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 2oy8_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTYEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTYE KFNEKGELSE KKITRADKSS TYEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTYEKFNE KGEVSEKIIT RADGTRLEYT GIKSDGSGKA DATA SEQUENCE KEVLKGYVLE GTLTAEKTTL VVKEGTVTLS KNISKSGEVS VELNDTDSSA DATA SEQUENCE ATKKTAAWNS GTSTLTITVN SKKTKDLVFT SSNTITVQQY DSNGTSLEGS DATA SEQUENCE AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.034 0.000 1.280 28 N CA 0.000 53.065 53.050 0.025 0.000 0.885 28 N CB 0.000 38.499 38.487 0.021 0.000 1.341 29 S N 0.548 116.265 115.700 0.028 0.000 2.651 29 S HA 0.716 5.196 4.470 0.015 0.000 0.291 29 S C -0.327 174.285 174.600 0.020 0.000 1.141 29 S CA -0.540 57.677 58.200 0.030 0.000 1.027 29 S CB 2.471 65.685 63.200 0.024 0.000 1.043 29 S HN 0.010 nan 8.310 nan 0.000 0.530 30 V N 2.143 122.066 119.914 0.015 0.000 2.398 30 V HA 0.452 4.581 4.120 0.015 0.000 0.286 30 V C 0.253 176.347 176.094 -0.000 0.000 1.026 30 V CA -0.610 61.691 62.300 0.003 0.000 0.868 30 V CB 1.699 33.517 31.823 -0.009 0.000 0.982 30 V HN 0.858 nan 8.190 nan 0.000 0.443 31 S N 4.309 120.008 115.700 -0.001 0.000 2.513 31 S HA 0.573 5.052 4.470 0.015 0.000 0.276 31 S C -0.585 174.011 174.600 -0.007 0.000 1.254 31 S CA -0.405 57.794 58.200 -0.002 0.000 1.053 31 S CB 0.885 64.086 63.200 0.000 0.000 0.958 31 S HN 0.497 nan 8.310 nan 0.000 0.491 32 V N 5.467 125.377 119.914 -0.008 0.000 2.495 32 V HA 0.390 4.519 4.120 0.015 0.000 0.298 32 V C -0.430 175.660 176.094 -0.007 0.000 1.031 32 V CA -0.983 61.311 62.300 -0.011 0.000 0.871 32 V CB 1.908 33.721 31.823 -0.017 0.000 0.988 32 V HN 0.838 nan 8.190 nan 0.000 0.432 33 D N 4.900 125.296 120.400 -0.007 0.000 2.264 33 D HA 0.556 5.205 4.640 0.015 0.000 0.250 33 D C -0.356 175.942 176.300 -0.004 0.000 1.113 33 D CA 0.106 54.103 54.000 -0.005 0.000 0.871 33 D CB 1.995 42.792 40.800 -0.005 0.000 1.167 33 D HN 0.277 nan 8.370 nan 0.000 0.447 34 L N 2.250 123.471 121.223 -0.002 0.000 2.301 34 L HA 0.425 4.774 4.340 0.015 0.000 0.264 34 L C -2.341 174.529 176.870 0.000 0.000 1.016 34 L CA -2.266 52.574 54.840 -0.000 0.000 0.821 34 L CB 1.518 43.578 42.059 0.002 0.000 1.346 34 L HN 0.033 nan 8.230 nan 0.000 0.429 35 P HA 0.128 nan 4.420 nan 0.000 0.263 35 P C 0.424 177.726 177.300 0.003 0.000 1.195 35 P CA 0.644 63.746 63.100 0.004 0.000 0.762 35 P CB 0.453 32.159 31.700 0.009 0.000 0.799 36 G N 2.200 110.999 108.800 -0.002 0.000 2.151 36 G HA2 -0.186 3.783 3.960 0.015 0.000 0.156 36 G HA3 -0.186 3.783 3.960 0.015 0.000 0.156 36 G C 0.451 175.342 174.900 -0.016 0.000 1.017 36 G CA -0.071 45.023 45.100 -0.010 0.000 0.686 36 G HN 0.470 nan 8.290 nan 0.000 0.503 37 S N -1.668 114.025 115.700 -0.013 0.000 3.473 37 S HA -0.246 4.233 4.470 0.015 0.000 0.339 37 S C 0.831 175.424 174.600 -0.011 0.000 1.148 37 S CA 1.948 60.140 58.200 -0.014 0.000 0.969 37 S CB -1.118 62.070 63.200 -0.020 0.000 0.936 37 S HN 0.890 nan 8.310 nan 0.000 0.530 38 M N 0.246 119.842 119.600 -0.007 0.000 2.444 38 M HA 0.474 4.963 4.480 0.015 0.000 0.319 38 M C 0.172 176.470 176.300 -0.002 0.000 1.183 38 M CA -0.035 55.263 55.300 -0.004 0.000 1.032 38 M CB 1.364 33.964 32.600 -0.000 0.000 1.569 38 M HN -0.005 nan 8.290 nan 0.000 0.468 39 K N 0.691 121.091 120.400 -0.000 0.000 2.422 39 K HA 0.700 5.029 4.320 0.015 0.000 0.251 39 K C -1.815 174.787 176.600 0.003 0.000 0.933 39 K CA -0.698 55.589 56.287 0.000 0.000 0.798 39 K CB 2.861 35.361 32.500 0.000 0.000 1.238 39 K HN 0.433 nan 8.250 nan 0.000 0.428 40 V N 4.166 124.082 119.914 0.003 0.000 2.680 40 V HA 0.488 4.617 4.120 0.015 0.000 0.309 40 V C -1.640 174.457 176.094 0.005 0.000 1.052 40 V CA -0.963 61.340 62.300 0.006 0.000 0.908 40 V CB 1.518 33.345 31.823 0.006 0.000 1.001 40 V HN 0.510 nan 8.190 nan 0.000 0.431 41 L N 6.785 128.015 121.223 0.011 0.000 2.272 41 L HA 0.593 4.942 4.340 0.015 0.000 0.289 41 L C -0.185 176.698 176.870 0.020 0.000 1.032 41 L CA -0.029 54.819 54.840 0.013 0.000 0.810 41 L CB 1.635 43.703 42.059 0.016 0.000 1.205 41 L HN 0.462 nan 8.230 nan 0.000 0.422 42 V N 1.741 121.665 119.914 0.017 0.000 2.459 42 V HA 0.471 4.600 4.120 0.015 0.000 0.295 42 V C 0.291 176.422 176.094 0.061 0.000 1.029 42 V CA -0.981 61.337 62.300 0.030 0.000 0.874 42 V CB 1.671 33.482 31.823 -0.021 0.000 0.985 42 V HN 0.878 nan 8.190 nan 0.000 0.438 43 S N 3.046 118.812 115.700 0.111 0.000 2.552 43 S HA 0.085 4.564 4.470 0.015 0.000 0.289 43 S C 0.939 175.642 174.600 0.171 0.000 1.304 43 S CA -0.291 57.982 58.200 0.122 0.000 1.063 43 S CB 0.906 64.178 63.200 0.120 0.000 0.848 43 S HN 0.730 nan 8.310 nan 0.000 0.499 44 K N 2.655 123.123 120.400 0.114 0.000 2.057 44 K HA 0.002 4.331 4.320 0.015 0.000 0.207 44 K C 0.390 177.100 176.600 0.184 0.000 1.049 44 K CA 1.194 57.550 56.287 0.115 0.000 0.931 44 K CB -0.324 32.216 32.500 0.066 0.000 0.714 44 K HN 0.677 nan 8.250 nan 0.000 0.440 45 S N -0.204 115.575 115.700 0.133 0.000 2.578 45 S HA 0.254 4.733 4.470 0.015 0.000 0.283 45 S C -0.493 174.086 174.600 -0.036 0.000 1.195 45 S CA -0.793 57.449 58.200 0.069 0.000 1.050 45 S CB 1.699 64.909 63.200 0.017 0.000 1.012 45 S HN 0.244 nan 8.310 nan 0.000 0.511 46 S N 2.092 117.624 115.700 -0.280 0.000 2.563 46 S HA 0.068 4.547 4.470 0.015 0.000 0.284 46 S C 0.720 175.174 174.600 -0.243 0.000 1.331 46 S CA -0.500 57.367 58.200 -0.556 0.000 1.047 46 S CB -0.152 62.722 63.200 -0.543 0.000 0.859 46 S HN 0.792 nan 8.310 nan 0.000 0.514 47 N N 3.136 121.714 118.700 -0.203 0.000 2.327 47 N HA 0.315 5.064 4.740 0.015 0.000 0.285 47 N C 1.232 176.688 175.510 -0.091 0.000 1.299 47 N CA 0.252 53.241 53.050 -0.101 0.000 0.944 47 N CB -0.749 37.701 38.487 -0.062 0.000 1.067 47 N HN 0.488 nan 8.380 nan 0.000 0.514 48 A N -1.630 121.154 122.820 -0.059 0.000 2.070 48 A HA -0.071 4.258 4.320 0.015 0.000 0.220 48 A C 0.368 177.920 177.584 -0.053 0.000 1.159 48 A CA 1.213 53.222 52.037 -0.048 0.000 0.656 48 A CB -0.721 18.260 19.000 -0.031 0.000 0.800 48 A HN 0.702 nan 8.150 nan 0.000 0.453 49 D N -1.750 118.613 120.400 -0.063 0.000 2.509 49 D HA 0.419 5.068 4.640 0.015 0.000 0.275 49 D C 1.002 177.248 176.300 -0.090 0.000 1.189 49 D CA 0.320 54.284 54.000 -0.059 0.000 1.098 49 D CB -0.216 40.558 40.800 -0.042 0.000 1.177 49 D HN 0.038 nan 8.370 nan 0.000 0.599 50 G N -0.185 108.568 108.800 -0.077 0.000 3.591 50 G HA2 0.133 4.102 3.960 0.015 0.000 0.282 50 G HA3 0.133 4.102 3.960 0.015 0.000 0.282 50 G C 0.258 175.085 174.900 -0.122 0.000 1.238 50 G CA -0.084 44.959 45.100 -0.095 0.000 0.993 50 G HN -0.100 nan 8.290 nan 0.000 0.542 51 K N 0.103 120.397 120.400 -0.176 0.000 2.435 51 K HA 0.476 4.805 4.320 0.015 0.000 0.251 51 K C -1.567 174.904 176.600 -0.216 0.000 0.954 51 K CA -0.784 55.444 56.287 -0.099 0.000 0.820 51 K CB 2.138 34.622 32.500 -0.026 0.000 1.292 51 K HN 0.107 nan 8.250 nan 0.000 0.436 52 Y N 0.255 120.558 120.300 0.005 0.000 2.409 52 Y HA 0.258 4.817 4.550 0.016 0.000 0.339 52 Y C 0.299 176.202 175.900 0.006 0.000 1.033 52 Y CA -0.712 57.391 58.100 0.005 0.000 1.094 52 Y CB 1.281 39.744 38.460 0.005 0.000 1.210 52 Y HN 0.367 nan 8.280 nan 0.000 0.456 53 D N 3.070 123.559 120.400 0.148 0.000 2.256 53 D HA 0.419 5.069 4.640 0.015 0.000 0.250 53 D C -0.740 175.611 176.300 0.085 0.000 1.093 53 D CA -0.049 54.003 54.000 0.086 0.000 0.882 53 D CB 1.360 42.193 40.800 0.054 0.000 1.185 53 D HN 0.388 nan 8.370 nan 0.000 0.437 54 L N 2.720 123.979 121.223 0.061 0.000 2.356 54 L HA 0.566 4.915 4.340 0.015 0.000 0.277 54 L C -0.221 176.670 176.870 0.035 0.000 0.996 54 L CA -0.760 54.108 54.840 0.046 0.000 0.822 54 L CB 2.209 44.293 42.059 0.042 0.000 1.256 54 L HN 0.217 nan 8.230 nan 0.000 0.413 55 I N 2.440 123.028 120.570 0.029 0.000 2.647 55 I HA 0.875 5.054 4.170 0.015 0.000 0.295 55 I C -1.316 174.813 176.117 0.020 0.000 1.078 55 I CA -0.296 61.018 61.300 0.024 0.000 1.048 55 I CB 2.110 40.123 38.000 0.022 0.000 1.239 55 I HN 0.750 nan 8.210 nan 0.000 0.421 56 A N 4.216 127.047 122.820 0.019 0.000 2.549 56 A HA 0.743 5.072 4.320 0.015 0.000 0.297 56 A C -1.014 176.579 177.584 0.015 0.000 1.061 56 A CA -0.478 51.568 52.037 0.015 0.000 0.690 56 A CB 1.933 20.943 19.000 0.016 0.000 1.287 56 A HN 0.617 nan 8.150 nan 0.000 0.402 57 T N 1.500 116.061 114.554 0.011 0.000 2.758 57 T HA 0.557 4.916 4.350 0.015 0.000 0.285 57 T C -0.743 173.962 174.700 0.008 0.000 0.981 57 T CA -0.232 61.875 62.100 0.011 0.000 0.965 57 T CB 0.927 69.800 68.868 0.008 0.000 0.927 57 T HN 0.573 nan 8.240 nan 0.000 0.448 58 V N 3.878 123.798 119.914 0.010 0.000 2.443 58 V HA 0.314 4.443 4.120 0.015 0.000 0.293 58 V C 0.075 176.173 176.094 0.007 0.000 1.021 58 V CA -0.869 61.435 62.300 0.007 0.000 0.848 58 V CB 1.439 33.268 31.823 0.011 0.000 0.998 58 V HN 1.009 nan 