.085 123.711 120.570 0.093 0.000 2.363 214 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 214 I C 0.215 176.361 176.117 0.048 0.000 1.075 214 I CA 0.221 61.566 61.300 0.075 0.000 1.333 214 I CB 0.568 38.612 38.000 0.074 0.000 1.415 214 I HN 0.429 nan 8.210 nan 0.000 0.502 215 A N 6.663 129.508 122.820 0.043 0.000 2.586 215 A HA 0.563 4.882 4.320 -0.002 0.000 0.291 215 A C -1.095 176.510 177.584 0.035 0.000 1.062 215 A CA -0.660 51.396 52.037 0.032 0.000 0.666 215 A CB 1.042 20.052 19.000 0.017 0.000 1.281 215 A HN 0.682 nan 8.150 nan 0.000 0.421 216 I N 1.037 121.626 120.570 0.031 0.000 2.312 216 I HA 0.652 4.821 4.170 -0.002 0.000 0.291 216 I C -0.010 176.121 176.117 0.024 0.000 1.031 216 I CA -0.381 60.939 61.300 0.033 0.000 1.293 216 I CB 0.428 38.448 38.000 0.033 0.000 1.403 216 I HN 0.658 nan 8.210 nan 0.000 0.484 217 R N 7.088 127.604 120.500 0.026 0.000 2.549 217 R HA 0.536 4.875 4.340 -0.002 0.000 0.267 217 R C -2.448 173.862 176.300 0.016 0.000 1.045 217 R CA -1.639 54.471 56.100 0.017 0.000 1.115 217 R CB -0.076 30.235 30.300 0.018 0.000 1.121 217 R HN 0.462 nan 8.270 nan 0.000 0.543 218 P HA -0.031 nan 4.420 nan 0.000 0.265 218 P C -0.829 176.473 177.300 0.003 0.000 1.193 218 P CA 0.247 63.351 63.100 0.008 0.000 0.765 218 P CB 0.392 32.096 31.700 0.006 0.000 0.823 219 K N 1.922 122.323 120.400 0.002 0.000 2.466 219 K HA 0.137 4.456 4.320 -0.002 0.000 0.278 219 K C -0.420 176.171 176.600 -0.015 0.000 1.048 219 K CA 0.406 56.689 56.287 -0.006 0.000 1.088 219 K CB 0.053 32.552 32.500 -0.002 0.000 0.884 219 K HN 0.227 nan 8.250 nan 0.000 0.478 220 V N 4.555 124.448 119.914 -0.035 0.000 2.638 220 V HA 0.218 4.337 4.120 -0.002 0.000 0.306 220 V C 0.066 176.120 176.094 -0.066 0.000 1.052 220 V CA -0.965 61.312 62.300 -0.040 0.000 0.885 220 V CB 1.650 33.452 31.823 -0.034 0.000 0.999 220 V HN 0.863 nan 8.190 nan 0.000 0.424 221 R N 2.823 123.296 120.500 -0.044 0.000 3.266 221 R HA -0.265 4.074 4.340 -0.002 0.000 0.245 221 R C 0.475 176.747 176.300 -0.047 0.000 0.941 221 R CA 0.984 57.059 56.100 -0.041 0.000 0.638 221 R CB -1.335 28.939 30.300 -0.043 0.000 1.019 221 R HN 0.991 nan 8.270 nan 0.000 0.462 222 D N -1.745 118.635 120.400 -0.033 0.000 3.077 222 D HA -0.153 4.486 4.640 -0.002 0.000 0.212 222 D C -0.702 175.584 176.300 -0.023 0.000 1.125 222 D CA 1.771 55.761 54.000 -0.017 0.000 0.970 222 D CB -0.052 40.749 40.800 0.002 0.000 1.110 222 D HN 0.389 nan 8.370 nan 0.000 0.419 223 Q N -0.086 119.669 119.800 -0.074 0.000 2.282 223 Q HA 0.436 4.775 4.340 -0.002 0.000 0.260 223 Q C 0.656 176.638 176.000 -0.030 0.000 0.964 223 Q CA -0.237 55.516 55.803 -0.084 0.000 0.880 223 Q CB 1.547 30.077 28.738 -0.346 0.000 1.286 223 Q HN 0.375 nan 8.270 nan 0.000 0.445 224 E N 0.800 121.023 120.200 0.037 0.000 2.389 224 E HA 0.145 4.494 4.350 -0.002 0.000 0.199 224 E C 0.774 177.421 176.600 0.077 0.000 0.978 224 E CA 0.079 56.508 56.400 0.047 0.000 0.912 224 E CB 0.648 30.378 29.700 0.050 0.000 0.907 224 E HN 0.691 nan 8.360 nan 0.000 0.494 225 G N 0.871 109.758 108.800 0.143 0.000 2.588 225 G HA2 0.340 4.299 3.960 -0.002 0.000 0.278 225 G HA3 0.340 4.299 3.960 -0.002 0.000 0.278 225 G C 0.010 175.050 174.900 0.234 0.000 1.307 225 G CA -0.385 44.830 45.100 0.192 0.000 1.016 225 G HN -0.100 nan 8.290 nan 0.000 0.503 226 R N -1.227 119.438 120.500 0.275 0.000 2.710 226 R HA 0.420 4.759 4.340 -0.002 0.000 0.270 226 R C -1.186 175.285 176.300 0.285 0.000 1.021 226 R CA -0.727 55.566 56.100 0.321 0.000 0.889 226 R CB 1.913 32.302 30.300 0.149 0.000 1.243 226 R HN 0.517 nan 8.270 nan 0.000 0.464 227 M N 1.904 121.631 119.600 0.212 0.000 2.259 227 M HA 0.392 4.871 4.480 -0.002 0.000 0.304 227 M C -1.000 175.027 176.300 -0.456 0.000 1.019 227 M CA -0.765 54.423 