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 1agr_1_D DATA FIRST_RESID 11 DATA SEQUENCE AAVERSKMID RNLREDGEKA AREVKLLLLG AGESGKSTIV KQMKIIHEAG DATA SEQUENCE YSEEECKQYK AVVYSNTIQS IIAIIRAMGR LKIDFGDAAR ADDARQLFVL DATA SEQUENCE AGAAEEGFMT AELAGVIKRL WKDSGVQACF NRSREYQLND SAAYYLNDLD DATA SEQUENCE RIAQPNYIPT QQDVLRTRVK TTGIVETHFT FKDLHFKMFD VGGQRSERKK DATA SEQUENCE WIHCFEGVTA IIFCVALSDY DLVLAEDEEM NRMHESMKLF DSICNNKWFT DATA SEQUENCE DTSIILFLNK KDLFEEKIKK SPLTICYPEY AGSNTYEEAA AYIQCQFEDL DATA SEQUENCE NKRKDTKEIY THFTCATDTK NVQFVFDAVT DVIIKNNLKD CGLF 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.583 177.584 -0.002 0.000 1.274 11 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 11 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 12 A N -0.338 122.481 122.820 -0.002 0.000 1.997 12 A HA 0.044 4.370 4.320 0.009 0.000 0.221 12 A C 1.948 179.531 177.584 -0.002 0.000 1.172 12 A CA 2.752 54.788 52.037 -0.002 0.000 0.645 12 A CB -0.932 18.067 19.000 -0.002 0.000 0.813 12 A HN 1.450 nan 8.150 nan 0.000 0.454 13 V N -0.098 119.814 119.914 -0.002 0.000 2.244 13 V HA -0.184 3.942 4.120 0.009 0.000 0.244 13 V C 2.620 178.712 176.094 -0.003 0.000 1.042 13 V CA 2.154 64.452 62.300 -0.003 0.000 1.006 13 V CB -0.598 31.223 31.823 -0.003 0.000 0.641 13 V HN 0.546 nan 8.190 nan 0.000 0.446 14 E N -0.115 120.084 120.200 -0.003 0.000 2.072 14 E HA -0.195 4.160 4.350 0.009 0.000 0.190 14 E C 2.294 178.892 176.600 -0.003 0.000 0.982 14 E CA 0.987 57.386 56.400 -0.003 0.000 0.803 14 E CB -0.316 29.383 29.700 -0.003 0.000 0.755 14 E HN 0.392 nan 8.360 nan 0.000 0.453 15 R N 1.029 121.527 120.500 -0.003 0.000 2.081 15 R HA -0.058 4.287 4.340 0.009 0.000 0.235 15 R C 2.387 178.685 176.300 -0.003 0.000 1.131 15 R CA 1.782 57.881 56.100 -0.002 0.000 0.960 15 R CB -0.734 29.564 30.300 -0.002 0.000 0.856 15 R HN 0.026 nan 8.270 nan 0.000 0.436 16 S N -0.297 115.401 115.700 -0.003 0.000 2.402 16 S HA -0.070 4.406 4.470 0.009 0.000 0.229 16 S C 1.579 176.177 174.600 -0.003 0.000 1.021 16 S CA 1.155 59.353 58.200 -0.003 0.000 0.974 16 S CB -0.093 63.105 63.200 -0.003 0.000 0.800 16 S HN 0.387 nan 8.310 nan 0.000 0.484 17 K N 0.448 120.846 120.400 -0.003 0.000 1.985 17 K HA -0.059 4.266 4.320 0.009 0.000 0.210 17 K C 2.287 178.885 176.600 -0.004 0.000 1.047 17 K CA 1.703 57.987 56.287 -0.004 0.000 0.932 17 K CB -0.334 32.164 32.500 -0.004 0.000 0.716 17 K HN 0.392 nan 8.250 nan 0.000 0.439 18 M N 1.032 120.630 119.600 -0.004 0.000 2.202 18 M HA -0.168 4.318 4.480 0.009 0.000 0.262 18 M C 1.872 178.169 176.300 -0.004 0.000 1.063 18 M CA 1.496 56.794 55.300 -0.004 0.000 1.097 18 M CB -0.046 32.552 32.600 -0.003 0.000 1.382 18 M HN 0.138 nan 8.290 nan 0.000 0.413 19 I N -0.356 120.212 120.570 -0.003 0.000 2.286 19 I HA -0.311 3.865 4.170 0.009 0.000 0.248 19 I C 2.248 178.363 176.117 -0.004 0.000 1.115 19 I CA 1.404 62.702 61.300 -0.003 0.000 1.392 19 I CB -0.799 37.199 38.000 -0.003 0.000 1.065 19 I HN 0.432 nan 8.210 nan 0.000 0.418 20 D N 1.144 121.542 120.400 -0.004 0.000 2.117 20 D HA -0.208 4.437 4.640 0.009 0.000 0.198 20 D C 2.285 178.582 176.300 -0.004 0.000 0.982 20 D CA 1.172 55.170 54.000 -0.004 0.000 0.828 20 D CB 0.104 40.901 40.800 -0.004 0.000 0.967 20 D HN 0.231 nan 8.370 nan 0.000 0.464 21 R N 0.447 120.944 120.500 -0.005 0.000 2.061 21 R HA -0.092 4.253 4.340 0.009 0.000 0.230 21 R C 2.163 178.459 176.300 -0.006 0.000 1.140 21 R CA 1.595 57.692 56.100 -0.005 0.000 0.940 21 R CB -0.290 30.006 30.300 -0.005 0.000 0.839 21 R HN 0.216 nan 8.270 nan 0.000 0.429 22 N N 0.644 119.341 118.700 -0.005 0.000 2.069 22 N HA -0.210 4.535 4.740 0.009 0.000 0.191 22 N C 1.722 177.229 175.510 -0.006 0.000 1.031 22 N CA 1.076 54.122 53.050 -0.005 0.000 0.852 22 N CB -0.220 38.264 38.487 -0.005 0.000 1.018 22 N HN 0.101 nan 8.380 nan 0.000 0.423 23 L N 1.515 122.735 121.223 -0.005 0.000 2.349 23 L HA -0.088 4.257 4.340 0.009 0.000 0.220 23 L C 1.994 178.860 176.870 -0.005 0.000 1.130 23 L CA 1.447 56.285 54.840 -0.005 0.000 0.791 23 L CB -0.406 41.651 42.059 -0.004 0.000 0.918 23 L HN 0.077 nan 8.230 nan 0.000 0.444 24 R N -1.129 119.368 120.500 -0.005 0.000 2.123 24 R HA 0.022 4.367 4.340 0.009 0.000 0.209 24 R C 2.074 178.369 176.300 -0.008 0.000 1.078 24 R CA 0.653 56.750 56.100 -0.006 0.000 1.028 24 R CB 0.035 30.332 30.300 -0.005 0.000 0.939 24 R HN 0.399 nan 8.270 nan 0.000 0.463 25 E N 0.565 120.759 120.200 -0.009 0.000 2.085 25 E HA -0.213 4.143 4.350 0.009 0.000 0.194 25 E C 1.243 177.835 176.600 -0.012 0.000 0.994 25 E CA 1.533 57.926 56.400 -0.011 0.000 0.801 25 E CB -0.007 29.688 29.700 -0.009 0.000 0.743 25 E HN 0.324 nan 8.360 nan 0.000 0.453 26 D N -0.009 120.385 120.400 -0.011 0.000 2.087 26 D HA -0.139 4.507 4.640 0.009 0.000 0.192 26 D C 2.034 178.324 176.300 -0.016 0.000 0.993 26 D CA 1.539 55.532 54.000 -0.012 0.000 0.828 26 D CB -0.826 39.969 40.800 -0.009 0.000 0.968 26 D HN 0.283 nan 8.370 nan 0.000 0.448 27 G N 0.325 109.116 108.800 -0.014 0.000 2.462 27 G HA2 -0.295 3.670 3.960 0.009 0.000 0.220 27 G HA3 -0.295 3.670 3.960 0.009 0.000 0.220 27 G C 1.507 176.392 174.900 -0.025 0.000 1.121 27 G CA 0.774 45.864 45.100 -0.018 0.000 0.758 27 G HN 0.311 nan 8.290 nan 0.000 0.559 28 E N -0.028 120.159 120.200 -0.023 0.000 2.106 28 E HA -0.071 4.284 4.350 0.009 0.000 0.192 28 E C 2.459 179.034 176.600 -0.042 0.000 0.984 28 E CA 0.804 57.186 56.400 -0.030 0.000 0.806 28 E CB 0.014 29.700 29.700 -0.024 0.000 0.750 28 E HN 0.382 nan 8.360 nan 0.000 0.458 29 K N 0.037 120.417 120.400 -0.032 0.000 2.031 29 K HA -0.057 4.269 4.320 0.009 0.000 0.205 29 K C 2.129 178.705 176.600 -0.040 0.000 1.049 29 K CA 0.955 57.224 56.287 -0.029 0.000 0.939 29 K CB -0.115 32.377 32.500 -0.014 0.000 0.717 29 K HN 0.041 nan 8.250 nan 0.000 0.438 30 A N 1.493 124.291 122.820 -0.037 0.000 1.917 30 A HA -0.182 4.143 4.320 0.009 0.000 0.219 30 A C 2.228 179.772 177.584 -0.068 0.000 1.182 30 A CA 2.063 54.074 52.037 -0.043 0.000 0.633 30 A CB -0.759 18.222 19.000 -0.033 0.000 0.819 30 A HN 0.360 nan 8.150 nan 0.000 0.448 31 A N -0.944 121.831 122.820 -0.075 0.000 2.235 31 A HA 0.078 4.404 4.320 0.009 0.000 0.208 31 A C 1.816 179.308 177.584 -0.154 0.000 1.172 31 A CA 0.680 52.655 52.037 -0.104 0.000 0.786 31 A CB -0.346 18.602 19.000 -0.086 0.000 0.804 31 A HN 0.566 nan 8.150 nan 0.000 0.479 32 R N -0.074 120.331 120.500 -0.159 0.000 2.362 32 R HA 0.142 4.487 4.340 0.009 0.000 0.227 32 R C -0.596 175.541 176.300 -0.273 0.000 0.905 32 R CA -0.008 55.946 56.100 -0.243 0.000 1.067 32 R CB 0.429 30.588 30.300 -0.234 0.000 1.078 32 R HN 0.250 nan 8.270 nan 0.000 0.516 33 E N 1.497 121.581 120.200 -0.193 0.000 2.133 33 E HA 0.245 4.600 4.350 0.009 0.000 0.274 33 E C -0.980 175.485 176.600 -0.224 0.000 0.930 33 E CA -0.475 55.823 56.400 -0.170 0.000 0.770 33 E CB 2.311 31.961 29.700 -0.083 0.000 1.104 33 E HN -0.162 nan 8.360 nan 0.000 0.403 34 V N 3.860 123.582 119.914 -0.319 0.000 2.409 34 V HA 0.245 4.370 4.120 0.009 0.000 0.290 34 V C 0.136 176.176 176.094 -0.090 0.000 1.017 34 V CA -0.893 61.233 62.300 -0.290 0.000 0.841 34 V CB 1.747 33.207 31.823 -0.605 0.000 1.003 34 V HN 0.416 nan 8.190 nan 0.000 0.426 35 K N 4.746 125.144 120.400 -0.003 0.000 2.267 35 K HA 0.535 4.860 4.320 0.009 0.000 0.282 35 K C -1.142 175.520 176.600 0.102 0.000 1.078 35 K CA -0.572 55.767 56.287 0.086 0.000 0.903 35 K CB 0.947 33.458 32.500 0.018 0.000 1.111 35 K HN 0.543 nan 8.250 nan 0.000 0.475 36 L N 6.219 127.578 121.223 0.226 0.000 2.313 36 L HA 0.405 4.750 4.340 0.009 0.000 0.283 36 L C -1.415 175.561 176.870 0.176 0.000 1.013 36 L CA -0.471 54.489 54.840 0.201 0.000 0.816 36 L CB 1.234 43.495 42.059 0.337 0.000 1.236 36 L HN 0.562 nan 8.230 nan 0.000 0.419 37 L N 6.389 127.623 121.223 0.019 0.000 2.272 37 L HA 0.421 4.766 4.340 0.009 0.000 0.289 37 L C -0.604 176.197 176.870 -0.116 0.000 1.032 37 L CA -0.620 54.195 54.840 -0.041 0.000 0.810 37 L CB 1.250 43.200 42.059 -0.182 0.000 1.205 37 L HN 0.516 nan 8.230 nan 0.000 0.422 38 L N 5.386 126.541 121.223 -0.113 0.000 2.278 38 L HA 0.437 4.783 4.340 0.009 0.000 0.287 38 L C 0.079 176.759 176.870 -0.315 0.000 1.072 38 L CA -0.031 54.685 54.840 -0.206 0.000 0.819 38 L CB 0.563 42.517 42.059 -0.174 0.000 1.176 38 L HN 0.559 nan 8.230 nan 0.000 0.435 39 L N 2.346 123.335 121.223 -0.390 0.000 2.422 39 L HA 0.914 5.259 4.340 0.009 0.000 0.263 39 L C 0.376 176.854 176.870 -0.653 0.000 1.110 39 L CA -0.950 53.544 54.840 -0.577 0.000 1.065 39 L CB 1.535 43.282 42.059 -0.520 0.000 1.701 39 L HN 0.710 nan 8.230 nan 0.000 0.548 40 G N -0.188 108.184 108.800 -0.714 0.000 2.697 40 G HA2 0.230 4.196 3.960 0.009 0.000 0.686 40 G HA3 0.230 4.196 3.960 0.009 0.000 0.686 40 G C -0.448 174.449 174.900 -0.005 0.000 1.179 40 G CA -0.492 44.138 45.100 -0.784 0.000 0.765 40 G HN 0.917 nan 8.290 nan 0.000 0.649 41 A N 0.401 123.291 122.820 0.117 0.000 2.582 41 A HA 0.594 4.920 4.320 0.009 0.000 0.248 41 A C 1.575 179.226 177.584 0.112 0.000 1.127 41 A CA 1.475 53.612 52.037 0.167 0.000 0.822 41 A CB -0.096 19.007 19.000 0.171 0.000 1.069 41 A HN 2.506 nan 8.150 nan 0.000 0.522 42 G N -2.117 106.745 108.800 0.104 0.000 2.444 42 G HA2 0.469 4.434 3.960 0.009 0.000 0.268 42 G HA3 0.469 4.434 3.960 0.009 0.000 0.268 42 G C 0.108 175.042 174.900 0.057 0.000 1.203 42 G CA 0.381 45.531 45.100 0.082 0.000 0.835 42 G HN 1.008 nan 8.290 nan 0.000 0.543 43 E N -0.463 119.764 120.200 0.045 0.000 3.628 43 E HA -0.312 4.043 4.350 0.009 0.000 0.309 43 E C 1.838 178.451 176.600 0.022 0.000 0.839 43 E CA 0.842 57.262 56.400 0.033 0.000 1.123 43 E CB -1.504 28.219 29.700 0.038 0.000 1.568 43 E HN 0.618 nan 8.360 nan 0.000 0.440 44 S N -1.187 114.520 115.700 0.011 0.000 2.387 44 S HA 0.129 4.604 4.470 0.009 0.000 0.226 44 S C 1.716 176.308 174.600 -0.013 0.000 1.026 44 S CA 1.121 59.316 58.200 -0.008 0.000 0.972 44 S CB 0.714 63.887 63.200 -0.046 0.000 0.814 44 S HN 0.877 nan 8.310 nan 0.000 0.477 45 G N 0.820 109.609 108.800 -0.019 0.000 2.613 45 G HA2 -0.134 3.832 3.960 0.009 0.000 0.199 45 G HA3 -0.134 3.832 3.960 0.009 0.000 0.199 45 G C 0.771 175.650 174.900 -0.036 0.000 0.991 45 G CA 0.089 45.179 45.100 -0.017 0.000 0.756 45 G HN 0.393 nan 8.290 nan 0.000 0.515 46 K N 1.030 121.393 120.400 -0.062 0.000 2.077 46 K HA -0.145 4.180 4.320 0.009 0.000 0.213 46 K C 2.423 178.976 176.600 -0.078 0.000 1.051 46 K CA 1.943 58.173 56.287 -0.094 0.000 0.929 46 K CB -0.275 32.160 32.500 -0.107 0.000 0.715 46 K HN 0.310 nan 8.250 nan 0.000 0.451 47 S N 0.222 115.893 115.700 -0.049 0.000 2.428 47 S HA -0.057 4.418 4.470 0.009 0.000 0.230 47 S C 1.926 176.496 174.600 -0.051 0.000 1.014 47 S CA 1.284 59.461 58.200 -0.040 0.000 0.957 47 S CB -0.107 63.087 63.200 -0.009 0.000 0.784 47 S HN 0.351 nan 8.310 nan 0.000 0.499 48 T N 2.965 117.486 114.554 -0.054 0.000 2.770 48 T HA 0.034 4.389 4.350 0.009 0.000 0.263 48 T C 1.744 176.391 174.700 -0.088 0.000 1.039 48 T CA 0.701 62.761 62.100 -0.067 0.000 1.142 48 T CB -0.249 68.582 68.868 -0.062 0.000 0.868 48 T HN 0.190 nan 8.240 nan 0.000 0.435 49 I N 1.570 122.091 120.570 -0.081 0.000 2.087 49 I HA -0.178 3.997 4.170 0.009 0.000 0.240 49 I C 2.630 178.619 176.117 -0.214 0.000 1.054 49 I CA 1.180 62.408 61.300 -0.120 0.000 1.311 49 I CB -1.591 36.342 38.000 -0.112 0.000 1.024 49 I HN 0.098 nan 8.210 nan 0.000 0.402 50 V N 0.975 120.777 119.914 -0.188 0.000 2.317 50 V HA -0.325 3.800 4.120 0.009 0.000 0.251 50 V C 2.556 178.525 176.094 -0.208 0.000 1.065 50 V CA 1.858 64.034 62.300 -0.207 0.000 1.049 50 V CB -0.831 30.916 31.823 -0.126 0.000 0.651 50 V HN 0.432 nan 8.190 nan 0.000 0.450 51 K N -0.667 119.660 120.400 -0.122 0.000 2.063 51 K HA -0.210 4.115 4.320 0.009 0.000 0.208 51 K C 2.341 178.852 176.600 -0.149 0.000 1.048 51 K CA 1.360 57.617 56.287 -0.050 0.000 0.928 51 K CB -0.250 32.267 32.500 0.027 0.000 0.713 51 K HN 0.472 nan 8.250 nan 0.000 0.442 52 Q N 0.207 119.884 119.800 -0.205 0.000 2.061 52 Q HA -0.115 4.230 4.340 0.009 0.000 0.204 52 Q C 2.118 177.846 176.000 -0.452 0.000 0.984 52 Q CA 1.271 56.906 55.803 -0.279 0.000 0.846 52 Q CB -0.241 28.343 28.738 -0.257 0.000 0.902 52 Q HN 0.353 nan 8.270 nan 0.000 0.421 53 M N 0.798 120.050 119.600 -0.580 0.000 2.202 53 M HA -0.157 4.328 4.480 0.009 0.000 0.262 53 M C 1.945 177.839 176.300 -0.676 0.000 1.063 53 M CA 1.267 56.065 55.300 -0.838 0.000 1.097 53 M CB -0.890 31.032 32.600 -1.129 0.000 1.382 53 M HN 0.097 nan 8.290 nan 0.000 0.413 54 K N 0.967 121.070 120.400 -0.495 0.000 2.155 54 K HA -0.032 4.294 4.320 0.009 0.000 0.203 54 K C 1.776 178.119 176.600 -0.428 0.000 1.052 54 K CA 0.962 56.995 56.287 -0.423 0.000 0.948 54 K CB -0.128 32.138 32.500 -0.390 0.000 0.728 54 K HN 0.351 nan 8.250 nan 0.000 0.448 55 I N 0.360 120.690 120.570 -0.400 0.000 2.277 55 I HA -0.210 3.965 4.170 0.009 0.000 0.243 55 I C 2.264 178.209 176.117 -0.287 0.000 1.094 55 I CA 0.711 61.822 61.300 -0.315 0.000 1.393 55 I CB -0.074 37.807 38.000 -0.198 0.000 1.078 55 I HN 0.020 nan 8.210 nan 0.000 0.417 56 I N 0.024 120.357 120.570 -0.395 0.000 2.162 56 I HA -0.267 3.909 4.170 0.009 0.000 0.238 56 I C 2.408 178.307 176.117 -0.363 0.000 1.076 56 I CA 1.689 62.721 61.300 -0.447 0.000 1.353 56 I CB -0.488 37.068 38.000 -0.741 0.000 1.063 56 I HN 0.204 nan 8.210 nan 0.000 0.408 57 H N -0.597 118.330 119.070 -0.238 0.000 2.355 57 H HA 0.007 4.567 4.556 0.007 0.000 0.303 57 H C 2.021 177.318 175.328 -0.052 0.000 1.061 57 H CA 0.500 56.484 56.048 -0.107 0.000 1.368 57 H CB 0.276 29.998 29.762 -0.066 0.000 1.412 57 H HN 0.137 nan 8.280 nan 0.000 0.523 58 E N 0.576 120.758 120.200 -0.031 0.000 2.004 58 E HA 0.046 4.401 4.350 0.009 0.000 0.194 58 E C 1.607 178.180 176.600 -0.045 0.000 0.981 58 E CA 1.336 57.724 56.400 -0.020 0.000 0.842 58 E CB -0.103 29.559 29.700 -0.063 0.000 0.796 58 E HN 0.450 nan 8.360 nan 0.000 0.477 59 A N -1.367 121.381 122.820 -0.121 0.000 2.574 59 A HA 0.484 4.809 4.320 0.009 0.000 0.170 59 A C 0.841 178.338 177.584 -0.144 0.000 1.617 59 A CA 0.944 52.921 52.037 -0.100 0.000 1.189 59 A CB 0.443 19.398 19.000 -0.074 0.000 1.496 59 A HN 0.435 nan 8.150 nan 0.000 0.505 60 G N -1.081 107.566 108.800 -0.255 0.000 2.582 60 G HA2 -0.015 3.950 3.960 0.009 0.000 0.222 60 G HA3 -0.015 3.950 3.960 0.009 0.000 0.222 60 G C -0.788 173.876 174.900 -0.393 0.000 1.311 60 G CA -0.274 44.652 45.100 -0.290 0.000 0.915 60 G HN 0.760 nan 8.290 nan 0.000 0.528 61 Y N 1.671 121.929 120.300 -0.070 0.000 2.342 61 Y HA 0.574 5.129 4.550 0.009 0.000 0.338 61 Y C 1.267 177.145 175.900 -0.036 0.000 0.965 61 Y CA 0.015 58.084 58.100 -0.052 0.000 1.159 61 Y CB 1.633 40.046 38.460 -0.078 0.000 1.157 61 Y HN 0.898 nan 8.280 nan 0.000 0.486 62 S N 1.020 116.784 115.700 0.106 0.000 2.584 62 S HA -0.007 4.469 4.470 0.009 0.000 0.270 62 S C 1.285 175.928 174.600 0.071 0.000 1.346 62 S CA -0.454 57.783 58.200 0.063 0.000 1.018 62 S CB 1.038 64.264 63.200 0.044 0.000 0.899 62 S HN 0.887 nan 8.310 nan 0.000 0.542 63 E N 0.344 120.565 120.200 0.034 0.000 2.118 63 E HA -0.248 4.107 4.350 0.009 0.000 0.195 63 E C 1.730 178.338 176.600 0.014 0.000 0.992 63 E CA 1.487 57.894 56.400 0.012 0.000 0.804 63 E CB -0.132 29.566 29.700 -0.003 0.000 0.741 63 E HN 0.811 nan 8.360 nan 0.000 0.458 64 E N 0.927 121.143 120.200 0.027 0.000 2.106 64 E HA -0.175 4.181 4.350 0.009 0.000 0.192 64 E C 1.684 178.316 176.600 0.052 0.000 0.984 64 E CA 1.413 57.829 56.400 0.027 0.000 0.806 64 E CB 0.006 29.720 29.700 0.024 0.000 0.750 64 E HN 0.323 nan 8.360 nan 0.000 0.458 65 E N -0.808 119.452 120.200 0.100 0.000 2.110 65 E HA -0.170 4.185 4.350 0.009 0.000 0.193 65 E C 2.122 178.848 176.600 0.210 0.000 0.988 65 E CA 1.161 57.673 56.400 0.188 0.000 0.804 65 E CB -0.142 29.748 29.700 0.317 0.000 0.745 65 E HN 0.361 nan 8.360 nan 0.000 0.458 66 C N 0.990 120.353 119.300 0.105 0.000 2.435 66 C HA -0.050 4.415 4.460 0.009 0.000 0.279 66 C C 2.319 177.320 174.990 0.017 0.000 1.321 66 C CA 0.383 59.412 59.018 0.019 0.000 1.752 66 C CB -0.538 27.157 27.740 -0.074 0.000 1.959 66 C HN 0.381 nan 8.230 nan 0.000 0.500 67 K N 0.729 121.121 120.400 -0.012 0.000 2.057 67 K HA -0.208 4.117 4.320 0.009 0.000 0.207 67 K C 1.900 178.482 176.600 -0.030 0.000 1.049 67 K CA 1.416 57.674 56.287 -0.048 0.000 0.931 67 K CB -0.319 32.163 32.500 -0.031 0.000 0.714 67 K HN 0.503 nan 8.250 nan 0.000 0.440 68 Q N -0.484 119.301 119.800 -0.024 0.000 2.508 68 Q HA -0.130 4.216 4.340 0.009 0.000 0.214 68 Q C 0.802 176.660 176.000 -0.238 0.000 0.979 68 Q CA 1.193 56.926 55.803 -0.118 0.000 0.911 68 Q CB 0.015 28.659 28.738 -0.156 0.000 0.969 68 Q HN 0.399 nan 8.270 nan 0.000 0.504 69 Y N -1.117 119.119 120.300 -0.107 0.000 2.458 69 Y HA 0.100 4.655 4.550 0.009 0.000 0.254 69 Y C 1.888 177.706 175.900 -0.137 0.000 1.120 69 Y CA 0.027 58.053 58.100 -0.122 0.000 1.282 69 Y CB 0.384 38.748 38.460 -0.161 0.000 1.109 69 Y HN -0.058 nan 8.280 nan 0.000 0.526 70 K N 1.000 121.380 120.400 -0.033 0.000 2.074 70 K HA -0.265 4.060 4.320 0.009 0.000 0.209 70 K C 2.213 178.697 176.600 -0.193 0.000 1.048 70 K CA 1.512 57.717 56.287 -0.135 0.000 0.926 70 K CB -0.222 32.213 32.500 -0.109 0.000 0.713 70 K HN 0.284 nan 8.250 nan 0.000 0.444 71 A N 0.480 123.273 122.820 -0.046 0.000 1.908 71 A HA -0.133 4.192 4.320 0.009 0.000 0.218 71 A C 2.203 179.780 177.584 -0.011 0.000 1.181 71 A CA 1.939 53.993 52.037 0.029 0.000 0.627 71 A CB -0.614 18.394 19.000 0.013 0.000 0.818 71 A HN 0.201 nan 8.150 nan 0.000 0.445 72 V N -0.540 119.346 119.914 -0.047 0.000 2.548 72 V HA -0.173 3.953 4.120 0.009 0.000 0.249 72 V C 2.474 178.491 176.094 -0.128 0.000 1.055 72 V CA 1.574 63.850 62.300 -0.040 0.000 1.065 72 V CB -0.903 30.941 31.823 0.035 0.000 0.681 72 V HN 0.343 nan 8.190 nan 0.000 0.462 73 V N -0.684 119.107 119.914 -0.205 0.000 2.237 73 V HA -0.272 3.853 4.120 0.009 0.000 0.245 73 V C 2.339 178.150 176.094 -0.471 0.000 1.046 73 V CA 2.205 64.215 62.300 -0.484 0.000 1.007 73 V CB -0.831 30.797 31.823 -0.324 0.000 0.638 73 V HN 0.438 nan 8.190 nan 0.000 0.445 74 Y N 0.741 120.907 120.300 -0.223 0.000 2.097 74 Y HA -0.246 4.310 4.550 0.009 0.000 0.282 74 Y C 3.044 178.837 175.900 -0.179 0.000 1.152 74 Y CA 1.432 59.411 58.100 -0.201 0.000 1.136 74 Y CB -1.441 36.945 38.460 -0.123 0.000 0.975 74 Y HN 0.294 nan 8.280 nan 0.000 0.498 75 S N 0.126 115.851 115.700 0.041 0.000 2.372 75 S HA -0.275 4.201 4.470 0.009 0.000 0.227 75 S C 1.999 176.565 174.600 -0.057 0.000 1.044 75 S CA 1.902 60.097 58.200 -0.007 0.000 1.050 75 S CB -0.582 62.615 63.200 -0.004 0.000 0.901 75 S HN 0.594 nan 8.310 nan 0.000 0.447 76 N N -0.209 118.415 118.700 -0.126 0.000 2.120 76 N HA -0.098 4.647 4.740 0.009 0.000 0.188 76 N C 1.748 177.181 175.510 -0.129 0.000 1.024 76 N CA 1.889 54.857 53.050 -0.136 0.000 0.852 76 N CB -0.398 37.931 38.487 -0.265 0.000 1.003 76 N HN 0.516 nan 8.380 nan 0.000 0.424 77 T N 1.986 116.409 114.554 -0.219 0.000 2.643 77 T HA -0.052 4.303 4.350 0.009 0.000 0.264 77 T C 2.130 176.754 174.700 -0.127 0.000 1.045 77 T CA 0.806 62.810 62.100 -0.161 0.000 1.155 77 T CB -0.289 68.478 68.868 -0.168 0.000 0.863 77 T HN 0.160 nan 8.240 nan 0.000 0.420 78 I N 1.208 121.714 120.570 -0.105 0.000 2.118 78 I HA -0.241 3.934 4.170 0.009 0.000 0.241 78 I C 2.926 178.992 176.117 -0.086 0.000 1.070 78 I CA 1.255 62.494 61.300 -0.103 0.000 1.327 78 I CB -0.484 37.467 38.000 -0.083 0.000 1.034 78 I HN 0.170 nan 8.210 nan 0.000 0.405 79 Q N 0.401 120.171 119.800 -0.050 0.000 2.181 79 Q HA -0.159 4.187 4.340 0.009 0.000 0.205 79 Q C 2.437 178.434 176.000 -0.004 0.000 0.980 79 Q CA 1.624 57.417 55.803 -0.016 0.000 0.862 79 Q CB -0.489 28.253 28.738 0.008 0.000 0.905 79 Q HN 0.476 nan 8.270 nan 0.000 0.429 80 S N 0.766 116.455 115.700 -0.018 0.000 2.355 80 S HA -0.109 4.366 4.470 0.009 0.000 0.222 80 S C 1.880 176.475 174.600 -0.008 0.000 1.031 80 S CA 0.842 59.048 58.200 0.010 0.000 0.993 80 S CB -0.216 62.977 63.200 -0.011 0.000 0.859 80 S HN 0.283 nan 8.310 nan 0.000 0.453 81 I N 2.358 122.870 120.570 -0.097 0.000 2.179 81 I HA -0.105 4.071 4.170 0.009 0.000 0.242 81 I C 1.844 177.927 176.117 -0.056 0.000 1.088 81 I CA 1.140 62.386 61.300 -0.090 0.000 1.357 81 I CB -0.504 37.410 38.000 -0.143 0.000 1.051 81 I HN 0.252 nan 8.210 nan 0.000 0.409 82 I N 0.608 121.109 120.570 -0.116 0.000 2.194 82 I HA -0.355 3.820 4.170 0.009 0.000 0.246 82 I C 2.585 178.698 176.117 -0.007 0.000 1.093 82 I CA 1.461 62.671 61.300 -0.151 0.000 1.355 82 I CB -0.780 37.129 38.000 -0.152 0.000 1.046 82 I HN 0.324 nan 8.210 nan 0.000 0.413 83 A N 1.040 123.883 122.820 0.038 0.000 1.902 83 A HA -0.185 4.140 4.320 0.009 0.000 0.217 83 A C 2.269 179.849 177.584 -0.006 0.000 1.181 83 A CA 1.598 53.682 52.037 0.079 0.000 0.623 83 A CB -0.781 18.320 19.000 0.167 0.000 0.818 83 A HN 0.395 nan 8.150 nan 0.000 0.443 84 I N -0.451 120.164 120.570 0.075 0.000 2.202 84 I HA -0.238 3.938 4.170 0.009 0.000 0.242 84 I C 2.344 178.407 176.117 -0.089 0.000 1.091 84 I CA 1.186 62.506 61.300 0.033 0.000 1.368 84 I CB -0.320 37.881 38.000 0.335 0.000 1.058 84 I HN 0.305 nan 8.210 nan 0.000 0.410 85 I N 0.507 121.090 120.570 0.021 0.000 2.127 85 I HA -0.309 3.866 4.170 0.009 0.000 0.241 85 I C 2.735 178.882 176.117 0.049 0.000 1.075 85 I CA 1.503 62.845 61.300 0.070 0.000 1.334 85 I CB -0.447 37.624 38.000 0.120 0.000 1.040 85 I HN 0.163 nan 8.210 nan 0.000 0.405 86 R N 0.681 121.235 120.500 0.090 0.000 2.139 86 R HA -0.204 4.141 4.340 0.009 0.000 0.243 86 R C 2.302 178.551 176.300 -0.086 0.000 1.145 86 R CA 1.524 57.662 56.100 0.064 0.000 0.976 86 R CB -0.516 29.838 30.300 0.091 0.000 0.866 86 R HN 0.425 nan 8.270 nan 0.000 0.449 87 A N 0.815 123.482 122.820 -0.256 0.000 2.015 87 A HA -0.109 4.216 4.320 0.009 0.000 0.219 87 A C 2.121 179.556 177.584 -0.249 0.000 1.163 87 A CA 0.921 52.705 52.037 -0.423 0.000 0.646 87 A CB -0.322 17.938 19.000 -1.234 0.000 0.806 87 A HN 0.183 nan 8.150 nan 0.000 0.448 88 M N -0.521 118.961 119.600 -0.196 0.000 2.082 88 M HA -0.179 4.307 4.480 0.009 0.000 0.258 88 M C 2.333 178.552 176.300 -0.135 0.000 1.069 88 M CA 1.640 56.839 55.300 -0.169 0.000 1.102 88 M CB -0.744 31.700 32.600 -0.260 0.000 1.336 88 M HN 0.539 nan 8.290 nan 0.000 0.404 89 G N 0.373 109.105 108.800 -0.113 0.000 2.480 89 G HA2 -0.236 3.729 3.960 0.009 0.000 0.216 89 G HA3 -0.236 3.729 3.960 0.009 0.000 0.216 89 G C 1.508 176.374 174.900 -0.057 0.000 1.200 89 G CA 0.804 45.857 45.100 -0.078 0.000 0.782 89 G HN 0.435 nan 8.290 nan 0.000 0.554 90 R N -0.105 120.364 120.500 -0.052 0.000 2.193 90 R HA 0.115 4.460 4.340 0.009 0.000 0.229 90 R C 2.404 178.693 176.300 -0.018 0.000 1.110 90 R CA 0.562 56.645 56.100 -0.029 0.000 0.988 90 R CB -0.303 29.986 30.300 -0.019 0.000 0.871 90 R HN 0.356 nan 8.270 nan 0.000 0.458 91 L N 0.293 121.499 121.223 -0.029 0.000 2.416 91 L HA 0.066 4.411 4.340 0.009 0.000 0.216 91 L C 0.218 177.079 176.870 -0.015 0.000 1.098 91 L CA 0.345 55.181 54.840 -0.007 0.000 0.840 91 L CB 0.035 42.099 42.059 0.009 0.000 0.981 91 L HN 0.102 nan 8.230 nan 0.000 0.462 92 K N 0.719 121.097 120.400 -0.036 0.000 3.224 92 K HA -0.109 4.217 4.320 0.009 0.000 0.270 92 K C -0.667 175.906 176.600 -0.044 0.000 1.165 92 K CA 0.276 56.541 56.287 -0.037 0.000 0.801 92 K CB -1.793 30.696 32.500 -0.018 0.000 1.286 92 K HN 0.207 nan 8.250 nan 0.000 0.500 93 I N 1.765 122.289 120.570 -0.076 0.000 2.437 93 I HA 0.158 4.333 4.170 0.009 0.000 0.279 93 I C 0.041 176.060 176.117 -0.163 0.000 1.028 93 I CA -0.884 60.366 61.300 -0.083 0.000 1.142 93 I CB 1.084 39.050 38.000 -0.057 0.000 1.266 93 I HN 0.050 nan 8.210 nan 0.000 0.461 94 D N 5.134 125.464 120.400 -0.116 0.000 2.357 94 D HA 0.215 4.860 4.640 0.009 0.000 0.242 94 D C 0.030 176.254 176.300 -0.126 0.000 1.153 94 D CA 0.131 54.047 54.000 -0.139 0.000 0.918 94 D CB 0.643 41.430 40.800 -0.022 0.000 1.181 94 D HN 0.034 nan 8.370 nan 0.000 0.435 95 F N 0.210 120.177 119.950 0.029 0.000 2.539 95 F HA 0.189 4.721 4.527 0.009 0.000 0.340 95 F C 2.019 177.830 175.800 0.019 0.000 1.185 95 F CA 0.145 58.162 58.000 0.028 0.000 1.333 95 F CB 0.199 39.216 39.000 0.029 0.000 1.152 95 F HN 0.384 nan 8.300 nan 0.000 0.602 96 G N -0.122 108.817 108.800 0.231 0.000 2.421 96 G HA2 -0.158 3.807 3.960 0.009 0.000 0.216 96 G HA3 -0.158 3.807 