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 2ok7_1_F DATA FIRST_RESID 6 DATA SEQUENCE FINLYTVKNP LKCKIVDKIN LVRPNSPNEV YHLEINHNGL FKYLEGHTCG DATA SEQUENCE IIPYYNEXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQRCARLYSI DATA SEQUENCE SSSNNMENLS VAIKIHKYEX XXXXXXXXNY GYCSGFIKNL KINDDIYLTG DATA SEQUENCE AHGYFNLPND AIQKNTNFIF IATGTGISPY ISFLKKLFAY DKNNLYNRNS DATA SEQUENCE XYTGYITIYY GVYNEDSILY LNELEYFQKM YPNNINIHYV FSYKXXXXAT DATA SEQUENCE SFYVQDEIYK RKTEFLNLFN NYKCELYICG HKSIRYKVMD ILKXXXXXXE DATA SEQUENCE KKKKRVHVEV Y 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.658 175.800 -0.237 0.000 0.967 6 F CA 0.000 57.916 58.000 -0.140 0.000 1.383 6 F CB 0.000 38.927 39.000 -0.121 0.000 1.145 7 I N 2.666 123.160 120.570 -0.126 0.000 2.598 7 I HA 0.090 4.369 4.170 0.182 0.000 0.284 7 I C 0.343 176.347 176.117 -0.188 0.000 1.140 7 I CA 0.369 61.531 61.300 -0.231 0.000 1.420 7 I CB -0.012 37.860 38.000 -0.214 0.000 1.387 7 I HN 0.215 nan 8.210 nan 0.000 0.553 8 N N 4.269 122.815 118.700 -0.258 0.000 2.758 8 N HA -0.199 4.650 4.740 0.182 0.000 0.248 8 N C 0.519 175.924 175.510 -0.174 0.000 1.076 8 N CA 0.503 53.453 53.050 -0.168 0.000 0.696 8 N CB -1.217 37.243 38.487 -0.046 0.000 0.979 8 N HN 0.604 nan 8.380 nan 0.000 0.550 9 L N -1.604 119.463 121.223 -0.259 0.000 2.156 9 L HA -0.041 4.408 4.340 0.182 0.000 0.208 9 L C 0.172 176.671 176.870 -0.619 0.000 1.095 9 L CA 1.297 55.882 54.840 -0.426 0.000 0.770 9 L CB -0.010 41.747 42.059 -0.502 0.000 0.914 9 L HN 0.253 nan 8.230 nan 0.000 0.439 10 Y N -1.652 118.601 120.300 -0.078 0.000 2.499 10 Y HA 0.436 5.095 4.550 0.181 0.000 0.347 10 Y C 0.196 176.117 175.900 0.034 0.000 0.987 10 Y CA -1.017 57.083 58.100 -0.000 0.000 1.044 10 Y CB 1.864 40.354 38.460 0.050 0.000 1.245 10 Y HN -0.229 nan 8.280 nan 0.000 0.461 11 T N -1.439 113.233 114.554 0.197 0.000 2.693 11 T HA 0.259 4.718 4.350 0.182 0.000 0.278 11 T C 0.787 175.553 174.700 0.110 0.000 0.994 11 T CA -0.795 61.395 62.100 0.149 0.000 1.033 11 T CB 0.818 69.745 68.868 0.099 0.000 1.342 11 T HN 0.276 nan 8.240 nan 0.000 0.538 12 V N 0.942 120.905 119.914 0.081 0.000 2.515 12 V HA -0.141 4.088 4.120 0.182 0.000 0.250 12 V C 2.393 178.530 176.094 0.072 0.000 1.058 12 V CA 1.583 63.917 62.300 0.057 0.000 1.064 12 V CB -1.044 30.815 31.823 0.060 0.000 0.675 12 V HN 0.718 nan 8.190 nan 0.000 0.461 13 K N 1.731 122.177 120.400 0.076 0.000 2.057 13 K HA -0.055 4.374 4.320 0.182 0.000 0.206 13 K C 0.675 177.331 176.600 0.094 0.000 1.050 13 K CA 1.402 57.738 56.287 0.081 0.000 0.935 13 K CB -0.157 32.381 32.500 0.063 0.000 0.715 13 K HN 0.672 nan 8.250 nan 0.000 0.439 14 N N 0.733 119.494 118.700 0.101 0.000 2.762 14 N HA 0.222 5.071 4.740 0.182 0.000 0.252 14 N C -3.113 172.515 175.510 0.197 0.000 1.269 14 N CA -1.435 51.697 53.050 0.137 0.000 0.799 14 N CB 1.350 39.919 38.487 0.137 0.000 1.173 14 N HN -0.120 nan 8.380 nan 0.000 0.516 15 P HA 0.229 nan 4.420 nan 0.000 0.276 15 P C -0.386 176.921 177.300 0.012 0.000 1.261 15 P CA -0.738 62.381 63.100 0.031 0.000 0.800 15 P CB 1.361 32.929 31.700 -0.220 0.000 1.066 16 L N 1.020 122.113 121.223 -0.218 0.000 2.264 16 L HA 0.369 4.818 4.340 0.182 0.000 0.289 16 L C 0.424 177.141 176.870 -0.256 0.000 1.044 16 L CA -0.515 54.080 54.840 -0.409 0.000 0.807 16 L CB 0.197 41.704 42.059 -0.920 0.000 1.192 16 L HN 0.253 nan 8.230 nan 0.000 0.425 17 K N 4.670 124.945 120.400 -0.207 0.000 2.383 17 K HA 0.365 4.794 4.320 0.182 0.000 0.286 17 K C -1.107 175.285 176.600 -0.346 0.000 1.051 17 K CA -0.208 55.816 56.287 -0.439 0.000 0.974 17 K CB 0.195 32.579 32.500 -0.193 0.000 0.968 17 K HN 0.771 nan 8.250 nan 0.000 0.475 18 C N 2.959 122.003 119.300 -0.428 0.000 3.161 18 C HA 0.614 5.183 4.460 0.182 0.000 0.330 18 C C -1.107 173.736 174.990 -0.246 0.000 1.396 18 C CA -1.071 57.787 59.018 -0.267 0.000 1.536 18 C CB 2.005 29.597 27.740 -0.246 0.000 1.978 18 C HN 0.699 nan 8.230 nan 0.000 0.454 19 K N 1.147 121.440 120.400 -0.178 0.000 2.422 19 K HA 0.559 4.988 4.320 0.182 0.000 0.251 19 K C -1.250 175.261 176.600 -0.148 0.000 0.933 19 K CA -0.444 55.751 56.287 -0.153 0.000 0.798 19 K CB 1.736 34.164 32.500 -0.120 0.000 1.238 19 K HN 0.455 nan 8.250 nan 0.000 0.428 20 I N 3.504 123.983 120.570 -0.152 0.000 2.352 20 I HA 0.052 4.331 4.170 0.182 0.000 0.290 20 I C 1.470 177.509 176.117 -0.130 0.000 1.036 20 I CA 0.040 61.243 61.300 -0.161 0.000 1.336 20 I CB 1.039 38.922 38.000 -0.194 0.000 1.407 20 I HN 0.318 nan 8.210 nan 0.000 0.497 21 V N 4.856 124.699 119.914 -0.119 0.000 2.436 21 V HA 0.094 4.323 4.120 0.182 0.000 0.240 21 V C 0.598 176.643 176.094 -0.082 0.000 1.040 21 V CA 1.201 63.448 62.300 -0.088 0.000 1.052 21 V CB -0.066 31.716 31.823 -0.068 0.000 0.707 21 V HN 0.741 nan 8.190 nan 0.000 0.469 22 D N -0.898 119.448 120.400 -0.090 0.000 2.602 22 D HA 0.352 5.101 4.640 0.182 0.000 0.236 22 D C -1.225 175.013 176.300 -0.103 0.000 1.209 22 D CA -0.510 53.447 54.000 -0.072 0.000 0.831 22 D CB 2.620 43.413 40.800 -0.010 0.000 1.478 22 D HN 0.098 nan 8.370 nan 0.000 0.438 23 K N 2.867 123.208 120.400 -0.099 0.000 2.572 23 K HA 0.497 4.926 4.320 0.182 0.000 0.244 23 K C -1.163 175.438 176.600 0.001 0.000 0.965 23 K CA -0.475 55.735 56.287 -0.129 0.000 0.943 23 K CB 0.534 32.854 32.500 -0.301 0.000 1.154 23 K HN 0.357 nan 8.250 nan 0.000 0.447 24 I N 3.201 123.849 120.570 0.129 0.000 2.378 24 I HA 0.172 4.451 4.170 0.182 0.000 0.291 24 I C -0.126 176.120 176.117 0.215 0.000 0.992 24 I CA -1.086 60.311 61.300 0.162 0.000 1.154 24 I CB 1.538 39.630 38.000 0.153 0.000 1.315 24 I HN 0.571 nan 8.210 nan 0.000 0.448 25 N N 6.100 124.893 118.700 0.154 0.000 2.431 25 N HA 0.134 4.983 4.740 0.182 0.000 0.265 25 N C 0.469 175.924 175.510 -0.091 0.000 1.184 25 N CA 0.372 53.407 53.050 -0.025 0.000 0.943 25 N CB 0.866 39.328 38.487 -0.041 0.000 1.080 25 N HN 0.583 nan 8.380 nan 0.000 0.477 26 L N 2.884 124.010 121.223 -0.162 0.000 2.249 26 L HA 0.080 4.529 4.340 0.182 0.000 0.207 26 L C 0.909 177.693 176.870 -0.143 0.000 1.090 26 L CA 0.125 54.850 54.840 -0.191 0.000 0.802 26 L CB -0.202 41.680 42.059 -0.296 0.000 0.947 26 L HN 0.462 nan 8.230 nan 0.000 0.453 27 V N -0.965 118.860 119.914 -0.148 0.000 3.133 27 V HA 0.294 4.523 4.120 0.182 0.000 0.305 27 V C 0.001 176.039 176.094 -0.093 0.000 1.084 27 V CA -0.661 61.574 62.300 -0.109 0.000 1.089 27 V CB 1.049 32.799 31.823 -0.121 0.000 1.073 27 V HN 0.199 nan 8.190 nan 0.000 0.477 28 R N 2.355 122.811 120.500 -0.073 0.000 2.854 28 R HA 0.504 4.953 4.340 0.182 0.000 0.271 28 R C -1.949 174.313 176.300 -0.064 0.000 0.994 28 R CA -1.798 54.264 56.100 -0.063 0.000 0.945 28 R CB 1.721 31.989 30.300 -0.053 0.000 1.194 28 R HN 0.447 nan 8.270 nan 0.000 0.476 29 P HA -0.323 nan 4.420 nan 0.000 0.229 29 P C 0.003 177.266 177.300 -0.062 0.000 1.147 29 P CA 1.853 64.921 63.100 -0.055 0.000 0.949 29 P CB 0.043 31.716 31.700 -0.045 0.000 0.786 30 N N -1.616 117.043 118.700 -0.067 0.000 2.550 30 N HA -0.015 4.834 4.740 0.182 0.000 0.186 30 N C 0.421 175.891 175.510 -0.067 0.000 1.110 30 N CA -0.055 52.949 53.050 -0.075 0.000 0.912 30 N CB -0.105 38.325 38.487 -0.095 0.000 0.968 30 N HN 0.104 nan 8.380 nan 0.000 0.448 31 S N 0.848 116.508 115.700 -0.067 0.000 2.545 31 S HA 0.184 4.763 4.470 0.182 0.000 0.275 31 S C -1.508 173.010 174.600 -0.137 0.000 1.299 31 S CA -1.595 56.560 58.200 -0.075 0.000 1.048 31 S CB 0.861 64.022 63.200 -0.065 0.000 0.938 31 S HN 0.093 nan 8.310 nan 0.000 0.496 32 P HA 0.111 nan 4.420 nan 0.000 0.240 32 P C -0.192 177.000 177.300 -0.179 0.000 1.190 32 P CA 0.230 63.184 63.100 -0.242 0.000 0.781 32 P CB 0.113 31.566 31.700 -0.411 0.000 0.931 33 N N 0.877 119.480 118.700 -0.162 0.000 2.476 33 N HA 0.197 5.046 4.740 0.182 0.000 0.287 33 N C -0.163 175.262 175.510 -0.142 0.000 1.262 33 N CA -0.054 52.916 53.050 -0.133 0.000 0.980 33 N CB 0.761 39.182 38.487 -0.109 0.000 1.163 33 N HN 0.043 nan 8.380 nan 0.000 0.592 34 E N 0.675 120.775 120.200 -0.167 0.000 2.448 34 E HA 0.284 4.743 4.350 0.182 0.000 0.288 34 E C -1.780 174.622 176.600 -0.331 0.000 0.936 34 E CA -0.478 55.770 56.400 -0.253 0.000 0.809 34 E CB 0.924 30.502 29.700 -0.203 0.000 1.408 34 E HN 0.354 nan 8.360 nan 0.000 0.393 35 V N 2.439 122.126 119.914 -0.379 0.000 2.769 35 V HA 0.676 4.905 4.120 0.182 0.000 0.312 35 V C -1.663 174.161 176.094 -0.450 0.000 1.061 35 V CA -0.388 61.719 62.300 -0.322 0.000 0.931 35 V CB 1.389 33.118 31.823 -0.156 0.000 1.010 35 V HN 0.585 nan 8.190 nan 0.000 0.433 36 Y N 2.543 122.783 120.300 -0.099 0.000 2.393 36 Y HA 0.561 5.220 4.550 0.182 0.000 0.341 36 Y C -0.127 175.722 175.900 -0.085 0.000 0.988 36 Y CA -0.539 57.500 58.100 -0.102 0.000 