8.190 nan 0.000 0.424 59 D N 4.731 125.131 120.400 0.001 0.000 2.689 59 D HA -0.271 4.378 4.640 0.015 0.000 0.237 59 D C 1.096 177.400 176.300 0.007 0.000 1.148 59 D CA 1.028 55.029 54.000 0.002 0.000 0.656 59 D CB -0.431 40.373 40.800 0.006 0.000 1.050 59 D HN 1.458 nan 8.370 nan 0.000 0.426 60 A N -1.505 121.318 122.820 0.006 0.000 2.816 60 A HA -0.234 4.095 4.320 0.015 0.000 0.270 60 A C 0.233 177.824 177.584 0.012 0.000 1.413 60 A CA 1.308 53.350 52.037 0.008 0.000 0.866 60 A CB -1.356 17.648 19.000 0.007 0.000 1.032 60 A HN 0.482 nan 8.150 nan 0.000 0.642 61 L N -0.073 121.159 121.223 0.014 0.000 2.333 61 L HA 0.671 5.020 4.340 0.015 0.000 0.280 61 L C 0.088 176.969 176.870 0.019 0.000 1.004 61 L CA -0.428 54.423 54.840 0.018 0.000 0.820 61 L CB 1.465 43.538 42.059 0.024 0.000 1.247 61 L HN 0.317 nan 8.230 nan 0.000 0.416 62 E N 4.251 124.462 120.200 0.018 0.000 2.259 62 E HA 0.400 4.759 4.350 0.015 0.000 0.281 62 E C -1.197 175.417 176.600 0.023 0.000 1.037 62 E CA -0.158 56.253 56.400 0.019 0.000 0.854 62 E CB 0.674 30.384 29.700 0.016 0.000 1.051 62 E HN 0.562 nan 8.360 nan 0.000 0.409 63 L N 2.993 124.230 121.223 0.024 0.000 2.325 63 L HA 0.517 4.867 4.340 0.015 0.000 0.278 63 L C -0.180 176.707 176.870 0.027 0.000 1.023 63 L CA -0.743 54.114 54.840 0.029 0.000 0.811 63 L CB 1.724 43.802 42.059 0.032 0.000 1.249 63 L HN 0.545 nan 8.230 nan 0.000 0.431 64 S N 0.424 116.141 115.700 0.028 0.000 2.595 64 S HA 0.987 5.466 4.470 0.015 0.000 0.281 64 S C -0.436 174.181 174.600 0.030 0.000 1.117 64 S CA -0.482 57.734 58.200 0.028 0.000 0.873 64 S CB 2.561 65.776 63.200 0.024 0.000 1.108 64 S HN 0.927 nan 8.310 nan 0.000 0.477 65 G N 0.190 109.009 108.800 0.032 0.000 2.554 65 G HA2 0.745 4.714 3.960 0.015 0.000 0.306 65 G HA3 0.745 4.714 3.960 0.015 0.000 0.306 65 G C -1.129 173.794 174.900 0.040 0.000 1.320 65 G CA -0.111 45.009 45.100 0.033 0.000 0.800 65 G HN 1.464 nan 8.290 nan 0.000 0.481 66 T N -2.741 111.838 114.554 0.043 0.000 2.916 66 T HA 0.786 5.145 4.350 0.015 0.000 0.305 66 T C -0.637 174.103 174.700 0.066 0.000 1.119 66 T CA -0.416 61.718 62.100 0.057 0.000 1.008 66 T CB 1.816 70.708 68.868 0.041 0.000 1.129 66 T HN 1.273 nan 8.240 nan 0.000 0.480 67 S N -0.493 115.268 115.700 0.102 0.000 2.661 67 S HA 0.457 4.937 4.470 0.015 0.000 0.285 67 S C -0.065 174.627 174.600 0.154 0.000 1.138 67 S CA -0.671 57.590 58.200 0.101 0.000 0.855 67 S CB 1.756 65.002 63.200 0.077 0.000 1.136 67 S HN 0.745 nan 8.310 nan 0.000 0.484 68 D N 1.035 121.506 120.400 0.118 0.000 2.234 68 D HA 0.103 4.752 4.640 0.015 0.000 0.205 68 D C 0.007 176.418 176.300 0.185 0.000 0.962 68 D CA 0.995 55.078 54.000 0.139 0.000 0.855 68 D CB 0.256 41.103 40.800 0.079 0.000 0.951 68 D HN 0.381 nan 8.370 nan 0.000 0.500 69 K N 0.547 121.002 120.400 0.091 0.000 2.118 69 K HA 0.269 4.598 4.320 0.015 0.000 0.254 69 K C 0.545 176.997 176.600 -0.246 0.000 0.961 69 K CA -0.417 55.848 56.287 -0.037 0.000 0.876 69 K CB 1.192 33.669 32.500 -0.039 0.000 1.077 69 K HN -0.022 nan 8.250 nan 0.000 0.440 70 N N 0.274 118.660 118.700 -0.524 0.000 2.238 70 N HA -0.066 4.683 4.740 0.015 0.000 0.222 70 N C 0.361 175.667 175.510 -0.340 0.000 1.133 70 N CA -0.251 52.347 53.050 -0.754 0.000 0.854 70 N CB 0.151 37.822 38.487 -1.361 0.000 1.041 70 N HN 0.474 nan 8.380 nan 0.000 0.510 71 N N 0.651 119.230 118.700 -0.202 0.000 2.424 71 N HA 0.057 4.806 4.740 0.015 0.000 0.178 71 N C 1.219 176.682 175.510 -0.078 0.000 1.060 71 N CA 1.283 54.263 53.050 -0.116 0.000 0.901 71 N CB 0.133 38.572 38.487 -0.080 0.000 0.979 71 N HN 0.399 nan 8.380 nan 0.000 0.451 72 G N -0.325 108.432 108.800 -0.072 0.000 2.255 72 G HA2 -0.219 3.750 3.960 0.015 0.000 0.196 72 G HA3 -0.219 3.750 3.960 0.015 0.000 0.196 72 G C -0.036 174.854 174.900 -0.017 0.000 0.998 72 G CA 0.150 45.228 45.100 -0.037 0.000 0.656 72 G HN 0.741 nan 8.290 nan 0.000 0.490 73 S N 0.154 115.843 115.700 -0.019 0.000 2.593 73 S HA 0.825 5.304 4.470 0.015 0.000 0.269 73 S C 0.733 175.338 174.600 0.008 0.000 1.334 73 S CA 0.888 59.086 58.200 -0.003 0.000 1.015 73 S CB 2.120 65.316 63.200 -0.006 0.000 0.912 73 S HN 2.331 nan 8.310 nan 0.000 0.541 74 G N -0.211 108.599 108.800 0.017 0.000 2.320 74 G HA2 0.314 4.283 3.960 0.015 0.000 0.274 74 G HA3 0.314 4.283 3.960 0.015 0.000 0.274 74 G C -1.632 173.286 174.900 0.029 0.000 1.324 74 G CA -0.353 44.762 45.100 0.025 0.000 0.957 74 G HN 1.364 nan 8.290 nan 0.000 0.481 75 V N 0.345 120.279 119.914 0.033 0.000 2.540 75 V HA 0.771 4.900 4.120 0.015 0.000 0.302 75 V C -0.429 175.688 176.094 0.037 0.000 1.035 75 V CA -0.581 61.741 62.300 0.037 0.000 0.873 75 V CB 1.246 33.091 31.823 0.036 0.000 0.992 75 V HN 0.724 nan 8.190 nan 0.000 0.428 76 L N 4.065 125.313 121.223 0.041 0.000 2.341 76 L HA 0.721 5.070 4.340 0.015 0.000 0.267 76 L C -0.103 176.795 176.870 0.048 0.000 1.009 76 L CA -0.229 54.635 54.840 0.040 0.000 0.819 76 L CB 1.979 44.060 42.059 0.035 0.000 1.323 76 L HN 0.615 nan 8.230 nan 0.000 0.425 77 E N 0.071 120.297 120.200 0.044 0.000 2.367 77 E HA 0.804 5.163 4.350 0.015 0.000 0.273 77 E C -0.898 175.729 176.600 0.045 0.000 0.903 77 E CA -0.862 55.569 56.400 0.052 0.000 0.764 77 E CB 2.841 32.567 29.700 0.043 0.000 1.252 77 E HN 0.750 nan 8.360 nan 0.000 0.446 78 G N -0.039 108.792 108.800 0.052 0.000 2.645 78 G HA2 0.552 4.521 3.960 0.015 0.000 0.292 78 G HA3 0.552 4.521 3.960 0.015 0.000 0.292 78 G C -1.608 173.321 174.900 0.048 0.000 1.415 78 G CA -0.413 44.712 45.100 0.042 0.000 0.785 78 G HN 0.266 nan 8.290 nan 0.000 0.483 79 V N 0.910 120.848 119.914 0.040 0.000 2.577 79 V HA 0.391 4.520 4.120 0.015 0.000 0.303 79 V C 0.126 176.243 176.094 0.037 0.000 1.042 79 V CA -0.975 61.350 62.300 0.041 0.000 0.872 79 V CB 1.636 33.478 31.823 0.031 0.000 0.998 79 V HN 0.747 nan 8.190 nan 0.000 0.423 80 K N 2.255 122.679 120.400 0.041 0.000 2.234 80 K HA 0.333 4.662 4.320 0.015 0.000 0.251 80 K C 1.477 178.094 176.600 0.029 0.000 1.011 80 K CA 0.340 56.648 56.287 0.035 0.000 0.889 80 K CB 0.552 33.075 32.500 0.039 0.000 1.011 80 K HN 0.796 nan 8.250 nan 0.000 0.505 81 A N 1.689 124.524 122.820 0.025 0.000 2.024 81 A HA -0.181 4.149 4.320 0.015 0.000 0.220 81 A C 1.326 178.924 177.584 0.022 0.000 1.164 81 A CA 2.140 54.190 52.037 0.021 0.000 0.643 81 A CB -0.479 18.532 19.000 0.018 0.000 0.806 81 A HN 0.862 nan 8.150 nan 0.000 0.451 82 D N -2.323 118.093 120.400 0.026 0.000 2.328 82 D HA 0.382 5.031 4.640 0.015 0.000 0.221 82 D C 0.736 177.053 176.300 0.029 0.000 1.072 82 D CA 0.725 54.740 54.000 0.026 0.000 0.850 82 D CB -0.204 40.613 40.800 0.028 0.000 0.922 82 D HN 1.028 nan 8.370 nan 0.000 0.516 83 A N -0.685 122.154 122.820 0.030 0.000 3.250 83 A HA -0.178 4.151 4.320 0.015 0.000 0.256 83 A C 0.762 178.372 177.584 0.043 0.000 1.231 83 A CA 0.618 52.674 52.037 0.031 0.000 1.193 83 A CB -2.488 16.527 19.000 0.024 0.000 1.149 83 A HN 0.300 nan 8.150 nan 0.000 0.930 84 S N 0.413 116.145 115.700 0.053 0.000 2.560 84 S HA 0.386 4.865 4.470 0.015 0.000 0.284 84 S C 0.284 174.938 174.600 0.091 0.000 1.327 84 S CA 0.239 58.484 58.200 0.075 0.000 1.055 84 S CB 0.804 64.046 63.200 0.069 0.000 0.868 84 S HN 0.502 nan 8.310 nan 0.000 0.506 85 K N 1.734 122.219 120.400 0.142 0.000 2.185 85 K HA 0.522 4.851 4.320 0.015 0.000 0.269 85 K C -1.126 175.612 176.600 0.230 0.000 0.987 85 K CA -0.516 55.870 56.287 0.166 0.000 0.865 85 K CB 1.341 33.928 32.500 0.144 0.000 1.090 85 K HN 0.295 nan 8.250 nan 0.000 0.450 86 V N 3.528 123.536 119.914 0.157 0.000 2.459 86 V HA 0.360 4.489 4.120 0.015 0.000 0.295 86 V C -0.436 175.745 176.094 0.145 0.000 1.029 86 V CA -0.770 61.606 62.300 0.126 0.000 0.874 86 V CB 1.472 33.338 31.823 0.072 0.000 0.985 86 V HN 0.653 nan 8.190 nan 0.000 0.438 87 K N 4.400 124.897 120.400 0.162 0.000 2.507 87 K HA 0.576 4.905 4.320 0.015 0.000 0.252 87 K C -1.860 174.799 176.600 0.099 0.000 0.943 87 K CA -0.772 55.611 56.287 0.160 0.000 0.808 87 K CB 1.908 34.577 32.500 0.282 0.000 1.142 87 K HN 0.528 nan 8.250 nan 0.000 0.426 88 L N 3.612 124.878 121.223 0.072 0.000 2.272 88 L HA 0.457 4.806 4.340 0.015 0.000 0.289 88 L C -1.114 175.787 176.870 0.052 0.000 1.032 88 L CA 0.322 55.193 54.840 0.053 0.000 0.810 88 L CB 1.629 43.712 42.059 0.039 0.000 1.205 88 L HN 0.581 nan 8.230 nan 0.000 0.422 89 T N 6.690 121.274 114.554 0.049 0.000 2.815 89 T HA 0.584 4.943 4.350 0.015 0.000 0.289 89 T C -0.224 174.497 174.700 0.034 0.000 1.000 89 T CA -0.098 62.029 62.100 0.044 0.000 0.958 89 T CB 0.619 69.517 68.868 0.051 0.000 0.944 89 T HN 0.390 nan 8.240 nan 0.000 0.442 90 I N 3.256 123.843 120.570 0.028 0.000 2.339 90 I HA 0.323 4.502 4.170 0.015 0.000 0.290 90 I C 0.959 177.087 176.117 0.017 0.000 0.994 90 I CA -0.672 60.640 61.300 0.020 0.000 1.191 90 I CB 1.600 39.608 38.000 0.015 0.000 1.343 