3.960 0.009 0.000 0.216 96 G C -0.027 174.940 174.900 0.111 0.000 1.171 96 G CA 0.737 45.909 45.100 0.120 0.000 0.775 96 G HN 0.539 nan 8.290 nan 0.000 0.543 97 D N -0.685 119.787 120.400 0.119 0.000 2.308 97 D HA 0.564 5.209 4.640 0.009 0.000 0.242 97 D C 1.085 177.427 176.300 0.070 0.000 1.059 97 D CA -0.165 53.870 54.000 0.060 0.000 0.830 97 D CB 1.742 42.545 40.800 0.005 0.000 1.161 97 D HN 0.017 nan 8.370 nan 0.000 0.494 98 A N 3.295 126.157 122.820 0.071 0.000 2.121 98 A HA 0.052 4.377 4.320 0.009 0.000 0.218 98 A C 1.927 179.489 177.584 -0.037 0.000 1.154 98 A CA 1.434 53.518 52.037 0.078 0.000 0.679 98 A CB -0.338 18.709 19.000 0.078 0.000 0.795 98 A HN 0.619 nan 8.150 nan 0.000 0.458 99 A N -0.325 122.459 122.820 -0.061 0.000 2.131 99 A HA -0.144 4.181 4.320 0.009 0.000 0.220 99 A C 2.084 179.554 177.584 -0.191 0.000 1.158 99 A CA 1.177 53.158 52.037 -0.093 0.000 0.665 99 A CB -0.381 18.579 19.000 -0.067 0.000 0.795 99 A HN 0.396 nan 8.150 nan 0.000 0.460 100 R N -0.630 119.658 120.500 -0.354 0.000 2.153 100 R HA 0.072 4.417 4.340 0.009 0.000 0.218 100 R C 2.342 178.110 176.300 -0.887 0.000 1.072 100 R CA 1.089 56.772 56.100 -0.695 0.000 0.990 100 R CB -0.998 28.659 30.300 -1.072 0.000 0.889 100 R HN 0.520 nan 8.270 nan 0.000 0.452 101 A N 1.767 124.197 122.820 -0.652 0.000 1.948 101 A HA -0.214 4.111 4.320 0.009 0.000 0.220 101 A C 1.495 179.030 177.584 -0.082 0.000 1.177 101 A CA 1.924 53.855 52.037 -0.178 0.000 0.636 101 A CB -0.322 18.732 19.000 0.090 0.000 0.815 101 A HN 0.176 nan 8.150 nan 0.000 0.449 102 D N 0.360 120.697 120.400 -0.106 0.000 2.081 102 D HA -0.139 4.506 4.640 0.009 0.000 0.194 102 D C 1.538 177.807 176.300 -0.051 0.000 0.986 102 D CA 1.437 55.406 54.000 -0.051 0.000 0.837 102 D CB -0.654 40.112 40.800 -0.055 0.000 0.985 102 D HN 0.349 nan 8.370 nan 0.000 0.448 103 D N 0.458 120.792 120.400 -0.110 0.000 2.157 103 D HA -0.216 4.430 4.640 0.009 0.000 0.191 103 D C 1.960 178.227 176.300 -0.056 0.000 1.004 103 D CA 1.738 55.680 54.000 -0.097 0.000 0.854 103 D CB -0.361 40.352 40.800 -0.146 0.000 0.936 103 D HN 0.176 nan 8.370 nan 0.000 0.446 104 A N 1.516 124.297 122.820 -0.065 0.000 1.873 104 A HA -0.262 4.063 4.320 0.009 0.000 0.218 104 A C 2.167 179.910 177.584 0.265 0.000 1.193 104 A CA 2.631 54.728 52.037 0.100 0.000 0.629 104 A CB -0.673 18.508 19.000 0.302 0.000 0.826 104 A HN 0.427 nan 8.150 nan 0.000 0.447 105 R N -0.978 119.682 120.500 0.267 0.000 2.115 105 R HA -0.126 4.219 4.340 0.009 0.000 0.226 105 R C 2.045 178.486 176.300 0.236 0.000 1.100 105 R CA 1.605 57.898 56.100 0.322 0.000 0.980 105 R CB -0.491 29.900 30.300 0.151 0.000 0.875 105 R HN 0.455 nan 8.270 nan 0.000 0.445 106 Q N 1.335 121.202 119.800 0.111 0.000 2.291 106 Q HA -0.100 4.245 4.340 0.009 0.000 0.206 106 Q C 1.891 177.915 176.000 0.041 0.000 0.976 106 Q CA 1.084 56.922 55.803 0.059 0.000 0.875 106 Q CB -0.112 28.633 28.738 0.012 0.000 0.927 106 Q HN 0.459 nan 8.270 nan 0.000 0.450 107 L N -0.668 120.560 121.223 0.009 0.000 2.005 107 L HA -0.024 4.321 4.340 0.009 0.000 0.207 107 L C 1.684 178.497 176.870 -0.094 0.000 1.072 107 L CA 1.784 56.550 54.840 -0.123 0.000 0.744 107 L CB -0.771 41.103 42.059 -0.309 0.000 0.895 107 L HN 0.254 nan 8.230 nan 0.000 0.433 108 F N -0.845 119.109 119.950 0.006 0.000 2.095 108 F HA -0.199 4.333 4.527 0.009 0.000 0.298 108 F C 2.459 178.259 175.800 0.001 0.000 1.104 108 F CA 1.763 59.767 58.000 0.006 0.000 1.232 108 F CB -1.219 37.789 39.000 0.013 0.000 0.987 108 F HN -0.101 nan 8.300 nan 0.000 0.475 109 V N 0.336 120.374 119.914 0.207 0.000 2.282 109 V HA -0.313 3.812 4.120 0.009 0.000 0.249 109 V C 2.395 178.528 176.094 0.065 0.000 1.057 109 V CA 1.820 64.184 62.300 0.106 0.000 1.032 109 V CB -0.700 31.168 31.823 0.075 0.000 0.645 109 V HN 0.337 nan 8.190 nan 0.000 0.447 110 L N -0.601 120.648 121.223 0.042 0.000 2.141 110 L HA -0.108 4.237 4.340 0.009 0.000 0.209 110 L C 2.611 179.481 176.870 -0.001 0.000 1.094 110 L CA 1.235 56.081 54.840 0.009 0.000 0.763 110 L CB -0.587 41.462 42.059 -0.017 0.000 0.908 110 L HN 0.374 nan 8.230 nan 0.000 0.437 111 A N 0.043 122.862 122.820 -0.002 0.000 1.845 111 A HA -0.132 4.193 4.320 0.009 0.000 0.215 111 A C 2.116 179.709 177.584 0.016 0.000 1.195 111 A CA 1.598 53.627 52.037 -0.014 0.000 0.616 111 A CB -1.315 17.668 19.000 -0.029 0.000 0.832 111 A HN 0.410 nan 8.150 nan 0.000 0.443 112 G N -1.499 107.329 108.800 0.046 0.000 3.094 112 G HA2 0.309 4.274 3.960 0.009 0.000 0.208 112 G HA3 0.309 4.274 3.960 0.009 0.000 0.208 112 G C 0.857 175.776 174.900 0.031 0.000 1.189 112 G CA 0.954 46.081 45.100 0.045 0.000 0.856 112 G HN 0.813 nan 8.290 nan 0.000 0.510 113 A N -0.571 122.263 122.820 0.024 0.000 2.138 113 A HA 0.769 5.094 4.320 0.009 0.000 0.203 113 A C 1.493 179.087 177.584 0.017 0.000 1.286 113 A CA 0.814 52.861 52.037 0.018 0.000 0.929 113 A CB 0.101 19.111 19.000 0.017 0.000 0.975 113 A HN 0.635 nan 8.150 nan 0.000 0.480 114 A N 0.769 123.599 122.820 0.017 0.000 2.386 114 A HA 0.480 4.806 4.320 0.009 0.000 0.248 114 A C 0.072 177.678 177.584 0.035 0.000 1.082 114 A CA -0.240 51.814 52.037 0.029 0.000 0.789 114 A CB 0.041 19.047 19.000 0.011 0.000 1.025 114 A HN 0.524 nan 8.150 nan 0.000 0.490 115 E N 0.626 120.859 120.200 0.054 0.000 2.345 115 E HA 0.191 4.546 4.350 0.009 0.000 0.259 115 E C -0.548 176.100 176.600 0.079 0.000 1.117 115 E CA -0.435 55.996 56.400 0.053 0.000 0.913 115 E CB 0.651 30.378 29.700 0.044 0.000 1.057 115 E HN 0.693 nan 8.360 nan 0.000 0.432 116 E N -0.134 120.108 120.200 0.069 0.000 2.324 116 E HA 0.186 4.542 4.350 0.009 0.000 0.271 116 E C 0.512 177.193 176.600 0.135 0.000 1.028 116 E CA 0.481 56.933 56.400 0.087 0.000 0.890 116 E CB 0.725 30.454 29.700 0.049 0.000 1.004 116 E HN 0.803 nan 8.360 nan 0.000 0.431 117 G N 3.444 112.373 108.800 0.215 0.000 2.339 117 G HA2 -0.269 3.696 3.960 0.009 0.000 0.209 117 G HA3 -0.269 3.696 3.960 0.009 0.000 0.209 117 G C -0.243 174.907 174.900 0.417 0.000 1.015 117 G CA -0.321 44.948 45.100 0.281 0.000 0.635 117 G HN 0.492 nan 8.290 nan 0.000 0.499 118 F N 1.609 121.626 119.950 0.111 0.000 2.507 118 F HA 0.873 5.405 4.527 0.009 0.000 0.327 118 F C -0.004 175.614 175.800 -0.303 0.000 1.068 118 F CA -1.129 56.860 58.000 -0.018 0.000 0.965 118 F CB 1.786 40.774 39.000 -0.019 0.000 1.192 118 F HN 0.146 nan 8.300 nan 0.000 0.476 119 M N 5.206 124.076 119.600 -1.215 0.000 2.267 119 M HA 0.329 4.814 4.480 0.009 0.000 0.289 119 M C -1.103 174.669 176.300 -0.879 0.000 1.043 119 M CA -0.508 54.204 55.300 -0.980 0.000 0.928 119 M CB 1.720 33.539 32.600 -1.302 0.000 1.613 119 M HN 0.784 nan 8.290 nan 0.000 0.450 120 T N 1.878 116.245 114.554 -0.310 0.000 2.913 120 T HA 0.481 4.837 4.350 0.009 0.000 0.297 120 T C 1.101 175.709 174.700 -0.153 0.000 1.029 120 T CA -0.140 61.912 62.100 -0.079 0.000 1.104 120 T CB 1.384 70.289 68.868 0.063 0.000 0.964 120 T HN 0.758 nan 8.240 nan 0.000 0.532 121 A N 0.707 123.475 122.820 -0.086 0.000 2.070 121 A HA -0.060 4.266 4.320 0.009 0.000 0.220 121 A C 2.251 179.795 177.584 -0.066 0.000 1.159 121 A CA 1.522 53.509 52.037 -0.083 0.000 0.656 121 A CB -0.840 18.135 19.000 -0.042 0.000 0.800 121 A HN 1.028 nan 8.150 nan 0.000 0.453 122 E N -0.428 119.745 120.200 -0.045 0.000 2.028 122 E HA -0.169 4.186 4.350 0.009 0.000 0.190 122 E C 1.934 178.499 176.600 -0.058 0.000 0.984 122 E CA 1.249 57.626 56.400 -0.039 0.000 0.800 122 E CB -0.224 29.464 29.700 -0.019 0.000 0.758 122 E HN 0.413 nan 8.360 nan 0.000 0.448 123 L N 1.385 122.564 121.223 -0.073 0.000 2.042 123 L HA -0.159 4.186 4.340 0.009 0.000 0.210 123 L C 2.306 179.108 176.870 -0.113 0.000 1.076 123 L CA 2.339 57.122 54.840 -0.095 0.000 0.749 123 L CB -1.002 40.985 42.059 -0.120 0.000 0.893 123 L HN 0.207 nan 8.230 nan 0.000 0.432 124 A N -0.399 122.340 122.820 -0.134 0.000 1.859 124 A HA -0.163 4.162 4.320 0.009 0.000 0.217 124 A C 2.396 179.930 177.584 -0.084 0.000 1.198 124 A CA 1.995 53.955 52.037 -0.130 0.000 0.629 124 A CB -1.743 17.169 19.000 -0.147 0.000 0.830 124 A HN 0.540 nan 8.150 nan 0.000 0.446 125 G N -0.850 107.909 108.800 -0.068 0.000 2.450 125 G HA2 -0.128 3.837 3.960 0.009 0.000 0.220 125 G HA3 -0.128 3.837 3.960 0.009 0.000 0.220 125 G C 1.472 176.347 174.900 -0.042 0.000 1.130 125 G CA 1.370 46.442 45.100 -0.047 0.000 0.760 125 G HN 0.374 nan 8.290 nan 0.000 0.557 126 V N 1.031 120.913 119.914 -0.053 0.000 2.358 126 V HA -0.118 4.007 4.120 0.009 0.000 0.246 126 V C 2.757 178.824 176.094 -0.045 0.000 1.047 126 V CA 1.393 63.661 62.300 -0.054 0.000 1.035 126 V CB -0.393 31.392 31.823 -0.064 0.000 0.658 126 V HN 0.390 nan 8.190 nan 0.000 0.452 127 I N -0.150 120.386 120.570 -0.056 0.000 2.127 127 I HA -0.275 3.900 4.170 0.009 0.000 0.241 127 I C 2.628 178.764 176.117 0.031 0.000 1.075 127 I CA 1.762 63.036 61.300 -0.044 0.000 1.334 127 I CB -0.513 37.429 38.000 -0.096 0.000 1.040 127 I HN 0.289 nan 8.210 nan 0.000 0.405 128 K N 0.761 121.174 120.400 0.021 0.000 2.020 128 K HA -0.227 4.098 4.320 0.009 0.000 0.212 128 K C 2.230 178.879 176.600 0.081 0.000 1.050 128 K CA 1.667 57.996 56.287 0.069 0.000 0.929 128 K CB -0.383 32.129 32.500 0.020 0.000 0.714 128 K HN 0.343 nan 8.250 nan 0.000 0.443 129 R N 0.807 121.323 120.500 0.028 0.000 2.081 129 R HA -0.076 4.270 4.340 0.009 0.000 0.235 129 R C 2.511 178.827 176.300 0.027 0.000 1.131 129 R CA 1.110 57.214 56.100 0.006 0.000 0.960 129 R CB -0.456 29.827 30.300 -0.029 0.000 0.856 129 R HN 0.171 nan 8.270 nan 0.000 0.436 130 L N -0.538 120.715 121.223 0.050 0.000 2.027 130 L HA -0.166 4.179 4.340 0.009 0.000 0.206 130 L C 2.451 179.445 176.870 0.206 0.000 1.074 130 L CA 1.268 56.163 54.840 0.092 0.000 0.745 130 L CB -0.435 41.668 42.059 0.074 0.000 0.898 130 L HN 0.422 nan 8.230 nan 0.000 0.433 131 W N 1.183 122.465 121.300 -0.030 0.000 2.358 131 W HA -0.212 4.453 4.660 0.009 0.000 0.303 131 W C 1.965 178.461 176.519 -0.038 0.000 1.208 131 W CA 0.723 58.039 57.345 -0.048 0.000 1.274 131 W CB 0.194 29.603 29.460 -0.085 0.000 1.138 131 W HN 0.008 nan 8.180 nan 0.000 0.515 132 K N 0.810 121.187 120.400 -0.038 0.000 2.555 132 K HA -0.090 4.235 4.320 0.009 0.000 0.193 132 K C -0.339 176.188 176.600 -0.123 0.000 1.032 132 K CA 0.720 56.906 56.287 -0.168 0.000 1.004 132 K CB -0.954 31.498 32.500 -0.080 0.000 0.804 132 K HN 0.255 nan 8.250 nan 0.000 0.496 133 D N 0.223 120.598 120.400 -0.042 0.000 2.351 133 D HA -0.021 4.624 4.640 0.009 0.000 0.251 133 D C 1.234 177.535 176.300 0.001 0.000 1.137 133 D CA 0.061 54.071 54.000 0.017 0.000 0.879 133 D CB 1.143 42.014 40.800 0.120 0.000 1.181 133 D HN -0.076 nan 8.370 nan 0.000 0.448 134 S N 2.638 118.343 115.700 0.008 0.000 2.389 134 S HA -0.217 4.258 4.470 0.009 0.000 0.231 134 S C 1.896 176.519 174.600 0.038 0.000 1.052 134 S CA 2.007 60.211 58.200 0.007 0.000 1.053 134 S CB -0.694 62.517 63.200 0.019 0.000 0.886 134 S HN 0.672 nan 8.310 nan 0.000 0.456 135 G N 0.390 109.243 108.800 0.089 0.000 2.404 135 G HA2 -0.030 3.935 3.960 0.009 0.000 0.213 135 G HA3 -0.030 3.935 3.960 0.009 0.000 0.213 135 G C 1.515 176.475 174.900 0.099 0.000 1.189 135 G CA 0.766 45.918 45.100 0.085 0.000 0.796 135 G HN 0.468 nan 8.290 nan 0.000 0.532 136 V N 0.933 120.954 119.914 0.179 0.000 2.233 136 V HA -0.303 3.822 4.120 0.009 0.000 0.252 136 V C 3.032 179.260 176.094 0.222 0.000 1.063 136 V CA 2.240 64.674 62.300 0.223 0.000 1.032 136 V CB -0.614 31.382 31.823 0.289 0.000 0.645 136 V HN 0.299 nan 8.190 nan 0.000 0.446 137 Q N -0.356 119.500 119.800 0.093 0.000 2.096 137 Q HA -0.259 4.086 4.340 0.009 0.000 0.208 137 Q C 2.447 178.549 176.000 0.170 0.000 0.993 137 Q CA 2.278 58.115 55.803 0.056 0.000 0.862 137 Q CB -0.877 27.791 28.738 -0.118 0.000 0.915 137 Q HN 0.704 nan 8.270 nan 0.000 0.416 138 A N 0.124 123.011 122.820 0.110 0.000 1.940 138 A HA -0.218 4.107 4.320 0.009 0.000 0.219 138 A C 2.528 180.197 177.584 0.143 0.000 1.176 138 A CA 1.630 53.726 52.037 0.098 0.000 0.631 138 A CB -1.133 17.902 19.000 0.058 0.000 0.814 138 A HN 0.524 nan 8.150 nan 0.000 0.446 139 C N -1.856 117.556 119.300 0.187 0.000 2.489 139 C HA -0.034 4.432 4.460 0.009 0.000 