1.078 36 Y CB 1.836 40.212 38.460 -0.139 0.000 1.203 36 Y HN 0.956 nan 8.280 nan 0.000 0.453 37 H N 3.890 122.980 119.070 0.033 0.000 2.640 37 H HA 0.476 5.141 4.556 0.181 0.000 0.297 37 H C -1.409 173.910 175.328 -0.016 0.000 1.073 37 H CA -0.248 55.794 56.048 -0.010 0.000 1.305 37 H CB 0.268 30.011 29.762 -0.031 0.000 1.404 37 H HN 0.581 nan 8.280 nan 0.000 0.459 38 L N 4.413 125.405 121.223 -0.385 0.000 2.322 38 L HA 0.355 4.804 4.340 0.182 0.000 0.279 38 L C 0.146 176.719 176.870 -0.496 0.000 1.036 38 L CA -0.581 54.034 54.840 -0.375 0.000 0.807 38 L CB 1.629 43.501 42.059 -0.312 0.000 1.226 38 L HN 0.664 nan 8.230 nan 0.000 0.433 39 E N 3.014 123.015 120.200 -0.331 0.000 2.114 39 E HA 0.425 4.884 4.350 0.182 0.000 0.266 39 E C -1.283 175.216 176.600 -0.169 0.000 0.896 39 E CA -0.705 55.557 56.400 -0.231 0.000 0.750 39 E CB 1.325 30.961 29.700 -0.106 0.000 1.121 39 E HN 0.376 nan 8.360 nan 0.000 0.413 40 I N 4.058 124.533 120.570 -0.158 0.000 2.321 40 I HA 0.149 4.428 4.170 0.182 0.000 0.291 40 I C -0.019 176.073 176.117 -0.042 0.000 0.998 40 I CA -0.542 60.673 61.300 -0.140 0.000 1.227 40 I CB 1.152 39.022 38.000 -0.217 0.000 1.368 40 I HN 0.366 nan 8.210 nan 0.000 0.466 41 N N 4.597 123.254 118.700 -0.072 0.000 2.414 41 N HA 0.149 4.998 4.740 0.182 0.000 0.256 41 N C 0.221 175.691 175.510 -0.067 0.000 1.029 41 N CA -0.274 52.725 53.050 -0.085 0.000 0.948 41 N CB 0.405 38.830 38.487 -0.104 0.000 1.102 41 N HN 0.616 nan 8.380 nan 0.000 0.496 42 H N 1.295 120.315 119.070 -0.083 0.000 2.672 42 H HA 0.434 5.099 4.556 0.183 0.000 0.277 42 H C -0.031 175.281 175.328 -0.026 0.000 1.074 42 H CA -0.516 55.488 56.048 -0.073 0.000 1.173 42 H CB 0.025 29.763 29.762 -0.041 0.000 1.558 42 H HN 0.387 nan 8.280 nan 0.000 0.539 43 N N 0.629 119.193 118.700 -0.226 0.000 2.713 43 N HA -0.195 4.654 4.740 0.182 0.000 0.251 43 N C 1.317 176.753 175.510 -0.123 0.000 1.117 43 N CA 1.497 54.456 53.050 -0.152 0.000 0.770 43 N CB -1.399 37.053 38.487 -0.058 0.000 1.137 43 N HN 0.941 nan 8.380 nan 0.000 0.566 44 G N -1.292 107.357 108.800 -0.251 0.000 2.176 44 G HA2 -0.334 3.735 3.960 0.182 0.000 0.253 44 G HA3 -0.334 3.735 3.960 0.182 0.000 0.253 44 G C 0.667 175.720 174.900 0.255 0.000 0.979 44 G CA 0.500 45.601 45.100 0.002 0.000 0.641 44 G HN 0.348 nan 8.290 nan 0.000 0.530 45 L N -0.374 121.050 121.223 0.335 0.000 2.591 45 L HA 0.489 4.939 4.340 0.182 0.000 0.228 45 L C 0.781 177.870 176.870 0.365 0.000 1.133 45 L CA 0.234 55.249 54.840 0.291 0.000 0.880 45 L CB 0.176 42.373 42.059 0.230 0.000 1.033 45 L HN 0.272 nan 8.230 nan 0.000 0.450 46 F N 1.782 121.873 119.950 0.235 0.000 2.313 46 F HA 0.330 4.966 4.527 0.181 0.000 0.369 46 F C 0.277 176.082 175.800 0.008 0.000 1.109 46 F CA -0.879 57.121 58.000 -0.000 0.000 1.132 46 F CB 0.182 38.950 39.000 -0.385 0.000 1.291 46 F HN -0.214 nan 8.300 nan 0.000 0.496 47 K N 7.001 127.242 120.400 -0.266 0.000 2.258 47 K HA 0.267 4.696 4.320 0.182 0.000 0.284 47 K C -1.164 175.198 176.600 -0.396 0.000 1.051 47 K CA -0.338 55.674 56.287 -0.458 0.000 0.923 47 K CB 1.236 33.311 32.500 -0.708 0.000 1.046 47 K HN 0.714 nan 8.250 nan 0.000 0.474 48 Y N -0.393 119.682 120.300 -0.374 0.000 2.581 48 Y HA 0.532 5.191 4.550 0.182 0.000 0.337 48 Y C -1.217 174.732 175.900 0.081 0.000 1.108 48 Y CA -1.307 56.806 58.100 0.022 0.000 1.033 48 Y CB 0.904 39.471 38.460 0.179 0.000 1.318 48 Y HN 0.310 nan 8.280 nan 0.000 0.459 49 L N 2.270 123.697 121.223 0.341 0.000 2.387 49 L HA 0.477 4.926 4.340 0.182 0.000 0.266 49 L C -0.210 176.716 176.870 0.094 0.000 1.059 49 L CA -1.156 53.697 54.840 0.022 0.000 0.801 49 L CB 1.158 43.125 42.059 -0.154 0.000 1.223 49 L HN 0.653 nan 8.230 nan 0.000 0.456 50 E N 0.695 120.949 120.200 0.090 0.000 2.415 50 E HA 0.304 4.763 4.350 0.182 0.000 0.263 50 E C 0.766 177.500 176.600 0.224 0.000 0.995 50 E CA 1.244 57.756 56.400 0.187 0.000 0.915 50 E CB 0.530 30.380 29.700 0.250 0.000 0.951 50 E HN 0.733 nan 8.360 nan 0.000 0.449 51 G N 2.457 111.275 108.800 0.030 0.000 2.175 51 G HA2 -0.302 3.767 3.960 0.182 0.000 0.244 51 G HA3 -0.302 3.767 3.960 0.182 0.000 0.244 51 G C 0.055 175.066 174.900 0.185 0.000 0.982 51 G CA 0.069 45.178 45.100 0.015 0.000 0.641 51 G HN 0.698 nan 8.290 nan 0.000 0.527 52 H N 1.285 120.449 119.070 0.157 0.000 2.671 52 H HA 0.473 5.137 4.556 0.181 0.000 0.372 52 H C 1.227 176.589 175.328 0.056 0.000 1.227 52 H CA 0.654 56.779 56.048 0.129 0.000 1.426 52 H CB 0.763 30.627 29.762 0.171 0.000 1.480 52 H HN 0.404 nan 8.280 nan 0.000 0.611 53 T N -0.780 113.892 114.554 0.196 0.000 2.948 53 T HA 0.547 5.006 4.350 0.182 0.000 0.285 53 T C -0.181 174.612 174.700 0.155 0.000 1.019 53 T CA -0.938 61.221 62.100 0.098 0.000 1.013 53 T CB 0.915 69.806 68.868 0.038 0.000 1.117 53 T HN 0.783 nan 8.240 nan 0.000 0.533 54 C N -0.644 118.739 119.300 0.138 0.000 2.898 54 C HA 0.960 5.529 4.460 0.182 0.000 0.304 54 C C 0.488 175.585 174.990 0.179 0.000 1.237 54 C CA -0.750 58.400 59.018 0.219 0.000 1.529 54 C CB 0.740 28.471 27.740 -0.014 0.000 2.021 54 C HN 1.294 nan 8.230 nan 0.000 0.474 55 G N 1.912 110.854 108.800 0.236 0.000 2.319 55 G HA2 0.609 4.678 3.960 0.182 0.000 0.308 55 G HA3 0.609 4.678 3.960 0.182 0.000 0.308 55 G C -0.709 174.254 174.900 0.105 0.000 1.117 55 G CA -0.523 44.648 45.100 0.118 0.000 0.903 55 G HN 0.876 nan 8.290 nan 0.000 0.436 56 I N 2.408 123.062 120.570 0.140 0.000 2.365 56 I HA 0.261 4.540 4.170 0.182 0.000 0.291 56 I C -0.063 176.101 176.117 0.078 0.000 1.004 56 I CA -0.449 60.918 61.300 0.112 0.000 1.311 56 I CB 1.643 39.733 38.000 0.152 0.000 1.401 56 I HN 0.255 nan 8.210 nan 0.000 0.491 57 I N 8.624 129.205 120.570 0.018 0.000 2.307 57 I HA 0.276 4.555 4.170 0.182 0.000 0.289 57 I C -2.243 173.709 176.117 -0.274 0.000 1.021 57 I CA -1.905 59.369 61.300 -0.044 0.000 1.224 57 I CB 0.710 38.692 38.000 -0.030 0.000 1.376 57 I HN 0.250 nan 8.210 nan 0.000 0.470 58 P HA 0.097 nan 4.420 nan 0.000 0.271 58 P C -0.939 175.786 177.300 -0.959 0.000 1.220 58 P CA 0.042 62.290 63.100 -1.421 0.000 0.768 58 P CB 0.109 31.119 31.700 -1.151 0.000 0.848 59 Y N -0.500 119.121 120.300 -1.133 0.000 3.689 59 Y HA -0.263 4.395 4.550 0.181 0.000 0.221 59 Y C 0.037 175.826 175.900 -0.184 0.000 1.247 59 Y CA 0.253 58.114 58.100 -0.399 0.000 1.671 59 Y CB -3.168 35.159 38.460 -0.222 0.000 1.521 59 Y HN 0.369 nan 8.280 nan 0.000 0.632 60 Y N 1.463 121.630 120.300 -0.221 0.000 2.402 60 Y HA 0.491 5.150 4.550 0.181 0.000 0.333 60 Y C 0.464 176.225 175.900 -0.232 0.000 1.076 60 Y CA 0.113 58.050 58.100 -0.273 0.000 1.299 60 Y CB 0.375 38.524 38.460 -0.518 0.000 1.197 60 Y HN 0.301 nan 8.280 nan 0.000 0.517 61 N N 3.507 121.872 118.700 -0.558 0.000 2.443 61 N HA 0.594 5.443 4.740 0.182 0.000 0.269 61 N C -0.190 175.010 175.510 -0.516 0.000 0.985 61 N CA -0.179 52.664 53.050 -0.344 0.000 0.921 61 N CB 0.910 39.288 38.487 -0.182 0.000 1.195 61 N HN 0.921 nan 8.380 nan 0.000 0.492 98 R N 0.018 120.554 120.500 0.060 0.000 2.483 98 R HA 0.816 5.265 4.340 0.182 0.000 0.303 98 R C -0.750 175.608 176.300 0.097 0.000 0.987 98 R CA 0.022 56.193 56.100 0.119 0.000 0.881 98 R CB 0.052 30.456 30.300 0.172 0.000 1.177 98 R HN 1.508 nan 8.270 nan 0.000 0.451 99 C N 2.595 121.973 119.300 0.131 0.000 2.356 99 C HA 0.809 5.378 4.460 0.182 0.000 0.324 99 C C 0.862 175.917 174.990 0.110 0.000 1.167 99 C CA -1.030 58.045 59.018 0.095 0.000 1.420 99 C CB 0.614 28.385 27.740 0.052 0.000 2.036 99 C HN 1.079 nan 8.230 nan 0.000 0.435 100 A N 3.654 126.502 122.820 0.047 0.000 2.371 100 A HA 0.788 5.217 4.320 0.182 0.000 0.257 100 A C -0.052 177.523 177.584 -0.015 0.000 1.089 100 A CA -0.068 51.982 52.037 0.022 0.000 0.794 100 A CB 0.445 19.439 19.000 -0.009 0.000 1.029 100 A HN 0.838 nan 8.150 nan 0.000 0.488 101 R N 0.616 121.104 120.500 -0.021 0.000 2.561 101 R HA 0.537 4.986 4.340 0.182 0.000 0.297 101 R C -1.090 175.007 176.300 -0.338 0.000 0.969 101 R CA -0.338 55.663 56.100 -0.166 0.000 0.879 101 R CB 1.438 31.684 30.300 -0.091 0.000 1.178 101 R HN 0.702 nan 8.270 nan 0.000 0.445 102 L N 3.952 124.891 121.223 -0.472 0.000 2.380 102 L HA 0.377 4.826 4.340 0.182 0.000 0.273 102 L C -0.688 175.733 176.870 -0.750 0.000 1.138 102 L CA 0.031 54.610 54.840 -0.434 0.000 0.832 102 L CB 0.335 42.196 42.059 -0.329 0.000 1.124 102 L HN 0.548 nan 8.230 nan 0.000 0.454 103 Y N 0.477 120.698 120.300 -0.133 0.000 2.433 103 Y HA 0.240 4.900 4.550 0.184 0.000 0.337 103 Y C 0.109 175.923 175.900 -0.145 0.000 1.026 103 Y CA -0.830 57.175 58.100 -0.158 0.000 1.037 103 Y CB 2.135 40.521 38.460 -0.123 0.000 1.245 103 Y HN 0.465 nan 8.280 nan 0.000 0.443 104 S N 4.030 119.722 115.700 -0.015 0.000 2.531 104 S HA 