90 I HN 0.645 nan 8.210 nan 0.000 0.458 91 S N 2.777 118.487 115.700 0.016 0.000 2.584 91 S HA 0.083 4.562 4.470 0.015 0.000 0.270 91 S C 0.738 175.344 174.600 0.009 0.000 1.346 91 S CA -0.443 57.766 58.200 0.015 0.000 1.018 91 S CB 1.038 64.248 63.200 0.015 0.000 0.899 91 S HN 0.608 nan 8.310 nan 0.000 0.542 92 D N 0.903 121.308 120.400 0.009 0.000 2.182 92 D HA -0.095 4.554 4.640 0.015 0.000 0.201 92 D C 1.130 177.429 176.300 -0.001 0.000 0.986 92 D CA 1.697 55.700 54.000 0.004 0.000 0.847 92 D CB -0.190 40.614 40.800 0.006 0.000 0.942 92 D HN 0.842 nan 8.370 nan 0.000 0.467 93 D N -0.451 119.949 120.400 0.001 0.000 2.368 93 D HA -0.016 4.633 4.640 0.015 0.000 0.218 93 D C 0.904 177.202 176.300 -0.002 0.000 1.112 93 D CA -0.140 53.859 54.000 -0.002 0.000 0.834 93 D CB -0.458 40.342 40.800 0.001 0.000 0.953 93 D HN 0.228 nan 8.370 nan 0.000 0.505 94 L N -0.613 120.609 121.223 -0.001 0.000 4.040 94 L HA -0.199 4.150 4.340 0.015 0.000 0.410 94 L C 1.547 178.419 176.870 0.004 0.000 1.187 94 L CA 0.427 55.267 54.840 -0.000 0.000 0.956 94 L CB -2.009 40.047 42.059 -0.005 0.000 2.022 94 L HN 0.302 nan 8.230 nan 0.000 0.897 95 G N -0.838 107.966 108.800 0.006 0.000 2.712 95 G HA2 0.048 4.017 3.960 0.015 0.000 0.212 95 G HA3 0.048 4.017 3.960 0.015 0.000 0.212 95 G C 0.526 175.434 174.900 0.013 0.000 1.142 95 G CA 0.804 45.909 45.100 0.009 0.000 0.789 95 G HN 0.425 nan 8.290 nan 0.000 0.535 96 Q N -0.178 119.630 119.800 0.015 0.000 2.403 96 Q HA 0.383 4.732 4.340 0.015 0.000 0.267 96 Q C -1.579 174.434 176.000 0.021 0.000 0.991 96 Q CA -0.503 55.312 55.803 0.020 0.000 0.906 96 Q CB 1.929 30.681 28.738 0.023 0.000 1.422 96 Q HN 0.184 nan 8.270 nan 0.000 0.400 97 T N -0.493 114.075 114.554 0.024 0.000 2.863 97 T HA 0.738 5.097 4.350 0.015 0.000 0.285 97 T C -0.489 174.232 174.700 0.035 0.000 1.009 97 T CA -0.539 61.577 62.100 0.026 0.000 0.989 97 T CB 1.868 70.749 68.868 0.021 0.000 1.004 97 T HN 0.362 nan 8.240 nan 0.000 0.455 98 T N 3.155 117.732 114.554 0.038 0.000 2.824 98 T HA 0.613 4.972 4.350 0.015 0.000 0.282 98 T C -1.274 173.451 174.700 0.041 0.000 0.993 98 T CA -0.650 61.477 62.100 0.045 0.000 0.967 98 T CB 1.260 70.157 68.868 0.048 0.000 0.960 98 T HN 0.659 nan 8.240 nan 0.000 0.441 99 L N 3.398 124.644 121.223 0.039 0.000 2.372 99 L HA 0.579 4.928 4.340 0.015 0.000 0.273 99 L C -0.755 176.112 176.870 -0.006 0.000 0.989 99 L CA -0.304 54.552 54.840 0.027 0.000 0.841 99 L CB 1.335 43.413 42.059 0.031 0.000 1.225 99 L HN 0.598 nan 8.230 nan 0.000 0.414 100 E N 3.460 123.617 120.200 -0.072 0.000 2.183 100 E HA 0.645 5.004 4.350 0.015 0.000 0.271 100 E C -1.303 175.088 176.600 -0.349 0.000 0.919 100 E CA -0.825 55.396 56.400 -0.299 0.000 0.781 100 E CB 2.596 31.978 29.700 -0.530 0.000 1.140 100 E HN 0.390 nan 8.360 nan 0.000 0.402 101 V N 4.108 123.795 119.914 -0.379 0.000 2.459 101 V HA 0.455 4.584 4.120 0.015 0.000 0.295 101 V C -0.777 175.072 176.094 -0.410 0.000 1.029 101 V CA -0.601 61.557 62.300 -0.237 0.000 0.874 101 V CB 0.500 32.291 31.823 -0.052 0.000 0.985 101 V HN 0.536 nan 8.190 nan 0.000 0.438 102 F N 1.933 121.878 119.950 -0.009 0.000 2.575 102 F HA 0.578 5.115 4.527 0.016 0.000 0.330 102 F C 0.742 176.533 175.800 -0.014 0.000 1.056 102 F CA -1.063 56.917 58.000 -0.034 0.000 0.964 102 F CB 1.367 40.343 39.000 -0.040 0.000 1.258 102 F HN 0.287 nan 8.300 nan 0.000 0.484 103 K N -0.071 120.448 120.400 0.197 0.000 2.159 103 K HA 0.085 4.414 4.320 0.015 0.000 0.242 103 K C 1.137 177.797 176.600 0.100 0.000 1.043 103 K CA 0.496 56.851 56.287 0.113 0.000 0.856 103 K CB 0.298 32.842 32.500 0.074 0.000 1.072 103 K HN 0.756 nan 8.250 nan 0.000 0.514 104 S N 0.359 116.093 115.700 0.057 0.000 2.469 104 S HA -0.151 4.328 4.470 0.015 0.000 0.238 104 S C 1.221 175.824 174.600 0.004 0.000 0.998 104 S CA 1.498 59.718 58.200 0.034 0.000 0.957 104 S CB -0.479 62.734 63.200 0.023 0.000 0.764 104 S HN 0.729 nan 8.310 nan 0.000 0.514 105 D N 1.415 121.814 120.400 -0.001 0.000 2.310 105 D HA 0.097 4.746 4.640 0.015 0.000 0.212 105 D C 1.556 177.792 176.300 -0.108 0.000 0.965 105 D CA 0.817 54.794 54.000 -0.039 0.000 0.879 105 D CB -1.217 39.567 40.800 -0.027 0.000 0.921 105 D HN 0.600 nan 8.370 nan 0.000 0.510 106 G N -0.472 108.246 108.800 -0.138 0.000 2.155 106 G HA2 -0.333 3.636 3.960 0.015 0.000 0.257 106 G HA3 -0.333 3.636 3.960 0.015 0.000 0.257 106 G C 0.969 175.377 174.900 -0.819 0.000 0.983 106 G CA 1.124 45.970 45.100 -0.424 0.000 0.676 106 G HN 0.763 nan 8.290 nan 0.000 0.528 107 S N -2.525 112.953 115.700 -0.370 0.000 2.769 107 S HA 0.290 4.769 4.470 0.015 0.000 0.258 107 S C 0.606 175.271 174.600 0.107 0.000 1.080 107 S CA 0.961 59.031 58.200 -0.217 0.000 0.943 107 S CB 0.565 63.687 63.200 -0.131 0.000 0.893 107 S HN 0.538 nan 8.310 nan 0.000 0.490 108 T N 3.896 118.526 114.554 0.127 0.000 2.737 108 T HA 0.504 4.864 4.350 0.015 0.000 0.296 108 T C -0.130 174.636 174.700 0.110 0.000 0.922 108 T CA -0.236 61.918 62.100 0.089 0.000 1.079 108 T CB 0.471 69.367 68.868 0.046 0.000 0.892 108 T HN 0.232 nan 8.240 nan 0.000 0.514 109 L N 3.550 124.695 121.223 -0.131 0.000 2.439 109 L HA 0.197 4.546 4.340 0.015 0.000 0.269 109 L C 1.226 177.941 176.870 -0.259 0.000 1.179 109 L CA -0.180 54.398 54.840 -0.435 0.000 0.828 109 L CB 0.748 42.133 42.059 -1.124 0.000 1.106 109 L HN 0.498 nan 8.230 nan 0.000 0.467 110 V N -0.080 119.733 119.914 -0.168 0.000 2.911 110 V HA 0.139 4.268 4.120 0.015 0.000 0.237 110 V C 0.388 176.590 176.094 0.180 0.000 1.156 110 V CA 0.851 63.174 62.300 0.039 0.000 1.180 110 V CB 0.980 32.820 31.823 0.029 0.000 0.932 110 V HN 0.877 nan 8.190 nan 0.000 0.483 111 S N -0.174 115.580 115.700 0.089 0.000 2.570 111 S HA 0.689 5.168 4.470 0.015 0.000 0.270 111 S C -1.153 173.515 174.600 0.114 0.000 1.149 111 S CA -0.745 57.574 58.200 0.198 0.000 0.837 111 S CB 2.822 66.132 63.200 0.184 0.000 1.124 111 S HN 0.257 nan 8.310 nan 0.000 0.465 112 K N 0.599 121.127 120.400 0.214 0.000 2.581 112 K HA 0.543 4.872 4.320 0.015 0.000 0.249 112 K C -1.894 174.849 176.600 0.239 0.000 0.966 112 K CA -0.485 55.894 56.287 0.154 0.000 0.811 112 K CB 1.509 34.105 32.500 0.161 0.000 1.223 112 K HN 0.651 nan 8.250 nan 0.000 0.438 113 K N 3.334 123.865 120.400 0.218 0.000 2.394 113 K HA 0.381 4.710 4.320 0.015 0.000 0.260 113 K C -1.675 174.998 176.600 0.121 0.000 0.967 113 K CA -0.609 55.816 56.287 0.229 0.000 0.855 113 K CB 1.730 34.337 32.500 0.178 0.000 1.101 113 K HN 0.275 nan 8.250 nan 0.000 0.433 114 V N 4.101 124.083 119.914 0.113 0.000 2.384 114 V HA 0.512 4.641 4.120 0.015 0.000 0.287 114 V C -0.558 175.575 176.094 0.064 0.000 1.020 114 V CA -0.684 61.662 62.300 0.076 0.000 0.850 114 V CB 1.659 33.525 31.823 0.071 0.000 0.987 114 V HN 0.895 nan 8.190 nan 0.000 0.436 115 T N 2.988 117.569 114.554 0.045 0.000 2.863 115 T HA 0.516 4.875 4.350 0.015 0.000 0.285 115 T C -0.068 174.649 174.700 0.028 0.000 1.009 115 T CA -0.456 61.664 62.100 0.034 0.000 0.989 115 T CB 1.835 70.716 68.868 0.021 0.000 1.004 115 T HN 0.583 nan 8.240 nan 0.000 0.455 116 S N 1.000 116.715 115.700 0.026 0.000 2.687 116 S HA 0.324 4.803 4.470 0.015 0.000 0.283 116 S C 1.496 176.105 174.600 0.015 0.000 1.170 116 S CA -0.938 57.274 58.200 0.021 0.000 1.008 116 S CB 1.654 64.867 63.200 0.022 0.000 1.026 116 S HN 0.829 nan 8.310 nan 0.000 0.541 117 K N 1.312 121.720 120.400 0.013 0.000 2.103 117 K HA -0.169 4.160 4.320 0.015 0.000 0.207 117 K C 1.092 177.698 176.600 0.009 0.000 1.048 117 K CA 1.960 58.252 56.287 0.009 0.000 0.930 117 K CB -0.215 32.289 32.500 0.007 0.000 0.716 117 K HN 0.685 nan 8.250 nan 0.000 0.444 118 D N 0.307 120.713 120.400 0.011 0.000 2.371 118 D HA -0.127 4.523 4.640 0.015 0.000 0.234 118 D C -0.192 176.115 176.300 0.012 0.000 1.049 118 D CA 0.590 54.597 54.000 0.011 0.000 0.907 118 D CB -0.069 40.738 40.800 0.012 0.000 0.891 118 D HN 0.362 nan 8.370 nan 0.000 0.531 119 K N -1.227 119.181 120.400 0.012 0.000 3.553 119 K HA -0.164 4.166 4.320 0.015 0.000 0.303 119 K C -0.122 176.489 176.600 0.017 0.000 1.327 119 K CA 0.911 57.205 56.287 0.012 0.000 0.983 119 K CB -2.174 30.330 32.500 0.008 0.000 1.275 119 K HN 0.453 nan 8.250 nan 0.000 0.453 120 S N 0.990 116.703 115.700 0.022 0.000 2.549 120 S HA 0.487 4.966 4.470 0.015 0.000 0.279 120 S C 0.151 174.773 174.600 0.035 0.000 1.321 120 S CA 0.003 58.220 58.200 0.029 0.000 1.054 120 S CB 1.720 64.937 63.200 0.029 0.000 0.899 120 S HN 0.356 nan 8.310 nan 0.000 0.497 121 S N 1.407 117.135 115.700 0.046 0.000 2.627 121 S HA 0.782 5.262 4.470 0.015 0.000 0.283 121 S C -0.963 173.687 174.600 0.084 0.000 1.127 121 S CA -0.878 57.358 58.200 0.060 0.000 0.863 121 S CB 1.626 64.858 63.200 0.053 0.000 1.121 121 S HN 0.730 nan 8.310 nan 0.000 0.479 122 T N 2.502 117.119 114.554 0.104 0.000 2.890 122 T HA 0.466 