0.279 139 C C 2.386 177.633 174.990 0.428 0.000 1.266 139 C CA 0.999 60.169 59.018 0.252 0.000 1.707 139 C CB -1.493 26.348 27.740 0.168 0.000 2.059 139 C HN 0.678 nan 8.230 nan 0.000 0.481 140 F N 2.906 123.051 119.950 0.325 0.000 2.087 140 F HA -0.181 4.351 4.527 0.009 0.000 0.299 140 F C 1.959 177.870 175.800 0.184 0.000 1.100 140 F CA 2.340 60.550 58.000 0.349 0.000 1.226 140 F CB -0.722 38.530 39.000 0.420 0.000 0.983 140 F HN 0.297 nan 8.300 nan 0.000 0.479 141 N N 0.657 119.376 118.700 0.032 0.000 2.609 141 N HA -0.078 4.667 4.740 0.009 0.000 0.190 141 N C 0.801 176.243 175.510 -0.114 0.000 1.157 141 N CA 0.743 53.718 53.050 -0.124 0.000 0.918 141 N CB -0.310 38.184 38.487 0.011 0.000 0.978 141 N HN 0.511 nan 8.380 nan 0.000 0.448 142 R N -0.315 120.160 120.500 -0.042 0.000 2.577 142 R HA 0.141 4.486 4.340 0.009 0.000 0.344 142 R C 1.340 177.554 176.300 -0.144 0.000 1.037 142 R CA 0.021 56.107 56.100 -0.023 0.000 1.102 142 R CB 0.246 30.601 30.300 0.091 0.000 1.313 142 R HN 0.118 nan 8.270 nan 0.000 0.561 143 S N 1.612 117.031 115.700 -0.468 0.000 2.520 143 S HA -0.233 4.242 4.470 0.009 0.000 0.249 143 S C 1.869 176.046 174.600 -0.705 0.000 0.983 143 S CA 1.017 58.517 58.200 -1.166 0.000 0.958 143 S CB -0.288 62.295 63.200 -1.028 0.000 0.750 143 S HN 0.478 nan 8.310 nan 0.000 0.527 144 R N 0.873 121.158 120.500 -0.358 0.000 2.235 144 R HA 0.112 4.457 4.340 0.009 0.000 0.213 144 R C 1.621 177.839 176.300 -0.136 0.000 1.059 144 R CA 1.247 57.211 56.100 -0.227 0.000 0.997 144 R CB -0.398 29.795 30.300 -0.178 0.000 0.884 144 R HN 0.504 nan 8.270 nan 0.000 0.462 145 E N 0.593 120.741 120.200 -0.087 0.000 2.086 145 E HA -0.053 4.302 4.350 0.009 0.000 0.190 145 E C 0.415 177.108 176.600 0.154 0.000 0.975 145 E CA 1.058 57.491 56.400 0.055 0.000 0.813 145 E CB -0.109 29.661 29.700 0.117 0.000 0.768 145 E HN 0.461 nan 8.360 nan 0.000 0.457 146 Y N -0.372 119.931 120.300 0.005 0.000 2.979 146 Y HA 0.404 4.959 4.550 0.009 0.000 0.458 146 Y C 0.278 176.188 175.900 0.018 0.000 1.310 146 Y CA -0.669 57.443 58.100 0.018 0.000 1.777 146 Y CB 0.131 38.612 38.460 0.035 0.000 1.606 146 Y HN -0.326 nan 8.280 nan 0.000 0.769 147 Q N 0.868 120.821 119.800 0.255 0.000 2.483 147 Q HA 0.396 4.741 4.340 0.009 0.000 0.245 147 Q C -2.106 173.977 176.000 0.139 0.000 0.902 147 Q CA -0.346 55.518 55.803 0.102 0.000 0.767 147 Q CB 2.294 31.098 28.738 0.110 0.000 1.341 147 Q HN 0.683 nan 8.270 nan 0.000 0.453 148 L N 2.025 123.263 121.223 0.025 0.000 2.341 148 L HA 0.557 4.902 4.340 0.009 0.000 0.267 148 L C -0.669 176.244 176.870 0.072 0.000 1.009 148 L CA -0.388 54.505 54.840 0.088 0.000 0.819 148 L CB 1.810 43.902 42.059 0.055 0.000 1.323 148 L HN 0.321 nan 8.230 nan 0.000 0.425 149 N N 2.206 120.969 118.700 0.106 0.000 2.497 149 N HA 0.048 4.794 4.740 0.009 0.000 0.268 149 N C 0.423 175.996 175.510 0.106 0.000 1.171 149 N CA -0.049 53.060 53.050 0.099 0.000 0.948 149 N CB 0.793 39.351 38.487 0.118 0.000 1.069 149 N HN 0.594 nan 8.380 nan 0.000 0.460 150 D N 0.828 121.273 120.400 0.074 0.000 2.149 150 D HA -0.137 4.508 4.640 0.009 0.000 0.194 150 D C 0.445 176.795 176.300 0.083 0.000 1.001 150 D CA 1.545 55.584 54.000 0.067 0.000 0.849 150 D CB 0.123 40.942 40.800 0.033 0.000 0.939 150 D HN 0.399 nan 8.370 nan 0.000 0.449 151 S N 0.240 115.983 115.700 0.072 0.000 2.710 151 S HA 0.259 4.734 4.470 0.009 0.000 0.224 151 S C 1.612 176.317 174.600 0.174 0.000 0.948 151 S CA 0.142 58.363 58.200 0.036 0.000 0.949 151 S CB 0.498 63.622 63.200 -0.127 0.000 0.778 151 S HN 0.301 nan 8.310 nan 0.000 0.498 152 A N 2.629 125.559 122.820 0.183 0.000 1.834 152 A HA -0.028 4.297 4.320 0.009 0.000 0.216 152 A C 2.417 179.983 177.584 -0.030 0.000 1.203 152 A CA 1.756 53.863 52.037 0.116 0.000 0.621 152 A CB -1.425 17.690 19.000 0.192 0.000 0.841 152 A HN 0.589 nan 8.150 nan 0.000 0.446 153 A N -1.914 120.948 122.820 0.069 0.000 1.978 153 A HA -0.155 4.170 4.320 0.009 0.000 0.220 153 A C 2.126 179.744 177.584 0.056 0.000 1.170 153 A CA 1.889 53.951 52.037 0.042 0.000 0.636 153 A CB -0.895 18.296 19.000 0.318 0.000 0.810 153 A HN 0.845 nan 8.150 nan 0.000 0.448 154 Y N -0.915 119.350 120.300 -0.058 0.000 2.128 154 Y HA -0.302 4.253 4.550 0.008 0.000 0.284 154 Y C 2.102 177.883 175.900 -0.199 0.000 1.154 154 Y CA 2.312 60.310 58.100 -0.170 0.000 1.149 154 Y CB -0.389 37.873 38.460 -0.331 0.000 0.976 154 Y HN 0.375 nan 8.280 nan 0.000 0.505 155 Y N -0.588 119.721 120.300 0.016 0.000 2.314 155 Y HA -0.083 4.472 4.550 0.008 0.000 0.294 155 Y C 2.323 178.081 175.900 -0.236 0.000 1.119 155 Y CA 1.090 59.123 58.100 -0.111 0.000 1.179 155 Y CB -0.581 37.869 38.460 -0.017 0.000 1.025 155 Y HN 0.093 nan 8.280 nan 0.000 0.541 156 L N -0.128 120.977 121.223 -0.196 0.000 2.017 156 L HA -0.246 4.100 4.340 0.009 0.000 0.208 156 L C 1.856 178.639 176.870 -0.146 0.000 1.073 156 L CA 1.307 55.852 54.840 -0.493 0.000 0.745 156 L CB -0.509 40.638 42.059 -1.520 0.000 0.894 156 L HN 0.253 nan 8.230 nan 0.000 0.432 157 N N -0.047 118.683 118.700 0.051 0.000 2.453 157 N HA -0.135 4.610 4.740 0.009 0.000 0.183 157 N C 0.483 175.983 175.510 -0.016 0.000 1.041 157 N CA 1.083 54.219 53.050 0.143 0.000 0.900 157 N CB -0.133 38.423 38.487 0.116 0.000 0.961 157 N HN 0.362 nan 8.380 nan 0.000 0.443 158 D N -0.287 120.044 120.400 -0.115 0.000 2.424 158 D HA 0.080 4.725 4.640 0.009 0.000 0.220 158 D C 1.554 177.789 176.300 -0.108 0.000 1.150 158 D CA -0.264 53.647 54.000 -0.149 0.000 0.831 158 D CB 0.235 40.859 40.800 -0.294 0.000 0.981 158 D HN 0.005 nan 8.370 nan 0.000 0.500 159 L N 0.813 121.987 121.223 -0.081 0.000 2.043 159 L HA -0.199 4.146 4.340 0.009 0.000 0.212 159 L C 1.654 178.465 176.870 -0.097 0.000 1.075 159 L CA 1.899 56.684 54.840 -0.091 0.000 0.752 159 L CB -0.311 41.701 42.059 -0.078 0.000 0.891 159 L HN -0.020 nan 8.230 nan 0.000 0.432 160 D N -0.835 119.525 120.400 -0.066 0.000 2.103 160 D HA -0.298 4.347 4.640 0.009 0.000 0.190 160 D C 2.387 178.640 176.300 -0.079 0.000 0.997 160 D CA 1.843 55.805 54.000 -0.063 0.000 0.833 160 D CB -0.201 40.577 40.800 -0.037 0.000 0.961 160 D HN 0.289 nan 8.370 nan 0.000 0.447 161 R N 0.162 120.618 120.500 -0.074 0.000 2.094 161 R HA -0.167 4.179 4.340 0.009 0.000 0.239 161 R C 2.624 178.823 176.300 -0.168 0.000 1.137 161 R CA 2.051 58.116 56.100 -0.059 0.000 0.943 161 R CB -0.625 29.657 30.300 -0.030 0.000 0.850 161 R HN 0.553 nan 8.270 nan 0.000 0.433 162 I N -2.398 117.965 120.570 -0.346 0.000 2.761 162 I HA 0.072 4.247 4.170 0.009 0.000 0.261 162 I C 1.925 177.712 176.117 -0.550 0.000 1.198 162 I CA 1.393 62.130 61.300 -0.937 0.000 1.482 162 I CB -0.275 37.315 38.000 -0.684 0.000 1.100 162 I HN 0.080 nan 8.210 nan 0.000 0.445 163 A N 0.372 123.057 122.820 -0.225 0.000 2.119 163 A HA 0.028 4.353 4.320 0.009 0.000 0.216 163 A C 1.233 178.717 177.584 -0.167 0.000 1.152 163 A CA 0.429 52.366 52.037 -0.167 0.000 0.708 163 A CB -0.437 18.458 19.000 -0.176 0.000 0.805 163 A HN 0.537 nan 8.150 nan 0.000 0.460 164 Q N -0.400 119.347 119.800 -0.088 0.000 2.454 164 Q HA 0.258 4.603 4.340 0.009 0.000 0.247 164 Q C -1.652 174.366 176.000 0.030 0.000 1.028 164 Q CA -1.230 54.558 55.803 -0.025 0.000 0.910 164 Q CB 0.333 29.090 28.738 0.032 0.000 1.276 164 Q HN 0.127 nan 8.270 nan 0.000 0.489 165 P HA -0.033 nan 4.420 nan 0.000 0.220 165 P C -0.284 177.100 177.300 0.140 0.000 1.152 165 P CA 0.945 64.087 63.100 0.070 0.000 0.812 165 P CB 0.429 32.196 31.700 0.111 0.000 0.792 166 N N -0.889 117.885 118.700 0.123 0.000 2.466 166 N HA 0.024 4.769 4.740 0.009 0.000 0.251 166 N C -0.492 175.100 175.510 0.135 0.000 1.164 166 N CA -0.140 52.975 53.050 0.109 0.000 0.888 166 N CB -0.530 38.003 38.487 0.076 0.000 1.177 166 N HN 0.260 nan 8.380 nan 0.000 0.498 167 Y N 0.880 121.200 120.300 0.033 0.000 2.320 167 Y HA 0.510 5.066 4.550 0.009 0.000 0.334 167 Y C -0.594 175.303 175.900 -0.005 0.000 1.055 167 Y CA -0.747 57.361 58.100 0.013 0.000 1.143 167 Y CB 0.622 39.096 38.460 0.023 0.000 1.193 167 Y HN -0.051 nan 8.280 nan 0.000 0.477 168 I N 8.650 128.824 120.570 -0.660 0.000 2.500 168 I HA 0.343 4.519 4.170 0.009 0.000 0.286 168 I C -2.463 173.180 176.117 -0.789 0.000 1.063 168 I CA -2.268 58.649 61.300 -0.639 0.000 1.062 168 I CB 1.890 39.735 38.000 -0.260 0.000 1.223 168 I HN 0.552 nan 8.210 nan 0.000 0.435 169 P HA -0.025 nan 4.420 nan 0.000 0.263 169 P C 0.077 177.252 177.300 -0.208 0.000 1.175 169 P CA 0.176 63.023 63.100 -0.423 0.000 0.761 169 P CB 0.286 31.854 31.700 -0.220 0.000 0.794 170 T N -0.246 114.257 114.554 -0.085 0.000 2.788 170 T HA 0.102 4.457 4.350 0.009 0.000 0.280 170 T C 1.237 175.888 174.700 -0.082 0.000 0.984 170 T CA -0.438 61.631 62.100 -0.051 0.000 0.972 170 T CB 0.527 69.401 68.868 0.010 0.000 1.039 170 T HN 0.354 nan 8.240 nan 0.000 0.530 171 Q N -0.333 119.425 119.800 -0.070 0.000 2.170 171 Q HA -0.170 4.175 4.340 0.009 0.000 0.203 171 Q C 2.233 178.154 176.000 -0.131 0.000 0.976 171 Q CA 1.491 57.230 55.803 -0.106 0.000 0.858 171 Q CB -0.222 28.501 28.738 -0.024 0.000 0.907 171 Q HN 0.752 nan 8.270 nan 0.000 0.433 172 Q N 1.226 120.988 119.800 -0.064 0.000 2.119 172 Q HA -0.146 4.199 4.340 0.009 0.000 0.201 172 Q C 1.236 177.159 176.000 -0.128 0.000 0.972 172 Q CA 1.507 57.261 55.803 -0.082 0.000 0.847 172 Q CB -0.005 28.743 28.738 0.016 0.000 0.903 172 Q HN 0.260 nan 8.270 nan 0.000 0.433 173 D N -0.664 119.753 120.400 0.028 0.000 2.088 173 D HA -0.160 4.485 4.640 0.009 0.000 0.191 173 D C 1.888 178.172 176.300 -0.027 0.000 0.992 173 D CA 1.823 55.909 54.000 0.144 0.000 0.831 173 D CB -0.491 40.455 40.800 0.244 0.000 0.973 173 D HN 0.170 nan 8.370 nan 0.000 0.447 174 V N 0.927 120.702 119.914 -0.232 0.000 2.453 174 V HA -0.226 3.899 4.120 0.009 0.000 0.252 174 V C 2.545 178.328 176.094 -0.518 0.000 1.068 174 V CA 1.194 63.142 62.300 -0.587 0.000 1.070 174 V CB -0.450 30.757 31.823 -1.026 0.000 0.664 174 V HN 0.202 nan 8.190 nan 0.000 0.461 175 L N -0.975 120.035 121.223 -0.356 0.000 2.240 175 L HA -0.000 4.345 4.340 0.009 0.000 0.211 175 L C 2.626 179.352 176.870 -0.241 0.000 1.106 175 L CA 0.809 55.485 54.840 -0.273 0.000 0.793 175 L CB -0.338 41.590 42.059 -0.217 0.000 0.927 175 L HN 0.183 nan 8.230 nan 0.000 0.446 176 R N -0.165 120.163 120.500 -0.286 0.000 2.240 176 R HA 0.035 4.380 4.340 0.009 0.000 0.203 176 R C 0.965 177.251 176.300 -0.022 0.000 1.011 176 R CA 0.504 56.402 56.100 -0.338 0.000 1.007 176 R CB -0.905 28.865 30.300 -0.884 0.000 0.911 176 R HN 0.396 nan 8.270 nan 0.000 0.468 177 T N 0.304 114.910 114.554 0.086 0.000 2.906 177 T HA 0.144 4.499 4.350 0.009 0.000 0.320 177 T C 0.340 175.099 174.700 0.099 0.000 1.088 177 T CA -0.448 61.752 62.100 0.166 0.000 1.120 177 T CB 1.030 69.980 68.868 0.137 0.000 1.000 177 T HN -0.103 nan 8.240 nan 0.000 0.550 178 R N 0.815 121.378 120.500 0.105 0.000 2.562 178 R HA 0.663 5.008 4.340 0.009 0.000 0.298 178 R C -1.699 174.640 176.300 0.065 0.000 0.961 178 R CA -1.691 54.453 56.100 0.074 0.000 0.881 178 R CB 1.061 31.408 30.300 0.077 0.000 1.159 178 R HN 0.602 nan 8.270 nan 0.000 0.450 179 V N 4.981 124.929 119.914 0.057 0.000 2.841 179 V HA 0.187 4.312 4.120 0.009 0.000 0.258 179 V C -0.477 175.643 176.094 0.044 0.000 0.973 179 V CA -0.988 61.342 62.300 0.050 0.000 0.921 179 V CB 1.328 33.188 31.823 0.062 0.000 1.053 179 V HN 0.802 nan 8.190 nan 0.000 0.498 180 K N 2.284 122.709 120.400 0.041 0.000 2.550 180 K HA 0.131 4.456 4.320 0.009 0.000 0.280 180 K C 0.081 176.706 176.600 0.042 0.000 0.987 180 K CA 0.702 57.014 56.287 0.043 0.000 1.048 180 K CB 0.440 32.965 32.500 0.042 0.000 0.879 180 K HN 0.647 nan 8.250 nan 0.000 0.491 181 T N 3.247 117.830 114.554 0.049 0.000 2.767 181 T HA 0.160 4.515 4.350 0.009 0.000 0.284 181 T C -0.470 174.267 174.700 0.062 0.000 0.973 181 T CA -0.567 61.563 62.100 0.049 0.000 0.996 181 T CB 1.455 70.351 68.868 0.047 0.000 0.927 181 T HN 0.602 nan 8.240 nan 0.000 0.456 182 T N 2.243 116.829 114.554 0.053 0.000 2.823 182 T HA 0.661 5.016 4.350 0.009 0.000 0.279 182 T C 0.641 175.379 174.700 0.064 0.000 0.998 182 T CA 0.913 63.050 62.100 0.061 0.000 0.994 182 T CB 0.385 69.280 68.868 0.045 