0.329 4.908 4.470 0.182 0.000 0.279 104 S C -0.022 174.534 174.600 -0.074 0.000 1.305 104 S CA -0.463 57.698 58.200 -0.065 0.000 1.058 104 S CB -0.012 63.116 63.200 -0.121 0.000 0.899 104 S HN 0.402 nan 8.310 nan 0.000 0.493 105 I N 3.146 123.650 120.570 -0.110 0.000 2.452 105 I HA 0.047 4.326 4.170 0.182 0.000 0.287 105 I C 1.161 177.180 176.117 -0.162 0.000 1.079 105 I CA -0.077 61.109 61.300 -0.190 0.000 1.387 105 I CB 0.801 38.583 38.000 -0.364 0.000 1.404 105 I HN 0.721 nan 8.210 nan 0.000 0.522 106 S N 2.604 118.222 115.700 -0.137 0.000 2.582 106 S HA 0.191 4.770 4.470 0.182 0.000 0.234 106 S C 0.407 174.918 174.600 -0.149 0.000 0.961 106 S CA -0.495 57.599 58.200 -0.175 0.000 0.953 106 S CB -0.221 62.901 63.200 -0.129 0.000 0.800 106 S HN 0.683 nan 8.310 nan 0.000 0.471 107 S N 0.060 115.730 115.700 -0.049 0.000 2.715 107 S HA 0.772 5.351 4.470 0.182 0.000 0.307 107 S C -0.321 174.385 174.600 0.177 0.000 1.119 107 S CA -0.698 57.538 58.200 0.060 0.000 0.937 107 S CB 1.466 64.729 63.200 0.104 0.000 1.150 107 S HN 0.092 nan 8.310 nan 0.000 0.521 108 S N 0.656 116.468 115.700 0.187 0.000 2.617 108 S HA 0.354 4.933 4.470 0.182 0.000 0.283 108 S C 1.039 175.715 174.600 0.126 0.000 1.189 108 S CA -0.647 57.648 58.200 0.158 0.000 1.036 108 S CB 0.962 64.227 63.200 0.108 0.000 1.014 108 S HN 0.789 nan 8.310 nan 0.000 0.522 109 N N 2.582 121.231 118.700 -0.085 0.000 2.364 109 N HA -0.101 4.748 4.740 0.182 0.000 0.183 109 N C 1.442 176.868 175.510 -0.140 0.000 1.022 109 N CA 1.133 53.980 53.050 -0.338 0.000 0.883 109 N CB -0.149 38.100 38.487 -0.395 0.000 0.965 109 N HN 0.709 nan 8.380 nan 0.000 0.438 110 N N -0.646 118.028 118.700 -0.043 0.000 2.457 110 N HA -0.078 4.771 4.740 0.182 0.000 0.180 110 N C 0.226 175.750 175.510 0.024 0.000 1.050 110 N CA 0.168 53.212 53.050 -0.010 0.000 0.906 110 N CB -0.064 38.427 38.487 0.006 0.000 0.968 110 N HN 0.257 nan 8.380 nan 0.000 0.445 111 M N 0.690 120.327 119.600 0.063 0.000 2.240 111 M HA 0.155 4.744 4.480 0.182 0.000 0.333 111 M C 1.924 178.278 176.300 0.091 0.000 1.110 111 M CA 0.292 55.643 55.300 0.085 0.000 1.173 111 M CB 0.867 33.544 32.600 0.127 0.000 1.458 111 M HN 0.251 nan 8.290 nan 0.000 0.458 112 E N 2.044 122.277 120.200 0.054 0.000 2.016 112 E HA -0.049 4.410 4.350 0.182 0.000 0.190 112 E C 0.420 177.033 176.600 0.022 0.000 0.985 112 E CA 1.216 57.621 56.400 0.009 0.000 0.802 112 E CB -0.365 29.318 29.700 -0.028 0.000 0.762 112 E HN 0.728 nan 8.360 nan 0.000 0.448 113 N N 0.214 118.947 118.700 0.056 0.000 2.498 113 N HA 0.436 5.285 4.740 0.182 0.000 0.287 113 N C 0.051 175.675 175.510 0.189 0.000 1.097 113 N CA -0.410 52.695 53.050 0.091 0.000 0.973 113 N CB 1.572 40.074 38.487 0.025 0.000 1.153 113 N HN 0.483 nan 8.380 nan 0.000 0.472 114 L N -0.368 120.985 121.223 0.216 0.000 2.456 114 L HA 0.729 5.179 4.340 0.182 0.000 0.257 114 L C 0.375 177.183 176.870 -0.104 0.000 1.162 114 L CA -0.356 54.485 54.840 0.002 0.000 0.808 114 L CB 1.039 42.907 42.059 -0.319 0.000 1.136 114 L HN 0.560 nan 8.230 nan 0.000 0.466 115 S N 0.625 116.231 115.700 -0.157 0.000 2.556 115 S HA 0.891 5.470 4.470 0.182 0.000 0.271 115 S C -1.107 173.385 174.600 -0.181 0.000 1.135 115 S CA -0.622 57.465 58.200 -0.189 0.000 0.858 115 S CB 1.711 64.876 63.200 -0.059 0.000 1.114 115 S HN 0.762 nan 8.310 nan 0.000 0.468 116 V N 1.012 120.799 119.914 -0.211 0.000 2.888 116 V HA 0.862 5.091 4.120 0.182 0.000 0.309 116 V C -0.328 175.737 176.094 -0.048 0.000 1.114 116 V CA -0.472 61.753 62.300 -0.126 0.000 0.940 116 V CB 2.040 33.744 31.823 -0.199 0.000 1.021 116 V HN 1.369 nan 8.190 nan 0.000 0.426 117 A N 5.139 127.995 122.820 0.060 0.000 2.273 117 A HA 0.881 5.310 4.320 0.182 0.000 0.315 117 A C -0.846 176.735 177.584 -0.005 0.000 1.256 117 A CA -0.293 51.786 52.037 0.070 0.000 0.851 117 A CB 0.250 19.352 19.000 0.170 0.000 1.172 117 A HN 0.724 nan 8.150 nan 0.000 0.508 118 I N 2.560 123.085 120.570 -0.076 0.000 2.382 118 I HA 0.260 4.539 4.170 0.182 0.000 0.286 118 I C 0.367 176.468 176.117 -0.027 0.000 1.002 118 I CA -0.372 60.861 61.300 -0.112 0.000 1.135 118 I CB 1.744 39.527 38.000 -0.361 0.000 1.288 118 I HN 0.623 nan 8.210 nan 0.000 0.448 119 K N 6.622 127.037 120.400 0.025 0.000 2.379 119 K HA 0.282 4.711 4.320 0.182 0.000 0.284 119 K C -0.525 176.028 176.600 -0.078 0.000 1.044 119 K CA -0.412 55.830 56.287 -0.074 0.000 0.974 119 K CB 0.611 33.037 32.500 -0.123 0.000 0.962 119 K HN 0.446 nan 8.250 nan 0.000 0.474 120 I N 6.004 126.522 120.570 -0.087 0.000 2.312 120 I HA 0.105 4.384 4.170 0.182 0.000 0.291 120 I C 0.405 176.532 176.117 0.017 0.000 1.031 120 I CA -0.334 61.002 61.300 0.059 0.000 1.293 120 I CB 0.557 38.634 38.000 0.128 0.000 1.403 120 I HN 0.531 nan 8.210 nan 0.000 0.484 121 H N 6.357 125.561 119.070 0.224 0.000 2.527 121 H HA 0.401 5.066 4.556 0.181 0.000 0.321 121 H C -0.231 175.218 175.328 0.201 0.000 1.087 121 H CA -0.347 55.822 56.048 0.202 0.000 1.337 121 H CB 1.707 31.598 29.762 0.214 0.000 1.440 121 H HN 0.406 nan 8.280 nan 0.000 0.490 122 K N 2.936 123.444 120.400 0.180 0.000 2.259 122 K HA 0.361 4.790 4.320 0.182 0.000 0.249 122 K C -1.112 175.548 176.600 0.100 0.000 0.942 122 K CA -0.869 55.394 56.287 -0.039 0.000 0.816 122 K CB 2.393 34.783 32.500 -0.183 0.000 1.155 122 K HN 0.533 nan 8.250 nan 0.000 0.428 123 Y N -1.166 119.091 120.300 -0.071 0.000 2.562 123 Y HA 0.614 5.275 4.550 0.185 0.000 0.345 123 Y C -0.824 175.043 175.900 -0.054 0.000 1.045 123 Y CA -1.209 56.871 58.100 -0.032 0.000 1.028 123 Y CB 1.398 39.862 38.460 0.007 0.000 1.297 123 Y HN 0.424 nan 8.280 nan 0.000 0.463 135 Y N -0.407 119.756 120.300 -0.230 0.000 2.634 135 Y HA 0.713 5.372 4.550 0.181 0.000 0.340 135 Y C 1.069 177.146 175.900 0.294 0.000 1.058 135 Y CA -0.845 57.283 58.100 0.046 0.000 1.081 135 Y CB 1.403 39.920 38.460 0.094 0.000 1.295 135 Y HN 0.567 nan 8.280 nan 0.000 0.487 136 G N -0.376 108.745 108.800 0.534 0.000 2.667 136 G HA2 -0.037 4.032 3.960 0.182 0.000 0.250 136 G HA3 -0.037 4.032 3.960 0.182 0.000 0.250 136 G C 0.109 175.269 174.900 0.433 0.000 1.212 136 G CA 0.053 45.421 45.100 0.447 0.000 0.874 136 G HN 0.783 nan 8.290 nan 0.000 0.561 137 Y N -0.093 120.365 120.300 0.264 0.000 2.114 137 Y HA -0.167 4.491 4.550 0.181 0.000 0.284 137 Y C 2.725 178.806 175.900 0.301 0.000 1.143 137 Y CA 1.947 60.212 58.100 0.274 0.000 1.135 137 Y CB -0.571 38.008 38.460 0.198 0.000 0.980 137 Y HN 0.434 nan 8.280 nan 0.000 0.499 138 C N -0.682 118.731 119.300 0.189 0.000 2.475 138 C HA -0.042 4.527 4.460 0.182 0.000 0.279 138 C C 2.931 178.012 174.990 0.153 0.000 1.322 138 C CA 1.472 60.558 59.018 0.113 0.000 1.734 138 C CB -1.449 26.446 27.740 0.259 0.000 2.005 138 C HN 0.678 nan 8.230 nan 0.000 0.495 139 S N 0.514 116.349 115.700 0.224 0.000 2.359 139 S HA -0.091 4.488 4.470 0.182 0.000 0.224 139 S C 1.956 176.576 174.600 0.033 0.000 1.035 139 S CA 1.697 60.013 58.200 0.192 0.000 1.018 139 S CB -0.767 62.646 63.200 0.355 0.000 0.876 139 S HN 0.828 nan 8.310 nan 0.000 0.448 140 G N 0.376 109.215 108.800 0.064 0.000 2.422 140 G HA2 -0.191 3.878 3.960 0.182 0.000 0.218 140 G HA3 -0.191 3.878 3.960 0.182 0.000 0.218 140 G C 1.223 176.085 174.900 -0.064 0.000 1.140 140 G CA 0.579 45.614 45.100 -0.108 0.000 0.775 140 G HN 0.514 nan 8.290 nan 0.000 0.545 141 F N 1.248 121.071 119.950 -0.212 0.000 2.186 141 F HA 0.077 4.713 4.527 0.181 0.000 0.299 141 F C 2.217 177.806 175.800 -0.351 0.000 1.090 141 F CA 0.851 58.570 58.000 -0.468 0.000 1.307 141 F CB -0.093 38.339 39.000 -0.946 0.000 1.019 141 F HN 0.106 nan 8.300 nan 0.000 0.489 142 I N -0.038 120.257 120.570 -0.458 0.000 2.500 142 I HA -0.187 4.092 4.170 0.182 0.000 0.252 142 I C 2.330 178.165 176.117 -0.471 0.000 1.142 142 I CA 0.628 61.612 61.300 -0.527 0.000 1.451 142 I CB -0.455 37.351 38.000 -0.324 0.000 1.093 142 I HN -0.090 nan 8.210 nan 0.000 0.430 143 K N 0.819 121.004 120.400 -0.359 0.000 2.026 143 K HA -0.117 4.312 4.320 0.182 0.000 0.208 143 K C 1.706 178.096 176.600 -0.350 0.000 1.048 143 K CA 1.329 57.406 56.287 -0.351 0.000 0.929 143 K CB -0.540 31.677 32.500 -0.472 0.000 0.713 143 K HN 0.322 nan 8.250 nan 0.000 0.439 144 N N 0.775 119.284 118.700 -0.319 0.000 2.459 144 N HA -0.056 4.793 4.740 0.182 0.000 0.181 144 N C 0.631 175.968 175.510 -0.288 0.000 1.046 144 N CA 0.167 53.077 53.050 -0.233 0.000 0.904 144 N CB -0.001 38.422 38.487 -0.106 0.000 0.964 144 N HN 0.156 nan 8.380 nan 0.000 0.444 145 L N 1.577 122.532 121.223 -0.445 0.000 2.559 145 L HA -0.060 4.389 4.340 0.182 0.000 0.282 145 L C 0.548 177.220 176.870 -0.331 0.000 1.232 145 L CA 0.803 55.366 54.840 -0.462 0.000 0.885 145 L CB 0.330 42.030 42.059 -0.598 0.000 