55.300 -0.186 0.000 0.922 227 M CB 1.994 34.344 32.600 -0.417 0.000 1.600 227 M HN 0.326 nan 8.290 nan 0.000 0.433 228 N N 2.677 121.133 118.700 -0.407 0.000 2.443 228 N HA 0.439 5.178 4.740 -0.002 0.000 0.295 228 N C -1.692 173.311 175.510 -0.844 0.000 1.076 228 N CA -0.142 52.608 53.050 -0.499 0.000 0.919 228 N CB 1.099 39.486 38.487 -0.167 0.000 1.176 228 N HN 0.413 nan 8.380 nan 0.000 0.487 229 Y N 1.113 121.004 120.300 -0.681 0.000 2.341 229 Y HA 0.436 4.985 4.550 -0.002 0.000 0.337 229 Y C -0.450 174.739 175.900 -1.185 0.000 1.014 229 Y CA -0.591 56.972 58.100 -0.894 0.000 1.111 229 Y CB 0.992 38.756 38.460 -1.161 0.000 1.194 229 Y HN 0.400 nan 8.280 nan 0.000 0.462 230 Y N 1.995 121.818 120.300 -0.795 0.000 2.576 230 Y HA 0.547 5.096 4.550 -0.001 0.000 0.346 230 Y C -0.731 174.600 175.900 -0.948 0.000 1.018 230 Y CA -1.619 55.912 58.100 -0.948 0.000 1.050 230 Y CB 2.098 39.669 38.460 -1.481 0.000 1.280 230 Y HN 0.683 nan 8.280 nan 0.000 0.474 231 W N 0.176 121.124 121.300 -0.586 0.000 3.137 231 W HA 0.725 5.384 4.660 -0.002 0.000 0.324 231 W C -2.065 174.415 176.519 -0.065 0.000 1.253 231 W CA -1.013 56.175 57.345 -0.262 0.000 1.183 231 W CB 1.550 31.004 29.460 -0.010 0.000 1.424 231 W HN 0.610 nan 8.180 nan 0.000 0.566 232 T N 1.366 116.087 114.554 0.278 0.000 2.853 232 T HA 0.559 4.908 4.350 -0.002 0.000 0.311 232 T C -1.668 173.242 174.700 0.350 0.000 1.307 232 T CA -0.634 61.525 62.100 0.098 0.000 1.019 232 T CB 1.529 70.307 68.868 -0.149 0.000 1.264 232 T HN 0.455 nan 8.240 nan 0.000 0.497 233 L N 3.578 124.986 121.223 0.310 0.000 2.255 233 L HA 0.530 4.869 4.340 -0.002 0.000 0.289 233 L C -0.228 176.770 176.870 0.212 0.000 1.046 233 L CA -0.951 54.072 54.840 0.306 0.000 0.816 233 L CB 1.506 43.760 42.059 0.325 0.000 1.197 233 L HN 0.405 nan 8.230 nan 0.000 0.427 234 V N 3.639 123.680 119.914 0.210 0.000 2.408 234 V HA 0.111 4.230 4.120 -0.002 0.000 0.267 234 V C 0.541 176.729 176.094 0.156 0.000 1.047 234 V CA -0.795 61.610 62.300 0.174 0.000 0.937 234 V CB 0.529 32.474 31.823 0.203 0.000 0.999 234 V HN 0.696 nan 8.190 nan 0.000 0.472 235 E N 6.025 126.298 120.200 0.122 0.000 2.418 235 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 235 E C -2.452 174.194 176.600 0.077 0.000 1.070 235 E CA -1.679 54.780 56.400 0.097 0.000 0.931 235 E CB -0.091 29.657 29.700 0.080 0.000 0.954 235 E HN 0.428 nan 8.360 nan 0.000 0.439 236 P HA -0.054 nan 4.420 nan 0.000 0.261 236 P C 0.620 177.932 177.300 0.019 0.000 1.183 236 P CA 1.293 64.414 63.100 0.036 0.000 0.761 236 P CB 0.359 32.076 31.700 0.029 0.000 0.785 237 G N 1.924 110.722 108.800 -0.004 0.000 2.217 237 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.246 237 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.246 237 G C 0.278 175.170 174.900 -0.014 0.000 0.990 237 G CA 0.047 45.137 45.100 -0.017 0.000 0.627 237 G HN 0.584 nan 8.290 nan 0.000 0.522 238 D N 0.625 121.029 120.400 0.007 0.000 2.387 238 D HA 0.632 5.271 4.640 -0.002 0.000 0.251 238 D C 0.351 176.654 176.300 0.004 0.000 1.141 238 D CA -0.081 53.931 54.000 0.019 0.000 0.987 238 D CB 1.000 41.830 40.800 0.050 0.000 1.116 238 D HN 0.511 nan 8.370 nan 0.000 0.491 239 K N 1.069 121.482 120.400 0.021 0.000 2.371 239 K HA 0.574 4.894 4.320 -0.002 0.000 0.251 239 K C -1.486 175.152 176.600 0.064 0.000 0.934 239 K CA -0.828 55.472 56.287 0.022 0.000 0.798 239 K CB 1.455 33.962 32.500 0.010 0.000 1.204 239 K HN 0.452 nan 8.250 nan 0.000 0.427 240 I N 3.353 123.991 120.570 0.115 0.000 2.436 240 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 240 I C -1.197 174.945 176.117 0.040 0.000 1.010 240 I CA -0.309 61.013 61.300 0.037 0.000 1.098 240 I CB 1.953 39.977 38.000 0.041 0.000 1.266 240 I HN 0.953 nan 8.210 nan 0.000 0.434 241 