0.000 0.960 182 T HN 1.061 nan 8.240 nan 0.000 0.448 183 G N 3.800 112.654 108.800 0.090 0.000 2.503 183 G HA2 -0.095 3.870 3.960 0.009 0.000 0.235 183 G HA3 -0.095 3.870 3.960 0.009 0.000 0.235 183 G C -0.806 174.163 174.900 0.116 0.000 1.179 183 G CA -0.143 45.012 45.100 0.092 0.000 0.944 183 G HN 1.013 nan 8.290 nan 0.000 0.580 184 I N 0.467 121.087 120.570 0.084 0.000 2.560 184 I HA 0.434 4.609 4.170 0.009 0.000 0.283 184 I C -0.262 175.870 176.117 0.025 0.000 1.115 184 I CA -0.770 60.585 61.300 0.091 0.000 1.066 184 I CB 1.982 40.075 38.000 0.155 0.000 1.221 184 I HN 0.425 nan 8.210 nan 0.000 0.450 185 V N 5.108 125.010 119.914 -0.020 0.000 2.483 185 V HA 0.417 4.542 4.120 0.009 0.000 0.295 185 V C -0.049 175.911 176.094 -0.223 0.000 1.035 185 V CA -0.576 61.667 62.300 -0.095 0.000 0.896 185 V CB 1.981 33.764 31.823 -0.066 0.000 0.986 185 V HN 0.713 nan 8.190 nan 0.000 0.447 186 E N 2.301 122.299 120.200 -0.337 0.000 2.187 186 E HA 0.631 4.986 4.350 0.009 0.000 0.268 186 E C -1.141 175.233 176.600 -0.377 0.000 0.896 186 E CA -0.382 55.663 56.400 -0.592 0.000 0.766 186 E CB 1.768 30.989 29.700 -0.799 0.000 1.142 186 E HN 0.755 nan 8.360 nan 0.000 0.408 187 T N 3.204 117.611 114.554 -0.246 0.000 2.900 187 T HA 0.377 4.732 4.350 0.009 0.000 0.295 187 T C -1.184 173.633 174.700 0.194 0.000 1.044 187 T CA -0.632 61.430 62.100 -0.064 0.000 0.995 187 T CB 1.057 69.940 68.868 0.027 0.000 1.072 187 T HN 0.436 nan 8.240 nan 0.000 0.473 188 H N 1.514 120.663 119.070 0.132 0.000 2.529 188 H HA 0.658 5.219 4.556 0.008 0.000 0.348 188 H C -0.919 174.593 175.328 0.307 0.000 1.079 188 H CA -0.997 55.148 56.048 0.160 0.000 1.198 188 H CB 1.443 31.249 29.762 0.073 0.000 1.521 188 H HN 0.619 nan 8.280 nan 0.000 0.514 189 F N -0.816 119.295 119.950 0.268 0.000 2.713 189 F HA 0.507 5.038 4.527 0.007 0.000 0.311 189 F C -1.478 174.515 175.800 0.322 0.000 1.141 189 F CA -0.926 57.210 58.000 0.227 0.000 0.939 189 F CB 1.333 40.427 39.000 0.156 0.000 1.325 189 F HN 0.220 nan 8.300 nan 0.000 0.453 190 T N 2.866 117.641 114.554 0.367 0.000 2.807 190 T HA 0.645 5.000 4.350 0.009 0.000 0.279 190 T C -1.942 172.969 174.700 0.352 0.000 0.993 190 T CA -0.266 62.006 62.100 0.287 0.000 0.970 190 T CB 1.132 70.161 68.868 0.269 0.000 0.950 190 T HN 0.624 nan 8.240 nan 0.000 0.441 191 F N 2.849 122.867 119.950 0.114 0.000 2.574 191 F HA 0.446 4.977 4.527 0.007 0.000 0.313 191 F C 0.046 175.860 175.800 0.023 0.000 1.130 191 F CA -1.538 56.474 58.000 0.020 0.000 0.936 191 F CB 1.309 40.199 39.000 -0.183 0.000 1.219 191 F HN 0.611 nan 8.300 nan 0.000 0.445 192 K N 5.399 125.274 120.400 -0.874 0.000 3.156 192 K HA -0.245 4.080 4.320 0.009 0.000 0.266 192 K C -0.193 176.166 176.600 -0.400 0.000 0.966 192 K CA 1.193 57.045 56.287 -0.724 0.000 0.719 192 K CB -1.059 30.856 32.500 -0.974 0.000 1.333 192 K HN 0.898 nan 8.250 nan 0.000 0.468 193 D N -1.997 118.234 120.400 -0.282 0.000 3.006 193 D HA -0.234 4.411 4.640 0.009 0.000 0.208 193 D C 0.152 176.164 176.300 -0.480 0.000 1.116 193 D CA 1.517 55.342 54.000 -0.290 0.000 0.998 193 D CB -0.779 39.890 40.800 -0.219 0.000 1.124 193 D HN 0.419 nan 8.370 nan 0.000 0.413 194 L N 0.775 121.727 121.223 -0.451 0.000 2.399 194 L HA 0.252 4.598 4.340 0.009 0.000 0.266 194 L C 0.703 177.203 176.870 -0.616 0.000 1.114 194 L CA -0.241 54.251 54.840 -0.581 0.000 0.804 194 L CB 0.851 42.562 42.059 -0.580 0.000 1.146 194 L HN -0.036 nan 8.230 nan 0.000 0.451 195 H N 2.720 121.561 119.070 -0.382 0.000 2.595 195 H HA 0.345 4.906 4.556 0.008 0.000 0.313 195 H C -0.963 174.089 175.328 -0.460 0.000 1.023 195 H CA -0.519 55.346 56.048 -0.304 0.000 1.218 195 H CB 0.891 30.520 29.762 -0.222 0.000 1.403 195 H HN 0.253 nan 8.280 nan 0.000 0.477 196 F N 2.099 121.864 119.950 -0.309 0.000 2.420 196 F HA 0.317 4.849 4.527 0.008 0.000 0.342 196 F C 0.767 176.433 175.800 -0.223 0.000 1.113 196 F CA -0.565 57.198 58.000 -0.395 0.000 1.059 196 F CB 1.369 39.773 39.000 -0.995 0.000 1.128 196 F HN 0.151 nan 8.300 nan 0.000 0.475 197 K N 4.957 125.446 120.400 0.149 0.000 2.404 197 K HA 0.381 4.707 4.320 0.009 0.000 0.257 197 K C -0.703 176.174 176.600 0.461 0.000 1.026 197 K CA -0.400 56.076 56.287 0.316 0.000 0.951 197 K CB 1.530 34.226 32.500 0.326 0.000 1.203 197 K HN 0.640 nan 8.250 nan 0.000 0.446 198 M N 3.503 123.320 119.600 0.360 0.000 2.238 198 M HA 0.406 4.891 4.480 0.009 0.000 0.350 198 M C -1.452 174.916 176.300 0.113 0.000 1.138 198 M CA -0.580 54.923 55.300 0.339 0.000 1.040 198 M CB 0.622 33.435 32.600 0.356 0.000 1.639 198 M HN 0.383 nan 8.290 nan 0.000 0.451 199 F N 3.142 123.130 119.950 0.063 0.000 2.359 199 F HA 0.302 4.834 4.527 0.009 0.000 0.369 199 F C -0.099 175.673 175.800 -0.048 0.000 1.084 199 F CA -0.936 57.073 58.000 0.014 0.000 1.096 199 F CB 0.648 39.655 39.000 0.011 0.000 1.335 199 F HN 0.491 nan 8.300 nan 0.000 0.457 200 D N 2.697 123.106 120.400 0.015 0.000 2.345 200 D HA 0.463 5.108 4.640 0.009 0.000 0.247 200 D C -0.671 175.622 176.300 -0.011 0.000 1.108 200 D CA 0.155 54.141 54.000 -0.023 0.000 0.894 200 D CB 1.464 42.241 40.800 -0.038 0.000 1.203 200 D HN 0.299 nan 8.370 nan 0.000 0.430 201 V N 0.128 120.014 119.914 -0.046 0.000 3.130 201 V HA 0.904 5.029 4.120 0.009 0.000 0.310 201 V C 0.291 176.457 176.094 0.119 0.000 1.158 201 V CA -0.795 61.510 62.300 0.008 0.000 1.029 201 V CB 1.360 33.065 31.823 -0.198 0.000 1.057 201 V HN 0.541 nan 8.190 nan 0.000 0.436 202 G N 0.284 109.238 108.800 0.257 0.000 2.432 202 G HA2 0.494 4.459 3.960 0.009 0.000 0.257 202 G HA3 0.494 4.459 3.960 0.009 0.000 0.257 202 G C 0.768 175.914 174.900 0.409 0.000 1.238 202 G CA 0.019 45.271 45.100 0.254 0.000 0.838 202 G HN 1.575 nan 8.290 nan 0.000 0.547 203 G N 0.513 109.477 108.800 0.274 0.000 2.719 203 G HA2 0.099 4.064 3.960 0.009 0.000 0.211 203 G HA3 0.099 4.064 3.960 0.009 0.000 0.211 203 G C 0.782 175.777 174.900 0.158 0.000 1.140 203 G CA -0.064 45.226 45.100 0.318 0.000 0.790 203 G HN 0.569 nan 8.290 nan 0.000 0.529 204 Q N -0.001 119.856 119.800 0.095 0.000 2.395 204 Q HA 0.336 4.681 4.340 0.009 0.000 0.271 204 Q C 1.485 177.457 176.000 -0.046 0.000 1.026 204 Q CA 0.033 55.854 55.803 0.029 0.000 0.900 204 Q CB 0.825 29.584 28.738 0.033 0.000 1.266 204 Q HN 0.184 nan 8.270 nan 0.000 0.430 205 R N 0.430 120.899 120.500 -0.053 0.000 2.119 205 R HA -0.240 4.105 4.340 0.009 0.000 0.246 205 R C 2.071 178.299 176.300 -0.120 0.000 1.146 205 R CA 1.878 57.918 56.100 -0.099 0.000 0.962 205 R CB -0.309 29.960 30.300 -0.053 0.000 0.863 205 R HN 0.849 nan 8.270 nan 0.000 0.442 206 S N 0.351 116.010 115.700 -0.068 0.000 2.423 206 S HA -0.080 4.395 4.470 0.009 0.000 0.231 206 S C 1.552 176.112 174.600 -0.066 0.000 1.014 206 S CA 0.782 58.949 58.200 -0.054 0.000 0.965 206 S CB 0.016 63.205 63.200 -0.019 0.000 0.785 206 S HN 0.248 nan 8.310 nan 0.000 0.495 207 E N 1.527 121.687 120.200 -0.067 0.000 2.285 207 E HA 0.053 4.408 4.350 0.009 0.000 0.194 207 E C 2.118 178.601 176.600 -0.194 0.000 0.997 207 E CA 0.302 56.687 56.400 -0.025 0.000 0.845 207 E CB -0.185 29.575 29.700 0.099 0.000 0.782 207 E HN 0.641 nan 8.360 nan 0.000 0.491 208 R N 1.318 121.522 120.500 -0.494 0.000 2.189 208 R HA -0.084 4.261 4.340 0.009 0.000 0.223 208 R C 2.345 178.309 176.300 -0.560 0.000 1.092 208 R CA 1.086 56.545 56.100 -1.068 0.000 0.989 208 R CB -0.254 29.372 30.300 -1.124 0.000 0.876 208 R HN 0.152 nan 8.270 nan 0.000 0.457 209 K N 1.358 121.594 120.400 -0.272 0.000 2.362 209 K HA -0.114 4.212 4.320 0.009 0.000 0.200 209 K C 1.068 177.608 176.600 -0.100 0.000 1.046 209 K CA 1.236 57.425 56.287 -0.163 0.000 0.952 209 K CB 0.043 32.484 32.500 -0.098 0.000 0.753 209 K HN 0.144 nan 8.250 nan 0.000 0.466 210 K N -0.419 119.988 120.400 0.011 0.000 2.418 210 K HA -0.017 4.308 4.320 0.009 0.000 0.195 210 K C 1.356 178.091 176.600 0.224 0.000 1.035 210 K CA 0.338 56.747 56.287 0.204 0.000 1.003 210 K CB -0.025 32.629 32.500 0.257 0.000 0.793 210 K HN 0.124 nan 8.250 nan 0.000 0.494 211 W N 1.700 122.897 121.300 -0.171 0.000 2.335 211 W HA -0.096 4.570 4.660 0.010 0.000 0.311 211 W C 1.882 177.943 176.519 -0.764 0.000 1.213 211 W CA 0.209 57.387 57.345 -0.279 0.000 1.274 211 W CB -0.845 28.513 29.460 -0.170 0.000 1.148 211 W HN 0.026 nan 8.180 nan 0.000 0.498 212 I N 0.129 120.159 120.570 -0.900 0.000 2.800 212 I HA -0.301 3.874 4.170 0.009 0.000 0.266 212 I C 2.180 177.886 176.117 -0.685 0.000 1.249 212 I CA 1.171 61.725 61.300 -1.245 0.000 1.458 212 I CB -0.306 37.171 38.000 -0.872 0.000 1.093 212 I HN -0.009 nan 8.210 nan 0.000 0.466 213 H N -0.147 118.753 119.070 -0.284 0.000 2.521 213 H HA -0.081 4.480 4.556 0.009 0.000 0.286 213 H C 1.926 177.184 175.328 -0.117 0.000 1.034 213 H CA 1.452 57.418 56.048 -0.137 0.000 1.278 213 H CB -0.096 29.645 29.762 -0.035 0.000 1.386 213 H HN 0.626 nan 8.280 nan 0.000 0.567 214 C N -1.893 117.375 119.300 -0.052 0.000 3.255 214 C HA 0.308 4.773 4.460 0.009 0.000 0.282 214 C C 1.449 176.423 174.990 -0.027 0.000 1.441 214 C CA -0.737 58.217 59.018 -0.105 0.000 1.785 214 C CB -1.552 26.089 27.740 -0.166 0.000 2.583 214 C HN 0.026 nan 8.230 nan 0.000 0.615 215 F N 2.603 122.312 119.950 -0.402 0.000 2.805 215 F HA 0.242 4.774 4.527 0.009 0.000 0.301 215 F C 1.186 176.686 175.800 -0.499 0.000 1.196 215 F CA 0.319 58.011 58.000 -0.514 0.000 1.439 215 F CB -0.657 37.630 39.000 -1.188 0.000 1.117 215 F HN 0.513 nan 8.300 nan 0.000 0.581 216 E N -0.464 119.662 120.200 -0.123 0.000 2.134 216 E HA 0.463 4.818 4.350 0.009 0.000 0.278 216 E C 0.664 177.354 176.600 0.150 0.000 0.959 216 E CA -0.068 56.431 56.400 0.166 0.000 0.783 216 E CB 0.711 30.538 29.700 0.213 0.000 1.095 216 E HN 0.254 nan 8.360 nan 0.000 0.399 217 G N 3.250 112.182 108.800 0.220 0.000 2.324 217 G HA2 -0.212 3.753 3.960 0.009 0.000 0.292 217 G HA3 -0.212 3.753 3.960 0.009 0.000 0.292 217 G C -0.229 174.718 174.900 0.078 0.000 1.079 217 G CA 0.138 45.312 45.100 0.124 0.000 1.026 217 G HN 0.441 nan 8.290 nan 0.000 0.506 218 V N 1.073 121.061 119.914 0.122 0.000 2.368 218 V HA 0.303 4.429 4.120 0.009 0.000 0.266 218 V C 1.790 177.915 176.094 0.052 0.000 1.045 218 V CA 0.506 62.848 62.300 0.071 0.000 0.899 218 V CB 0.865 32.760 31.823 0.121 0.000 1.006 218 V HN 0.536 nan 8.190 nan 0.000 0.470 219 T N 3.602 118.164 114.554 0.013 0.000 2.614 219 T HA 0.050 4.405 4.350 0.009 0.000 0.263 219 T C 0.711 175.410 174.700 -0.001 0.000 1.055 219 T CA 1.609 63.706 62.100 -0.005 0.000 1.162 219 T CB 0.088 68.934 68.868 -0.037 0.000 0.863 219 T HN 0.832 nan 8.240 nan 0.000 0.414 220 A N -0.082 122.740 122.820 0.003 0.000 2.498 220 A HA 0.749 5.074 4.320 0.009 0.000 0.298 220 A C -1.349 176.204 177.584 -0.052 0.000 1.075 220 A CA -0.742 51.295 52.037 -0.001 0.000 0.714 220 A CB 1.237 20.265 19.000 0.047 0.000 1.299 220 A HN 0.378 nan 8.150 nan 0.000 0.407 221 I N 1.847 122.360 120.570 -0.096 0.000 2.406 221 I HA 0.346 4.521 4.170 0.009 0.000 0.290 221 I C -0.773 175.310 176.117 -0.057 0.000 0.999 221 I CA -0.287 60.922 61.300 -0.152 0.000 1.124 221 I CB 1.714 39.527 38.000 -0.311 0.000 1.289 221 I HN 0.490 nan 8.210 nan 0.000 0.441 222 I N 6.298 126.797 120.570 -0.118 0.000 2.297 222 I HA 0.162 4.337 4.170 0.009 0.000 0.291 222 I C -0.654 175.367 176.117 -0.160 0.000 1.033 222 I CA -0.285 60.873 61.300 -0.238 0.000 1.253 222 I CB 0.628 38.300 38.000 -0.547 0.000 1.396 222 I HN 0.444 nan 8.210 nan 0.000 0.476 223 F N 7.570 127.453 119.950 -0.112 0.000 2.309 223 F HA 0.358 4.890 4.527 0.009 0.000 0.366 223 F C 0.506 176.295 175.800 -0.020 0.000 1.104 223 F CA -0.737 57.260 58.000 -0.005 0.000 1.179 223 F CB 0.168 39.300 39.000 0.219 0.000 1.437 223 F HN 0.418 nan 8.300 nan 0.000 0.528 224 C N 4.029 123.186 119.300 -0.237 0.000 2.679 224 C HA 0.496 4.961 4.460 0.009 0.000 0.417 224 C C 0.256 175.176 174.990 -0.116 0.000 1.302 224 C CA -0.747 58.209 59.018 -0.103 0.000 1.973 224 C CB 0.046 27.717 27.740 -0.114 0.000 2.715 224 C HN 0.546 nan 8.230 nan 0.000 0.628 225 V N 2.395 122.265 119.914 -0.074 0.000 2.612 225 V HA 0.526 4.651 4.120 0.009 0.000 0.301 225 V C 0.141 176.165 176.094 -0.116 0.000 1.059 225 V CA -0.381 61.853 62.300 -0.110 0.000 0.886 225 V CB 1.629 33.224 31.823 -0.380 0.000 1.007 225 V HN 1.082 nan 8.190 nan 0.000 0.426 226 A N 5.086 127.883 122.820 -0.038 0.000 2.376 226 A HA 0.513 4.838 4.320 0.009 0.000 0.298 226 A C 1.050 178.619 177.584 -0.024 0.000 1.271 226 A CA -0.140 51.888 52.037 -0.015 0.000 0.926 226 A CB 0.060 19.077 19.000 0.029 0.000 1.141 226 A HN 0.941 nan 8.150 nan 0.000 0.539 227 L N 2.565 123.724 121.223 -0.107 0.000 2.127 227 L HA -0.192 4.153 4.340 0.009 0.000 0.211 227 L C 2.444 179.360 176.870 0.077 0.000 1.089 227 L CA 1.808 56.487 54.840 -0.268 0.000 0.757 227 L CB -0.143 41.549 42.059 -0.612 0.000 0.899 227 L HN 0.864 nan 8.230 nan 0.000 0.434 228 S N -2.397 113.463 115.700 0.268 0.000 2.754 228 S HA -0.020 4.455 4.470 0.009 0.000 0.223 228 S C 0.697 175.437 174.600 0.232 0.000 0.951 228 S CA 0.096 58.571 58.200 0.458 0.000 0.954 228 S CB -0.253 63.140 63.200 0.322 0.000 0.780 228 S HN 0.286 nan 8.310 nan 0.000 0.509 229 D N 1.102 121.613 120.400 0.184 0.000 2.368 229 D HA 0.149 4.794 4.640 0.009 0.000 0.218 229 D C 1.003 177.331 176.300 0.047 0.000 1.112 229 D CA -0.113 53.926 54.000 0.065 0.000 0.834 229 D CB -0.187 40.659 40.800 0.076 0.000 0.953 229 D HN 0.729 nan 8.370 nan 0.000 0.505 230 Y N 0.257 120.613 120.300 0.094 0.000 2.439 230 Y HA 0.006 4.561 4.550 0.009 0.000 0.292 230 Y C 0.953 176.878 175.900 0.042 0.000 1.130 230 Y CA 0.750 58.889 58.100 0.065 0.000 1.254 230 Y CB -0.393 38.171 38.460 0.173 0.000 1.000 230 Y HN -0.133 nan 8.280 nan 0.000 0.554 231 D N 0.102 120.124 120.400 -0.630 0.000 2.538 231 D HA 0.183 4.829 4.640 0.009 0.000 0.231 231 D C -0.096 176.060 176.300 -0.240 0.000 1.229 231 D CA -0.005 53.729 54.000 -0.443 0.000 0.828 231 D CB -0.488 39.931 40.800 -0.634 0.000 1.035 231 D HN 0.390 nan 8.370 nan 0.000 0.495 232 L N 0.094 121.221 121.223 -0.160 0.000 2.286 232 L HA 0.667 5.013 4.340 0.009 0.000 0.265 232 L C 0.147 176.999 176.870 -0.030 0.000 1.012 232 L CA -1.566 53.220 54.840 -0.090 0.000 0.818 232 L CB 2.078 44.092 42.059 -0.076 0.000 1.337 232 L HN -0.116 nan 8.230 nan 0.000 0.438 233 V N -1.209 118.697 119.914 -0.013 0.000 2.960 233 V HA 0.515 4.640 4.120 0.009 0.000 0.315 233 V C -0.207 175.900 176.094 0.022 0.000 1.087 233 V CA -1.071 61.238 62.300 0.014 0.000 0.982 233 V CB 1.857 33.690 31.823 0.016 0.000 1.039 233 V HN 0.541 nan 8.190 nan 0.000 0.437 234 L N 2.658 123.901 121.223 0.033 0.000 2.499 234 L HA 0.298 4.643 4.340 0.009 0.000 0.273 234 L C 1.955 178.846 176.870 0.034 0.000 1.195 234 L CA 0.512 55.374 54.840 0.037 0.000 0.882 234 L CB 0.876 42.959 42.059 0.040 0.000 1.133 234 L HN 1.009 nan 8.230 nan 0.000 0.483 235 A N 3.442 126.285 122.820 0.037 0.000 1.917 235 A HA -0.180 4.145 4.320 0.009 0.000 0.219 235 A C 1.980 179.585 177.584 0.036 0.000 1.182 235 A CA 1.783 53.844 52.037 0.040 0.000 0.633 235 A CB -0.437 18.589 19.000 0.043 0.000 0.819 235 A HN 0.900 nan 8.150 nan 0.000 0.448 236 E N -0.746 119.473 120.200 0.032 0.000 2.511 236 E HA -0.065 4.290 4.350 0.009 0.000 0.196 236 E C -0.683 175.930 176.600 0.022 0.000 1.066 236 E CA 0.963 57.378 56.400 0.025 0.000 0.871 236 E CB -0.042 29.670 29.700 0.020 0.000 0.863 236 E HN 0.408 nan 8.360 nan 0.000 0.520 237 D N 0.537 120.952 120.400 0.025 0.000 2.362 237 D HA 0.049 4.694 4.640 0.009 0.000 0.228 237 D C 0.023 176.337 176.300 0.024 0.000 1.326 237 D CA -0.341 53.672 54.000 0.022 0.000 0.927 237 D CB 0.550 41.361 40.800 0.018 0.000 1.501 237 D HN -0.042 nan 8.370 nan 0.000 0.519 238 E N 1.060 121.275 120.200 0.024 0.000 2.393 238 E HA -0.171 4.185 4.350 0.009 0.000 0.201 238 E C 0.484 177.096 176.600 0.020 0.000 1.025 238 E CA 0.983 57.398 56.400 0.025 0.000 0.856 238 E CB 0.446 30.162 29.700 0.027 0.000 0.771 238 E HN 0.566 nan 8.360 nan 0.000 0.526 239 E N -0.515 119.695 120.200 0.017 0.000 2.474 239 E HA 0.033 4.388 4.350 0.009 0.000 0.195 239 E C -0.038 176.569 176.600 0.012 0.000 1.039 239 E CA -0.201 56.206 56.400 0.011 0.000 0.881 239 E CB 0.380 30.084 29.700 0.006 0.000 0.970 239 E HN 0.010 nan 8.360 nan 0.000 0.486 240 M N 1.854 121.468 119.600 0.022 0.000 2.227 240 M HA 0.175 4.660 4.480 0.009 0.000 0.335 240 M C -0.769 175.562 176.300 0.051 0.000 1.053 240 M CA -0.782 54.539 55.300 0.034 0.000 0.973 240 M CB 1.250 33.873 32.600 0.038 0.000 1.623 240 M HN -0.205 nan 8.290 nan 0.000 0.434 241 N N 3.971 122.721 118.700 0.082 0.000 2.470 241 N HA 0.127 4.872 4.740 0.009 0.000 0.268 241 N C 0.343 175.913 175.510 0.101 0.000 1.136 241 N CA 0.057 53.173 53.050 0.109 0.000 0.961 241 N CB 0.946 39.583 38.487 0.250 0.000 1.067 241 N HN 0.781 nan 8.380 nan 0.000 0.468 242 R N 2.414 122.952 120.500 0.063 0.000 2.091 242 R HA -0.187 4.158 4.340 0.009 0.000 0.238 242 R C 1.851 178.206 176.300 0.092 0.000 1.136 242 R CA 1.406 57.550 56.100 0.074 0.000 0.959 242 R CB -0.272 30.063 30.300 0.059 0.000 0.856 242 R HN 0.595 nan 8.270 nan 0.000 0.437 243 M N 0.356 119.980 119.600 0.040 0.000 2.065 243 M HA -0.168 4.317 4.480 0.009 0.000 0.259 243 M C 1.936 178.202 176.300 -0.057 0.000 1.069 243 M CA 1.794 57.108 55.300 0.024 0.000 1.110 243 M CB -0.486 32.050 32.600 -0.106 0.000 1.328 243 M HN 0.140 nan 8.290 nan 0.000 0.405 244 H N -0.950 118.114 119.070 -0.010 0.000 2.422 244 H HA -0.142 4.419 4.556 0.009 0.000 0.298 244 H C 2.052 177.388 175.328 0.014 0.000 1.098 244 H CA 1.867 57.888 56.048 -0.045 0.000 1.315 244 H CB -0.438 29.282 29.762 -0.069 0.000 1.382 244 H HN 0.521 nan 8.280 nan 0.000 0.523 245 E N 1.010 121.304 120.200 0.156 0.000 2.031 245 E HA -0.124 4.232 4.350 0.009 0.000 0.193 245 E C 2.422 179.140 176.600 0.195 0.000 0.994 245 E CA 1.646 58.132 56.400 0.144 0.000 0.800 245 E CB -0.070 29.704 29.700 0.123 0.000 0.752 245 E HN 0.152 nan 8.360 nan 0.000 0.447 246 S N -0.057 115.796 115.700 0.254 0.000 2.359 246 S HA -0.195 4.280 4.470 0.009 0.000 0.224 246 S C 1.984 176.831 174.600 0.411 0.000 1.035 246 S CA 1.635 60.101 58.200 0.443 0.000 1.018 246 S CB -0.341 63.194 63.200 0.559 0.000 0.876 246 S HN 0.311 nan 8.310 nan 0.000 0.448 247 M N 1.144 120.783 119.600 0.066 0.000 2.073 247 M HA -0.189 4.296 4.480 0.009 0.000 0.258 247 M C 2.260 178.565 176.300 0.008 0.000 1.070 247 M CA 1.553 56.679 55.300 -0.291 0.000 1.103 247 M CB -0.524 31.813 32.600 -0.439 0.000 1.321 247 M HN 0.197 nan 8.290 nan 0.000 0.405 248 K N 0.167 120.610 120.400 0.071 0.000 2.020 248 K HA -0.214 4.111 4.320 0.009 0.000 0.212 248 K C 1.976 178.662 176.600 0.142 0.000 1.050 248 K CA 1.414 57.755 56.287 0.090 0.000 0.929 248 K CB -0.636 31.917 32.500 0.087 0.000 0.714 248 K HN 0.183 nan 8.250 nan 0.000 0.443 249 L N 0.879 122.245 121.223 0.239 0.000 2.012 249 L HA -0.180 4.165 4.340 0.009 0.000 0.210 249 L C 2.121 179.189 176.870 0.329 0.000 1.073 249 L CA 1.589 56.636 54.840 0.345 0.000 0.748 249 L CB -0.744 41.619 42.059 0.507 0.000 0.891 249 L HN 0.094 nan 8.230 nan 0.000 0.431 250 F N 0.577 120.563 119.950 0.060 0.000 2.102 250 F HA -0.233 4.299 4.527 0.008 0.000 0.298 250 F C 2.425 178.119 175.800 -0.177 0.000 1.105 250 F CA 2.042 59.786 58.000 -0.426 0.000 1.239 250 F CB -0.612 38.074 39.000 -0.524 0.000 0.991 250 F HN 0.321 nan 8.300 nan 0.000 0.474 251 D N -0.436 119.933 120.400 -0.052 0.000 2.172 251 D HA -0.224 4.421 4.640 0.009 0.000 0.196 251 D C 2.295 178.520 176.300 -0.126 0.000 0.999 251 D CA 1.575 55.511 54.000 -0.106 0.000 0.856 251 D CB -0.432 40.363 40.800 -0.009 0.000 0.934 251 D HN 0.377 nan 8.370 nan 0.000 0.453 252 S N -0.940 114.740 115.700 -0.032 0.000 2.329 252 S HA -0.069 4.406 4.470 0.009 0.000 0.215 252 S C 2.161 176.794 174.600 0.056 0.000 1.031 252 S CA 0.827 59.053 58.200 0.043 0.000 0.985 252 S CB -0.303 62.970 63.200 0.122 0.000 0.917 252 S HN 0.209 nan 8.310 nan 0.000 0.441 253 I N 1.873 122.499 120.570 0.093 0.000 2.127 253 I HA -0.197 3.978 4.170 0.009 0.000 0.241 253 I C 2.905 179.003 176.117 -0.031 0.000 1.075 253 I CA 1.339 62.735 61.300 0.160 0.000 1.334 253 I CB -1.846 36.287 38.000 0.221 0.000 1.040 253 I HN 0.541 nan 8.210 nan 0.000 0.405 254 C N 2.225 121.243 119.300 -0.470 0.000 2.367 254 C HA -0.231 4.234 4.460 0.009 0.000 0.276 254 C C 2.465 177.326 174.990 -0.216 0.000 1.195 254 C CA 1.490 60.165 59.018 -0.573 0.000 1.756 254 C CB -1.340 25.660 27.740 -1.234 0.000 2.046 254 C HN 0.522 nan 8.230 nan 0.000 0.453 255 N N 1.377 119.972 118.700 -0.175 0.000 2.515 255 N HA -0.007 4.738 4.740 0.009 0.000 0.191 255 N C 0.043 175.552 175.510 -0.002 0.000 1.182 255 N CA 0.196 53.204 53.050 -0.070 0.000 0.879 255 N CB -0.681 37.767 38.487 -0.065 0.000 0.984 255 N HN 0.631 nan 8.380 nan 0.000 0.453 256 N N 2.016 120.748 118.700 0.054 0.000 2.497 256 N HA -0.029 4.716 4.740 0.009 0.000 0.268 256 N C 1.005 176.518 175.510 0.006 0.000 1.171 256 N CA 0.232 53.322 53.050 0.066 0.000 0.948 256 N CB 0.981 39.542 38.487 0.124 0.000 1.069 256 N HN -0.006 nan 8.380 nan 0.000 0.460 257 K N 2.884 123.268 120.400 -0.026 0.000 2.152 257 K HA -0.132 4.193 4.320 0.009 0.000 0.206 257 K C 1.199 177.713 176.600 -0.144 0.000 1.048 257 K CA 1.214 57.451 56.287 -0.083 0.000 0.933 257 K CB -0.082 32.348 32.500 -0.117 0.000 0.721 257 K HN 0.622 nan 8.250 nan 0.000 0.447 258 W N -0.278 120.779 121.300 -0.405 0.000 2.387 258 W HA -0.142 4.523 4.660 0.009 0.000 0.272 258 W C 0.824 177.044 176.519 -0.499 0.000 1.224 258 W CA 0.544 57.552 57.345 -0.562 0.000 1.210 258 W CB 0.051 28.934 29.460 -0.961 0.000 1.125 258 W HN 0.027 nan 8.180 nan 0.000 0.572 259 F N -1.078 118.921 119.950 0.082 0.000 2.684 259 F HA 0.205 4.737 4.527 0.009 0.000 0.298 259 F C 1.754 177.543 175.800 -0.018 0.000 1.120 259 F CA -0.344 57.649 58.000 -0.012 0.000 1.332 259 F CB -1.142 37.798 39.000 -0.099 0.000 0.986 259 F HN -0.344 nan 8.300 nan 0.000 0.524 260 T N -0.503 114.116 114.554 0.110 0.000 2.720 260 T HA -0.158 4.197 4.350 0.009 0.000 0.268 260 T C 0.799 175.533 174.700 0.057 0.000 1.037 260 T CA 1.701 63.832 62.100 0.051 0.000 1.144 260 T CB -0.122 68.746 68.868 -0.000 0.000 0.864 260 T HN 0.159 nan 8.240 nan 0.000 0.444 261 D N 1.544 121.984 120.400 0.066 0.000 3.008 261 D HA 0.240 4.885 4.640 0.009 0.000 0.312 261 D C -0.458 175.883 176.300 0.070 0.000 1.361 261 D CA 0.029 54.061 54.000 0.052 0.000 0.858 261 D CB 0.601 41.417 40.800 0.027 0.000 1.098 261 D HN 0.207 nan 8.370 nan 0.000 0.482 262 T N 0.036 114.647 114.554 0.095 0.000 2.863 262 T HA 0.253 4.609 4.350 0.009 0.000 0.285 262 T C 0.331 175.078 174.700 0.079 0.000 1.009 262 T CA -0.498 61.650 62.100 0.079 0.000 0.989 262 T CB 1.970 70.894 68.868 0.094 0.000 1.004 262 T HN -0.206 nan 8.240 nan 0.000 0.455 263 S N 2.740 118.484 115.700 0.073 0.000 2.437 263 S HA 0.231 4.706 4.470 0.009 0.000 0.304 263 S C 0.399 175.096 174.600 0.162 0.000 1.167 263 S CA -0.392 57.900 58.200 0.153 0.000 1.106 263 S CB -0.650 62.571 63.200 0.036 0.000 1.099 263 S HN 0.463 nan 8.310 nan 0.000 0.524 264 I N 5.042 125.737 120.570 0.208 0.000 2.294 264 I HA 0.215 4.391 4.170 0.009 0.000 0.295 264 I C -0.027 176.280 176.117 0.318 0.000 1.098 264 I CA -0.094 61.307 61.300 0.169 0.000 1.277 264 I CB 0.079 38.127 38.000 0.079 0.000 1.434 264 I HN 0.444 nan 8.210 nan 0.000 0.498 265 I N 6.672 127.422 120.570 0.299 0.000 2.396 265 I HA 0.225 4.401 4.170 0.009 0.000 0.292 265 I C -0.332 175.986 176.117 0.335 0.000 0.999 265 I CA -0.632 60.894 61.300 0.377 0.000 1.310 265 I CB 1.500 39.670 38.000 0.284 0.000 1.404 265 I HN 0.371 nan 8.210 nan 0.000 0.496 266 L N 7.093 128.529 121.223 0.355 0.000 2.319 266 L HA 0.492 4.837 4.340 0.009 0.000 0.281 266 L C -1.295 175.771 176.870 0.326 0.000 1.005 266 L CA -0.009 54.964 54.840 0.221 0.000 0.828 266 L CB 0.798 42.812 42.059 -0.076 0.000 1.227 266 L HN 0.236 nan 8.230 nan 0.000 0.415 267 F N 6.213 126.146 119.950 -0.028 0.000 2.351 267 F HA 0.364 4.896 4.527 0.008 0.000 0.362 267 F C 0.138 175.798 175.800 -0.233 0.000 1.131 267 F CA -0.901 57.047 58.000 -0.087 0.000 1.187 267 F CB 0.533 39.503 39.000 -0.050 0.000 1.434 267 F HN 0.310 nan 8.300 nan 0.000 0.553 268 L N 4.019 125.050 121.223 -0.319 0.000 2.505 268 L HA 0.049 4.395 4.340 0.009 0.000 0.279 268 L C 0.619 177.316 176.870 -0.287 0.000 1.211 268 L