1.131 145 L HN -0.044 nan 8.230 nan 0.000 0.498 146 K N 2.816 123.065 120.400 -0.252 0.000 2.295 146 K HA 0.476 4.905 4.320 0.182 0.000 0.239 146 K C -0.843 175.651 176.600 -0.177 0.000 0.991 146 K CA -1.133 55.041 56.287 -0.189 0.000 0.845 146 K CB 1.998 34.420 32.500 -0.130 0.000 1.197 146 K HN 0.223 nan 8.250 nan 0.000 0.441 147 I N 2.903 123.386 120.570 -0.146 0.000 2.618 147 I HA -0.107 4.172 4.170 0.182 0.000 0.284 147 I C 0.920 176.974 176.117 -0.104 0.000 1.146 147 I CA 0.984 62.209 61.300 -0.126 0.000 1.425 147 I CB -0.208 37.730 38.000 -0.103 0.000 1.383 147 I HN 0.676 nan 8.210 nan 0.000 0.562 148 N N 3.181 121.817 118.700 -0.105 0.000 2.758 148 N HA -0.186 4.663 4.740 0.182 0.000 0.248 148 N C -0.806 174.652 175.510 -0.087 0.000 1.076 148 N CA 0.219 53.214 53.050 -0.091 0.000 0.696 148 N CB -0.539 37.907 38.487 -0.070 0.000 0.979 148 N HN 0.585 nan 8.380 nan 0.000 0.550 149 D N 0.723 121.057 120.400 -0.109 0.000 2.225 149 D HA 0.235 4.984 4.640 0.182 0.000 0.249 149 D C -0.127 176.117 176.300 -0.093 0.000 1.052 149 D CA -0.027 53.919 54.000 -0.089 0.000 0.909 149 D CB 0.776 41.504 40.800 -0.120 0.000 1.186 149 D HN 0.062 nan 8.370 nan 0.000 0.431 150 D N 1.160 121.532 120.400 -0.047 0.000 2.425 150 D HA 0.197 4.946 4.640 0.182 0.000 0.247 150 D C -0.054 176.200 176.300 -0.076 0.000 1.147 150 D CA 0.343 54.277 54.000 -0.110 0.000 0.879 150 D CB 0.969 41.754 40.800 -0.025 0.000 1.179 150 D HN 0.263 nan 8.370 nan 0.000 0.456 151 I N 2.152 122.576 120.570 -0.244 0.000 2.647 151 I HA 0.278 4.557 4.170 0.182 0.000 0.295 151 I C -1.450 174.457 176.117 -0.350 0.000 1.078 151 I CA -0.846 60.382 61.300 -0.119 0.000 1.048 151 I CB 1.440 39.377 38.000 -0.104 0.000 1.239 151 I HN 0.174 nan 8.210 nan 0.000 0.421 152 Y N 6.816 127.072 120.300 -0.074 0.000 2.364 152 Y HA 0.561 5.219 4.550 0.181 0.000 0.340 152 Y C -0.703 175.092 175.900 -0.174 0.000 0.975 152 Y CA -0.783 57.209 58.100 -0.179 0.000 1.089 152 Y CB 1.521 39.784 38.460 -0.327 0.000 1.192 152 Y HN 0.207 nan 8.280 nan 0.000 0.454 153 L N 2.856 124.033 121.223 -0.076 0.000 2.333 153 L HA 0.619 5.068 4.340 0.182 0.000 0.269 153 L C 0.030 176.968 176.870 0.113 0.000 1.010 153 L CA -0.629 54.172 54.840 -0.064 0.000 0.818 153 L CB 2.113 43.987 42.059 -0.309 0.000 1.306 153 L HN 0.753 nan 8.230 nan 0.000 0.430 154 T N -1.510 113.199 114.554 0.260 0.000 2.841 154 T HA 0.661 5.120 4.350 0.182 0.000 0.283 154 T C 0.678 175.591 174.700 0.355 0.000 1.000 154 T CA 0.042 62.361 62.100 0.367 0.000 0.977 154 T CB 1.958 71.044 68.868 0.364 0.000 0.979 154 T HN 0.974 nan 8.240 nan 0.000 0.446 155 G N 2.366 111.250 108.800 0.139 0.000 2.627 155 G HA2 0.142 4.211 3.960 0.182 0.000 0.400 155 G HA3 0.142 4.211 3.960 0.182 0.000 0.400 155 G C 0.342 174.936 174.900 -0.509 0.000 1.334 155 G CA 0.705 45.626 45.100 -0.299 0.000 0.960 155 G HN 2.232 nan 8.290 nan 0.000 0.533 156 A N -1.636 120.748 122.820 -0.728 0.000 3.068 156 A HA 0.542 4.971 4.320 0.182 0.000 0.269 156 A C -0.214 176.913 177.584 -0.762 0.000 1.259 156 A CA -0.072 51.615 52.037 -0.583 0.000 0.938 156 A CB -0.113 18.594 19.000 -0.488 0.000 1.433 156 A HN 0.857 nan 8.150 nan 0.000 0.664 157 H N 0.791 119.696 119.070 -0.275 0.000 2.615 157 H HA 0.590 5.256 4.556 0.183 0.000 0.363 157 H C 0.967 176.157 175.328 -0.228 0.000 1.148 157 H CA 1.113 57.017 56.048 -0.240 0.000 1.401 157 H CB 1.310 31.013 29.762 -0.099 0.000 1.461 157 H HN 1.625 nan 8.280 nan 0.000 0.588 158 G N 0.556 109.294 108.800 -0.102 0.000 2.619 158 G HA2 -0.172 3.897 3.960 0.182 0.000 0.686 158 G HA3 -0.172 3.897 3.960 0.182 0.000 0.686 158 G C -1.279 173.565 174.900 -0.093 0.000 1.256 158 G CA -0.727 44.403 45.100 0.050 0.000 0.826 158 G HN 0.609 nan 8.290 nan 0.000 0.619 159 Y N -0.815 119.709 120.300 0.373 0.000 2.712 159 Y HA 0.397 5.055 4.550 0.180 0.000 0.250 159 Y C 0.705 176.830 175.900 0.376 0.000 1.101 159 Y CA -0.640 57.665 58.100 0.341 0.000 1.118 159 Y CB 0.698 39.311 38.460 0.256 0.000 1.203 159 Y HN 0.497 nan 8.280 nan 0.000 0.587 160 F N 2.556 122.707 119.950 0.334 0.000 2.660 160 F HA 0.377 5.014 4.527 0.183 0.000 0.342 160 F C -0.067 175.935 175.800 0.336 0.000 1.195 160 F CA -0.508 57.702 58.000 0.349 0.000 1.300 160 F CB -0.403 38.782 39.000 0.307 0.000 1.616 160 F HN 0.054 nan 8.300 nan 0.000 0.592 161 N N 1.890 120.673 118.700 0.138 0.000 2.432 161 N HA 0.419 5.268 4.740 0.182 0.000 0.292 161 N C -0.661 174.745 175.510 -0.173 0.000 1.193 161 N CA -0.655 52.408 53.050 0.023 0.000 0.878 161 N CB 1.990 40.463 38.487 -0.024 0.000 1.252 161 N HN 0.175 nan 8.380 nan 0.000 0.520 162 L N 1.581 122.615 121.223 -0.314 0.000 2.426 162 L HA 0.281 4.730 4.340 0.182 0.000 0.271 162 L C -1.696 175.114 176.870 -0.100 0.000 1.169 162 L CA -1.334 53.316 54.840 -0.317 0.000 0.836 162 L CB -0.154 41.634 42.059 -0.451 0.000 1.112 162 L HN 0.269 nan 8.230 nan 0.000 0.465 163 P HA 0.141 nan 4.420 nan 0.000 0.274 163 P C 0.100 177.401 177.300 0.002 0.000 1.260 163 P CA -0.524 62.587 63.100 0.018 0.000 0.793 163 P CB 0.462 32.190 31.700 0.048 0.000 1.048 164 N N 0.681 119.385 118.700 0.006 0.000 2.084 164 N HA -0.124 4.725 4.740 0.182 0.000 0.190 164 N C 0.248 175.756 175.510 -0.002 0.000 1.030 164 N CA 1.395 54.445 53.050 0.000 0.000 0.849 164 N CB -0.823 37.666 38.487 0.003 0.000 1.012 164 N HN 0.580 nan 8.380 nan 0.000 0.423 165 D N 0.452 120.852 120.400 -0.001 0.000 2.845 165 D HA 0.346 5.096 4.640 0.182 0.000 0.235 165 D C 0.709 177.014 176.300 0.009 0.000 1.158 165 D CA -0.352 53.647 54.000 -0.001 0.000 0.990 165 D CB 0.084 40.879 40.800 -0.008 0.000 1.094 165 D HN 0.149 nan 8.370 nan 0.000 0.486 166 A N 0.961 123.787 122.820 0.010 0.000 1.858 166 A HA 0.189 4.618 4.320 0.182 0.000 0.215 166 A C 2.472 180.090 177.584 0.055 0.000 1.320 166 A CA 1.537 53.588 52.037 0.023 0.000 0.601 166 A CB -1.048 17.927 19.000 -0.042 0.000 0.976 166 A HN 0.495 nan 8.150 nan 0.000 0.470 167 I N -0.880 119.699 120.570 0.014 0.000 2.761 167 I HA 0.193 4.472 4.170 0.182 0.000 0.261 167 I C 2.707 178.881 176.117 0.094 0.000 1.198 167 I CA 2.247 63.590 61.300 0.072 0.000 1.482 167 I CB -2.154 35.844 38.000 -0.004 0.000 1.100 167 I HN 0.660 nan 8.210 nan 0.000 0.445 168 Q N -0.022 119.807 119.800 0.048 0.000 2.083 168 Q HA -0.106 4.343 4.340 0.182 0.000 0.198 168 Q C 2.187 178.202 176.000 0.025 0.000 0.969 168 Q CA 1.471 57.292 55.803 0.030 0.000 0.838 168 Q CB -0.521 28.226 28.738 0.014 0.000 0.900 168 Q HN 0.756 nan 8.270 nan 0.000 0.436 169 K N 0.464 120.880 120.400 0.027 0.000 2.374 169 K HA 0.092 4.521 4.320 0.182 0.000 0.196 169 K C -0.411 176.189 176.600 -0.000 0.000 1.023 169 K CA 0.062 56.351 56.287 0.003 0.000 1.103 169 K CB 0.534 33.027 32.500 -0.012 0.000 0.848 169 K HN 0.603 nan 8.250 nan 0.000 0.528 170 N N 2.193 120.921 118.700 0.047 0.000 2.696 170 N HA -0.118 4.731 4.740 0.182 0.000 0.256 170 N C -0.821 174.683 175.510 -0.009 0.000 1.031 170 N CA 0.973 54.023 53.050 -0.001 0.000 0.730 170 N CB -1.588 36.816 38.487 -0.139 0.000 0.894 170 N HN 0.137 nan 8.380 nan 0.000 0.544 171 T N 0.699 115.295 114.554 0.069 0.000 2.907 171 T HA 0.228 4.687 4.350 0.182 0.000 0.298 171 T C 0.777 175.282 174.700 -0.325 0.000 1.017 171 T CA -0.411 61.570 62.100 -0.199 0.000 1.118 171 T CB 1.044 69.680 68.868 -0.387 0.000 0.948 171 T HN 0.161 nan 8.240 nan 0.000 0.531 172 N N 1.198 119.662 118.700 -0.393 0.000 2.498 172 N HA 0.584 5.433 4.740 0.182 0.000 0.287 172 N C -1.023 174.140 175.510 -0.577 0.000 1.097 172 N CA -0.363 52.497 53.050 -0.316 0.000 0.973 172 N CB 0.477 38.871 38.487 -0.155 0.000 1.153 172 N HN 0.468 nan 8.380 nan 0.000 0.472 173 F N 0.541 120.363 119.950 -0.215 0.000 2.579 173 F HA 0.602 5.237 4.527 0.180 0.000 0.324 173 F C -0.129 175.388 175.800 -0.472 0.000 1.058 173 F CA -1.169 56.585 58.000 -0.410 0.000 0.944 173 F CB 1.527 40.040 39.000 -0.812 0.000 1.245 173 F HN 0.218 nan 8.300 nan 0.000 0.477 174 I N 1.746 122.197 120.570 -0.199 0.000 2.512 174 I HA 0.498 4.778 4.170 0.182 0.000 0.287 174 I C -2.067 174.041 176.117 -0.015 0.000 1.069 174 I CA -0.624 60.620 61.300 -0.095 0.000 1.056 174 I CB 0.937 39.004 38.000 0.112 0.000 1.229 174 I HN 0.433 nan 8.210 nan 0.000 0.429 175 F N 7.845 127.818 119.950 0.038 0.000 2.427 175 F HA 0.584 5.219 4.527 0.180 0.000 0.348 175 F C -0.285 175.484 175.800 -0.052 0.000 1.125 175 F CA -0.876 56.915 58.000 -0.349 0.000 0.989 175 F CB 1.439 39.867 39.000 -0.953 0.000 1.165 175 F HN 0.228 nan 8.300 nan 0.000 0.442 176 I N 3.590 124.382 120.570 0.371 0.000 2.354 176 I HA 0.744 5.024 4.170 0.182 0.000 0.292 176 I C -0.340 176.108 176.117 0.552 0.000 0.989 176 I CA -0.650 60.921 61.300 0.453 0.000 1.188 176 I CB 1.672 