4.825 4.350 0.015 0.000 0.295 122 T C -1.978 172.838 174.700 0.194 0.000 0.993 122 T CA -0.269 61.906 62.100 0.124 0.000 0.979 122 T CB 0.670 69.591 68.868 0.089 0.000 0.967 122 T HN 0.610 nan 8.240 nan 0.000 0.441 123 Y N 2.748 123.078 120.300 0.050 0.000 2.335 123 Y HA 0.569 5.127 4.550 0.013 0.000 0.338 123 Y C -0.319 175.602 175.900 0.035 0.000 0.977 123 Y CA -1.446 56.684 58.100 0.050 0.000 1.114 123 Y CB 1.040 39.532 38.460 0.053 0.000 1.182 123 Y HN 0.610 nan 8.280 nan 0.000 0.463 124 E N 5.196 125.177 120.200 -0.366 0.000 2.222 124 E HA 0.455 4.815 4.350 0.015 0.000 0.267 124 E C -1.253 174.925 176.600 -0.704 0.000 0.884 124 E CA -1.110 54.984 56.400 -0.509 0.000 0.764 124 E CB 2.171 31.658 29.700 -0.355 0.000 1.169 124 E HN 0.510 nan 8.360 nan 0.000 0.413 125 K N 1.818 121.801 120.400 -0.696 0.000 2.267 125 K HA 0.587 4.916 4.320 0.015 0.000 0.246 125 K C -1.081 175.201 176.600 -0.530 0.000 0.954 125 K CA -0.698 55.337 56.287 -0.421 0.000 0.824 125 K CB 1.360 33.711 32.500 -0.249 0.000 1.167 125 K HN 0.254 nan 8.250 nan 0.000 0.431 126 F N 0.922 120.829 119.950 -0.072 0.000 2.563 126 F HA 0.288 4.825 4.527 0.016 0.000 0.316 126 F C 0.536 176.329 175.800 -0.011 0.000 1.076 126 F CA -1.148 56.829 58.000 -0.039 0.000 0.921 126 F CB 1.202 40.174 39.000 -0.046 0.000 1.209 126 F HN 0.589 nan 8.300 nan 0.000 0.462 127 N N 0.236 119.030 118.700 0.156 0.000 2.366 127 N HA 0.090 4.839 4.740 0.015 0.000 0.277 127 N C 0.577 176.148 175.510 0.102 0.000 1.275 127 N CA -0.327 52.783 53.050 0.101 0.000 0.964 127 N CB 0.309 38.840 38.487 0.073 0.000 1.167 127 N HN 0.451 nan 8.380 nan 0.000 0.568 128 E N -0.360 119.883 120.200 0.072 0.000 2.331 128 E HA -0.143 4.216 4.350 0.015 0.000 0.199 128 E C 0.722 177.355 176.600 0.055 0.000 1.008 128 E CA 1.049 57.485 56.400 0.060 0.000 0.843 128 E CB -0.190 29.538 29.700 0.046 0.000 0.761 128 E HN 0.612 nan 8.360 nan 0.000 0.507 129 K N -0.875 119.561 120.400 0.060 0.000 2.400 129 K HA 0.085 4.414 4.320 0.015 0.000 0.194 129 K C 0.998 177.631 176.600 0.055 0.000 1.033 129 K CA 0.566 56.883 56.287 0.049 0.000 1.021 129 K CB 0.539 33.065 32.500 0.043 0.000 0.808 129 K HN 0.188 nan 8.250 nan 0.000 0.505 130 G N 2.286 111.138 108.800 0.087 0.000 2.132 130 G HA2 -0.254 3.715 3.960 0.015 0.000 0.234 130 G HA3 -0.254 3.715 3.960 0.015 0.000 0.234 130 G C -0.518 174.487 174.900 0.175 0.000 0.989 130 G CA -0.038 45.103 45.100 0.068 0.000 0.676 130 G HN 0.372 nan 8.290 nan 0.000 0.522 131 E N -0.446 119.874 120.200 0.199 0.000 2.266 131 E HA 0.556 4.915 4.350 0.015 0.000 0.277 131 E C 0.413 177.124 176.600 0.185 0.000 1.018 131 E CA -1.096 55.413 56.400 0.181 0.000 0.840 131 E CB 1.741 31.477 29.700 0.059 0.000 1.082 131 E HN 0.214 nan 8.360 nan 0.000 0.395 132 L N 2.985 124.229 121.223 0.036 0.000 2.601 132 L HA -0.110 4.239 4.340 0.015 0.000 0.277 132 L C 0.831 177.590 176.870 -0.185 0.000 1.219 132 L CA 1.028 55.656 54.840 -0.353 0.000 0.915 132 L CB 0.399 42.199 42.059 -0.432 0.000 1.160 132 L HN 0.701 nan 8.230 nan 0.000 0.494 133 S N 2.102 117.700 115.700 -0.170 0.000 2.575 133 S HA 0.349 4.828 4.470 0.015 0.000 0.230 133 S C 0.202 174.829 174.600 0.045 0.000 1.062 133 S CA -0.345 57.869 58.200 0.023 0.000 0.913 133 S CB 0.156 63.361 63.200 0.008 0.000 0.837 133 S HN 0.698 nan 8.310 nan 0.000 0.487 134 E N 0.381 120.524 120.200 -0.096 0.000 2.356 134 E HA 0.608 4.967 4.350 0.015 0.000 0.275 134 E C -1.587 174.912 176.600 -0.170 0.000 0.904 134 E CA -0.679 55.647 56.400 -0.122 0.000 0.757 134 E CB 2.312 31.999 29.700 -0.022 0.000 1.232 134 E HN 0.231 nan 8.360 nan 0.000 0.442 135 K N 2.103 122.414 120.400 -0.149 0.000 2.535 135 K HA 0.364 4.693 4.320 0.015 0.000 0.250 135 K C -1.672 174.930 176.600 0.004 0.000 0.948 135 K CA -0.700 55.542 56.287 -0.075 0.000 0.796 135 K CB 1.575 34.083 32.500 0.012 0.000 1.216 135 K HN 0.318 nan 8.250 nan 0.000 0.432 136 K N 5.787 126.261 120.400 0.123 0.000 2.463 136 K HA 0.427 4.756 4.320 0.015 0.000 0.255 136 K C -1.284 175.411 176.600 0.159 0.000 0.942 136 K CA -0.652 55.761 56.287 0.211 0.000 0.814 136 K CB 1.013 33.711 32.500 0.329 0.000 1.122 136 K HN 0.594 nan 8.250 nan 0.000 0.425 137 I N 3.610 124.254 120.570 0.123 0.000 2.355 137 I HA 0.222 4.401 4.170 0.015 0.000 0.288 137 I C -0.541 175.628 176.117 0.087 0.000 0.999 137 I CA -0.582 60.774 61.300 0.095 0.000 1.163 137 I CB 2.075 40.118 38.000 0.071 0.000 1.316 137 I HN 0.509 nan 8.210 nan 0.000 0.454 138 T N 5.885 120.486 114.554 0.078 0.000 2.797 138 T HA 0.505 4.865 4.350 0.015 0.000 0.279 138 T C 0.049 174.777 174.700 0.047 0.000 0.991 138 T CA -0.774 61.363 62.100 0.062 0.000 0.979 138 T CB 1.405 70.306 68.868 0.056 0.000 0.943 138 T HN 0.440 nan 8.240 nan 0.000 0.444 139 R N 1.031 121.555 120.500 0.040 0.000 2.553 139 R HA 0.602 4.951 4.340 0.015 0.000 0.263 139 R C 1.583 177.898 176.300 0.026 0.000 1.066 139 R CA -0.671 55.448 56.100 0.032 0.000 1.135 139 R CB 0.448 30.766 30.300 0.030 0.000 1.148 139 R HN 0.720 nan 8.270 nan 0.000 0.558 140 A N 1.290 124.123 122.820 0.022 0.000 1.986 140 A HA -0.217 4.112 4.320 0.015 0.000 0.220 140 A C 1.262 178.855 177.584 0.015 0.000 1.171 140 A CA 2.128 54.175 52.037 0.017 0.000 0.640 140 A CB -0.591 18.418 19.000 0.015 0.000 0.811 140 A HN 0.853 nan 8.150 nan 0.000 0.451 141 D N -1.846 118.564 120.400 0.016 0.000 2.349 141 D HA -0.015 4.634 4.640 0.015 0.000 0.224 141 D C 0.642 176.952 176.300 0.016 0.000 1.029 141 D CA 0.648 54.657 54.000 0.015 0.000 0.879 141 D CB -0.121 40.688 40.800 0.015 0.000 0.906 141 D HN 0.482 nan 8.370 nan 0.000 0.528 142 K N -1.039 119.372 120.400 0.018 0.000 3.548 142 K HA -0.153 4.176 4.320 0.015 0.000 0.296 142 K C 0.218 176.833 176.600 0.025 0.000 1.324 142 K CA 0.936 57.235 56.287 0.019 0.000 0.976 142 K CB -2.766 29.741 32.500 0.012 0.000 1.294 142 K HN 0.471 nan 8.250 nan 0.000 0.464 143 S N 1.514 117.231 115.700 0.028 0.000 2.579 143 S HA 0.489 4.968 4.470 0.015 0.000 0.275 143 S C 0.351 174.978 174.600 0.045 0.000 1.345 143 S CA 0.252 58.473 58.200 0.035 0.000 1.031 143 S CB 1.787 65.007 63.200 0.033 0.000 0.892 143 S HN 0.524 nan 8.310 nan 0.000 0.529 144 S N 0.045 115.779 115.700 0.056 0.000 2.625 144 S HA 0.789 5.268 4.470 0.015 0.000 0.271 144 S C -0.846 173.808 174.600 0.089 0.000 1.161 144 S CA -0.591 57.653 58.200 0.074 0.000 0.820 144 S CB 1.251 64.500 63.200 0.082 0.000 1.137 144 S HN 1.370 nan 8.310 nan 0.000 0.470 145 T N -0.486 114.130 114.554 0.104 0.000 2.876 145 T HA 0.690 5.049 4.350 0.015 0.000 0.289 145 T C -1.451 173.347 174.700 0.162 0.000 1.014 145 T CA -0.578 61.590 62.100 0.113 0.000 0.986 145 T CB 1.389 70.299 68.868 0.071 0.000 1.021 145 T HN 1.032 nan 8.240 nan 0.000 0.458 146 Y N 0.838 121.154 120.300 0.027 0.000 2.406 146 Y HA 0.637 5.194 4.550 0.012 0.000 0.340 146 Y C -0.918 174.958 175.900 -0.040 0.000 0.975 146 Y CA -0.950 57.158 58.100 0.013 0.000 1.056 146 Y CB 1.834 40.317 38.460 0.039 0.000 1.210 146 Y HN 0.869 nan 8.280 nan 0.000 0.448 147 E N 5.245 124.939 120.200 -0.844 0.000 2.248 147 E HA 0.438 4.797 4.350 0.015 0.000 0.267 147 E C -1.376 174.495 176.600 -1.215 0.000 0.877 147 E CA -1.220 54.630 56.400 -0.917 0.000 0.759 147 E CB 2.378 31.690 29.700 -0.647 0.000 1.182 147 E HN 0.498 nan 8.360 nan 0.000 0.418 148 K N 2.072 121.859 120.400 -1.022 0.000 2.259 148 K HA 0.527 4.856 4.320 0.015 0.000 0.252 148 K C -1.160 174.966 176.600 -0.790 0.000 0.936 148 K CA -0.673 55.214 56.287 -0.667 0.000 0.810 148 K CB 1.307 33.652 32.500 -0.259 0.000 1.143 148 K HN 0.290 nan 8.250 nan 0.000 0.427 149 F N 1.468 121.345 119.950 -0.120 0.000 2.532 149 F HA 0.254 4.789 4.527 0.014 0.000 0.321 149 F C 0.678 176.450 175.800 -0.046 0.000 1.089 149 F CA -1.088 56.861 58.000 -0.084 0.000 0.926 149 F CB 1.234 40.172 39.000 -0.103 0.000 1.168 149 F HN 0.554 nan 8.300 nan 0.000 0.459 150 N N 0.150 118.938 118.700 0.147 0.000 2.364 150 N HA 0.102 4.851 4.740 0.015 0.000 0.264 150 N C 0.568 176.130 175.510 0.086 0.000 1.263 150 N CA -0.525 52.579 53.050 0.090 0.000 0.959 150 N CB 0.069 38.595 38.487 0.066 0.000 1.204 150 N HN 0.777 nan 8.380 nan 0.000 0.550 151 E N -1.045 119.191 120.200 0.060 0.000 2.510 151 E HA -0.166 4.193 4.350 0.015 0.000 0.202 151 E C 0.452 177.075 176.600 0.038 0.000 1.072 151 E CA 1.065 57.494 56.400 0.048 0.000 0.883 151 E CB -0.212 29.512 29.700 0.040 0.000 0.818 151 E HN 0.576 nan 8.360 nan 0.000 0.548 152 K N -0.304 120.121 120.400 0.041 0.000 2.358 152 K HA 0.158 4.487 4.320 0.015 0.000 0.197 152 K C 0.915 177.528 176.600 0.023 0.000 1.025 152 K CA 0.352 56.656 56.287 0.028 0.000 1.104 152 K CB 0.740 33.256 32.500 0.026 0.000 0.855 152 K HN 0.300 nan 8.250 nan 0.000 0.531 153 G N 2.075 110.899 108.800 0.040 0.000 2.155 153 G HA2 -0.295 3.674 3.960 0.015 0.000 0.257 153 G HA3 -0.295 