CA -0.060 54.479 54.840 -0.503 0.000 1.059 268 L CB -0.651 40.807 42.059 -1.002 0.000 1.340 268 L HN 0.445 nan 8.230 nan 0.000 0.447 269 N N 3.052 121.665 118.700 -0.144 0.000 2.413 269 N HA 0.195 4.940 4.740 0.009 0.000 0.266 269 N C 0.282 175.785 175.510 -0.012 0.000 1.238 269 N CA -0.359 52.663 53.050 -0.046 0.000 0.972 269 N CB 0.636 39.132 38.487 0.015 0.000 1.210 269 N HN 0.248 nan 8.380 nan 0.000 0.547 270 K N -0.706 119.715 120.400 0.035 0.000 3.129 270 K HA -0.212 4.113 4.320 0.009 0.000 0.273 270 K C 0.604 177.307 176.600 0.172 0.000 1.123 270 K CA 0.911 57.248 56.287 0.083 0.000 0.800 270 K CB -1.667 30.884 32.500 0.085 0.000 1.238 270 K HN 0.841 nan 8.250 nan 0.000 0.492 271 K N 0.440 120.956 120.400 0.194 0.000 2.209 271 K HA -0.176 4.149 4.320 0.009 0.000 0.204 271 K C 1.329 178.157 176.600 0.381 0.000 1.048 271 K CA 1.877 58.397 56.287 0.389 0.000 0.940 271 K CB -0.072 32.696 32.500 0.447 0.000 0.729 271 K HN 0.294 nan 8.250 nan 0.000 0.451 272 D N 2.287 122.805 120.400 0.196 0.000 2.084 272 D HA -0.208 4.437 4.640 0.009 0.000 0.196 272 D C 2.141 178.533 176.300 0.155 0.000 0.985 272 D CA 1.139 55.212 54.000 0.122 0.000 0.826 272 D CB -0.610 40.225 40.800 0.059 0.000 0.978 272 D HN 0.330 nan 8.370 nan 0.000 0.456 273 L N -0.867 120.460 121.223 0.173 0.000 2.056 273 L HA -0.068 4.277 4.340 0.009 0.000 0.207 273 L C 2.663 179.686 176.870 0.255 0.000 1.078 273 L CA 0.911 55.856 54.840 0.175 0.000 0.749 273 L CB -0.588 41.561 42.059 0.150 0.000 0.901 273 L HN -0.078 nan 8.230 nan 0.000 0.433 274 F N 1.111 121.166 119.950 0.174 0.000 2.216 274 F HA -0.229 4.303 4.527 0.008 0.000 0.300 274 F C 2.471 178.409 175.800 0.230 0.000 1.085 274 F CA 1.774 59.901 58.000 0.211 0.000 1.326 274 F CB -0.135 38.971 39.000 0.177 0.000 1.027 274 F HN 0.110 nan 8.300 nan 0.000 0.497 275 E N 0.249 120.621 120.200 0.286 0.000 2.047 275 E HA -0.242 4.113 4.350 0.009 0.000 0.191 275 E C 2.191 178.799 176.600 0.014 0.000 0.987 275 E CA 1.455 57.970 56.400 0.193 0.000 0.799 275 E CB -0.229 29.533 29.700 0.103 0.000 0.752 275 E HN 0.733 nan 8.360 nan 0.000 0.449 276 E N 0.749 120.972 120.200 0.038 0.000 2.047 276 E HA -0.235 4.121 4.350 0.009 0.000 0.191 276 E C 2.154 178.758 176.600 0.007 0.000 0.987 276 E CA 0.974 57.388 56.400 0.023 0.000 0.799 276 E CB -0.322 29.408 29.700 0.050 0.000 0.752 276 E HN 0.057 nan 8.360 nan 0.000 0.449 277 K N 0.655 121.071 120.400 0.026 0.000 2.103 277 K HA -0.168 4.157 4.320 0.009 0.000 0.207 277 K C 2.063 178.679 176.600 0.026 0.000 1.048 277 K CA 1.251 57.572 56.287 0.057 0.000 0.930 277 K CB -0.144 32.460 32.500 0.172 0.000 0.716 277 K HN 0.184 nan 8.250 nan 0.000 0.444 278 I N 1.414 121.875 120.570 -0.181 0.000 3.111 278 I HA -0.136 4.039 4.170 0.009 0.000 0.272 278 I C 1.349 177.396 176.117 -0.117 0.000 1.268 278 I CA 1.060 62.191 61.300 -0.281 0.000 1.467 278 I CB 0.074 37.626 38.000 -0.746 0.000 1.087 278 I HN 0.091 nan 8.210 nan 0.000 0.467 279 K N 0.112 120.472 120.400 -0.066 0.000 2.057 279 K HA -0.095 4.230 4.320 0.009 0.000 0.206 279 K C 1.854 178.452 176.600 -0.003 0.000 1.050 279 K CA 0.952 57.223 56.287 -0.026 0.000 0.935 279 K CB -0.043 32.448 32.500 -0.014 0.000 0.715 279 K HN 0.185 nan 8.250 nan 0.000 0.439 280 K N 0.504 120.910 120.400 0.009 0.000 2.108 280 K HA 0.071 4.396 4.320 0.009 0.000 0.204 280 K C 1.109 177.735 176.600 0.044 0.000 1.036 280 K CA 0.355 56.655 56.287 0.021 0.000 0.965 280 K CB -0.142 32.366 32.500 0.012 0.000 0.804 280 K HN -0.115 nan 8.250 nan 0.000 0.454 281 S N 3.613 119.362 115.700 0.081 0.000 2.430 281 S HA 0.246 4.722 4.470 0.009 0.000 0.289 281 S C -2.512 172.236 174.600 0.246 0.000 1.143 281 S CA -1.771 56.510 58.200 0.133 0.000 1.067 281 S CB 0.727 63.975 63.200 0.080 0.000 0.964 281 S HN -0.049 nan 8.310 nan 0.000 0.485 282 P HA 0.013 nan 4.420 nan 0.000 0.269 282 P C 0.605 178.087 177.300 0.304 0.000 1.209 282 P CA -0.341 62.871 63.100 0.187 0.000 0.776 282 P CB 0.676 32.460 31.700 0.140 0.000 0.876 283 L N 3.388 124.708 121.223 0.161 0.000 2.552 283 L HA -0.045 4.300 4.340 0.009 0.000 0.227 283 L C 2.043 179.072 176.870 0.265 0.000 1.146 283 L CA 1.661 56.581 54.840 0.133 0.000 0.858 283 L CB -1.078 40.846 42.059 -0.225 0.000 0.969 283 L HN 0.410 nan 8.230 nan 0.000 0.451 284 T N -3.490 111.216 114.554 0.253 0.000 2.995 284 T HA -0.092 4.263 4.350 0.009 0.000 0.269 284 T C 1.922 176.751 174.700 0.214 0.000 1.091 284 T CA 1.130 63.380 62.100 0.251 0.000 1.128 284 T CB -0.602 68.385 68.868 0.199 0.000 0.891 284 T HN 0.346 nan 8.240 nan 0.000 0.492 285 I N 0.751 121.446 120.570 0.208 0.000 2.194 285 I HA -0.238 3.937 4.170 0.009 0.000 0.246 285 I C 2.918 179.126 176.117 0.153 0.000 1.093 285 I CA 1.365 62.758 61.300 0.155 0.000 1.355 285 I CB -0.459 37.618 38.000 0.129 0.000 1.046 285 I HN 0.476 nan 8.210 nan 0.000 0.413 286 C N -0.290 119.123 119.300 0.189 0.000 2.564 286 C HA -0.021 4.444 4.460 0.009 0.000 0.281 286 C C 0.936 175.896 174.990 -0.050 0.000 1.314 286 C CA -0.136 58.897 59.018 0.023 0.000 1.706 286 C CB -0.539 27.095 27.740 -0.177 0.000 2.109 286 C HN 0.319 nan 8.230 nan 0.000 0.502 287 Y N 1.320 121.777 120.300 0.261 0.000 2.478 287 Y HA 0.370 4.925 4.550 0.009 0.000 0.329 287 Y C -1.722 174.316 175.900 0.229 0.000 0.967 287 Y CA -2.271 55.999 58.100 0.284 0.000 1.255 287 Y CB 0.484 39.168 38.460 0.373 0.000 1.103 287 Y HN 0.213 nan 8.280 nan 0.000 0.497 288 P HA -0.149 nan 4.420 nan 0.000 0.216 288 P C 1.092 178.508 177.300 0.195 0.000 1.153 288 P CA 1.392 64.612 63.100 0.199 0.000 0.848 288 P CB 0.514 32.297 31.700 0.139 0.000 0.787 289 E N -1.854 118.484 120.200 0.231 0.000 2.478 289 E HA -0.092 4.263 4.350 0.009 0.000 0.198 289 E C 0.216 176.901 176.600 0.142 0.000 1.046 289 E CA 0.090 56.599 56.400 0.181 0.000 0.870 289 E CB -1.149 28.672 29.700 0.201 0.000 0.818 289 E HN 0.363 nan 8.360 nan 0.000 0.527 290 Y N 0.817 121.111 120.300 -0.010 0.000 2.605 290 Y HA 0.162 4.717 4.550 0.009 0.000 0.336 290 Y C 1.045 176.832 175.900 -0.188 0.000 1.111 290 Y CA -0.225 57.693 58.100 -0.303 0.000 1.422 290 Y CB 0.532 38.727 38.460 -0.441 0.000 1.193 290 Y HN -0.066 nan 8.280 nan 0.000 0.526 291 A N 4.921 127.366 122.820 -0.624 0.000 2.303 291 A HA 0.328 4.654 4.320 0.009 0.000 0.217 291 A C 1.378 178.540 177.584 -0.703 0.000 1.205 291 A CA 0.417 52.163 52.037 -0.486 0.000 0.875 291 A CB -0.660 18.184 19.000 -0.260 0.000 0.910 291 A HN 0.896 nan 8.150 nan 0.000 0.501 292 G N 0.113 108.048 108.800 -1.442 0.000 2.486 292 G HA2 0.383 4.348 3.960 0.009 0.000 0.272 292 G HA3 0.383 4.348 3.960 0.009 0.000 0.272 292 G C 0.542 175.125 174.900 -0.529 0.000 1.426 292 G CA 0.487 45.003 45.100 -0.972 0.000 1.058 292 G HN 0.742 nan 8.290 nan 0.000 0.531 293 S N -1.543 114.082 115.700 -0.125 0.000 2.730 293 S HA 0.352 4.827 4.470 0.009 0.000 0.284 293 S C 0.108 174.815 174.600 0.179 0.000 1.153 293 S CA -0.881 57.336 58.200 0.028 0.000 0.995 293 S CB 1.513 64.718 63.200 0.008 0.000 1.058 293 S HN 0.420 nan 8.310 nan 0.000 0.552 294 N N 1.789 120.544 118.700 0.092 0.000 2.671 294 N HA 0.196 4.941 4.740 0.009 0.000 0.303 294 N C -0.527 174.979 175.510 -0.006 0.000 1.351 294 N CA -0.077 52.997 53.050 0.040 0.000 0.991 294 N CB 0.611 39.110 38.487 0.019 0.000 1.307 294 N HN 0.812 nan 8.380 nan 0.000 0.512 295 T N -2.711 111.859 114.554 0.026 0.000 2.909 295 T HA 0.125 4.481 4.350 0.009 0.000 0.286 295 T C 1.336 176.063 174.700 0.045 0.000 1.002 295 T CA -0.689 61.433 62.100 0.037 0.000 1.074 295 T CB 1.617 70.517 68.868 0.053 0.000 0.984 295 T HN 0.235 nan 8.240 nan 0.000 0.495 296 Y N 2.358 122.625 120.300 -0.055 0.000 2.040 296 Y HA -0.292 4.263 4.550 0.009 0.000 0.275 296 Y C 2.205 178.154 175.900 0.081 0.000 1.171 296 Y CA 2.345 60.438 58.100 -0.013 0.000 1.123 296 Y CB -0.451 38.006 38.460 -0.005 0.000 0.963 296 Y HN 0.808 nan 8.280 nan 0.000 0.493 297 E N 0.258 120.554 120.200 0.159 0.000 2.058 297 E HA -0.238 4.117 4.350 0.009 0.000 0.194 297 E C 2.252 178.837 176.600 -0.024 0.000 0.997 297 E CA 1.790 58.209 56.400 0.032 0.000 0.801 297 E CB -0.339 29.419 29.700 0.097 0.000 0.746 297 E HN 0.698 nan 8.360 nan 0.000 0.450 298 E N -0.132 120.092 120.200 0.039 0.000 2.072 298 E HA -0.139 4.216 4.350 0.009 0.000 0.190 298 E C 1.978 178.651 176.600 0.122 0.000 0.982 298 E CA 0.869 57.322 56.400 0.088 0.000 0.803 298 E CB -0.064 29.705 29.700 0.115 0.000 0.755 298 E HN 0.253 nan 8.360 nan 0.000 0.453 299 A N 1.372 124.234 122.820 0.070 0.000 1.855 299 A HA -0.066 4.259 4.320 0.009 0.000 0.215 299 A C 2.447 180.053 177.584 0.037 0.000 1.191 299 A CA 1.704 53.735 52.037 -0.011 0.000 0.613 299 A CB -0.947 18.033 19.000 -0.034 0.000 0.829 299 A HN 0.386 nan 8.150 nan 0.000 0.442 300 A N -0.159 122.687 122.820 0.043 0.000 1.958 300 A HA -0.000 4.325 4.320 0.009 0.000 0.221 300 A C 2.432 180.045 177.584 0.047 0.000 1.178 300 A CA 2.531 54.518 52.037 -0.084 0.000 0.642 300 A CB -0.942 17.876 19.000 -0.303 0.000 0.816 300 A HN 1.140 nan 8.150 nan 0.000 0.453 301 A N -2.175 120.659 122.820 0.023 0.000 1.930 301 A HA 0.042 4.367 4.320 0.009 0.000 0.215 301 A C 2.094 179.723 177.584 0.075 0.000 1.176 301 A CA 1.412 53.489 52.037 0.068 0.000 0.632 301 A CB -0.659 18.363 19.000 0.036 0.000 0.819 301 A HN 0.660 nan 8.150 nan 0.000 0.445 302 Y N 0.676 120.939 120.300 -0.061 0.000 2.145 302 Y HA -0.179 4.376 4.550 0.009 0.000 0.286 302 Y C 1.982 177.754 175.900 -0.213 0.000 1.145 302 Y CA 1.673 59.698 58.100 -0.124 0.000 1.148 302 Y CB -0.295 38.024 38.460 -0.234 0.000 0.981 302 Y HN 0.270 nan 8.280 nan 0.000 0.507 303 I N 0.224 120.696 120.570 -0.163 0.000 2.127 303 I HA -0.403 3.772 4.170 0.009 0.000 0.241 303 I C 2.647 178.737 176.117 -0.045 0.000 1.075 303 I CA 2.016 63.235 61.300 -0.135 0.000 1.334 303 I CB -0.646 37.282 38.000 -0.120 0.000 1.040 303 I HN 0.316 nan 8.210 nan 0.000 0.405 304 Q N 0.311 120.064 119.800 -0.077 0.000 2.112 304 Q HA -0.323 4.022 4.340 0.009 0.000 0.206 304 Q C 2.517 178.488 176.000 -0.049 0.000 0.987 304 Q CA 2.550 58.306 55.803 -0.079 0.000 0.858 304 Q CB -0.387 28.386 28.738 0.059 0.000 0.905 304 Q HN 0.668 nan 8.270 nan 0.000 0.420 305 C N 0.531 119.771 119.300 -0.100 0.000 2.446 305 C HA -0.104 4.361 4.460 0.009 0.000 0.277 305 C C 2.696 177.586 174.990 -0.167 0.000 1.275 305 C CA 1.019 59.959 59.018 -0.130 0.000 1.727 305 C CB -0.780 26.861 27.740 -0.166 0.000 2.010 305 C HN 0.608 nan 8.230 nan 0.000 0.486 306 Q N 0.062 119.685 119.800 -0.295 0.000 2.077 306 Q HA -0.165 4.180 4.340 0.009 0.000 0.206 306 Q C 1.951 177.864 176.000 -0.145 0.000 0.989 306 Q CA 1.928 57.562 55.803 -0.282 0.000 0.853 306 Q CB -0.908 27.592 28.738 -0.396 0.000 0.907 306 Q HN 0.776 nan 8.270 nan 0.000 0.418 307 F N 1.261 121.106 119.950 -0.174 0.000 2.134 307 F HA -0.130 4.403 4.527 0.009 0.000 0.299 307 F C 2.339 178.092 175.800 -0.077 0.000 1.097 307 F CA 1.217 59.104 58.000 -0.189 0.000 1.264 307 F CB -0.210 38.521 39.000 -0.450 0.000 1.001 307 F HN 0.175 nan 8.300 nan 0.000 0.479 308 E N -0.144 120.106 120.200 0.083 0.000 2.106 308 E HA -0.179 4.176 4.350 0.009 0.000 0.192 308 E C 1.588 178.235 176.600 0.077 0.000 0.984 308 E CA 1.114 57.568 56.400 0.089 0.000 0.806 308 E CB -0.216 29.496 29.700 0.020 0.000 0.750 308 E HN 0.335 nan 8.360 nan 0.000 0.458 309 D N 0.864 121.278 120.400 0.024 0.000 2.265 309 D HA -0.147 4.498 4.640 0.009 0.000 0.208 309 D C 1.842 178.159 176.300 0.028 0.000 0.977 309 D CA 0.689 54.694 54.000 0.008 0.000 0.871 309 D CB -0.101 40.683 40.800 -0.026 0.000 0.925 309 D HN 0.216 nan 8.370 nan 0.000 0.485 310 L N 0.184 121.448 121.223 0.068 0.000 2.191 310 L HA -0.114 4.231 4.340 0.009 0.000 0.212 310 L C 1.032 177.922 176.870 0.034 0.000 1.103 310 L CA 0.144 55.023 54.840 0.066 0.000 0.769 310 L CB -0.531 41.614 42.059 0.142 0.000 0.908 310 L HN -0.057 nan 8.230 nan 0.000 0.438 311 N N 1.371 120.106 118.700 0.059 0.000 2.434 311 N HA -0.073 4.673 4.740 0.009 0.000 0.268 311 N C 0.535 176.041 175.510 -0.006 0.000 1.256 311 N CA 0.651 53.705 53.050 0.007 0.000 0.914 311 N CB 0.614 39.117 38.487 0.026 0.000 1.088 311 N HN 0.090 nan 8.380 nan 0.000 0.478 312 K N 2.574 122.961 120.400 -0.022 0.000 2.444 312 K HA 0.147 4.472 4.320 0.009 0.000 0.193 312 K C -0.014 176.577 176.600 -0.014 0.000 1.024 312 K CA 0.407 56.685 56.287 -0.015 0.000 1.077 312 K CB 0.446 32.935 32.500 -0.018 0.000 0.833 312 K HN 0.393 nan 8.250 nan 0.000 0.517 313 R N 0.381 120.871 120.500 -0.016 0.000 2.653 313 R HA 0.175 4.521 4.340 0.009 0.000 0.269 313 R C 0.104 176.395 176.300 -0.014 0.000 1.603 313 R CA -0.147 55.945 56.100 -0.014 0.000 1.671 313 R CB 0.595 30.886 30.300 -0.014 0.000 1.300 313 R HN -0.046 nan 8.270 nan 0.000 0.668 314 K N 0.208 120.601 120.400 -0.012 0.000 2.211 314 K HA -0.095 4.230 4.320 0.009 0.000 0.203 314 K C 0.682 177.273 176.600 -0.015 0.000 1.050 314 K CA 1.036 57.314 56.287 -0.014 0.000 0.945 314 K CB 0.269 32.764 32.500 -0.010 0.000 0.732 314 K HN 0.254 nan 8.250 nan 0.000 0.451 315 D N -0.143 120.252 120.400 -0.009 0.000 2.178 315 D HA -0.084 4.561 4.640 0.009 0.000 0.202 315 D C 1.512 177.809 176.300 -0.005 0.000 0.974 315 D CA 1.269 55.266 54.000 -0.006 0.000 0.841 315 D CB 0.020 40.818 40.800 -0.003 0.000 0.953 315 D HN 0.149 nan 8.370 nan 0.000 0.478 316 T N -0.655 113.895 114.554 -0.007 0.000 3.042 316 T HA 0.045 4.400 4.350 0.009 0.000 0.245 316 T C 0.949 175.646 174.700 -0.006 0.000 1.029 316 T CA 0.061 62.159 62.100 -0.004 0.000 1.120 316 T CB 0.744 69.610 68.868 -0.003 0.000 0.917 316 T HN -0.130 nan 8.240 nan 0.000 0.467 317 K N 2.332 122.723 120.400 -0.015 0.000 2.206 317 K HA 0.387 4.712 4.320 0.009 0.000 0.264 317 K C -1.055 175.508 176.600 -0.062 0.000 0.967 317 K CA -0.478 55.794 56.287 -0.024 0.000 0.844 317 K CB 1.201 33.689 32.500 -0.019 0.000 1.099 317 K HN 0.032 nan 8.250 nan 0.000 0.441 318 E N 5.168 125.297 120.200 -0.117 0.000 2.191 318 E HA 0.284 4.640 4.350 0.009 0.000 0.263 318 E C -0.799 175.518 176.600 -0.471 0.000 0.881 318 E CA -0.688 55.544 56.400 -0.280 0.000 0.757 318 E CB 0.946 30.434 29.700 -0.353 0.000 1.147 318 E HN 0.609 nan 8.360 nan 0.000 0.414 319 I N 3.898 124.277 120.570 -0.319 0.000 2.472 319 I HA 0.084 4.260 4.170 0.009 0.000 0.290 319 I C -0.608 175.289 176.117 -0.367 0.000 1.016 319 I CA -0.426 60.763 61.300 -0.185 0.000 1.348 319 I CB 0.536 38.566 38.000 0.049 0.000 1.417 319 I HN 0.531 nan 8.210 nan 0.000 0.521 320 Y N 3.873 124.244 120.300 0.118 0.000 2.958 320 Y HA 0.243 4.798 4.550 0.009 0.000 0.336 320 Y C 0.635 176.607 175.900 0.118 0.000 1.160 320 Y CA -0.763 57.403 58.100 0.109 0.000 1.292 320 Y CB 0.105 38.680 38.460 0.191 0.000 1.306 320 Y HN 0.469 nan 8.280 nan 0.000 0.547 321 T N 2.814 117.398 114.554 0.051 0.000 2.900 321 T HA 0.176 4.531 4.350 0.009 0.000 0.307 321 T C -0.192 174.396 174.700 -0.186 0.000 1.065 321 T CA 0.040 62.121 62.100 -0.030 0.000 1.105 321 T CB 0.407 69.205 68.868 -0.117 0.000 0.979 321 T HN 0.509 nan 8.240 nan 0.000 0.544 322 H N -0.094 118.946 119.070 -0.051 0.000 3.037 322 H HA 0.314 4.876 4.556 0.009 0.000 0.355 322 H C -1.417 173.751 175.328 -0.266 0.000 1.263 322 H CA -0.814 55.217 56.048 -0.030 0.000 1.129 322 H CB 1.423 31.112 29.762 -0.122 0.000 1.861 322 H HN 0.463 nan 8.280 nan 0.000 0.546 323 F N 1.904 121.853 119.950 -0.002 0.000 2.359 323 F HA 0.183 4.715 4.527 0.008 0.000 0.370 323 F C 0.734 176.490 175.800 -0.073 0.000 1.077 323 F CA -0.569 57.407 58.000 -0.041 0.000 1.136 323 F CB 1.128 40.140 39.000 0.020 0.000 1.387 323 F HN 0.323 nan 8.300 nan 0.000 0.468 324 T N -1.701 112.793 114.554 -0.100 0.000 2.927 324 T HA 0.459 4.814 4.350 0.009 0.000 0.281 324 T C -0.457 174.228 174.700 -0.025 0.000 0.998 324 T CA -0.869 61.147 62.100 -0.141 0.000 1.019 324 T CB 1.835 70.464 68.868 -0.397 0.000 1.061 324 T HN 0.590 nan 8.240 nan 0.000 0.518 325 C N 1.964 121.251 119.300 -0.021 0.000 2.437 325 C HA 0.779 5.245 4.460 0.009 0.000 0.307 325 C C 1.607 176.580 174.990 -0.028 0.000 1.093 325 C CA -0.190 58.826 59.018 -0.002 0.000 1.463 325 C CB -1.033 26.713 27.740 0.009 0.000 1.926 325 C HN 1.116 nan 8.230 nan 0.000 0.420 326 A N 3.588 126.395 122.820 -0.022 0.000 2.070 326 A HA -0.055 4.270 4.320 0.009 0.000 0.220 326 A C 2.055 179.605 177.584 -0.057 0.000 1.159 326 A CA 2.268 54.292 52.037 -0.022 0.000 0.656 326 A CB -0.581 18.424 19.000 0.009 0.000 0.800 326 A HN 1.170 nan 8.150 nan 0.000 0.453 327 T N -2.512 111.999 114.554 -0.072 0.000 3.085 327 T HA 0.012 4.367 4.350 0.009 0.000 0.263 327 T C 0.528 175.172 174.700 -0.094 0.000 1.127 327 T CA 0.518 62.553 62.100 -0.108 0.000 1.103 327 T CB -0.163 68.613 68.868 -0.153 0.000 0.921 327 T HN 0.349 nan 8.240 nan 0.000 0.510 328 D N 1.565 121.924 120.400 -0.068 0.000 2.347 328 D HA 0.199 4.845 4.640 0.009 0.000 0.235 328 D C 0.739 177.005 176.300 -0.057 0.000 1.149 328 D CA -0.043 53.924 54.000 -0.056 0.000 0.850 328 D CB 1.617 42.392 40.800 -0.041 0.000 1.061 328 D HN 0.044 nan 8.370 nan 0.000 0.487 329 T N 3.572 118.088 114.554 -0.063 0.000 2.746 329 T HA -0.137 4.218 4.350 0.009 0.000 0.267 329 T C 1.816 176.486 174.700 -0.050 0.000 1.039 329 T CA 1.028 63.083 62.100 -0.074 0.000 1.142 329 T CB 0.251 69.071 68.868 -0.080 0.000 0.866 329 T HN 0.423 nan 8.240 nan 0.000 0.444 330 K N 1.144 121.528 120.400 -0.027 0.000 2.026 330 K HA -0.085 4.241 4.320 0.009 0.000 0.208 330 K C 2.443 179.069 176.600 0.043 0.000 1.048 330 K CA 1.090 57.381 56.287 0.006 0.000 0.929 330 K CB -0.257 32.239 32.500 -0.006 0.000 0.713 330 K HN 0.284 nan 8.250 nan 0.000 0.439 331 N N 0.999 119.706 118.700 0.012 0.000 2.104 331 N HA -0.155 4.590 4.740 0.009 0.000 0.190 331 N C 1.719 177.275 175.510 0.077 0.000 1.024 331 N CA 1.325 54.397 53.050 0.037 0.000 0.853 331 N CB 0.123 38.605 38.487 -0.009 0.000 1.008 331 N HN -0.049 nan 8.380 nan 0.000 0.424 332 V N 1.211 121.132 119.914 0.012 0.000 2.379 332 V HA -0.172 3.953 4.120 0.009 0.000 0.245 332 V C 2.641 178.755 176.094 0.033 0.000 1.044 332 V CA 1.570 63.866 62.300 -0.006 0.000 1.036 332 V CB -0.713 31.072 31.823 -0.065 0.000 0.664 332 V HN 0.373 nan 8.190 nan 0.000 0.453 333 Q N -0.426 119.374 119.800 0.000 0.000 2.045 333 Q HA -0.277 4.069 4.340 0.009 0.000 0.206 333 Q C 2.135 178.192 176.000 0.095 0.000 0.991 333 Q CA 2.577 58.378 55.803 -0.002 0.000 0.851 333 Q CB -0.337 28.386 28.738 -0.025 0.000 0.911 333 Q HN 0.583 nan 8.270 nan 0.000 0.418 334 F N 0.247 120.206 119.950 0.015 0.000 2.025 334 F HA -0.271 4.260 4.527 0.008 0.000 0.297 334 F C 1.956 177.791 175.800 0.059 0.000 1.132 334 F CA 1.881 59.906 58.000 0.041 0.000 1.191 334 F CB -0.537 38.479 39.000 0.026 0.000 0.963 334 F HN -0.047 nan 8.300 nan 0.000 0.481 335 V N -0.101 119.911 119.914 0.162 0.000 2.688 335 V HA -0.291 3.834 4.120 0.009 0.000 0.256 335 V C 2.114 178.193 176.094 -0.026 0.000 1.084 335 V CA 1.772 64.078 62.300 0.010 0.000 1.103 335 V CB -1.080 30.687 31.823 -0.094 0.000 0.688 335 V HN 0.419 nan 8.190 nan 0.000 0.480 336 F N 1.386 121.284 119.950 -0.086 0.000 2.187 336 F HA -0.045 4.487 4.527 0.007 0.000 0.295 336 F C 2.148 177.970 175.800 0.036 0.000 1.091 336 F CA 1.287 59.272 58.000 -0.026 0.000 1.308 336 F CB -0.365 38.599 39.000 -0.061 0.000 1.030 336 F HN 0.224 nan 8.300 nan 0.000 0.487 337 D N 0.477 120.853 120.400 -0.039 0.000 2.116 337 D HA -0.237 4.408 4.640 0.009 0.000 0.193 337 D C 2.374 178.611 176.300 -0.105 0.000 0.998 337 D CA 1.658 55.671 54.000 0.020 0.000 0.836 337 D CB -0.855 39.941 40.800 -0.006 0.000 0.951 337 D HN 0.336 nan 8.370 nan 0.000 0.449 338 A N 0.614 123.322 122.820 -0.187 0.000 1.940 338 A HA -0.141 4.184 4.320 0.009 0.000 0.219 338 A C 2.579 180.127 177.584 -0.060 0.000 1.176 338 A CA 1.329 53.307 52.037 -0.099 0.000 0.631 338 A CB -0.727 18.266 19.000 -0.011 0.000 0.814 338 A HN 0.165 nan 8.150 nan 0.000 0.446 339 V N 0.399 120.222 119.914 -0.152 0.000 2.255 339 V HA -0.228 3.897 4.120 0.009 0.000 0.243 339 V C 3.078 179.045 176.094 -0.211 0.000 1.038 339 V CA 2.520 64.724 62.300 -0.160 0.000 1.008 339 V CB -1.275 30.478 31.823 -0.117 0.000 0.645 339 V HN 0.845 nan 8.190 nan 0.000 0.449 340 T N -2.040 112.312 114.554 -0.337 0.000 2.699 340 T HA -0.286 4.069 4.350 0.009 0.000 0.268 340 T C 1.569 176.194 174.700 -0.124 0.000 1.036 340 T CA 1.852 63.849 62.100 -0.172 0.000 1.147 340 T CB -0.593 68.255 68.868 -0.033 0.000 0.862 340 T HN 0.409 nan 8.240 nan 0.000 0.446 341 D N 1.377 121.708 120.400 -0.116 0.000 2.106 341 D HA -0.089 4.556 4.640 0.009 0.000 0.191 341 D C 2.391 178.617 176.300 -0.124 0.000 0.997 341 D CA 1.435 55.375 54.000 -0.099 0.000 0.834 341 D CB -0.710 40.051 40.800 -0.065 0.000 0.956 341 D HN 0.386 nan 8.370 nan 0.000 0.448 342 V N 1.170 120.986 119.914 -0.165 0.000 2.392 342 V HA -0.236 3.889 4.120 0.009 0.000 0.249 342 V C 2.497 178.432 176.094 -0.264 0.000 1.059 342 V CA 1.176 63.312 62.300 -0.273 0.000 1.051 342 V CB -0.473 31.047 31.823 -0.506 0.000 0.658 342 V HN 0.197 nan 8.190 nan 0.000 0.455 343 I N -0.405 120.043 120.570 -0.203 0.000 2.133 343 I HA -0.205 3.970 4.170 0.009 0.000 0.238 343 I C 2.367 178.377 176.117 -0.178 0.000 1.074 343 I CA 1.713 62.913 61.300 -0.167 0.000 1.342 343 I CB -0.373 37.568 38.000 -0.098 0.000 1.053 343 I HN 0.187 nan 8.210 nan 0.000 0.404 344 I N 1.038 121.506 120.570 -0.169 0.000 2.087 344 I HA -0.392 3.783 4.170 0.009 0.000 0.240 344 I C 2.564 178.579 176.117 -0.170 0.000 1.054 344 I CA 1.852 63.056 61.300 -0.160 0.000 1.311 344 I CB -0.557 37.362 38.000 -0.133 0.000 1.024 344 I HN 0.218 nan 8.210 nan 0.000 0.402 345 K N 0.359 120.648 120.400 -0.186 0.000 2.063 345 K HA -0.183 4.143 4.320 0.009 0.000 0.208 345 K C 1.873 178.144 176.600 -0.548 0.000 1.048 345 K CA 1.571 57.642 56.287 -0.359 0.000 0.928 345 K CB -0.329 32.018 32.500 -0.255 0.000 0.713 345 K HN 0.318 nan 8.250 nan 0.000 0.442 346 N N 0.818 119.312 118.700 -0.344 0.000 2.270 346 N HA -0.070 4.675 4.740 0.009 0.000 0.181 346 N C 1.371 176.754 175.510 -0.212 0.000 1.016 346 N CA 0.843 53.729 53.050 -0.273 0.000 0.870 346 N CB -0.235 38.145 38.487 -0.178 0.000 0.979 346 N HN 0.182 nan 8.380 nan 0.000 0.431 347 N N 1.098 119.685 118.700 -0.189 0.000 2.062 347 N HA -0.012 4.733 4.740 0.009 0.000 0.191 347 N C 1.898 177.332 175.510 -0.128 0.000 1.042 347 N CA 0.605 53.571 53.050 -0.141 0.000 0.845 347 N CB -0.601 37.800 38.487 -0.143 0.000 1.024 347 N HN 0.167 nan 8.380 nan 0.000 0.424 348 L N 1.185 122.325 121.223 -0.138 0.000 2.043 348 L HA -0.223 4.123 4.340 0.009 0.000 0.212 348 L C 2.163 178.988 176.870 -0.075 0.000 1.075 348 L CA 1.385 56.187 54.840 -0.065 0.000 0.752 348 L CB -0.381 41.704 42.059 0.044 0.000 0.891 348 L HN 0.215 nan 8.230 nan 0.000 0.432 349 K N -0.245 120.010 120.400 -0.242 0.000 2.032 349 K HA -0.201 4.125 4.320 0.009 0.000 0.209 349 K C 1.758 178.318 176.600 -0.067 0.000 1.048 349 K CA 1.703 57.894 56.287 -0.160 0.000 0.927 349 K CB -0.393 31.944 32.500 -0.272 0.000 0.712 349 K HN 0.322 nan 8.250 nan 0.000 0.441 350 D N 1.017 121.367 120.400 -0.084 0.000 2.103 350 D HA -0.176 4.469 4.640 0.009 0.000 0.190 350 D C 1.924 178.206 176.300 -0.030 0.000 0.997 350 D CA 1.146 55.117 54.000 -0.049 0.000 0.833 350 D CB -0.645 40.123 40.800 -0.054 0.000 0.961 350 D HN 0.213 nan 8.370 nan 0.000 0.447 351 C N 0.187 119.468 119.300 -0.032 0.000 2.443 351 C HA 0.167 4.632 4.460 0.009 0.000 0.290 351 C C 1.660 176.650 174.990 0.001 0.000 1.476 351 C CA 0.518 59.525 59.018 -0.017 0.000 1.772 351 C CB -1.436 26.291 27.740 -0.022 0.000 1.714 351 C HN 0.610 nan 8.230 nan 0.000 0.562 352 G N 0.644 109.451 108.800 0.012 0.000 2.272 352 G HA2 -0.252 3.714 3.960 0.009 0.000 0.280 352 G HA3 -0.252 3.714 3.960 0.009 0.000 0.280 352 G C 0.147 175.077 174.900 0.051 0.000 1.067 352 G CA 0.095 45.215 45.100 0.033 0.000 0.902 352 G HN 0.605 nan 8.290 nan 0.000 0.500 353 L N -1.243 120.026 121.223 0.077 0.000 3.202 353 L HA 0.491 4.836 4.340 0.009 0.000 0.278 353 L C 0.529 177.513 176.870 0.190 0.000 1.268 353 L CA -0.601 54.294 54.840 0.091 0.000 1.034 353 L CB 0.018 42.111 42.059 0.056 0.000 1.407 353 L HN 0.204 nan 8.230 nan 0.000 0.581 354 F N 0.000 119.938 119.950 -0.020 0.000 2.286 354 F HA 0.000 4.532 4.527 0.008 0.000 0.279 354 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 354 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574