39.904 38.000 0.386 0.000 1.342 176 I HN 0.609 nan 8.210 nan 0.000 0.457 177 A N 3.752 126.868 122.820 0.493 0.000 2.486 177 A HA 0.827 5.256 4.320 0.182 0.000 0.300 177 A C -0.439 177.424 177.584 0.465 0.000 1.048 177 A CA -0.595 51.731 52.037 0.482 0.000 0.696 177 A CB 1.799 21.072 19.000 0.455 0.000 1.278 177 A HN 0.689 nan 8.150 nan 0.000 0.405 178 T N -0.208 114.547 114.554 0.335 0.000 2.792 178 T HA 0.653 5.112 4.350 0.182 0.000 0.280 178 T C 0.998 175.899 174.700 0.336 0.000 0.990 178 T CA 0.495 62.786 62.100 0.319 0.000 0.960 178 T CB 1.110 70.134 68.868 0.260 0.000 0.939 178 T HN 2.598 nan 8.240 nan 0.000 0.439 179 G N 3.748 112.812 108.800 0.442 0.000 2.793 179 G HA2 -0.429 3.640 3.960 0.182 0.000 0.334 179 G HA3 -0.429 3.640 3.960 0.182 0.000 0.334 179 G C 1.220 176.346 174.900 0.377 0.000 1.186 179 G CA 1.472 46.794 45.100 0.369 0.000 0.960 179 G HN 1.845 nan 8.290 nan 0.000 0.562 180 T N -0.026 114.674 114.554 0.244 0.000 3.160 180 T HA 0.376 4.835 4.350 0.182 0.000 0.257 180 T C 2.172 176.971 174.700 0.164 0.000 1.147 180 T CA 1.281 63.511 62.100 0.216 0.000 1.064 180 T CB 0.025 69.045 68.868 0.253 0.000 0.949 180 T HN 1.496 nan 8.240 nan 0.000 0.526 181 G N 2.401 111.278 108.800 0.129 0.000 2.509 181 G HA2 0.017 4.086 3.960 0.182 0.000 0.218 181 G HA3 0.017 4.086 3.960 0.182 0.000 0.218 181 G C 1.261 176.042 174.900 -0.199 0.000 1.124 181 G CA 0.737 45.834 45.100 -0.005 0.000 0.776 181 G HN 0.704 nan 8.290 nan 0.000 0.547 182 I N -0.637 119.841 120.570 -0.154 0.000 2.830 182 I HA 0.098 4.377 4.170 0.182 0.000 0.263 182 I C 2.434 178.378 176.117 -0.288 0.000 1.230 182 I CA 0.584 61.751 61.300 -0.222 0.000 1.480 182 I CB -0.635 37.167 38.000 -0.330 0.000 1.095 182 I HN -0.100 nan 8.210 nan 0.000 0.455 183 S N 1.750 117.329 115.700 -0.201 0.000 2.372 183 S HA -0.106 4.473 4.470 0.182 0.000 0.227 183 S C -0.208 174.146 174.600 -0.410 0.000 1.044 183 S CA 2.215 60.297 58.200 -0.196 0.000 1.050 183 S CB -1.220 61.949 63.200 -0.052 0.000 0.901 183 S HN 0.435 nan 8.310 nan 0.000 0.447 184 P HA 0.011 nan 4.420 nan 0.000 0.222 184 P C 0.629 177.158 177.300 -1.286 0.000 1.153 184 P CA 0.910 63.497 63.100 -0.856 0.000 0.798 184 P CB -0.135 31.146 31.700 -0.699 0.000 0.796 185 Y N -1.335 118.442 120.300 -0.873 0.000 2.395 185 Y HA -0.038 4.619 4.550 0.179 0.000 0.293 185 Y C 2.209 177.743 175.900 -0.611 0.000 1.123 185 Y CA -0.290 57.237 58.100 -0.954 0.000 1.227 185 Y CB -0.503 37.492 38.460 -0.776 0.000 1.012 185 Y HN -0.144 nan 8.280 nan 0.000 0.552 186 I N 0.113 120.461 120.570 -0.371 0.000 2.252 186 I HA -0.254 4.025 4.170 0.182 0.000 0.245 186 I C 2.603 178.534 176.117 -0.310 0.000 1.102 186 I CA 1.682 62.779 61.300 -0.338 0.000 1.385 186 I CB -1.293 36.377 38.000 -0.549 0.000 1.064 186 I HN 0.246 nan 8.210 nan 0.000 0.414 187 S N 0.633 116.113 115.700 -0.366 0.000 2.402 187 S HA -0.122 4.457 4.470 0.182 0.000 0.229 187 S C 2.160 176.689 174.600 -0.118 0.000 1.021 187 S CA 0.875 58.936 58.200 -0.232 0.000 0.974 187 S CB -1.010 62.049 63.200 -0.235 0.000 0.800 187 S HN 0.426 nan 8.310 nan 0.000 0.484 188 F N 1.306 121.075 119.950 -0.300 0.000 2.146 188 F HA 0.110 4.745 4.527 0.180 0.000 0.298 188 F C 2.271 177.850 175.800 -0.367 0.000 1.096 188 F CA 0.574 58.337 58.000 -0.393 0.000 1.275 188 F CB -0.243 38.391 39.000 -0.609 0.000 1.008 188 F HN 0.181 nan 8.300 nan 0.000 0.480 189 L N -0.018 121.114 121.223 -0.151 0.000 2.217 189 L HA -0.151 4.298 4.340 0.182 0.000 0.211 189 L C 2.122 178.903 176.870 -0.148 0.000 1.107 189 L CA 1.117 55.787 54.840 -0.283 0.000 0.783 189 L CB -0.468 41.252 42.059 -0.566 0.000 0.919 189 L HN 0.059 nan 8.230 nan 0.000 0.442 190 K N -0.003 120.402 120.400 0.008 0.000 2.155 190 K HA -0.171 4.258 4.320 0.182 0.000 0.203 190 K C 2.146 178.840 176.600 0.156 0.000 1.052 190 K CA 0.970 57.380 56.287 0.204 0.000 0.948 190 K CB 0.069 32.654 32.500 0.141 0.000 0.728 190 K HN 0.167 nan 8.250 nan 0.000 0.448 191 K N 1.027 121.442 120.400 0.025 0.000 2.044 191 K HA -0.015 4.414 4.320 0.182 0.000 0.204 191 K C 2.018 178.546 176.600 -0.121 0.000 1.045 191 K CA 0.628 56.899 56.287 -0.028 0.000 0.951 191 K CB 0.087 32.554 32.500 -0.055 0.000 0.738 191 K HN 0.006 nan 8.250 nan 0.000 0.443 192 L N 0.041 121.084 121.223 -0.299 0.000 2.056 192 L HA -0.109 4.340 4.340 0.182 0.000 0.207 192 L C 1.805 178.354 176.870 -0.537 0.000 1.078 192 L CA 1.155 55.620 54.840 -0.624 0.000 0.749 192 L CB -0.186 41.185 42.059 -1.147 0.000 0.901 192 L HN 0.123 nan 8.230 nan 0.000 0.433 193 F N -0.411 119.450 119.950 -0.148 0.000 2.727 193 F HA 0.369 5.004 4.527 0.181 0.000 0.302 193 F C 1.360 177.270 175.800 0.182 0.000 1.097 193 F CA 0.030 58.012 58.000 -0.031 0.000 1.330 193 F CB -0.296 38.641 39.000 -0.106 0.000 1.084 193 F HN 0.010 nan 8.300 nan 0.000 0.578 194 A N 0.420 123.406 122.820 0.278 0.000 2.416 194 A HA -0.324 4.105 4.320 0.182 0.000 0.293 194 A C -0.005 177.788 177.584 0.348 0.000 1.452 194 A CA 0.147 52.336 52.037 0.252 0.000 0.738 194 A CB -2.872 16.229 19.000 0.169 0.000 1.123 194 A HN 0.447 nan 8.150 nan 0.000 0.389 195 Y N 0.692 121.170 120.300 0.297 0.000 2.425 195 Y HA 0.472 5.131 4.550 0.183 0.000 0.331 195 Y C 0.356 176.319 175.900 0.105 0.000 1.157 195 Y CA 0.634 58.903 58.100 0.280 0.000 1.372 195 Y CB 0.743 39.433 38.460 0.384 0.000 1.253 195 Y HN 0.586 nan 8.280 nan 0.000 0.536 196 D N 4.951 125.016 120.400 -0.557 0.000 2.890 196 D HA 0.151 4.901 4.640 0.182 0.000 0.233 196 D C 0.169 175.989 176.300 -0.799 0.000 1.306 196 D CA -0.569 53.124 54.000 -0.513 0.000 0.929 196 D CB 1.598 42.249 40.800 -0.248 0.000 1.512 196 D HN 0.672 nan 8.370 nan 0.000 0.568 197 K N 2.205 122.198 120.400 -0.678 0.000 2.147 197 K HA -0.025 4.404 4.320 0.182 0.000 0.205 197 K C 0.633 177.022 176.600 -0.353 0.000 1.049 197 K CA 0.907 56.889 56.287 -0.508 0.000 0.936 197 K CB 0.243 32.610 32.500 -0.222 0.000 0.722 197 K HN 0.331 nan 8.250 nan 0.000 0.446 198 N N 0.436 118.964 118.700 -0.287 0.000 2.236 198 N HA -0.010 4.839 4.740 0.182 0.000 0.196 198 N C -0.264 175.058 175.510 -0.313 0.000 1.114 198 N CA 0.264 53.186 53.050 -0.214 0.000 0.859 198 N CB 0.612 39.029 38.487 -0.117 0.000 0.982 198 N HN 0.075 nan 8.380 nan 0.000 0.493 199 N N 0.700 119.130 118.700 -0.450 0.000 2.672 199 N HA 0.249 5.098 4.740 0.182 0.000 0.295 199 N C 0.671 175.786 175.510 -0.659 0.000 1.924 199 N CA -0.033 52.630 53.050 -0.646 0.000 0.851 199 N CB 0.731 39.019 38.487 -0.330 0.000 1.281 199 N HN 0.067 nan 8.380 nan 0.000 0.494 200 L N -0.132 120.646 121.223 -0.740 0.000 2.395 200 L HA -0.025 4.424 4.340 0.182 0.000 0.218 200 L C 1.539 178.338 176.870 -0.118 0.000 1.130 200 L CA 0.961 55.548 54.840 -0.421 0.000 0.826 200 L CB -0.228 41.572 42.059 -0.432 0.000 0.941 200 L HN 0.380 nan 8.230 nan 0.000 0.451 201 Y N -2.580 117.744 120.300 0.040 0.000 2.448 201 Y HA 0.191 4.851 4.550 0.182 0.000 0.289 201 Y C 1.232 177.167 175.900 0.058 0.000 1.114 201 Y CA -0.671 57.461 58.100 0.052 0.000 1.235 201 Y CB -0.610 37.862 38.460 0.021 0.000 1.045 201 Y HN 0.014 nan 8.280 nan 0.000 0.554 202 N N 1.435 120.219 118.700 0.139 0.000 2.493 202 N HA 0.139 4.988 4.740 0.182 0.000 0.275 202 N C 0.809 176.398 175.510 0.132 0.000 1.186 202 N CA -0.256 52.883 53.050 0.149 0.000 0.978 202 N CB 1.457 40.025 38.487 0.135 0.000 1.184 202 N HN 0.139 nan 8.380 nan 0.000 0.487 203 R N 1.380 121.965 120.500 0.143 0.000 2.089 203 R HA -0.053 4.396 4.340 0.182 0.000 0.222 203 R C -0.046 176.376 176.300 0.203 0.000 1.151 203 R CA 1.545 57.755 56.100 0.182 0.000 0.908 203 R CB -0.523 29.872 30.300 0.158 0.000 0.813 203 R HN 0.716 nan 8.270 nan 0.000 0.440 204 N N -1.578 117.214 118.700 0.153 0.000 2.693 204 N HA -0.204 4.645 4.740 0.182 0.000 0.249 204 N C -1.267 174.337 175.510 0.157 0.000 1.119 204 N CA 1.210 54.340 53.050 0.134 0.000 0.717 204 N CB -1.140 37.411 38.487 0.106 0.000 1.071 204 N HN 0.326 nan 8.380 nan 0.000 0.555 208 T N 0.900 115.015 114.554 -0.731 0.000 3.262 208 T HA 0.424 4.883 4.350 0.182 0.000 0.300 208 T C 0.647 175.000 174.700 -0.579 0.000 0.959 208 T CA 0.143 61.949 62.100 -0.489 0.000 0.936 208 T CB 0.135 68.892 68.868 -0.185 0.000 1.169 208 T HN 0.919 nan 8.240 nan 0.000 0.532 209 G N 0.611 108.712 108.800 -1.164 0.000 2.651 209 G HA2 0.452 4.521 3.960 0.182 0.000 0.260 209 G HA3 0.452 4.521 3.960 0.182 0.000 0.260 209 G C -1.306 173.503 174.900 -0.151 0.000 1.216 209 G CA -0.583 44.190 45.100 -0.546 0.000 0.913 209 G HN 0.369 nan 8.290 nan 0.000 0.535 210 Y N -0.434 119.797 120.300 -0.115 0.000 2.341 210 Y HA 0.615 5.274 4.550 0.181 0.000 0.337 210 Y C -0.112 175.770 175.900 -0.031 0.000 1.014 210 Y CA -0.833 57.227 58.100 -0.066 0.000 