T N 3.539 118.023 114.554 -0.117 0.000 2.841 241 T HA 0.588 4.938 4.350 -0.002 0.000 0.283 241 T C -0.870 173.660 174.700 -0.282 0.000 1.000 241 T CA -0.479 61.607 62.100 -0.022 0.000 0.977 241 T CB 1.152 70.080 68.868 0.099 0.000 0.979 241 T HN 0.284 nan 8.240 nan 0.000 0.446 242 F N 1.206 121.161 119.950 0.007 0.000 2.469 242 F HA 0.658 5.184 4.527 -0.002 0.000 0.332 242 F C 0.601 176.419 175.800 0.030 0.000 1.103 242 F CA -0.752 57.208 58.000 -0.068 0.000 0.979 242 F CB 2.004 40.926 39.000 -0.130 0.000 1.137 242 F HN 0.721 nan 8.300 nan 0.000 0.463 243 E N 1.965 122.306 120.200 0.236 0.000 2.292 243 E HA 0.816 5.165 4.350 -0.002 0.000 0.272 243 E C -1.810 174.862 176.600 0.120 0.000 0.881 243 E CA -0.870 55.660 56.400 0.217 0.000 0.754 243 E CB 2.189 32.083 29.700 0.323 0.000 1.201 243 E HN 0.770 nan 8.360 nan 0.000 0.425 244 A N 1.669 124.479 122.820 -0.016 0.000 2.594 244 A HA 0.427 4.746 4.320 -0.002 0.000 0.296 244 A C -0.258 177.221 177.584 -0.174 0.000 1.061 244 A CA -0.294 51.629 52.037 -0.191 0.000 0.689 244 A CB 1.471 20.402 19.000 -0.114 0.000 1.280 244 A HN 0.592 nan 8.150 nan 0.000 0.406 245 T N -1.528 112.774 114.554 -0.420 0.000 3.132 245 T HA 0.588 4.937 4.350 -0.002 0.000 0.274 245 T C 0.687 175.016 174.700 -0.619 0.000 1.011 245 T CA 0.592 62.558 62.100 -0.223 0.000 0.899 245 T CB -0.071 68.653 68.868 -0.240 0.000 1.089 245 T HN 2.466 nan 8.240 nan 0.000 0.543 246 G N 0.717 109.009 108.800 -0.846 0.000 2.350 246 G HA2 0.356 4.315 3.960 -0.002 0.000 0.304 246 G HA3 0.356 4.315 3.960 -0.002 0.000 0.304 246 G C -0.506 173.784 174.900 -1.017 0.000 1.421 246 G CA -0.258 44.024 45.100 -1.364 0.000 0.934 246 G HN 0.095 nan 8.290 nan 0.000 0.632 247 N N -2.788 114.961 118.700 -1.586 0.000 2.936 247 N HA -0.188 4.551 4.740 -0.002 0.000 0.236 247 N C 0.174 175.398 175.510 -0.477 0.000 0.930 247 N CA 1.386 53.832 53.050 -1.006 0.000 0.966 247 N CB -0.904 37.185 38.487 -0.663 0.000 1.090 247 N HN 1.159 nan 8.380 nan 0.000 0.592 248 L N 1.186 122.187 121.223 -0.369 0.000 2.265 248 L HA 0.509 4.848 4.340 -0.002 0.000 0.288 248 L C -0.437 176.309 176.870 -0.206 0.000 1.058 248 L CA -0.739 53.953 54.840 -0.245 0.000 0.809 248 L CB 1.162 43.091 42.059 -0.216 0.000 1.179 248 L HN -0.045 nan 8.230 nan 0.000 0.429 249 V N 6.689 126.491 119.914 -0.186 0.000 2.368 249 V HA 0.312 4.431 4.120 -0.002 0.000 0.266 249 V C 0.355 176.390 176.094 -0.100 0.000 1.045 249 V CA -0.468 61.748 62.300 -0.140 0.000 0.899 249 V CB 1.191 32.926 31.823 -0.146 0.000 1.006 249 V HN 0.617 nan 8.190 nan 0.000 0.470 250 V N 8.365 128.162 119.914 -0.196 0.000 2.743 250 V HA 0.426 4.545 4.120 -0.002 0.000 0.301 250 V C -2.062 173.967 176.094 -0.108 0.000 1.057 250 V CA -2.020 60.083 62.300 -0.328 0.000 1.006 250 V CB 2.422 33.839 31.823 -0.676 0.000 1.024 250 V HN 0.732 nan 8.190 nan 0.000 0.473 251 P HA 0.282 nan 4.420 nan 0.000 0.271 251 P C -0.127 177.243 177.300 0.116 0.000 1.218 251 P CA -0.028 63.106 63.100 0.056 0.000 0.780 251 P CB 0.799 32.533 31.700 0.058 0.000 0.901 252 R N 1.685 122.196 120.500 0.019 0.000 2.197 252 R HA 0.164 4.503 4.340 -0.002 0.000 0.188 252 R C -0.162 175.853 176.300 -0.475 0.000 1.015 252 R CA 0.388 56.428 56.100 -0.100 0.000 1.132 252 R CB 0.233 30.525 30.300 -0.014 0.000 1.134 252 R HN 0.391 nan 8.270 nan 0.000 0.560 253 Y N 0.031 120.153 120.300 -0.297 0.000 2.446 253 Y HA 0.655 5.204 4.550 -0.002 0.000 0.338 253 Y C 0.137 175.551 175.900 -0.811 0.000 1.055 253 Y CA -0.658 57.092 58.100 -0.584 0.000 1.101 253 Y CB 2.125 40.280 38.460 -0.507 0.000 1.221 253 Y HN 0.182 nan 8.280 nan 0.000 0.460 254 A N 1.860 124.036 122.820 -1.074 0.000 2.443 254 A HA 0.911 5.230 4.320 -0.002 0.000 0.278 254 A C -2.002 174.822 177.584 -1.266 0.000 1.252 254 A CA -0.716 50.722 52.037 -0.997 0.000 0.816 254 A CB 1.002 19.559 19.000 -0.737 0.000 1.369 254 A HN 0.546 nan 8.150 nan 0.000 0.446 255 F N -0.176 119.679 119.950 -0.159 0.000 2.539 255 F HA 0.607 5.133 4.527 -0.001 0.000 0.328 255 F C 0.566 176.343 175.800 -0.040 0.000 1.148 255 F CA -0.468 57.415 58.000 -0.196 0.000 0.940 255 F CB 1.905 40.649 39.000 -0.427 0.000 1.194 255 F HN 0.662 nan 8.300 nan 0.000 0.438 256 A N 6.498 129.417 122.820 0.165 0.000 2.362 256 A HA 0.838 5.157 4.320 -0.002 0.000 0.276 256 A C -0.212 177.370 177.584 -0.003 0.000 1.153 256 A CA -0.248 51.841 52.037 0.086 0.000 0.813 256 A CB 0.187 19.180 19.000 -0.013 0.000 1.081 256 A HN 0.862 nan 8.150 nan 0.000 0.507 257 M N 0.763 120.405 119.600 0.070 0.000 2.644 257 M HA 0.673 5.152 4.480 -0.002 0.000 0.273 257 M C -1.098 175.260 176.300 0.096 0.000 1.253 257 M CA -0.582 54.784 55.300 0.111 0.000 0.852 257 M CB 1.971 34.722 32.600 0.251 0.000 1.708 257 M HN 0.478 nan 8.290 nan 0.000 0.471 258 E N 1.321 121.564 120.200 0.071 0.000 2.267 258 E HA 0.474 4.823 4.350 -0.002 0.000 0.248 258 E C -1.247 175.359 176.600 0.009 0.000 0.899 258 E CA -0.551 55.871 56.400 0.037 0.000 0.764 258 E CB 1.568 31.276 29.700 0.014 0.000 1.227 258 E HN 0.556 nan 8.360 nan 0.000 0.421 259 R N 1.844 122.361 120.500 0.029 0.000 2.784 259 R HA 0.104 4.443 4.340 -0.002 0.000 0.266 259 R C 1.086 177.376 176.300 -0.018 0.000 1.044 259 R CA 0.227 56.331 56.100 0.007 0.000 1.151 259 R CB 0.340 30.665 30.300 0.042 0.000 1.037 259 R HN 0.499 nan 8.270 nan 0.000 0.478 260 N N -0.134 118.543 118.700 -0.038 0.000 2.349 260 N HA 0.256 4.995 4.740 -0.002 0.000 0.202 260 N C -0.380 175.125 175.510 -0.009 0.000 1.041 260 N CA 1.170 54.199 53.050 -0.036 0.000 0.970 260 N CB 0.394 38.844 38.487 -0.061 0.000 1.173 260 N HN 0.578 nan 8.380 nan 0.000 0.493 261 A N -1.245 121.573 122.820 -0.003 0.000 2.396 261 A HA 0.421 4.740 4.320 -0.002 0.000 0.291 261 A C -0.792 176.796 177.584 0.008 0.000 1.021 261 A CA -0.074 51.966 52.037 0.006 0.000 0.563 261 A CB -0.605 18.397 19.000 0.003 0.000 1.507 261 A HN 0.220 nan 8.150 nan 0.000 0.646 262 G N 0.601 109.406 108.800 0.008 0.000 2.469 262 G HA2 0.500 4.459 3.960 -0.002 0.000 0.293 262 G HA3 0.500 4.459 3.960 -0.002 0.000 0.293 262 G C 0.161 175.065 174.900 0.007 0.000 0.982 262 G CA 1.125 46.230 45.100 0.007 0.000 1.401 262 G HN 1.116 nan 8.290 nan 0.000 0.453 263 S N 1.033 116.743 115.700 0.018 0.000 2.753 263 S HA 0.948 5.417 4.470 -0.002 0.000 0.302 263 S C 0.576 175.190 174.600 0.024 0.000 1.104 263 S CA 0.092 58.310 58.200 0.030 0.000 0.968 263 S CB 1.558 64.806 63.200 0.081 0.000 1.278 263 S HN 0.987 nan 8.310 nan 0.000 0.549 264 G N -0.203 108.622 108.800 0.042 0.000 2.827 264 G HA2 0.654 4.613 3.960 -0.002 0.000 0.296 264 G HA3 0.654 4.613 3.960 -0.002 0.000 0.296 264 G C -2.025 172.901 174.900 0.043 0.000 1.362 264 G CA -0.598 44.511 45.100 0.014 0.000 0.809 264 G HN 0.581 nan 8.290 nan 0.000 0.522 265 I N 0.862 121.426 120.570 -0.010 0.000 2.389 265 I HA 0.424 4.593 4.170 -0.002 0.000 0.288 265 I C -0.003 176.098 176.117 -0.027 0.000 0.999 265 I CA -0.667 60.615 61.300 -0.030 0.000 1.129 265 I CB 1.890 39.829 38.000 -0.102 0.000 1.288 265 I HN 0.572 nan 8.210 nan 0.000 0.444 266 I N 6.284 126.862 120.570 0.014 0.000 2.412 266 I HA 0.683 4.852 4.170 -0.002 0.000 0.296 266 I C -0.608 175.476 176.117 -0.055 0.000 0.987 266 I CA -0.773 60.511 61.300 -0.027 0.000 1.180 266 I CB 1.537 39.523 38.000 -0.024 0.000 1.340 266 I HN 0.539 nan 8.210 nan 0.000 0.455 267 I N 4.416 124.944 120.570 -0.070 0.000 2.321 267 I HA 0.779 4.948 4.170 -0.002 0.000 0.291 267 I C -0.271 175.812 176.117 -0.057 0.000 0.998 267 I CA 0.231 61.487 61.300 -0.073 0.000 1.227 267 I CB 1.192 39.148 38.000 -0.072 0.000 1.368 267 I HN 0.702 nan 8.210 nan 0.000 0.466 268 S N 3.590 119.263 115.700 -0.045 0.000 2.565 268 S HA 0.413 4.882 4.470 -0.002 0.000 0.274 268 S C -0.660 173.940 174.600 0.001 0.000 1.144 268 S CA -0.612 57.572 58.200 -0.026 0.000 0.849 268 S CB 1.422 64.603 63.200 -0.032 0.000 1.103 268 S HN 0.694 nan 8.310 nan 0.000 0.455 269 D N 1.648 122.052 120.400 0.006 0.000 2.363 269 D HA 0.174 4.813 4.640 -0.002 0.000 0.214 269 D C 0.095 176.412 176.300 0.028 0.000 1.093 269 D CA 0.314 54.328 54.000 0.022 0.000 0.837 269 D CB 0.391 41.199 40.800 0.013 0.000 0.948 269 D HN 0.528 nan 8.370 nan 0.000 0.507 270 T N 3.939 118.508 114.554 0.025 0.000 2.908 270 T HA 0.110 4.459 4.350 -0.002 0.000 0.301 270 T C -2.144 172.575 174.700 0.032 0.000 1.019 270 T CA -0.727 61.393 62.100 0.033 0.000 1.152 270 T CB 0.961 69.843 68.868 0.023 0.000 0.966 270 T HN 0.079 nan 8.240 nan 0.000 0.540 271 P HA 0.213 nan 4.420 nan 0.000 0.275 271 P C -0.249 177.038 177.300 -0.022 0.000 1.228 271 P CA -0.503 62.582 63.100 -0.026 0.000 0.786 271 P CB 0.722 32.428 31.700 0.011 0.000 0.927 272 V N 3.747 123.547 119.914 -0.190 0.000 2.546 272 V HA 0.291 4.410 4.120 -0.002 0.000 0.284 272 V C -0.741 175.214 176.094 -0.230 0.000 1.050 272 V CA -0.021 62.181 62.300 -0.163 0.000 0.981 272 V CB -0.028 31.629 31.823 -0.276 0.000 0.990 272 V HN 0.562 nan 8.190 nan 0.000 0.474 273 H N 3.088 122.122 119.070 -0.060 0.000 2.747 273 H HA 0.438 4.993 4.556 -0.002 0.000 0.371 273 H C -0.874 174.437 175.328 -0.028 0.000 1.161 273 H CA -0.540 55.483 56.048 -0.042 0.000 1.167 273 H CB 1.570 31.319 29.762 -0.023 0.000 1.732 273 H HN 0.773 nan 8.280 nan 0.000 0.544 274 D N 1.462 121.920 120.400 0.096 0.000 2.382 274 D HA 0.213 4.852 4.640 -0.002 0.000 0.259 274 D C -1.007 175.346 176.300 0.088 0.000 1.224 274 D CA 0.505 54.544 54.000 0.066 0.000 0.894 274 D CB -0.099 40.726 40.800 0.043 0.000 1.127 274 D HN 0.511 nan 8.370 nan 0.000 0.487 275 c N 4.946 123.585 118.600 0.065 0.000 3.193 275 c HA 0.306 4.875 4.570 -0.002 0.000 0.443 275 c C -1.750 172.370 174.090 0.050 0.000 0.949 275 c CA -0.985 55.378 56.329 0.057 0.000 1.110 275 c CB 0.514 43.073 42.510 0.082 0.000 1.558 275 c HN 0.655 nan 8.230 nan 0.000 0.643 276 N N 2.758 121.479 118.700 0.035 0.000 2.372 276 N HA 0.761 5.500 4.740 -0.002 0.000 0.291 276 N C -0.764 174.762 175.510 0.026 0.000 1.024 276 N CA 0.269 53.338 53.050 0.033 0.000 0.873 276 N CB 2.241 40.742 38.487 0.023 0.000 1.206 276 N HN 0.905 nan 8.380 nan 0.000 0.486 277 T N -0.545 114.026 114.554 0.028 0.000 2.841 277 T HA 0.426 4.775 4.350 -0.002 0.000 0.296 277 T C 0.585 175.287 174.700 0.003 0.000 1.166 277 T CA -0.326 61.782 62.100 0.013 0.000 1.007 277 T CB 0.891 69.764 68.868 0.009 0.000 1.253 277 T HN 0.531 nan 8.240 nan 0.000 0.511 278 T N -1.608 112.941 114.554 -0.009 0.000 3.040 278 T HA 0.330 4.679 4.350 -0.002 0.000 0.266 278 T C 0.397 175.076 174.700 -0.034 0.000 1.005 278 T CA -0.244 61.846 62.100 -0.017 0.000 0.906 278 T CB -0.362 68.498 68.868 -0.013 0.000 1.082 278 T HN 0.582 nan 8.240 nan 0.000 0.531 279 c N 2.008 120.583 118.600 -0.041 0.000 2.607 279 c HA 0.764 5.333 4.570 -0.002 0.000 0.350 279 c C -1.573 172.469 174.090 -0.080 0.000 1.101 279 c CA -0.382 55.911 56.329 -0.059 0.000 1.282 279 c CB 0.891 43.383 42.510 -0.032 0.000 1.825 279 c HN 0.605 nan 8.230 nan 0.000 0.460 280 Q N 3.100 122.812 119.800 -0.146 0.000 2.353 280 Q HA 0.807 5.146 4.340 -0.002 0.000 0.268 280 Q C -0.184 175.688 176.000 -0.213 0.000 1.045 280 Q CA 0.060 55.749 55.803 -0.191 0.000 0.811 280 Q CB 2.054 30.589 28.738 -0.338 0.000 1.305 280 Q HN 0.949 nan 8.270 nan 0.000 0.447 281 T N 0.069 114.502 114.554 -0.202 0.000 2.901 281 T HA 0.616 4.965 4.350 -0.002 0.000 0.293 281 T C -2.172 