3.674 3.960 0.015 0.000 0.257 153 G C -0.404 174.550 174.900 0.090 0.000 0.983 153 G CA 0.161 45.267 45.100 0.011 0.000 0.676 153 G HN 0.388 nan 8.290 nan 0.000 0.528 154 E N -0.519 119.754 120.200 0.121 0.000 2.283 154 E HA 0.497 4.856 4.350 0.015 0.000 0.278 154 E C 0.424 177.128 176.600 0.173 0.000 1.027 154 E CA -1.006 55.466 56.400 0.120 0.000 0.843 154 E CB 1.442 31.167 29.700 0.041 0.000 1.062 154 E HN 0.215 nan 8.360 nan 0.000 0.401 155 L N 3.199 124.482 121.223 0.101 0.000 2.584 155 L HA -0.072 4.277 4.340 0.015 0.000 0.272 155 L C 0.808 177.632 176.870 -0.078 0.000 1.195 155 L CA 0.912 55.656 54.840 -0.159 0.000 0.920 155 L CB 0.440 42.343 42.059 -0.260 0.000 1.173 155 L HN 0.625 nan 8.230 nan 0.000 0.489 156 S N 2.401 118.054 115.700 -0.078 0.000 2.514 156 S HA 0.323 4.802 4.470 0.015 0.000 0.223 156 S C 0.080 174.742 174.600 0.102 0.000 1.046 156 S CA -0.282 57.962 58.200 0.074 0.000 0.914 156 S CB 0.056 63.275 63.200 0.032 0.000 0.807 156 S HN 0.710 nan 8.310 nan 0.000 0.497 157 E N 0.196 120.374 120.200 -0.036 0.000 2.390 157 E HA 0.608 4.967 4.350 0.015 0.000 0.277 157 E C -1.601 174.912 176.600 -0.145 0.000 0.939 157 E CA -0.858 55.482 56.400 -0.100 0.000 0.769 157 E CB 2.135 31.823 29.700 -0.021 0.000 1.251 157 E HN 0.114 nan 8.360 nan 0.000 0.450 158 K N 1.613 121.934 120.400 -0.132 0.000 2.535 158 K HA 0.337 4.666 4.320 0.015 0.000 0.251 158 K C -1.752 174.853 176.600 0.009 0.000 0.942 158 K CA -0.650 55.603 56.287 -0.057 0.000 0.798 158 K CB 2.058 34.576 32.500 0.031 0.000 1.267 158 K HN 0.422 nan 8.250 nan 0.000 0.434 159 K N 5.579 126.088 120.400 0.181 0.000 2.426 159 K HA 0.425 4.754 4.320 0.015 0.000 0.254 159 K C -1.288 175.416 176.600 0.175 0.000 0.936 159 K CA -0.629 55.801 56.287 0.239 0.000 0.801 159 K CB 1.099 33.825 32.500 0.378 0.000 1.139 159 K HN 0.539 nan 8.250 nan 0.000 0.424 160 I N 3.468 124.115 120.570 0.129 0.000 2.339 160 I HA 0.210 4.389 4.170 0.015 0.000 0.290 160 I C -0.434 175.738 176.117 0.091 0.000 0.994 160 I CA -0.574 60.785 61.300 0.099 0.000 1.191 160 I CB 2.053 40.097 38.000 0.073 0.000 1.343 160 I HN 0.521 nan 8.210 nan 0.000 0.458 161 T N 6.253 120.856 114.554 0.081 0.000 2.771 161 T HA 0.481 4.840 4.350 0.015 0.000 0.281 161 T C 0.082 174.811 174.700 0.049 0.000 0.982 161 T CA -0.728 61.408 62.100 0.061 0.000 0.978 161 T CB 1.076 69.976 68.868 0.053 0.000 0.930 161 T HN 0.448 nan 8.240 nan 0.000 0.447 162 R N 1.220 121.744 120.500 0.041 0.000 2.549 162 R HA 0.604 4.953 4.340 0.015 0.000 0.267 162 R C 1.601 177.917 176.300 0.027 0.000 1.045 162 R CA -0.695 55.425 56.100 0.034 0.000 1.115 162 R CB 0.469 30.788 30.300 0.032 0.000 1.121 162 R HN 0.700 nan 8.270 nan 0.000 0.543 163 A N 1.480 124.315 122.820 0.024 0.000 1.917 163 A HA -0.229 4.100 4.320 0.015 0.000 0.219 163 A C 1.383 178.976 177.584 0.016 0.000 1.182 163 A CA 2.168 54.216 52.037 0.019 0.000 0.633 163 A CB -0.630 18.380 19.000 0.017 0.000 0.819 163 A HN 0.884 nan 8.150 nan 0.000 0.448 164 D N -1.350 119.059 120.400 0.016 0.000 2.371 164 D HA -0.045 4.604 4.640 0.015 0.000 0.234 164 D C 0.562 176.869 176.300 0.013 0.000 1.049 164 D CA 0.743 54.751 54.000 0.014 0.000 0.907 164 D CB -0.482 40.326 40.800 0.014 0.000 0.891 164 D HN 0.583 nan 8.370 nan 0.000 0.531 165 K N -0.910 119.499 120.400 0.015 0.000 3.547 165 K HA -0.181 4.149 4.320 0.015 0.000 0.309 165 K C 0.171 176.781 176.600 0.017 0.000 1.324 165 K CA 0.905 57.200 56.287 0.014 0.000 0.988 165 K CB -2.247 30.256 32.500 0.006 0.000 1.261 165 K HN 0.467 nan 8.250 nan 0.000 0.444 166 S N 0.916 116.629 115.700 0.022 0.000 2.584 166 S HA 0.463 4.943 4.470 0.015 0.000 0.270 166 S C 0.245 174.868 174.600 0.038 0.000 1.346 166 S CA 0.036 58.252 58.200 0.028 0.000 1.018 166 S CB 1.675 64.892 63.200 0.029 0.000 0.899 166 S HN 0.469 nan 8.310 nan 0.000 0.542 167 S N -0.314 115.415 115.700 0.049 0.000 2.588 167 S HA 0.752 5.231 4.470 0.015 0.000 0.269 167 S C -0.823 173.829 174.600 0.087 0.000 1.157 167 S CA -0.574 57.667 58.200 0.068 0.000 0.824 167 S CB 1.269 64.511 63.200 0.070 0.000 1.126 167 S HN 1.409 nan 8.310 nan 0.000 0.464 168 T N -0.523 114.095 114.554 0.107 0.000 2.861 168 T HA 0.692 5.051 4.350 0.015 0.000 0.287 168 T C -1.316 173.493 174.700 0.181 0.000 1.003 168 T CA -0.593 61.581 62.100 0.124 0.000 0.977 168 T CB 1.307 70.226 68.868 0.085 0.000 0.996 168 T HN 1.066 nan 8.240 nan 0.000 0.448 169 Y N 1.029 121.355 120.300 0.043 0.000 2.406 169 Y HA 0.648 5.205 4.550 0.012 0.000 0.340 169 Y C -0.951 174.947 175.900 -0.003 0.000 0.975 169 Y CA -0.757 57.366 58.100 0.038 0.000 1.056 169 Y CB 1.858 40.346 38.460 0.047 0.000 1.210 169 Y HN 0.868 nan 8.280 nan 0.000 0.448 170 E N 5.261 125.017 120.200 -0.741 0.000 2.293 170 E HA 0.436 4.795 4.350 0.015 0.000 0.270 170 E C -1.490 174.443 176.600 -1.110 0.000 0.879 170 E CA -1.240 54.700 56.400 -0.765 0.000 0.756 170 E CB 2.418 31.787 29.700 -0.552 0.000 1.208 170 E HN 0.509 nan 8.360 nan 0.000 0.428 171 K N 2.302 122.141 120.400 -0.936 0.000 2.324 171 K HA 0.493 4.822 4.320 0.015 0.000 0.253 171 K C -1.270 174.886 176.600 -0.739 0.000 0.932 171 K CA -0.603 55.291 56.287 -0.655 0.000 0.799 171 K CB 1.363 33.735 32.500 -0.212 0.000 1.154 171 K HN 0.293 nan 8.250 nan 0.000 0.425 172 F N 1.607 121.515 119.950 -0.069 0.000 2.522 172 F HA 0.283 4.817 4.527 0.012 0.000 0.324 172 F C 0.805 176.596 175.800 -0.015 0.000 1.077 172 F CA -1.013 56.960 58.000 -0.044 0.000 0.944 172 F CB 1.226 40.186 39.000 -0.067 0.000 1.175 172 F HN 0.569 nan 8.300 nan 0.000 0.468 173 N N 0.188 118.986 118.700 0.164 0.000 2.443 173 N HA 0.123 4.872 4.740 0.015 0.000 0.294 173 N C 0.456 176.025 175.510 0.099 0.000 1.289 173 N CA -0.392 52.723 53.050 0.107 0.000 0.966 173 N CB 0.248 38.783 38.487 0.080 0.000 1.122 173 N HN 0.492 nan 8.380 nan 0.000 0.569 174 E N -0.712 119.528 120.200 0.067 0.000 2.418 174 E HA -0.049 4.310 4.350 0.015 0.000 0.197 174 E C 0.308 176.930 176.600 0.037 0.000 1.026 174 E CA 0.657 57.087 56.400 0.049 0.000 0.862 174 E CB -0.055 29.668 29.700 0.039 0.000 0.799 174 E HN 0.574 nan 8.360 nan 0.000 0.518 175 K N -0.601 119.823 120.400 0.041 0.000 2.374 175 K HA 0.152 4.481 4.320 0.015 0.000 0.196 175 K C 1.010 177.621 176.600 0.019 0.000 1.023 175 K CA 0.482 56.784 56.287 0.025 0.000 1.103 175 K CB 0.828 33.343 32.500 0.025 0.000 0.848 175 K HN 0.083 nan 8.250 nan 0.000 0.528 176 G N 2.279 111.100 108.800 0.036 0.000 2.153 176 G HA2 -0.296 3.673 3.960 0.015 0.000 0.252 176 G HA3 -0.296 3.673 3.960 0.015 0.000 0.252 176 G C -0.354 174.594 174.900 0.080 0.000 0.994 176 G CA 0.221 45.325 45.100 0.006 0.000 0.698 176 G HN 0.418 nan 8.290 nan 0.000 0.521 177 E N -0.826 119.448 120.200 0.123 0.000 2.319 177 E HA 0.542 4.902 4.350 0.015 0.000 0.268 177 E C 0.332 177.059 176.600 0.212 0.000 1.050 177 E CA -1.042 55.432 56.400 0.123 0.000 0.878 177 E CB 1.288 31.020 29.700 0.053 0.000 1.066 177 E HN 0.169 nan 8.360 nan 0.000 0.406 178 L N 2.319 123.616 121.223 0.124 0.000 2.477 178 L HA -0.008 4.341 4.340 0.015 0.000 0.272 178 L C 0.879 177.750 176.870 0.002 0.000 1.157 178 L CA 0.918 55.730 54.840 -0.047 0.000 0.889 178 L CB 0.852 42.782 42.059 -0.214 0.000 1.158 178 L HN 0.508 nan 8.230 nan 0.000 0.473 179 S N 3.406 119.109 115.700 0.005 0.000 2.468 179 S HA 0.290 4.769 4.470 0.015 0.000 0.226 179 S C 0.184 174.892 174.600 0.180 0.000 1.051 179 S CA 0.207 58.473 58.200 0.110 0.000 0.943 179 S CB 0.164 63.390 63.200 0.044 0.000 0.810 179 S HN 0.791 nan 8.310 nan 0.000 0.509 180 E N 0.017 120.270 120.200 0.088 0.000 2.392 180 E HA 0.482 4.841 4.350 0.015 0.000 0.279 180 E C -1.573 175.049 176.600 0.036 0.000 0.964 180 E CA -0.648 55.766 56.400 0.022 0.000 0.777 180 E CB 2.339 32.115 29.700 0.127 0.000 1.249 180 E HN 0.063 nan 8.360 nan 0.000 0.449 181 K N 1.700 122.110 120.400 0.016 0.000 2.525 181 K HA 0.416 4.745 4.320 0.015 0.000 0.254 181 K C -1.840 174.836 176.600 0.126 0.000 0.934 181 K CA -0.706 55.641 56.287 0.099 0.000 0.802 181 K CB 1.949 34.557 32.500 0.181 0.000 1.295 181 K HN 0.343 nan 8.250 nan 0.000 0.433 182 K N 5.294 125.858 120.400 0.275 0.000 2.471 182 K HA 0.403 4.732 4.320 0.015 0.000 0.252 182 K C -1.172 175.536 176.600 0.179 0.000 0.938 182 K CA -0.781 55.653 56.287 0.245 0.000 0.796 182 K CB 1.014 33.690 32.500 0.294 0.000 1.161 182 K HN 0.443 nan 8.250 nan 0.000 0.425 183 I N 3.674 124.316 120.570 0.122 0.000 2.362 183 I HA 0.248 4.427 4.170 0.015 0.000 0.289 183 I C -0.284 175.877 176.117 0.073 0.000 0.994 183 I CA -0.516 60.839 61.300 0.092 0.000 1.158 183 I CB 1.336 39.380 38.000 0.073 0.000 1.315 183 I HN 0.572 nan 8.210 nan 0.000 0.451 184 T N 6.906 121.497 114.554 0.062 0.000 2.779 184 T HA 0.511 4.870 4.350 0.015 0.000 0.280 184 T C 0.460 175.181 174.700 0.034 0.000 0.987 184 T CA -0.670 61.454 62.100 