1.111 210 Y CB 1.275 39.638 38.460 -0.162 0.000 1.194 210 Y HN 0.275 nan 8.280 nan 0.000 0.462 211 I N 5.108 125.384 120.570 -0.490 0.000 2.436 211 I HA 0.324 4.603 4.170 0.182 0.000 0.289 211 I C -0.781 175.022 176.117 -0.522 0.000 1.010 211 I CA -0.459 60.625 61.300 -0.359 0.000 1.098 211 I CB 2.062 39.978 38.000 -0.139 0.000 1.266 211 I HN 0.547 nan 8.210 nan 0.000 0.434 212 T N 7.004 121.344 114.554 -0.357 0.000 2.772 212 T HA 0.595 5.054 4.350 0.182 0.000 0.288 212 T C -0.192 174.386 174.700 -0.204 0.000 0.994 212 T CA -0.301 61.638 62.100 -0.268 0.000 0.951 212 T CB 0.805 69.624 68.868 -0.081 0.000 0.933 212 T HN 0.247 nan 8.240 nan 0.000 0.447 213 I N 3.592 124.010 120.570 -0.254 0.000 2.362 213 I HA 0.350 4.629 4.170 0.182 0.000 0.289 213 I C -0.978 175.023 176.117 -0.193 0.000 0.994 213 I CA -0.972 60.258 61.300 -0.118 0.000 1.158 213 I CB 1.130 39.089 38.000 -0.069 0.000 1.315 213 I HN 0.608 nan 8.210 nan 0.000 0.451 214 Y N 6.383 126.770 120.300 0.144 0.000 2.369 214 Y HA 0.369 5.030 4.550 0.185 0.000 0.337 214 Y C -0.531 175.504 175.900 0.224 0.000 0.961 214 Y CA -0.553 57.646 58.100 0.165 0.000 1.186 214 Y CB 0.828 39.392 38.460 0.174 0.000 1.139 214 Y HN 0.384 nan 8.280 nan 0.000 0.494 215 Y N 2.395 122.766 120.300 0.117 0.000 2.350 215 Y HA 0.718 5.376 4.550 0.179 0.000 0.338 215 Y C -0.250 175.734 175.900 0.141 0.000 0.961 215 Y CA -2.148 56.038 58.100 0.144 0.000 1.100 215 Y CB 1.851 40.382 38.460 0.119 0.000 1.179 215 Y HN 0.649 nan 8.280 nan 0.000 0.454 216 G N 5.620 114.509 108.800 0.148 0.000 2.468 216 G HA2 0.574 4.643 3.960 0.182 0.000 0.315 216 G HA3 0.574 4.643 3.960 0.182 0.000 0.315 216 G C -1.285 173.543 174.900 -0.121 0.000 1.203 216 G CA -0.404 44.693 45.100 -0.006 0.000 0.962 216 G HN 0.739 nan 8.290 nan 0.000 0.476 217 V N 0.853 120.696 119.914 -0.118 0.000 3.156 217 V HA 0.546 4.775 4.120 0.182 0.000 0.311 217 V C 0.938 177.201 176.094 0.281 0.000 1.208 217 V CA -1.083 61.237 62.300 0.033 0.000 1.063 217 V CB 0.999 32.772 31.823 -0.084 0.000 1.098 217 V HN 0.553 nan 8.190 nan 0.000 0.452 218 Y N 2.060 122.453 120.300 0.154 0.000 2.084 218 Y HA 0.080 4.738 4.550 0.180 0.000 0.279 218 Y C 1.166 177.165 175.900 0.166 0.000 1.119 218 Y CA 2.332 60.533 58.100 0.169 0.000 1.101 218 Y CB 0.089 38.593 38.460 0.073 0.000 0.989 218 Y HN 1.018 nan 8.280 nan 0.000 0.484 219 N N -1.589 117.147 118.700 0.059 0.000 3.343 219 N HA 0.152 5.001 4.740 0.182 0.000 0.330 219 N C 0.464 175.699 175.510 -0.458 0.000 1.560 219 N CA -0.210 52.605 53.050 -0.392 0.000 0.752 219 N CB 0.223 38.462 38.487 -0.414 0.000 1.863 219 N HN -0.002 nan 8.380 nan 0.000 0.636 220 E N -0.441 119.335 120.200 -0.707 0.000 2.085 220 E HA -0.131 4.328 4.350 0.182 0.000 0.194 220 E C 0.221 176.733 176.600 -0.148 0.000 0.994 220 E CA 1.694 57.854 56.400 -0.399 0.000 0.801 220 E CB -0.214 29.280 29.700 -0.342 0.000 0.743 220 E HN 0.555 nan 8.360 nan 0.000 0.453 221 D N -0.963 119.358 120.400 -0.132 0.000 2.348 221 D HA -0.014 4.735 4.640 0.182 0.000 0.216 221 D C 1.013 177.298 176.300 -0.026 0.000 0.970 221 D CA 0.527 54.486 54.000 -0.069 0.000 0.889 221 D CB 0.099 40.854 40.800 -0.075 0.000 0.912 221 D HN -0.021 nan 8.370 nan 0.000 0.524 222 S N -0.299 115.408 115.700 0.012 0.000 2.575 222 S HA 0.189 4.769 4.470 0.182 0.000 0.215 222 S C 0.844 175.503 174.600 0.098 0.000 0.966 222 S CA -0.298 57.935 58.200 0.055 0.000 0.911 222 S CB 0.371 63.640 63.200 0.114 0.000 0.780 222 S HN 0.212 nan 8.310 nan 0.000 0.514 223 I N 3.405 124.046 120.570 0.118 0.000 2.483 223 I HA 0.065 4.345 4.170 0.182 0.000 0.291 223 I C -0.234 176.034 176.117 0.252 0.000 1.112 223 I CA 0.028 61.480 61.300 0.254 0.000 1.350 223 I CB 0.153 38.282 38.000 0.216 0.000 1.419 223 I HN 0.048 nan 8.210 nan 0.000 0.523 224 L N 7.413 128.840 121.223 0.340 0.000 2.371 224 L HA 0.217 4.666 4.340 0.182 0.000 0.272 224 L C -0.188 176.776 176.870 0.157 0.000 1.124 224 L CA -0.744 54.160 54.840 0.107 0.000 0.816 224 L CB -0.107 41.987 42.059 0.058 0.000 1.129 224 L HN 0.525 nan 8.230 nan 0.000 0.448 225 Y N 0.862 121.200 120.300 0.064 0.000 3.234 225 Y HA -0.251 4.407 4.550 0.180 0.000 0.207 225 Y C 1.124 177.068 175.900 0.073 0.000 1.316 225 Y CA 0.272 58.381 58.100 0.016 0.000 1.309 225 Y CB -1.332 37.116 38.460 -0.021 0.000 1.408 225 Y HN 0.519 nan 8.280 nan 0.000 0.544 226 L N 0.198 121.516 121.223 0.158 0.000 2.046 226 L HA -0.231 4.218 4.340 0.182 0.000 0.208 226 L C 1.698 178.645 176.870 0.128 0.000 1.077 226 L CA 2.295 57.226 54.840 0.152 0.000 0.747 226 L CB -0.178 41.928 42.059 0.079 0.000 0.896 226 L HN 0.503 nan 8.230 nan 0.000 0.432 227 N N 0.419 119.170 118.700 0.085 0.000 2.120 227 N HA -0.221 4.628 4.740 0.182 0.000 0.188 227 N C 1.681 177.227 175.510 0.060 0.000 1.024 227 N CA 1.391 54.479 53.050 0.062 0.000 0.852 227 N CB -0.192 38.313 38.487 0.029 0.000 1.003 227 N HN 0.390 nan 8.380 nan 0.000 0.424 228 E N 0.779 121.004 120.200 0.043 0.000 2.047 228 E HA 0.030 4.489 4.350 0.182 0.000 0.191 228 E C 2.179 178.806 176.600 0.045 0.000 0.987 228 E CA 0.461 56.806 56.400 -0.092 0.000 0.799 228 E CB -0.273 29.340 29.700 -0.145 0.000 0.752 228 E HN 0.272 nan 8.360 nan 0.000 0.449 229 L N 0.582 121.929 121.223 0.207 0.000 2.093 229 L HA -0.168 4.281 4.340 0.182 0.000 0.208 229 L C 2.258 179.276 176.870 0.248 0.000 1.085 229 L CA 1.195 56.215 54.840 0.300 0.000 0.755 229 L CB -0.332 41.945 42.059 0.363 0.000 0.904 229 L HN 0.173 nan 8.230 nan 0.000 0.435 230 E N -0.693 119.622 120.200 0.192 0.000 2.077 230 E HA -0.279 4.180 4.350 0.182 0.000 0.193 230 E C 2.011 178.674 176.600 0.106 0.000 0.989 230 E CA 1.565 58.052 56.400 0.145 0.000 0.800 230 E CB -0.156 29.613 29.700 0.114 0.000 0.746 230 E HN 0.441 nan 8.360 nan 0.000 0.452 231 Y N 0.127 120.390 120.300 -0.061 0.000 2.163 231 Y HA -0.196 4.463 4.550 0.181 0.000 0.288 231 Y C 1.734 177.540 175.900 -0.157 0.000 1.136 231 Y CA 1.529 59.537 58.100 -0.153 0.000 1.147 231 Y CB -0.345 37.973 38.460 -0.237 0.000 0.987 231 Y HN -0.028 nan 8.280 nan 0.000 0.509 232 F N 0.236 120.173 119.950 -0.021 0.000 2.186 232 F HA -0.205 4.431 4.527 0.182 0.000 0.299 232 F C 2.700 178.409 175.800 -0.152 0.000 1.090 232 F CA 1.437 59.360 58.000 -0.128 0.000 1.307 232 F CB -0.379 38.587 39.000 -0.056 0.000 1.019 232 F HN 0.099 nan 8.300 nan 0.000 0.489 233 Q N 0.528 120.383 119.800 0.091 0.000 2.167 233 Q HA -0.203 4.246 4.340 0.182 0.000 0.202 233 Q C 2.067 178.048 176.000 -0.031 0.000 0.970 233 Q CA 1.226 57.053 55.803 0.040 0.000 0.855 233 Q CB 0.066 28.857 28.738 0.089 0.000 0.911 233 Q HN 0.320 nan 8.270 nan 0.000 0.438 234 K N -0.867 119.474 120.400 -0.098 0.000 2.166 234 K HA 0.009 4.438 4.320 0.182 0.000 0.201 234 K C 1.896 178.339 176.600 -0.261 0.000 1.052 234 K CA 0.518 56.724 56.287 -0.135 0.000 0.969 234 K CB 0.278 32.719 32.500 -0.099 0.000 0.761 234 K HN 0.136 nan 8.250 nan 0.000 0.459 235 M N -0.127 119.177 119.600 -0.494 0.000 2.236 235 M HA -0.013 4.576 4.480 0.182 0.000 0.266 235 M C 0.090 175.911 176.300 -0.798 0.000 1.070 235 M CA 1.297 56.117 55.300 -0.799 0.000 1.137 235 M CB 0.040 31.822 32.600 -1.363 0.000 1.378 235 M HN -0.010 nan 8.290 nan 0.000 0.426 236 Y N 0.139 120.331 120.300 -0.180 0.000 2.658 236 Y HA 0.318 4.977 4.550 0.182 0.000 0.362 236 Y C -1.703 174.159 175.900 -0.062 0.000 1.017 236 Y CA -2.329 55.698 58.100 -0.121 0.000 1.134 236 Y CB -0.170 38.137 38.460 -0.255 0.000 1.144 236 Y HN 0.120 nan 8.280 nan 0.000 0.655 237 P HA 0.032 nan 4.420 nan 0.000 0.241 237 P C 0.063 177.436 177.300 0.123 0.000 1.191 237 P CA 0.910 64.049 63.100 0.065 0.000 0.771 237 P CB 0.485 32.205 31.700 0.033 0.000 0.929 238 N N -0.590 118.208 118.700 0.162 0.000 2.205 238 N HA 0.077 4.926 4.740 0.182 0.000 0.201 238 N C 0.690 176.400 175.510 0.334 0.000 1.128 238 N CA -0.028 53.152 53.050 0.216 0.000 0.867 238 N CB -0.006 38.568 38.487 0.145 0.000 0.996 238 N HN 0.049 nan 8.380 nan 0.000 0.503 239 N N -0.207 118.648 118.700 0.258 0.000 2.257 239 N HA 0.310 5.159 4.740 0.182 0.000 0.200 239 N C -0.779 174.637 175.510 -0.155 0.000 1.163 239 N CA 0.106 53.278 53.050 0.203 0.000 0.891 239 N CB 1.833 40.509 38.487 0.315 0.000 1.067 239 N HN 0.059 nan 8.380 nan 0.000 0.497 240 I N -0.117 120.346 120.570 -0.179 0.000 2.692 240 I HA 0.368 4.648 4.170 0.182 0.000 0.293 240 I C -1.812 174.165 176.117 -0.232 0.000 1.200 240 I CA -0.770 60.345 61.300 -0.309 0.000 1.036 240 I CB 2.079 40.000 38.000 -0.131 0.000 1.258 240 I HN -0.102 nan 8.210 nan 0.000 0.421 241 N N 6.425 124.932 118.700 -0.321 0.000 2.336 241 N HA 0.608 5.457 4.740 0.182 0.000 0.290 241 N C -1.865 173.386 175.510 -0.431 0.000 1.058 241 N CA -0.418 52.472 53.050 -0.267 