172.340 174.700 -0.313 0.000 1.084 281 T CA -2.079 59.850 62.100 -0.285 0.000 1.008 281 T CB 1.502 70.212 68.868 -0.265 0.000 1.170 281 T HN 0.420 nan 8.240 nan 0.000 0.509 282 P HA 0.095 nan 4.420 nan 0.000 0.225 282 P C 1.021 178.175 177.300 -0.243 0.000 1.148 282 P CA 0.820 63.727 63.100 -0.321 0.000 0.779 282 P CB 0.117 31.575 31.700 -0.404 0.000 0.780 283 K N -1.393 118.816 120.400 -0.318 0.000 2.211 283 K HA 0.278 4.597 4.320 -0.002 0.000 0.201 283 K C 1.110 177.504 176.600 -0.344 0.000 1.052 283 K CA 0.739 56.826 56.287 -0.334 0.000 0.973 283 K CB 0.094 32.273 32.500 -0.535 0.000 0.766 283 K HN 0.170 nan 8.250 nan 0.000 0.466 284 G N -0.142 108.493 108.800 -0.275 0.000 2.321 284 G HA2 0.390 4.349 3.960 -0.002 0.000 0.298 284 G HA3 0.390 4.349 3.960 -0.002 0.000 0.298 284 G C -1.867 173.019 174.900 -0.023 0.000 1.385 284 G CA -0.517 44.558 45.100 -0.042 0.000 0.856 284 G HN 0.126 nan 8.290 nan 0.000 0.584 285 A N -0.630 122.222 122.820 0.052 0.000 2.302 285 A HA 0.822 5.141 4.320 -0.002 0.000 0.285 285 A C -0.059 177.562 177.584 0.062 0.000 1.105 285 A CA -0.446 51.607 52.037 0.026 0.000 0.816 285 A CB 0.470 19.483 19.000 0.023 0.000 1.067 285 A HN 0.863 nan 8.150 nan 0.000 0.489 286 I N 1.936 122.526 120.570 0.035 0.000 2.355 286 I HA 0.188 4.357 4.170 -0.002 0.000 0.288 286 I C -0.292 175.838 176.117 0.022 0.000 0.999 286 I CA -0.452 60.875 61.300 0.045 0.000 1.163 286 I CB 1.519 39.547 38.000 0.046 0.000 1.316 286 I HN 0.653 nan 8.210 nan 0.000 0.454 287 N N 4.841 123.553 118.700 0.020 0.000 2.589 287 N HA 0.323 5.062 4.740 -0.002 0.000 0.232 287 N C -1.013 174.500 175.510 0.006 0.000 1.015 287 N CA 0.090 53.144 53.050 0.008 0.000 0.931 287 N CB 0.901 39.391 38.487 0.004 0.000 1.150 287 N HN 0.588 nan 8.380 nan 0.000 0.512 288 T N 0.800 115.354 114.554 0.000 0.000 2.923 288 T HA 0.255 4.604 4.350 -0.002 0.000 0.311 288 T C 0.555 175.244 174.700 -0.019 0.000 1.183 288 T CA -0.520 61.576 62.100 -0.005 0.000 1.020 288 T CB 1.252 70.122 68.868 0.003 0.000 1.165 288 T HN 0.269 nan 8.240 nan 0.000 0.482 289 S N 2.489 118.175 115.700 -0.023 0.000 2.461 289 S HA 0.286 4.755 4.470 -0.002 0.000 0.228 289 S C 0.795 175.359 174.600 -0.060 0.000 1.005 289 S CA 0.189 58.367 58.200 -0.036 0.000 0.942 289 S CB -0.412 62.771 63.200 -0.029 0.000 0.776 289 S HN 0.545 nan 8.310 nan 0.000 0.514 290 L N 2.293 123.482 121.223 -0.058 0.000 2.436 290 L HA 0.285 4.624 4.340 -0.002 0.000 0.265 290 L C -1.241 175.522 176.870 -0.177 0.000 1.168 290 L CA -1.471 53.314 54.840 -0.091 0.000 0.815 290 L CB 0.352 42.389 42.059 -0.036 0.000 1.109 290 L HN 0.069 nan 8.230 nan 0.000 0.462 291 P HA 0.033 nan 4.420 nan 0.000 0.240 291 P C -0.407 176.423 177.300 -0.783 0.000 1.190 291 P CA 0.833 63.534 63.100 -0.665 0.000 0.781 291 P CB 0.303 31.350 31.700 -1.087 0.000 0.931 292 F N 0.357 120.307 119.950 0.001 0.000 2.576 292 F HA 0.535 5.062 4.527 -0.001 0.000 0.313 292 F C 0.173 175.977 175.800 0.005 0.000 1.078 292 F CA -1.024 56.973 58.000 -0.006 0.000 0.921 292 F CB 1.596 40.577 39.000 -0.031 0.000 1.232 292 F HN -0.260 nan 8.300 nan 0.000 0.459 293 Q N 0.261 120.195 119.800 0.222 0.000 2.421 293 Q HA 0.511 4.850 4.340 -0.002 0.000 0.280 293 Q C -1.006 175.068 176.000 0.125 0.000 1.085 293 Q CA -0.904 54.998 55.803 0.164 0.000 0.807 293 Q CB 1.902 30.742 28.738 0.170 0.000 1.405 293 Q HN 0.476 nan 8.270 nan 0.000 0.419 294 N N 1.124 119.897 118.700 0.122 0.000 2.351 294 N HA 0.213 4.952 4.740 -0.002 0.000 0.254 294 N C -0.310 175.389 175.510 0.314 0.000 1.241 294 N CA -0.166 52.947 53.050 0.105 0.000 0.883 294 N CB 0.054 38.525 38.487 -0.027 0.000 1.202 294 N HN 0.739 nan 8.380 nan 0.000 0.512 295 I N -0.645 120.118 120.570 0.321 0.000 2.339 295 I HA 0.027 4.196 4.170 -0.002 