0.040 0.000 0.966 184 T CB 1.542 70.426 68.868 0.028 0.000 0.933 184 T HN 0.409 nan 8.240 nan 0.000 0.442 185 R N 1.144 121.660 120.500 0.027 0.000 2.546 185 R HA 0.598 4.947 4.340 0.015 0.000 0.266 185 R C 1.606 177.916 176.300 0.017 0.000 1.086 185 R CA -0.608 55.506 56.100 0.023 0.000 1.160 185 R CB 0.325 30.639 30.300 0.022 0.000 1.138 185 R HN 0.692 nan 8.270 nan 0.000 0.567 186 A N 1.218 124.047 122.820 0.016 0.000 1.972 186 A HA -0.176 4.153 4.320 0.015 0.000 0.219 186 A C 1.283 178.872 177.584 0.008 0.000 1.169 186 A CA 1.846 53.890 52.037 0.012 0.000 0.635 186 A CB -0.543 18.465 19.000 0.012 0.000 0.810 186 A HN 0.864 nan 8.150 nan 0.000 0.446 187 D N -0.856 119.549 120.400 0.008 0.000 2.358 187 D HA -0.080 4.569 4.640 0.015 0.000 0.241 187 D C 0.277 176.577 176.300 0.001 0.000 1.094 187 D CA 0.597 54.600 54.000 0.005 0.000 0.907 187 D CB -0.279 40.526 40.800 0.007 0.000 0.893 187 D HN 0.306 nan 8.370 nan 0.000 0.528 188 K N -0.661 119.740 120.400 0.000 0.000 3.349 188 K HA -0.192 4.137 4.320 0.015 0.000 0.310 188 K C 0.247 176.844 176.600 -0.005 0.000 1.267 188 K CA 1.056 57.340 56.287 -0.005 0.000 0.920 188 K CB -3.004 29.488 32.500 -0.013 0.000 1.240 188 K HN 0.593 nan 8.250 nan 0.000 0.453 189 S N 0.579 116.281 115.700 0.003 0.000 2.603 189 S HA 0.582 5.061 4.470 0.015 0.000 0.268 189 S C 0.399 175.008 174.600 0.015 0.000 1.317 189 S CA 0.112 58.316 58.200 0.006 0.000 1.012 189 S CB 2.102 65.310 63.200 0.012 0.000 0.926 189 S HN 0.560 nan 8.310 nan 0.000 0.539 190 S N 0.013 115.725 115.700 0.021 0.000 2.565 190 S HA 0.671 5.150 4.470 0.015 0.000 0.269 190 S C -1.182 173.450 174.600 0.054 0.000 1.153 190 S CA -0.893 57.329 58.200 0.037 0.000 0.835 190 S CB 1.389 64.606 63.200 0.028 0.000 1.122 190 S HN 0.768 nan 8.310 nan 0.000 0.462 191 T N 2.672 117.271 114.554 0.074 0.000 2.840 191 T HA 0.514 4.874 4.350 0.015 0.000 0.287 191 T C -1.606 173.164 174.700 0.117 0.000 0.991 191 T CA -0.325 61.826 62.100 0.085 0.000 0.964 191 T CB 0.689 69.593 68.868 0.061 0.000 0.954 191 T HN 0.665 nan 8.240 nan 0.000 0.438 192 Y N 2.371 122.667 120.300 -0.007 0.000 2.377 192 Y HA 0.653 5.211 4.550 0.014 0.000 0.339 192 Y C -0.407 175.453 175.900 -0.067 0.000 1.011 192 Y CA -0.835 57.252 58.100 -0.022 0.000 1.093 192 Y CB 1.212 39.650 38.460 -0.036 0.000 1.201 192 Y HN 0.595 nan 8.280 nan 0.000 0.455 193 E N 4.966 124.612 120.200 -0.922 0.000 2.293 193 E HA 0.313 4.672 4.350 0.015 0.000 0.270 193 E C -1.654 174.177 176.600 -1.281 0.000 0.879 193 E CA -1.265 54.548 56.400 -0.978 0.000 0.756 193 E CB 2.526 31.759 29.700 -0.779 0.000 1.208 193 E HN 0.526 nan 8.360 nan 0.000 0.428 194 K N 2.594 122.408 120.400 -0.976 0.000 2.164 194 K HA 0.505 4.835 4.320 0.015 0.000 0.258 194 K C -1.474 174.726 176.600 -0.667 0.000 0.951 194 K CA -0.456 55.456 56.287 -0.625 0.000 0.844 194 K CB 0.784 33.148 32.500 -0.227 0.000 1.099 194 K HN 0.301 nan 8.250 nan 0.000 0.435 195 F N 2.563 122.459 119.950 -0.089 0.000 2.508 195 F HA 0.307 4.842 4.527 0.013 0.000 0.325 195 F C 0.560 176.342 175.800 -0.030 0.000 1.090 195 F CA -0.951 57.013 58.000 -0.059 0.000 0.945 195 F CB 1.393 40.357 39.000 -0.060 0.000 1.156 195 F HN 0.650 nan 8.300 nan 0.000 0.463 196 N N 0.522 119.317 118.700 0.159 0.000 2.431 196 N HA 0.118 4.867 4.740 0.015 0.000 0.289 196 N C 0.608 176.175 175.510 0.095 0.000 1.277 196 N CA -0.533 52.575 53.050 0.096 0.000 0.972 196 N CB 0.157 38.679 38.487 0.059 0.000 1.143 196 N HN 0.609 nan 8.380 nan 0.000 0.578 197 E N -0.901 119.335 120.200 0.061 0.000 2.418 197 E HA -0.092 4.267 4.350 0.015 0.000 0.197 197 E C 0.218 176.838 176.600 0.035 0.000 1.026 197 E CA 0.773 57.201 56.400 0.046 0.000 0.862 197 E CB -0.238 29.483 29.700 0.035 0.000 0.799 197 E HN 0.458 nan 8.360 nan 0.000 0.518 198 K N 0.371 120.795 120.400 0.039 0.000 2.444 198 K HA 0.096 4.425 4.320 0.015 0.000 0.193 198 K C 1.055 177.673 176.600 0.031 0.000 1.024 198 K CA 0.563 56.867 56.287 0.029 0.000 1.077 198 K CB 0.198 32.715 32.500 0.028 0.000 0.833 198 K HN 0.356 nan 8.250 nan 0.000 0.517 199 G N 1.867 110.695 108.800 0.047 0.000 2.153 199 G HA2 -0.283 3.687 3.960 0.015 0.000 0.252 199 G HA3 -0.283 3.687 3.960 0.015 0.000 0.252 199 G C -0.306 174.669 174.900 0.126 0.000 0.994 199 G CA 0.199 45.315 45.100 0.027 0.000 0.698 199 G HN 0.415 nan 8.290 nan 0.000 0.521 200 E N -0.393 119.899 120.200 0.154 0.000 2.266 200 E HA 0.473 4.832 4.350 0.015 0.000 0.277 200 E C 0.444 177.160 176.600 0.194 0.000 1.018 200 E CA -0.927 55.563 56.400 0.151 0.000 0.840 200 E CB 2.068 31.810 29.700 0.070 0.000 1.082 200 E HN 0.069 nan 8.360 nan 0.000 0.395 201 V N 3.100 123.090 119.914 0.127 0.000 2.485 201 V HA -0.091 4.038 4.120 0.015 0.000 0.287 201 V C 1.256 177.300 176.094 -0.083 0.000 1.022 201 V CA 0.810 63.052 62.300 -0.097 0.000 1.067 201 V CB 0.681 32.419 31.823 -0.140 0.000 0.967 201 V HN 0.843 nan 8.190 nan 0.000 0.479 202 S N 2.943 118.574 115.700 -0.115 0.000 2.497 202 S HA 0.268 4.747 4.470 0.015 0.000 0.218 202 S C 0.371 174.939 174.600 -0.053 0.000 1.023 202 S CA -0.277 57.889 58.200 -0.057 0.000 0.913 202 S CB 0.309 63.492 63.200 -0.027 0.000 0.800 202 S HN 0.780 nan 8.310 nan 0.000 0.505 203 E N 0.142 120.279 120.200 -0.105 0.000 2.372 203 E HA 0.552 4.912 4.350 0.015 0.000 0.279 203 E C -1.642 174.913 176.600 -0.075 0.000 0.946 203 E CA -0.649 55.733 56.400 -0.031 0.000 0.769 203 E CB 2.308 32.026 29.700 0.030 0.000 1.230 203 E HN 0.184 nan 8.360 nan 0.000 0.442 204 K N 2.708 123.148 120.400 0.067 0.000 2.535 204 K HA 0.513 4.842 4.320 0.015 0.000 0.251 204 K C -1.749 174.969 176.600 0.196 0.000 0.942 204 K CA -0.423 55.920 56.287 0.093 0.000 0.798 204 K CB 1.283 33.845 32.500 0.104 0.000 1.267 204 K HN 0.472 nan 8.250 nan 0.000 0.434 205 I N 5.695 126.390 120.570 0.208 0.000 2.466 205 I HA 0.397 4.577 4.170 0.015 0.000 0.289 205 I C -0.522 175.649 176.117 0.091 0.000 1.026 205 I CA -0.908 60.456 61.300 0.108 0.000 1.078 205 I CB 1.793 39.837 38.000 0.073 0.000 1.249 205 I HN 0.476 nan 8.210 nan 0.000 0.429 206 I N 5.218 125.804 120.570 0.026 0.000 2.339 206 I HA 0.321 4.500 4.170 0.015 0.000 0.290 206 I C -0.231 175.880 176.117 -0.009 0.000 0.994 206 I CA -0.262 61.061 61.300 0.038 0.000 1.191 206 I CB 1.838 39.880 38.000 0.071 0.000 1.343 206 I HN 0.503 nan 8.210 nan 0.000 0.458 207 T N 6.336 120.889 114.554 -0.001 0.000 2.771 207 T HA 0.457 4.816 4.350 0.015 0.000 0.281 207 T C 0.139 174.834 174.700 -0.009 0.000 0.982 207 T CA -0.697 61.390 62.100 -0.021 0.000 0.978 207 T CB 1.015 69.866 68.868 -0.028 0.000 0.930 207 T HN 0.461 nan 8.240 nan 0.000 0.447 208 R N 1.279 121.769 120.500 -0.016 0.000 2.546 208 R HA 0.581 4.930 4.340 0.015 0.000 0.266 208 R C 1.481 177.776 176.300 -0.008 0.000 1.086 208 R CA -0.662 55.434 56.100 -0.005 0.000 1.160 208 R CB 0.364 30.662 30.300 -0.004 0.000 1.138 208 R HN 0.684 nan 8.270 nan 0.000 0.567 209 A N 1.175 123.994 122.820 -0.001 0.000 2.067 209 A HA -0.169 4.160 4.320 0.015 0.000 0.219 209 A C 1.333 178.912 177.584 -0.009 0.000 1.158 209 A CA 1.762 53.797 52.037 -0.004 0.000 0.661 209 A CB -0.584 18.417 19.000 0.002 0.000 0.801 209 A HN 0.876 nan 8.150 nan 0.000 0.452 210 D N -2.289 118.106 120.400 -0.009 0.000 2.371 210 D HA 0.239 4.888 4.640 0.015 0.000 0.221 210 D C 1.239 177.524 176.300 -0.026 0.000 0.986 210 D CA 1.171 55.163 54.000 -0.014 0.000 0.899 210 D CB -0.376 40.418 40.800 -0.009 0.000 0.902 210 D HN 0.702 nan 8.370 nan 0.000 0.530 211 G N -0.465 108.316 108.800 -0.031 0.000 2.213 211 G HA2 -0.275 3.694 3.960 0.015 0.000 0.236 211 G HA3 -0.275 3.694 3.960 0.015 0.000 0.236 211 G C 0.583 175.449 174.900 -0.057 0.000 0.991 211 G CA 0.407 45.481 45.100 -0.043 0.000 0.629 211 G HN 0.831 nan 8.290 nan 0.000 0.517 212 T N -0.943 113.577 114.554 -0.057 0.000 2.828 212 T HA 0.699 5.058 4.350 0.015 0.000 0.290 212 T C 0.234 174.891 174.700 -0.072 0.000 1.019 212 T CA -0.039 62.016 62.100 -0.075 0.000 1.031 212 T CB 1.665 70.487 68.868 -0.078 0.000 1.001 212 T HN 0.573 nan 8.240 nan 0.000 0.531 213 R N 0.548 120.993 120.500 -0.092 0.000 2.725 213 R HA 0.560 4.909 4.340 0.015 0.000 0.277 213 R C -1.107 175.109 176.300 -0.139 0.000 0.987 213 R CA -0.916 55.123 56.100 -0.101 0.000 0.901 213 R CB 1.986 32.222 30.300 -0.107 0.000 1.207 213 R HN 0.547 nan 8.270 nan 0.000 0.463 214 L N 2.204 123.316 121.223 -0.185 0.000 2.296 214 L HA 0.401 4.750 4.340 0.015 0.000 0.286 214 L C -0.257 176.326 176.870 -0.478 0.000 1.023 214 L CA -0.348 54.277 54.840 -0.358 0.000 0.812 214 L CB 1.561 43.386 42.059 -0.389 0.000 1.223 214 L HN 0.463 nan 8.230 nan 0.000 0.421 215 E N 3.805 123.712 120.200 -0.488 0.000 2.165 215 E HA 0.385 4.744 4.350 0.015 0.000 0.266 215 E C -1.650 174.741 176.600 -0.349 0.000 0.889 215 E CA -0.605 55.596 56.400 -0.333 0.000 0.756 215 E CB 