0.000 0.865 241 N CB 1.897 40.281 38.487 -0.171 0.000 1.581 241 N HN 0.415 nan 8.380 nan 0.000 0.480 242 I N 2.771 123.081 120.570 -0.433 0.000 2.389 242 I HA 0.280 4.559 4.170 0.182 0.000 0.288 242 I C -0.485 175.253 176.117 -0.633 0.000 0.999 242 I CA -0.779 60.194 61.300 -0.547 0.000 1.129 242 I CB 1.409 39.095 38.000 -0.524 0.000 1.288 242 I HN 0.438 nan 8.210 nan 0.000 0.444 243 H N 6.648 125.485 119.070 -0.389 0.000 2.724 243 H HA 0.242 4.907 4.556 0.181 0.000 0.278 243 H C -1.055 174.129 175.328 -0.240 0.000 1.159 243 H CA -0.492 55.414 56.048 -0.236 0.000 1.254 243 H CB 0.109 29.762 29.762 -0.183 0.000 1.412 243 H HN 0.432 nan 8.280 nan 0.000 0.488 244 Y N 1.670 121.936 120.300 -0.056 0.000 2.531 244 Y HA 0.078 4.737 4.550 0.181 0.000 0.347 244 Y C 0.703 176.270 175.900 -0.555 0.000 1.024 244 Y CA -0.457 57.428 58.100 -0.358 0.000 1.306 244 Y CB 0.612 38.722 38.460 -0.583 0.000 1.149 244 Y HN 0.267 nan 8.280 nan 0.000 0.527 245 V N 6.034 125.793 119.914 -0.259 0.000 2.320 245 V HA 0.157 4.387 4.120 0.182 0.000 0.265 245 V C -0.362 175.645 176.094 -0.145 0.000 1.048 245 V CA -0.821 61.377 62.300 -0.170 0.000 0.865 245 V CB -0.805 30.975 31.823 -0.072 0.000 1.043 245 V HN 0.412 nan 8.190 nan 0.000 0.474 246 F N 2.270 122.314 119.950 0.156 0.000 2.410 246 F HA 0.325 4.961 4.527 0.181 0.000 0.348 246 F C 1.518 177.397 175.800 0.132 0.000 1.106 246 F CA -0.345 57.725 58.000 0.117 0.000 1.163 246 F CB 1.497 40.552 39.000 0.091 0.000 1.129 246 F HN 0.423 nan 8.300 nan 0.000 0.516 247 S N 1.602 117.503 115.700 0.335 0.000 2.548 247 S HA -0.085 4.494 4.470 0.182 0.000 0.215 247 S C 1.487 176.185 174.600 0.164 0.000 0.976 247 S CA -0.179 58.200 58.200 0.298 0.000 0.908 247 S CB -0.399 63.082 63.200 0.467 0.000 0.781 247 S HN 0.720 nan 8.310 nan 0.000 0.519 248 Y N 2.924 123.114 120.300 -0.182 0.000 2.153 248 Y HA 0.084 4.742 4.550 0.180 0.000 0.289 248 Y C 0.618 176.435 175.900 -0.139 0.000 1.127 248 Y CA 1.008 58.866 58.100 -0.402 0.000 1.131 248 Y CB -0.305 37.666 38.460 -0.815 0.000 0.995 248 Y HN -0.007 nan 8.280 nan 0.000 0.505 255 T N 0.289 114.795 114.554 -0.080 0.000 2.613 255 T HA 0.195 4.654 4.350 0.182 0.000 0.248 255 T C 1.624 176.272 174.700 -0.086 0.000 1.107 255 T CA 2.199 64.259 62.100 -0.065 0.000 1.238 255 T CB -0.523 68.315 68.868 -0.049 0.000 0.899 255 T HN 0.578 nan 8.240 nan 0.000 0.400 256 S N -0.869 114.770 115.700 -0.102 0.000 3.313 256 S HA 0.369 4.948 4.470 0.182 0.000 0.247 256 S C -0.192 174.281 174.600 -0.211 0.000 1.058 256 S CA -0.502 57.545 58.200 -0.255 0.000 0.794 256 S CB 0.063 63.019 63.200 -0.406 0.000 0.842 256 S HN 0.365 nan 8.310 nan 0.000 0.526 257 F N 2.538 122.309 119.950 -0.298 0.000 2.576 257 F HA -0.180 4.456 4.527 0.183 0.000 0.316 257 F C -1.092 174.642 175.800 -0.108 0.000 1.063 257 F CA -0.407 57.501 58.000 -0.154 0.000 1.093 257 F CB -1.448 37.506 39.000 -0.076 0.000 1.399 257 F HN 0.174 nan 8.300 nan 0.000 0.819 258 Y N 1.214 121.456 120.300 -0.096 0.000 2.392 258 Y HA 0.401 5.058 4.550 0.178 0.000 0.323 258 Y C 1.087 176.845 175.900 -0.238 0.000 1.291 258 Y CA -0.356 57.670 58.100 -0.123 0.000 1.345 258 Y CB 0.287 38.710 38.460 -0.062 0.000 1.320 258 Y HN 0.036 nan 8.280 nan 0.000 0.518 259 V N 0.966 120.915 119.914 0.058 0.000 2.594 259 V HA -0.242 3.987 4.120 0.182 0.000 0.253 259 V C 2.013 178.064 176.094 -0.072 0.000 1.069 259 V CA 2.370 64.658 62.300 -0.021 0.000 1.082 259 V CB -0.371 31.502 31.823 0.082 0.000 0.680 259 V HN 0.930 nan 8.190 nan 0.000 0.469 260 Q N 0.763 120.552 119.800 -0.017 0.000 2.096 260 Q HA -0.273 4.176 4.340 0.182 0.000 0.204 260 Q C 1.753 177.692 176.000 -0.102 0.000 0.982 260 Q CA 2.595 58.372 55.803 -0.042 0.000 0.850 260 Q CB -0.150 28.604 28.738 0.027 0.000 0.901 260 Q HN 1.012 nan 8.270 nan 0.000 0.422 261 D N -1.420 118.924 120.400 -0.094 0.000 2.367 261 D HA -0.066 4.683 4.640 0.182 0.000 0.207 261 D C 1.609 177.832 176.300 -0.129 0.000 1.034 261 D CA 0.085 54.034 54.000 -0.086 0.000 0.861 261 D CB -0.139 40.638 40.800 -0.037 0.000 0.943 261 D HN 0.118 nan 8.370 nan 0.000 0.515 262 E N 0.597 120.614 120.200 -0.305 0.000 2.208 262 E HA -0.066 4.393 4.350 0.182 0.000 0.193 262 E C 1.891 178.346 176.600 -0.242 0.000 0.988 262 E CA 0.363 56.554 56.400 -0.349 0.000 0.828 262 E CB 0.035 29.469 29.700 -0.443 0.000 0.763 262 E HN 0.463 nan 8.360 nan 0.000 0.478 263 I N 0.048 120.385 120.570 -0.388 0.000 2.226 263 I HA -0.293 3.986 4.170 0.182 0.000 0.245 263 I C 2.320 178.221 176.117 -0.360 0.000 1.100 263 I CA 1.048 61.966 61.300 -0.637 0.000 1.374 263 I CB -0.332 37.069 38.000 -0.997 0.000 1.057 263 I HN 0.122 nan 8.210 nan 0.000 0.413 264 Y N 1.597 121.713 120.300 -0.307 0.000 2.421 264 Y HA -0.211 4.452 4.550 0.189 0.000 0.292 264 Y C 2.439 178.296 175.900 -0.072 0.000 1.136 264 Y CA 1.442 59.443 58.100 -0.165 0.000 1.255 264 Y CB -0.117 38.273 38.460 -0.116 0.000 0.991 264 Y HN -0.004 nan 8.280 nan 0.000 0.552 265 K N 0.405 120.802 120.400 -0.006 0.000 2.148 265 K HA -0.117 4.313 4.320 0.182 0.000 0.204 265 K C 0.931 177.506 176.600 -0.043 0.000 1.050 265 K CA 0.934 57.228 56.287 0.013 0.000 0.942 265 K CB 0.018 32.605 32.500 0.144 0.000 0.724 265 K HN 0.144 nan 8.250 nan 0.000 0.446 266 R N 0.738 121.209 120.500 -0.048 0.000 3.026 266 R HA 0.058 4.507 4.340 0.182 0.000 0.317 266 R C 0.621 176.931 176.300 0.016 0.000 1.278 266 R CA -0.120 55.980 56.100 -0.001 0.000 1.407 266 R CB 0.382 30.715 30.300 0.055 0.000 1.368 266 R HN 0.048 nan 8.270 nan 0.000 0.612 267 K N -1.676 118.675 120.400 -0.082 0.000 2.217 267 K HA 0.011 4.440 4.320 0.182 0.000 0.202 267 K C 1.052 177.679 176.600 0.045 0.000 1.051 267 K CA 1.538 57.793 56.287 -0.053 0.000 0.952 267 K CB 0.084 32.440 32.500 -0.240 0.000 0.736 267 K HN -0.036 nan 8.250 nan 0.000 0.453 268 T N 0.495 115.059 114.554 0.017 0.000 2.951 268 T HA -0.029 4.430 4.350 0.182 0.000 0.268 268 T C 1.519 176.270 174.700 0.085 0.000 1.073 268 T CA 0.946 63.070 62.100 0.041 0.000 1.134 268 T CB -0.050 68.826 68.868 0.014 0.000 0.884 268 T HN 0.270 nan 8.240 nan 0.000 0.479 269 E N 0.169 120.438 120.200 0.116 0.000 2.216 269 E HA 0.094 4.553 4.350 0.182 0.000 0.192 269 E C 1.634 178.354 176.600 0.201 0.000 0.973 269 E CA 0.174 56.660 56.400 0.144 0.000 0.851 269 E CB -0.095 29.690 29.700 0.142 0.000 0.804 269 E HN 0.473 nan 8.360 nan 0.000 0.477 270 F N 1.242 121.246 119.950 0.089 0.000 2.186 270 F HA -0.085 4.553 4.527 0.184 0.000 0.299 270 F C 2.060 177.937 175.800 0.128 0.000 1.090 270 F CA 1.052 59.119 58.000 0.112 0.000 1.307 270 F CB 0.011 39.033 39.000 0.036 0.000 1.019 270 F HN -0.044 nan 8.300 nan 0.000 0.489 271 L N -0.321 121.035 121.223 0.222 0.000 2.240 271 L HA -0.156 4.293 4.340 0.182 0.000 0.211 271 L C 2.034 178.987 176.870 0.137 0.000 1.106 271 L CA 0.838 55.774 54.840 0.159 0.000 0.793 271 L CB -0.708 41.437 42.059 0.143 0.000 0.927 271 L HN 0.199 nan 8.230 nan 0.000 0.446 272 N N 0.149 118.921 118.700 0.120 0.000 2.331 272 N HA -0.089 4.760 4.740 0.182 0.000 0.180 272 N C 1.906 177.515 175.510 0.166 0.000 1.019 272 N CA 0.867 53.990 53.050 0.122 0.000 0.881 272 N CB 0.134 38.687 38.487 0.111 0.000 0.972 272 N HN 0.324 nan 8.380 nan 0.000 0.435 273 L N -0.466 120.816 121.223 0.098 0.000 2.109 273 L HA -0.100 4.349 4.340 0.182 0.000 0.207 273 L C 2.075 178.974 176.870 0.049 0.000 1.086 273 L CA 0.872 55.731 54.840 0.032 0.000 0.760 273 L CB -0.275 41.713 42.059 -0.119 0.000 0.910 273 L HN 0.089 nan 8.230 nan 0.000 0.437 274 F N 0.773 120.645 119.950 -0.130 0.000 2.118 274 F HA -0.104 4.534 4.527 0.185 0.000 0.293 274 F C 2.205 177.987 175.800 -0.030 0.000 1.102 274 F CA 1.515 59.445 58.000 -0.116 0.000 1.247 274 F CB -0.053 38.861 39.000 -0.143 0.000 1.017 274 F HN 0.040 nan 8.300 nan 0.000 0.475 275 N N 0.076 118.864 118.700 0.147 0.000 2.207 275 N HA -0.104 4.745 4.740 0.182 0.000 0.182 275 N C 0.809 176.306 175.510 -0.021 0.000 1.020 275 N CA 1.158 54.242 53.050 0.057 0.000 0.858 275 N CB -0.379 38.169 38.487 0.101 0.000 0.991 275 N HN 0.125 nan 8.380 nan 0.000 0.427 276 N N -0.606 118.096 118.700 0.004 0.000 2.313 276 N HA 0.079 4.928 4.740 0.182 0.000 0.207 276 N C -0.177 175.168 175.510 -0.276 0.000 1.141 276 N CA 0.257 53.241 53.050 -0.109 0.000 0.830 276 N CB 0.253 38.677 38.487 -0.106 0.000 1.008 276 N HN 0.397 nan 8.380 nan 0.000 0.481 277 Y N -0.218 120.005 120.300 -0.129 0.000 2.460 277 Y HA 0.130 4.789 4.550 0.182 0.000 0.276 277 Y C 1.051 176.832 175.900 -0.198 0.000 1.119 277 Y CA 0.478 58.489 58.100 -0.148 0.000 1.181 277 Y CB 0.648 39.026 38.460 -0.137 0.000 1.304 277 Y HN -0.060 nan 8.280 nan 0.000 0.536 278 K N 0.095 120.421 120.400 -0.124 0.000 3.241 278 K HA -0.167 4.262 4.320 0.182 0.000 0.270 278 K C -0.414 176.000 176.600 -0.310 0.000 1.118 278 K CA 0.624 56.762 56.287 -0.248 0.000 0.792 278 K CB -3.088 nan 32.500 nan 0.000 1.283 278 K HN 0.362 nan 8.250 nan 0.000 0.480 279 C N 2.597 121.661 119.300 -0.393 0.000 2.585 279 C HA 0.410 4.979 4.460 0.182 0.000 0.406 279 C C 0.647 175.417 174.990 -0.368 0.000 1.312 279 C CA -0.681 58.126 59.018 -0.353 0.000 1.924 279 C CB 0.533 28.123 27.740 -0.250 0.000 2.578 279 C HN 0.656 nan 8.230 nan 0.000 0.580 280 E N 3.089 123.135 120.200 -0.257 0.000 2.129 280 E HA 0.179 4.638 4.350 0.182 0.000 0.283 280 E C -0.411 176.284 176.600 0.157 0.000 1.080 280 E CA -0.082 56.283 56.400 -0.058 0.000 0.867 280 E CB 0.922 30.653 29.700 0.051 0.000 1.056 280 E HN 0.498 nan 8.360 nan 0.000 0.404 281 L N 4.429 125.746 121.223 0.156 0.000 2.305 281 L HA 0.209 4.658 4.340 0.182 0.000 0.281 281 L C -1.143 175.835 176.870 0.179 0.000 1.085 281 L CA -0.180 54.837 54.840 0.295 0.000 0.813 281 L CB 0.236 42.541 42.059 0.410 0.000 1.157 281 L HN 0.345 nan 8.230 nan 0.000 0.436 282 Y N 5.039 125.621 120.300 0.470 0.000 2.406 282 Y HA 0.585 5.243 4.550 0.181 0.000 0.340 282 Y C -0.470 175.832 175.900 0.670 0.000 0.975 282 Y CA -0.542 57.916 58.100 0.596 0.000 1.056 282 Y CB 1.717 40.607 38.460 0.717 0.000 1.210 282 Y HN 0.341 nan 8.280 nan 0.000 0.448 283 I N 3.475 124.550 120.570 0.842 0.000 2.439 283 I HA 0.431 4.710 4.170 0.182 0.000 0.285 283 I C -1.199 175.241 176.117 0.539 0.000 1.021 283 I CA -0.491 61.173 61.300 0.607 0.000 1.091 283 I CB 1.478 39.697 38.000 0.364 0.000 1.242 283 I HN 0.583 nan 8.210 nan 0.000 0.439 284 C N 5.695 125.234 119.300 0.398 0.000 2.522 284 C HA 0.911 5.480 4.460 0.182 0.000 0.344 284 C C 0.337 175.298 174.990 -0.048 0.000 1.104 284 C CA 0.492 59.529 59.018 0.032 0.000 1.317 284 C CB -0.172 27.440 27.740 -0.214 0.000 1.896 284 C HN 1.091 nan 8.230 nan 0.000 0.443 285 G N 4.366 113.004 108.800 -0.270 0.000 2.553 285 G HA2 0.169 4.238 3.960 0.182 0.000 0.106 285 G HA3 0.169 4.238 3.960 0.182 0.000 0.106 285 G C -0.976 173.614 174.900 -0.517 0.000 1.126 285 G CA -0.563 44.265 45.100 -0.453 0.000 1.075 285 G HN 0.778 nan 8.290 nan 0.000 0.472 286 H N 2.086 121.011 119.070 -0.242 0.000 2.790 286 H HA 0.170 4.829 4.556 0.172 0.000 0.358 286 H C 1.354 176.629 175.328 -0.089 0.000 1.103 286 H CA 0.778 56.730 56.048 -0.160 0.000 1.426 286 H CB 1.723 31.414 29.762 -0.118 0.000 1.424 286 H HN 0.627 nan 8.280 nan 0.000 0.599 287 K N 1.450 121.894 120.400 0.075 0.000 2.442 287 K HA -0.054 4.375 4.320 0.182 0.000 0.198 287 K C 1.200 177.851 176.600 0.086 0.000 1.042 287 K CA 0.779 57.096 56.287 0.049 0.000 0.958 287 K CB -0.013 32.516 32.500 0.049 0.000 0.766 287 K HN 0.258 nan 8.250 nan 0.000 0.474 288 S N 1.610 117.404 115.700 0.157 0.000 2.423 288 S HA 0.033 4.612 4.470 0.182 0.000 0.231 288 S C 1.924 176.643 174.600 0.198 0.000 1.014 288 S CA 0.918 59.266 58.200 0.247 0.000 0.965 288 S CB -0.348 62.943 63.200 0.151 0.000 0.785 288 S HN 0.336 nan 8.310 nan 0.000 0.495 289 I N 1.208 121.843 120.570 0.108 0.000 2.756 289 I HA -0.080 4.199 4.170 0.182 0.000 0.262 289 I C 2.395 178.544 176.117 0.053 0.000 1.225 289 I CA 0.807 62.155 61.300 0.080 0.000 1.472 289 I CB -0.337 37.717 38.000 0.090 0.000 1.094 289 I HN 0.132 nan 8.210 nan 0.000 0.454 290 R N -0.108 120.390 120.500 -0.004 0.000 2.237 290 R HA -0.111 4.338 4.340 0.182 0.000 0.219 290 R C 1.866 178.074 176.300 -0.153 0.000 1.080 290 R CA 1.231 57.272 56.100 -0.099 0.000 0.995 290 R CB -0.146 30.034 30.300 -0.199 0.000 0.875 290 R HN 0.409 nan 8.270 nan 0.000 0.462 291 Y N 0.411 120.715 120.300 0.006 0.000 2.159 291 Y HA -0.067 4.493 4.550 0.016 0.000 0.285 291 Y C 2.479 178.360 175.900 -0.031 0.000 1.106 291 Y CA 1.005 59.097 58.100 -0.012 0.000 1.095 291 Y CB -0.067 38.383 38.460 -0.017 0.000 1.015 291 Y HN -0.185 nan 8.280 nan 0.000 0.491 292 K N -0.058 120.420 120.400 0.130 0.000 1.991 292 K HA -0.175 4.254 4.320 0.182 0.000 0.212 292 K C 1.881 178.472 176.600 -0.015 0.000 1.049 292 K CA 1.990 58.285 56.287 0.014 0.000 0.932 292 K CB -0.678 31.795 32.500 -0.045 0.000 0.717 292 K HN 0.105 nan 8.250 nan 0.000 0.441 293 V N 1.359 121.253 119.914 -0.034 0.000 2.594 293 V HA -0.219 4.011 4.120 0.182 0.000 0.253 293 V C 2.249 178.328 176.094 -0.026 0.000 1.069 293 V CA 1.358 63.626 62.300 -0.053 0.000 1.082 293 V CB -0.347 31.454 31.823 -0.036 0.000 0.680 293 V HN 0.364 nan 8.190 nan 0.000 0.469 294 M N -0.809 118.785 119.600 -0.011 0.000 2.388 294 M HA -0.029 4.560 4.480 0.182 0.000 0.265 294 M C 1.820 178.115 176.300 -0.007 0.000 1.088 294 M CA 1.111 56.400 55.300 -0.019 0.000 1.134 294 M CB -0.716 31.872 32.600 -0.019 0.000 1.384 294 M HN 0.371 nan 8.290 nan 0.000 0.447 295 D N 0.777 121.185 120.400 0.014 0.000 2.149 295 D HA 0.025 4.775 4.640 0.182 0.000 0.201 295 D C 0.644 176.955 176.300 0.018 0.000 0.972 295 D CA 0.837 54.852 54.000 0.024 0.000 0.835 295 D CB 0.239 41.061 40.800 0.036 0.000 0.966 295 D HN 0.324 nan 8.370 nan 0.000 0.476 296 I N 1.535 122.114 120.570 0.014 0.000 2.243 296 I HA 0.082 4.361 4.170 0.182 0.000 0.297 296 I C 0.736 176.844 176.117 -0.015 0.000 1.161 296 I CA 0.257 61.574 61.300 0.028 0.000 1.298 296 I CB 0.373 38.407 38.000 0.057 0.000 1.475 296 I HN -0.145 nan 8.210 nan 0.000 0.561 297 L N 4.840 126.053 121.223 -0.016 0.000 3.759 297 L HA 0.294 4.743 4.340 0.182 0.000 0.355 297 L C 0.157 177.028 176.870 0.003 0.000 1.271 297 L CA 0.061 54.875 54.840 -0.043 0.000 1.142 297 L CB 0.390 42.407 42.059 -0.070 0.000 1.474 297 L HN 0.402 nan 8.230 nan 0.000 0.624 306 K N 0.876 121.292 120.400 0.027 0.000 2.545 306 K HA 0.576 5.005 4.320 0.182 0.000 0.287 306 K C -0.994 175.619 176.600 0.022 0.000 1.074 306 K CA -0.086 56.221 56.287 0.033 0.000 1.048 306 K CB -0.000 32.515 32.500 0.026 0.000 1.384 306 K HN 0.142 nan 8.250 nan 0.000 0.440 307 K N 2.492 122.908 120.400 0.027 0.000 2.961 307 K HA 0.176 4.606 4.320 0.182 0.000 0.187 307 K C -0.203 176.403 176.600 0.010 0.000 1.110 307 K CA -0.536 55.755 56.287 0.007 0.000 0.968 307 K CB 0.816 33.313 32.500 -0.004 0.000 1.287 307 K HN 0.583 nan 8.250 nan 0.000 0.578 308 K N 0.952 121.363 120.400 0.019 0.000 2.818 308 K HA -0.109 4.320 4.320 0.182 0.000 0.222 308 K C 0.920 177.492 176.600 -0.047 0.000 0.929 308 K CA 0.617 56.917 56.287 0.021 0.000 1.026 308 K CB -0.166 32.340 32.500 0.010 0.000 0.853 308 K HN 0.192 nan 8.250 nan 0.000 0.473 309 K N 0.268 120.628 120.400 -0.066 0.000 2.439 309 K HA -0.049 4.380 4.320 0.182 0.000 0.197 309 K C 1.448 177.917 176.600 -0.219 0.000 1.041 309 K CA 0.655 56.864 56.287 -0.130 0.000 0.970 309 K CB 0.155 32.611 32.500 -0.074 0.000 0.773 309 K HN 0.167 nan 8.250 nan 0.000 0.479 310 R N 0.262 120.677 120.500 -0.141 0.000 2.275 310 R HA 0.053 4.502 4.340 0.182 0.000 0.199 310 R C -0.037 176.174 176.300 -0.148 0.000 0.989 310 R CA 0.235 56.252 56.100 -0.138 0.000 1.016 310 R CB 0.383 30.591 30.300 -0.153 0.000 0.918 310 R HN -0.091 nan 8.270 nan 0.000 0.473 311 V N 2.612 122.409 119.914 -0.194 0.000 2.350 311 V HA 0.167 4.396 4.120 0.182 0.000 0.276 311 V C -0.175 175.685 176.094 -0.390 0.000 1.028 311 V CA -0.474 61.736 62.300 -0.151 0.000 0.860 311 V CB 1.127 32.946 31.823 -0.007 0.000 0.990 311 V HN 0.215 nan 8.190 nan 0.000 0.453 312 H N 3.167 122.166 119.070 -0.117 0.000 2.572 312 H HA 0.738 5.402 4.556 0.181 0.000 0.359 312 H C -0.949 174.569 175.328 0.316 0.000 1.134 312 H CA -0.547 55.489 56.048 -0.021 0.000 1.187 312 H CB 2.697 32.247 29.762 -0.353 0.000 1.597 312 H HN 0.452 nan 8.280 nan 0.000 0.524 313 V N 2.188 122.456 119.914 0.590 0.000 2.808 313 V HA 0.273 4.502 4.120 0.182 0.000 0.308 313 V C -1.118 175.234 176.094 0.430 0.000 1.099 313 V CA -0.448 62.181 62.300 0.549 0.000 0.920 313 V CB 2.455 34.442 31.823 0.275 0.000 1.014 313 V HN 0.919 nan 8.190 nan 0.000 0.425 314 E N 4.414 124.705 120.200 0.152 0.000 2.528 314 E HA 0.518 4.977 4.350 0.182 0.000 0.277 314 E C -1.372 175.201 176.600 -0.045 0.000 0.980 314 E CA -0.405 55.966 56.400 -0.049 0.000 0.796 314 E CB 1.817 31.289 29.700 -0.380 0.000 1.427 314 E HN 0.718 nan 8.360 nan 0.000 0.394 315 V N 1.494 121.424 119.914 0.026 0.000 2.630 315 V HA 0.811 5.040 4.120 0.182 0.000 0.305 315 V C -0.637 175.486 176.094 0.049 0.000 1.046 315 V CA -0.479 61.797 62.300 -0.040 0.000 0.934 315 V CB 0.502 32.308 31.823 -0.029 0.000 1.003 315 V HN 0.576 nan 8.190 nan 0.000 0.451 316 Y N 0.000 120.250 120.300 -0.084 0.000 2.660 316 Y HA 0.000 4.660 4.550 0.184 0.000 0.201 316 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 316 Y CB 0.000 38.392 38.460 -0.113 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758