0.000 0.245 295 I C 0.346 176.598 176.117 0.224 0.000 1.096 295 I CA 0.870 62.316 61.300 0.244 0.000 1.408 295 I CB -0.024 38.094 38.000 0.197 0.000 1.092 295 I HN 0.275 nan 8.210 nan 0.000 0.423 296 H N -0.216 118.872 119.070 0.029 0.000 3.123 296 H HA 0.155 4.710 4.556 -0.001 0.000 0.346 296 H C -2.257 172.682 175.328 -0.649 0.000 1.138 296 H CA -1.049 54.831 56.048 -0.281 0.000 1.273 296 H CB 2.582 32.229 29.762 -0.191 0.000 1.926 296 H HN -0.245 nan 8.280 nan 0.000 0.524 297 P HA 0.009 nan 4.420 nan 0.000 0.225 297 P C 0.764 177.950 177.300 -0.189 0.000 1.156 297 P CA 0.700 63.292 63.100 -0.846 0.000 0.787 297 P CB 0.790 32.051 31.700 -0.732 0.000 0.802 298 I N -0.896 119.742 120.570 0.113 0.000 2.337 298 I HA 0.448 4.617 4.170 -0.002 0.000 0.285 298 I C -0.549 175.533 176.117 -0.057 0.000 1.041 298 I CA -0.704 60.617 61.300 0.036 0.000 1.199 298 I CB 1.227 39.243 38.000 0.027 0.000 1.370 298 I HN -0.241 nan 8.210 nan 0.000 0.470 299 T N 3.961 118.474 114.554 -0.068 0.000 2.940 299 T HA 0.747 5.096 4.350 -0.002 0.000 0.288 299 T C -0.329 174.298 174.700 -0.122 0.000 1.045 299 T CA -0.837 61.200 62.100 -0.105 0.000 1.018 299 T CB 2.348 71.184 68.868 -0.053 0.000 1.151 299 T HN 0.523 nan 8.240 nan 0.000 0.529 300 I N 0.729 121.197 120.570 -0.169 0.000 2.533 300 I HA 0.644 4.813 4.170 -0.002 0.000 0.290 300 I C 0.682 176.704 176.117 -0.158 0.000 1.056 300 I CA -0.382 60.812 61.300 -0.178 0.000 1.057 300 I CB 1.612 39.438 38.000 -0.290 0.000 1.240 300 I HN 1.253 nan 8.210 nan 0.000 0.423 301 G N 5.189 113.929 108.800 -0.100 0.000 2.295 301 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.195 301 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.195 301 G C -1.087 173.787 174.900 -0.044 0.000 1.269 301 G CA -0.793 44.264 45.100 -0.072 0.000 1.170 301 G HN 0.546 nan 8.290 nan 0.000 0.511 302 K N 0.300 120.679 120.400 -0.035 0.000 2.357 302 K HA 0.596 4.916 4.320 -0.002 0.000 0.251 302 K C -0.625 175.962 176.600 -0.022 0.000 1.069 302 K CA -0.402 55.870 56.287 -0.024 0.000 0.994 302 K CB 0.141 32.628 32.500 -0.021 0.000 1.411 302 K HN 0.632 nan 8.250 nan 0.000 0.450 303 c N 3.474 122.065 118.600 -0.015 0.000 2.454 303 c HA 0.560 5.129 4.570 -0.002 0.000 0.336 303 c C -2.079 172.014 174.090 0.004 0.000 1.189 303 c CA -1.658 54.669 56.329 -0.004 0.000 1.877 303 c CB 0.968 43.481 42.510 0.005 0.000 2.348 303 c HN 0.663 nan 8.230 nan 0.000 0.508 304 P HA 0.154 nan 4.420 nan 0.000 0.269 304 P C -0.747 176.600 177.300 0.079 0.000 1.215 304 P CA -0.168 62.935 63.100 0.005 0.000 0.780 304 P CB 0.383 32.094 31.700 0.018 0.000 0.898 305 K N 1.762 122.227 120.400 0.108 0.000 2.416 305 K HA 0.068 4.388 4.320 -0.002 0.000 0.283 305 K C -0.180 176.581 176.600 0.268 0.000 1.037 305 K CA -0.086 56.329 56.287 0.213 0.000 0.995 305 K CB -0.416 32.251 32.500 0.279 0.000 0.938 305 K HN 0.453 nan 8.250 nan 0.000 0.475 306 Y N 3.500 123.866 120.300 0.111 0.000 2.526 306 Y HA 0.152 4.701 4.550 -0.002 0.000 0.330 306 Y C 0.114 176.051 175.900 0.061 0.000 1.156 306 Y CA -0.239 57.910 58.100 0.082 0.000 1.419 306 Y CB 0.361 38.849 38.460 0.046 0.000 1.250 306 Y HN 0.311 nan 8.280 nan 0.000 0.540 307 V N 3.402 122.864 119.914 -0.752 0.000 3.141 307 V HA 0.556 4.676 4.120 -0.002 0.000 0.312 307 V C -0.053 175.583 176.094 -0.763 0.000 1.157 307 V CA -1.238 60.689 62.300 -0.621 0.000 1.041 307 V CB 2.071 33.664 31.823 -0.383 0.000 1.071 307 V HN 0.600 nan 8.190 nan 0.000 0.441 308 K N 0.967 121.108 120.400 -0.432 0.000 2.404 308 K HA 0.313 4.632 4.320 -0.002 0.000 0.194 308 K C 0.821 177.311 176.600 -0.184 0.000 1.023 308 K CA 0.630 56.751 56.287 -0.277 0.000 1.094 308 K CB -0.277 32.130 32.500 -0.155 0.000 0.841 308 K HN 0.998 nan 8.250 nan 0.000 0.523 309 S N -1.035 114.548 