1.919 31.524 29.700 -0.158 0.000 1.131 215 E HN 0.373 nan 8.360 nan 0.000 0.411 216 Y N 1.097 121.399 120.300 0.003 0.000 2.341 216 Y HA 0.352 4.911 4.550 0.014 0.000 0.338 216 Y C 0.470 176.367 175.900 -0.006 0.000 0.965 216 Y CA -0.772 57.325 58.100 -0.006 0.000 1.108 216 Y CB 2.066 40.517 38.460 -0.014 0.000 1.180 216 Y HN 0.416 nan 8.280 nan 0.000 0.458 217 T N -1.638 113.001 114.554 0.142 0.000 2.906 217 T HA 0.602 4.961 4.350 0.015 0.000 0.295 217 T C 0.607 175.340 174.700 0.056 0.000 1.075 217 T CA -0.566 61.580 62.100 0.076 0.000 1.005 217 T CB 1.620 70.516 68.868 0.047 0.000 1.136 217 T HN 1.138 nan 8.240 nan 0.000 0.498 218 G N 1.138 109.958 108.800 0.034 0.000 2.198 218 G HA2 -0.215 3.754 3.960 0.015 0.000 0.260 218 G HA3 -0.215 3.754 3.960 0.015 0.000 0.260 218 G C 0.078 174.987 174.900 0.015 0.000 1.025 218 G CA 0.047 45.160 45.100 0.022 0.000 0.769 218 G HN 1.031 nan 8.290 nan 0.000 0.507 219 I N 0.483 121.058 120.570 0.009 0.000 2.668 219 I HA 0.114 4.293 4.170 0.015 0.000 0.285 219 I C 1.163 177.274 176.117 -0.011 0.000 1.168 219 I CA 0.542 61.836 61.300 -0.011 0.000 1.424 219 I CB 0.364 38.345 38.000 -0.032 0.000 1.377 219 I HN 0.109 nan 8.210 nan 0.000 0.560 220 K N 3.816 124.207 120.400 -0.014 0.000 2.148 220 K HA 0.249 4.578 4.320 0.015 0.000 0.239 220 K C 1.225 177.818 176.600 -0.011 0.000 1.018 220 K CA -0.376 55.906 56.287 -0.009 0.000 0.923 220 K CB 0.911 33.407 32.500 -0.008 0.000 1.117 220 K HN 0.670 nan 8.250 nan 0.000 0.477 221 S N 0.179 115.876 115.700 -0.005 0.000 2.440 221 S HA -0.160 4.319 4.470 0.015 0.000 0.238 221 S C 1.103 175.697 174.600 -0.010 0.000 1.010 221 S CA 1.583 59.781 58.200 -0.003 0.000 0.972 221 S CB -0.371 62.829 63.200 0.000 0.000 0.774 221 S HN 0.769 nan 8.310 nan 0.000 0.501 222 D N 0.363 120.754 120.400 -0.015 0.000 2.339 222 D HA 0.215 4.865 4.640 0.015 0.000 0.217 222 D C 1.327 177.608 176.300 -0.032 0.000 1.050 222 D CA 0.550 54.538 54.000 -0.020 0.000 0.856 222 D CB -0.542 40.248 40.800 -0.018 0.000 0.922 222 D HN 0.567 nan 8.370 nan 0.000 0.518 223 G N 0.577 109.354 108.800 -0.039 0.000 2.143 223 G HA2 -0.267 3.702 3.960 0.015 0.000 0.249 223 G HA3 -0.267 3.702 3.960 0.015 0.000 0.249 223 G C 0.285 175.136 174.900 -0.082 0.000 0.981 223 G CA 0.441 45.503 45.100 -0.064 0.000 0.665 223 G HN 0.810 nan 8.290 nan 0.000 0.528 224 S N -0.595 115.071 115.700 -0.056 0.000 2.616 224 S HA 0.943 5.422 4.470 0.015 0.000 0.277 224 S C 0.485 175.062 174.600 -0.037 0.000 1.234 224 S CA 0.567 58.736 58.200 -0.051 0.000 1.028 224 S CB 2.719 65.901 63.200 -0.031 0.000 0.988 224 S HN 2.003 nan 8.310 nan 0.000 0.522 225 G N 0.709 109.497 108.800 -0.020 0.000 2.490 225 G HA2 0.463 4.432 3.960 0.015 0.000 0.308 225 G HA3 0.463 4.432 3.960 0.015 0.000 0.308 225 G C -1.749 173.182 174.900 0.051 0.000 1.286 225 G CA -0.949 44.160 45.100 0.015 0.000 0.825 225 G HN 0.834 nan 8.290 nan 0.000 0.479 226 K N -0.285 120.159 120.400 0.073 0.000 2.118 226 K HA 0.791 5.120 4.320 0.015 0.000 0.267 226 K C -0.199 176.489 176.600 0.146 0.000 0.991 226 K CA 0.198 56.533 56.287 0.081 0.000 0.916 226 K CB 1.467 33.997 32.500 0.050 0.000 1.041 226 K HN 1.090 nan 8.250 nan 0.000 0.455 227 A N 3.346 126.239 122.820 0.122 0.000 2.414 227 A HA 0.615 4.944 4.320 0.015 0.000 0.306 227 A C -1.462 176.119 177.584 -0.006 0.000 1.054 227 A CA -0.758 51.346 52.037 0.113 0.000 0.724 227 A CB 1.182 20.315 19.000 0.221 0.000 1.267 227 A HN 0.653 nan 8.150 nan 0.000 0.418 228 K N 1.621 121.958 120.400 -0.105 0.000 2.535 228 K HA 0.399 4.728 4.320 0.015 0.000 0.250 228 K C -1.296 175.223 176.600 -0.135 0.000 0.948 228 K CA -0.214 56.023 56.287 -0.083 0.000 0.796 228 K CB 1.760 34.219 32.500 -0.067 0.000 1.216 228 K HN 0.819 nan 8.250 nan 0.000 0.432 229 E N 3.618 123.767 120.200 -0.084 0.000 2.134 229 E HA 0.260 4.619 4.350 0.015 0.000 0.278 229 E C -1.275 175.267 176.600 -0.097 0.000 0.959 229 E CA -0.815 55.528 56.400 -0.096 0.000 0.783 229 E CB 1.471 31.140 29.700 -0.051 0.000 1.095 229 E HN 0.269 nan 8.360 nan 0.000 0.399 230 V N 6.467 126.308 119.914 -0.123 0.000 2.333 230 V HA 0.248 4.377 4.120 0.015 0.000 0.274 230 V C -0.186 175.801 176.094 -0.180 0.000 1.028 230 V CA -0.623 61.596 62.300 -0.135 0.000 0.851 230 V CB 0.568 32.322 31.823 -0.115 0.000 1.000 230 V HN 0.638 nan 8.190 nan 0.000 0.456 231 L N 4.044 125.094 121.223 -0.287 0.000 2.299 231 L HA 0.574 4.923 4.340 0.015 0.000 0.268 231 L C 0.429 177.072 176.870 -0.379 0.000 1.012 231 L CA -1.082 53.520 54.840 -0.398 0.000 0.816 231 L CB 1.451 43.047 42.059 -0.771 0.000 1.355 231 L HN 0.496 nan 8.230 nan 0.000 0.457 232 K N 0.594 120.801 120.400 -0.322 0.000 2.338 232 K HA 0.402 4.731 4.320 0.015 0.000 0.290 232 K C 0.638 177.124 176.600 -0.190 0.000 1.069 232 K CA 0.699 56.870 56.287 -0.193 0.000 0.941 232 K CB 0.006 32.442 32.500 -0.106 0.000 1.023 232 K HN 0.851 nan 8.250 nan 0.000 0.477 233 G N 2.620 111.359 108.800 -0.103 0.000 2.213 233 G HA2 -0.275 3.694 3.960 0.015 0.000 0.236 233 G HA3 -0.275 3.694 3.960 0.015 0.000 0.236 233 G C -0.480 174.520 174.900 0.167 0.000 0.991 233 G CA 0.452 45.582 45.100 0.051 0.000 0.629 233 G HN 0.702 nan 8.290 nan 0.000 0.517 234 Y N -2.860 117.429 120.300 -0.019 0.000 2.677 234 Y HA 0.754 5.313 4.550 0.016 0.000 0.334 234 Y C -0.920 174.970 175.900 -0.017 0.000 1.196 234 Y CA -1.127 56.963 58.100 -0.017 0.000 1.059 234 Y CB 1.258 39.710 38.460 -0.014 0.000 1.315 234 Y HN 0.825 nan 8.280 nan 0.000 0.455 235 V N 3.505 123.504 119.914 0.141 0.000 2.604 235 V HA 0.696 4.825 4.120 0.015 0.000 0.305 235 V C -1.388 174.790 176.094 0.141 0.000 1.043 235 V CA -0.968 61.367 62.300 0.058 0.000 0.888 235 V CB 1.666 33.496 31.823 0.012 0.000 0.995 235 V HN 0.806 nan 8.190 nan 0.000 0.429 236 L N 5.544 126.829 121.223 0.104 0.000 2.334 236 L HA 0.711 5.060 4.340 0.015 0.000 0.273 236 L C -0.153 176.744 176.870 0.045 0.000 1.013 236 L CA -0.577 54.326 54.840 0.105 0.000 0.816 236 L CB 1.935 44.071 42.059 0.128 0.000 1.278 236 L HN 0.626 nan 8.230 nan 0.000 0.431 237 E N 0.571 120.795 120.200 0.040 0.000 2.277 237 E HA 0.763 5.122 4.350 0.015 0.000 0.266 237 E C -0.373 176.242 176.600 0.025 0.000 0.901 237 E CA -0.574 55.840 56.400 0.024 0.000 0.782 237 E CB 2.856 32.568 29.700 0.021 0.000 1.228 237 E HN 0.786 nan 8.360 nan 0.000 0.424 238 G N 0.457 109.274 108.800 0.027 0.000 2.474 238 G HA2 0.395 4.364 3.960 0.015 0.000 0.234 238 G HA3 0.395 4.364 3.960 0.015 0.000 0.234 238 G C -1.091 173.836 174.900 0.044 0.000 1.204 238 G CA -0.046 45.072 45.100 0.030 0.000 0.939 238 G HN 0.564 nan 8.290 nan 0.000 0.491 239 T N -2.204 112.381 114.554 0.051 0.000 2.883 239 T HA 0.682 5.041 4.350 0.015 0.000 0.301 239 T C -1.568 173.174 174.700 0.070 0.000 1.158 239 T CA -0.597 61.536 62.100 0.056 0.000 1.007 239 T CB 2.044 70.927 68.868 0.025 0.000 1.186 239 T HN 1.411 nan 8.240 nan 0.000 0.499 240 L N 2.195 123.449 121.223 0.053 0.000 2.341 240 L HA 0.823 5.172 4.340 0.015 0.000 0.278 240 L C 0.067 176.905 176.870 -0.053 0.000 1.005 240 L CA 0.099 54.928 54.840 -0.018 0.000 0.818 240 L CB 1.780 43.764 42.059 -0.125 0.000 1.259 240 L HN 1.207 nan 8.230 nan 0.000 0.418 241 T N 1.245 115.759 114.554 -0.066 0.000 2.926 241 T HA 0.685 5.044 4.350 0.015 0.000 0.289 241 T C 0.991 175.637 174.700 -0.090 0.000 1.054 241 T CA -0.245 61.815 62.100 -0.066 0.000 1.015 241 T CB 1.390 70.233 68.868 -0.042 0.000 1.167 241 T HN 0.735 nan 8.240 nan 0.000 0.526 242 A N -0.251 122.524 122.820 -0.075 0.000 2.131 242 A HA -0.044 4.285 4.320 0.015 0.000 0.220 242 A C 2.092 179.641 177.584 -0.059 0.000 1.158 242 A CA 2.016 54.010 52.037 -0.072 0.000 0.665 242 A CB -1.052 17.917 19.000 -0.052 0.000 0.795 242 A HN 0.989 nan 8.150 nan 0.000 0.460 243 E N -0.390 119.781 120.200 -0.049 0.000 2.140 243 E HA 0.026 4.386 4.350 0.015 0.000 0.191 243 E C 0.393 176.969 176.600 -0.040 0.000 0.973 243 E CA 1.125 57.502 56.400 -0.038 0.000 0.829 243 E CB 0.067 29.748 29.700 -0.032 0.000 0.781 243 E HN 0.693 nan 8.360 nan 0.000 0.466 244 K N -1.925 118.448 120.400 -0.045 0.000 2.703 244 K HA 0.211 4.540 4.320 0.015 0.000 0.285 244 K C -1.506 175.080 176.600 -0.024 0.000 1.014 244 K CA -0.773 55.493 56.287 -0.035 0.000 0.858 244 K CB 1.057 33.536 32.500 -0.035 0.000 1.467 244 K HN -0.205 nan 8.250 nan 0.000 0.383 245 T N 1.793 116.355 114.554 0.013 0.000 2.845 245 T HA 0.418 4.777 4.350 0.015 0.000 0.288 245 T C -0.799 173.915 174.700 0.025 0.000 0.980 245 T CA -0.194 61.948 62.100 0.070 0.000 1.071 245 T CB 1.240 70.218 68.868 0.184 0.000 0.941 245 T HN 0.487 nan 8.240 nan 0.000 0.487 246 T N 4.819 119.386 114.554 0.021 0.000 2.840 246 T HA 0.488 4.847 4.350 0.015 0.000 0.287 246 T C -0.753 173.950 174.700 0.006 0.000 0.991 246 T CA -0.792 61.302 62.100 -0.011 0.000 0.964 246 T CB 0.707 69.560 