115.700 -0.194 0.000 2.600 309 S HA 0.059 4.528 4.470 -0.002 0.000 0.265 309 S C 1.088 175.635 174.600 -0.088 0.000 1.325 309 S CA -0.061 58.061 58.200 -0.131 0.000 1.002 309 S CB 1.295 64.409 63.200 -0.143 0.000 0.921 309 S HN 0.347 nan 8.310 nan 0.000 0.554 310 T N -2.925 111.595 114.554 -0.057 0.000 2.990 310 T HA 0.238 4.587 4.350 -0.002 0.000 0.249 310 T C 0.186 174.875 174.700 -0.018 0.000 1.039 310 T CA -0.084 61.998 62.100 -0.029 0.000 1.036 310 T CB -0.420 68.436 68.868 -0.020 0.000 0.994 310 T HN 0.866 nan 8.240 nan 0.000 0.489 311 K N 0.536 120.920 120.400 -0.026 0.000 2.523 311 K HA 0.621 4.940 4.320 -0.002 0.000 0.257 311 K C -1.762 174.826 176.600 -0.019 0.000 0.932 311 K CA -1.076 55.204 56.287 -0.012 0.000 0.812 311 K CB 1.788 34.283 32.500 -0.008 0.000 1.326 311 K HN 0.089 nan 8.250 nan 0.000 0.433 312 L N 2.966 124.190 121.223 0.002 0.000 2.502 312 L HA 0.386 4.726 4.340 -0.002 0.000 0.249 312 L C -0.633 176.256 176.870 0.031 0.000 1.446 312 L CA -0.545 54.299 54.840 0.007 0.000 0.887 312 L CB 1.266 43.338 42.059 0.022 0.000 1.126 312 L HN 0.643 nan 8.230 nan 0.000 0.509 313 R N 1.920 122.431 120.500 0.018 0.000 2.202 313 R HA 0.445 4.784 4.340 -0.002 0.000 0.334 313 R C -0.797 175.519 176.300 0.026 0.000 1.036 313 R CA -0.366 55.748 56.100 0.024 0.000 0.878 313 R CB 0.870 31.180 30.300 0.016 0.000 1.067 313 R HN 0.379 nan 8.270 nan 0.000 0.457 314 L N 4.044 125.288 121.223 0.035 0.000 2.276 314 L HA 0.401 4.740 4.340 -0.002 0.000 0.286 314 L C -0.042 176.848 176.870 0.033 0.000 1.061 314 L CA -0.435 54.426 54.840 0.034 0.000 0.807 314 L CB 1.425 43.508 42.059 0.040 0.000 1.177 314 L HN 0.819 nan 8.230 nan 0.000 0.429 315 A N 2.755 125.592 122.820 0.029 0.000 2.450 315 A HA 0.382 4.701 4.320 -0.002 0.000 0.255 315 A C 0.925 178.533 177.584 0.040 0.000 1.096 315 A CA 0.204 52.262 52.037 0.035 0.000 0.778 315 A CB 0.382 19.397 19.000 0.025 0.000 1.031 315 A HN 0.880 nan 8.150 nan 0.000 0.494 316 T N 0.415 115.006 114.554 0.061 0.000 3.019 316 T HA 0.363 4.712 4.350 -0.002 0.000 0.247 316 T C 1.108 175.849 174.700 0.069 0.000 0.992 316 T CA 0.633 62.764 62.100 0.053 0.000 1.036 316 T CB -0.398 68.497 68.868 0.045 0.000 1.063 316 T HN 0.949 nan 8.240 nan 0.000 0.476 317 G N 2.092 110.977 108.800 0.141 0.000 2.509 317 G HA2 0.652 4.611 3.960 -0.002 0.000 0.269 317 G HA3 0.652 4.611 3.960 -0.002 0.000 0.269 317 G C -0.244 174.721 174.900 0.108 0.000 1.416 317 G CA -0.917 44.297 45.100 0.190 0.000 1.052 317 G HN 0.684 nan 8.290 nan 0.000 0.542 318 L N -2.473 118.818 121.223 0.113 0.000 2.335 318 L HA 0.703 5.042 4.340 -0.002 0.000 0.268 318 L C 0.780 177.663 176.870 0.021 0.000 1.016 318 L CA -1.299 53.561 54.840 0.034 0.000 0.805 318 L CB 0.994 43.049 42.059 -0.008 0.000 1.311 318 L HN 0.446 nan 8.230 nan 0.000 0.456 319 R N 1.262 121.746 120.500 -0.026 0.000 2.638 319 R HA -0.033 4.306 4.340 -0.002 0.000 0.268 319 R C -0.615 175.697 176.300 0.019 0.000 1.006 319 R CA 0.089 56.179 56.100 -0.015 0.000 1.088 319 R CB 0.186 30.462 30.300 -0.040 0.000 0.950 319 R HN 0.784 nan 8.270 nan 0.000 0.419 320 N N 3.404 122.117 118.700 0.021 0.000 2.469 320 N HA 0.174 4.913 4.740 -0.002 0.000 0.253 320 N C -1.556 173.973 175.510 0.031 0.000 0.970 320 N CA -0.500 52.564 53.050 0.023 0.000 0.940 320 N CB 1.551 40.029 38.487 -0.015 0.000 1.128 320 N HN 0.300 nan 8.380 nan 0.000 0.503 321 V N 4.950 124.907 119.914 0.070 0.000 2.260 321 V HA 0.358 4.478 4.120 -0.002 0.000 0.263 321 V C -1.649 174.455 176.094 0.016 0.000 1.036 321 V CA -1.199 61.138 62.300 0.062 0.000 0.874 321 V CB -0.064 31.838 31.823 0.130 0.000 1.116 321 V HN 0.617 nan 8.190 nan 0.000 0.454 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 322 P CB 0.000 31.673 31.700 -0.045 0.000 0.726