68.868 -0.026 0.000 0.954 246 T HN 0.141 nan 8.240 nan 0.000 0.438 247 L N 3.249 124.471 121.223 -0.002 0.000 2.334 247 L HA 0.770 5.119 4.340 0.015 0.000 0.272 247 L C -0.131 176.743 176.870 0.008 0.000 1.020 247 L CA -0.924 53.925 54.840 0.015 0.000 0.812 247 L CB 1.502 43.580 42.059 0.032 0.000 1.264 247 L HN 0.392 nan 8.230 nan 0.000 0.439 248 V N 2.465 122.390 119.914 0.019 0.000 2.668 248 V HA 0.564 4.693 4.120 0.015 0.000 0.304 248 V C -0.578 175.529 176.094 0.022 0.000 1.071 248 V CA -0.616 61.691 62.300 0.012 0.000 0.894 248 V CB 2.798 34.624 31.823 0.005 0.000 1.008 248 V HN 0.461 nan 8.190 nan 0.000 0.425 249 V N 4.846 124.773 119.914 0.022 0.000 2.487 249 V HA 0.552 4.681 4.120 0.015 0.000 0.298 249 V C -0.238 175.862 176.094 0.011 0.000 1.028 249 V CA -0.857 61.453 62.300 0.017 0.000 0.860 249 V CB 1.925 33.759 31.823 0.018 0.000 0.991 249 V HN 0.819 nan 8.190 nan 0.000 0.427 250 K N 3.307 123.710 120.400 0.006 0.000 2.292 250 K HA 0.701 5.030 4.320 0.015 0.000 0.257 250 K C -1.106 175.494 176.600 0.001 0.000 0.940 250 K CA -0.528 55.761 56.287 0.004 0.000 0.811 250 K CB 1.900 34.402 32.500 0.003 0.000 1.120 250 K HN 0.787 nan 8.250 nan 0.000 0.428 251 E N 3.223 123.424 120.200 0.001 0.000 2.281 251 E HA 0.400 4.759 4.350 0.015 0.000 0.266 251 E C 0.006 176.606 176.600 0.001 0.000 0.893 251 E CA 0.190 56.590 56.400 -0.001 0.000 0.798 251 E CB 1.173 30.871 29.700 -0.003 0.000 1.245 251 E HN 0.829 nan 8.360 nan 0.000 0.410 252 G N 3.287 112.088 108.800 0.000 0.000 2.583 252 G HA2 -0.392 3.577 3.960 0.015 0.000 0.292 252 G HA3 -0.392 3.577 3.960 0.015 0.000 0.292 252 G C 0.904 175.805 174.900 0.002 0.000 1.203 252 G CA 0.754 45.855 45.100 0.001 0.000 0.987 252 G HN 1.138 nan 8.290 nan 0.000 0.554 253 T N -1.424 113.131 114.554 0.003 0.000 3.144 253 T HA 0.500 4.859 4.350 0.015 0.000 0.249 253 T C 0.665 175.368 174.700 0.004 0.000 1.089 253 T CA 0.807 62.908 62.100 0.003 0.000 0.989 253 T CB 0.260 69.130 68.868 0.003 0.000 0.992 253 T HN 0.937 nan 8.240 nan 0.000 0.540 254 V N 2.022 121.939 119.914 0.006 0.000 2.427 254 V HA 0.477 4.606 4.120 0.015 0.000 0.286 254 V C 0.049 176.148 176.094 0.008 0.000 1.034 254 V CA -0.521 61.784 62.300 0.009 0.000 0.893 254 V CB 1.454 33.285 31.823 0.013 0.000 0.982 254 V HN 0.357 nan 8.190 nan 0.000 0.452 255 T N 6.044 120.603 114.554 0.007 0.000 2.812 255 T HA 0.560 4.919 4.350 0.015 0.000 0.282 255 T C -0.750 173.954 174.700 0.006 0.000 0.990 255 T CA -0.288 61.815 62.100 0.005 0.000 0.960 255 T CB 1.358 70.226 68.868 -0.001 0.000 0.948 255 T HN 0.422 nan 8.240 nan 0.000 0.438 256 L N 3.204 124.435 121.223 0.012 0.000 2.307 256 L HA 0.696 5.046 4.340 0.015 0.000 0.284 256 L C -0.464 176.401 176.870 -0.008 0.000 1.023 256 L CA 0.112 54.961 54.840 0.015 0.000 0.810 256 L CB 1.541 43.632 42.059 0.055 0.000 1.231 256 L HN 0.538 nan 8.230 nan 0.000 0.423 257 S N 4.650 120.318 115.700 -0.053 0.000 2.596 257 S HA 0.402 4.881 4.470 0.015 0.000 0.318 257 S C -0.693 173.810 174.600 -0.162 0.000 1.097 257 S CA -0.661 57.490 58.200 -0.081 0.000 1.080 257 S CB 0.923 64.072 63.200 -0.085 0.000 0.991 257 S HN 0.531 nan 8.310 nan 0.000 0.471 258 K N 3.714 124.031 120.400 -0.137 0.000 2.264 258 K HA 0.239 4.568 4.320 0.015 0.000 0.277 258 K C -0.729 175.760 176.600 -0.185 0.000 1.067 258 K CA -0.503 55.646 56.287 -0.229 0.000 0.900 258 K CB 0.231 32.669 32.500 -0.103 0.000 1.124 258 K HN 0.484 nan 8.250 nan 0.000 0.469 259 N N 4.703 123.251 118.700 -0.253 0.000 2.479 259 N HA 0.316 5.065 4.740 0.015 0.000 0.285 259 N C -0.515 174.911 175.510 -0.140 0.000 1.075 259 N CA -0.162 52.787 53.050 -0.168 0.000 0.967 259 N CB 1.260 39.636 38.487 -0.185 0.000 1.137 259 N HN 0.497 nan 8.380 nan 0.000 0.472 260 I N 1.032 121.565 120.570 -0.062 0.000 2.439 260 I HA 0.122 4.301 4.170 0.015 0.000 0.285 260 I C 0.726 176.839 176.117 -0.006 0.000 1.021 260 I CA -0.670 60.614 61.300 -0.026 0.000 1.091 260 I CB 1.610 39.621 38.000 0.019 0.000 1.242 260 I HN 0.459 nan 8.210 nan 0.000 0.439 261 S N 5.417 121.112 115.700 -0.009 0.000 2.617 261 S HA 0.248 4.728 4.470 0.015 0.000 0.259 261 S C 1.058 175.665 174.600 0.010 0.000 1.301 261 S CA -0.457 57.741 58.200 -0.004 0.000 0.984 261 S CB 1.122 64.322 63.200 -0.001 0.000 0.954 261 S HN 0.622 nan 8.310 nan 0.000 0.572 262 K N 0.782 121.182 120.400 0.000 0.000 2.113 262 K HA -0.111 4.218 4.320 0.015 0.000 0.208 262 K C 2.193 178.804 176.600 0.018 0.000 1.047 262 K CA 1.755 58.044 56.287 0.002 0.000 0.928 262 K CB -0.558 31.936 32.500 -0.010 0.000 0.716 262 K HN 0.820 nan 8.250 nan 0.000 0.446 263 S N -0.767 114.945 115.700 0.019 0.000 2.603 263 S HA 0.147 4.626 4.470 0.015 0.000 0.220 263 S C 1.199 175.818 174.600 0.032 0.000 0.967 263 S CA 0.321 58.536 58.200 0.025 0.000 0.920 263 S CB 0.456 63.669 63.200 0.023 0.000 0.773 263 S HN 0.465 nan 8.310 nan 0.000 0.529 264 G N 0.967 109.788 108.800 0.035 0.000 2.141 264 G HA2 -0.262 3.707 3.960 0.015 0.000 0.231 264 G HA3 -0.262 3.707 3.960 0.015 0.000 0.231 264 G C -0.247 174.676 174.900 0.039 0.000 0.984 264 G CA 0.072 45.196 45.100 0.040 0.000 0.660 264 G HN 0.673 nan 8.290 nan 0.000 0.525 265 E N 0.438 120.658 120.200 0.034 0.000 2.316 265 E HA 0.453 4.812 4.350 0.015 0.000 0.275 265 E C 0.089 176.701 176.600 0.019 0.000 1.029 265 E CA -0.486 55.941 56.400 0.045 0.000 0.871 265 E CB 0.928 30.658 29.700 0.050 0.000 1.022 265 E HN 0.101 nan 8.360 nan 0.000 0.418 266 V N 4.232 124.167 119.914 0.036 0.000 2.439 266 V HA 0.293 4.422 4.120 0.015 0.000 0.282 266 V C -0.096 175.905 176.094 -0.156 0.000 1.039 266 V CA -0.293 61.969 62.300 -0.064 0.000 0.913 266 V CB 1.334 33.145 31.823 -0.020 0.000 0.983 266 V HN 0.779 nan 8.190 nan 0.000 0.460 267 S N 3.844 119.265 115.700 -0.464 0.000 2.595 267 S HA 0.896 5.375 4.470 0.015 0.000 0.281 267 S C -1.123 172.712 174.600 -1.274 0.000 1.117 267 S CA -0.801 56.766 58.200 -1.055 0.000 0.873 267 S CB 2.149 64.977 63.200 -0.621 0.000 1.108 267 S HN 0.394 nan 8.310 nan 0.000 0.477 268 V N 1.768 120.560 119.914 -1.869 0.000 2.760 268 V HA 0.683 4.812 4.120 0.015 0.000 0.309 268 V C -0.655 175.074 176.094 -0.608 0.000 1.077 268 V CA -0.670 60.959 62.300 -1.120 0.000 0.910 268 V CB 1.672 32.746 31.823 -1.248 0.000 1.008 268 V HN 1.111 nan 8.190 nan 0.000 0.424 269 E N 4.299 124.307 120.200 -0.320 0.000 2.369 269 E HA 0.830 5.189 4.350 0.015 0.000 0.270 269 E C -1.591 174.972 176.600 -0.061 0.000 0.909 269 E CA -0.991 55.328 56.400 -0.134 0.000 0.775 269 E CB 3.323 32.954 29.700 -0.115 0.000 1.270 269 E HN 0.519 nan 8.360 nan 0.000 0.445 270 L N 1.624 122.841 121.223 -0.009 0.000 2.408 270 L HA 0.541 4.890 4.340 0.015 0.000 0.268 270 L C -1.546 175.328 176.870 0.007 0.000 0.986 270 L CA -0.526 54.320 54.840 0.010 0.000 0.820 270 L CB 1.877 43.960 42.059 0.041 0.000 1.303 270 L HN 0.739 nan 8.230 nan 0.000 0.411 271 N N 2.506 121.208 118.700 0.003 0.000 2.296 271 N HA 0.287 5.037 4.740 0.015 0.000 0.294 271 N C -2.031 173.482 175.510 0.006 0.000 1.033 271 N CA -0.470 52.581 53.050 0.003 0.000 0.839 271 N CB 1.947 40.431 38.487 -0.003 0.000 1.395 271 N HN 0.618 nan 8.380 nan 0.000 0.479 272 D N 1.174 121.578 120.400 0.007 0.000 2.375 272 D HA 0.201 4.850 4.640 0.015 0.000 0.247 272 D C 1.001 177.303 176.300 0.004 0.000 1.061 272 D CA -0.292 53.712 54.000 0.006 0.000 0.834 272 D CB 1.945 42.750 40.800 0.008 0.000 1.247 272 D HN 0.627 nan 8.370 nan 0.000 0.489 273 T N -0.059 114.497 114.554 0.003 0.000 3.067 273 T HA 0.007 4.367 4.350 0.015 0.000 0.257 273 T C 0.726 175.427 174.700 0.002 0.000 1.105 273 T CA -0.314 61.787 62.100 0.002 0.000 1.104 273 T CB -0.041 68.828 68.868 0.001 0.000 0.925 273 T HN 0.264 nan 8.240 nan 0.000 0.498 274 D N 2.848 123.249 120.400 0.002 0.000 2.752 274 D HA -0.058 4.591 4.640 0.015 0.000 0.225 274 D C 1.219 177.520 176.300 0.002 0.000 1.104 274 D CA 0.618 54.619 54.000 0.002 0.000 0.832 274 D CB 0.833 41.635 40.800 0.003 0.000 1.161 274 D HN 0.517 nan 8.370 nan 0.000 0.505 275 S N 1.344 117.044 115.700 0.001 0.000 2.535 275 S HA 0.008 4.487 4.470 0.015 0.000 0.214 275 S C 0.941 175.541 174.600 0.000 0.000 0.980 275 S CA -0.410 57.790 58.200 0.001 0.000 0.907 275 S CB 0.301 63.501 63.200 0.000 0.000 0.790 275 S HN 0.301 nan 8.310 nan 0.000 0.510 276 S N 1.343 117.043 115.700 0.000 0.000 2.510 276 S HA 0.560 5.039 4.470 0.015 0.000 0.279 276 S C 1.273 175.873 174.600 -0.000 0.000 1.284 276 S CA -0.040 58.160 58.200 0.000 0.000 1.059 276 S CB 0.712 63.913 63.200 0.000 0.000 0.901 276 S HN 0.543 nan 8.310 nan 0.000 0.491 277 A N 4.875 127.695 122.820 -0.001 0.000 2.070 277 A HA 0.146 4.475 4.320 0.015 0.000 0.220 277 A C 2.198 179.780 177.584 -0.003 0.000 1.159 277 A CA 1.517 53.553 52.037 -0.002 0.000 0.656 277 A CB -0.834 18.165 19.000 -0.002 0.000 0.800 277 A HN 1.108 nan 8.150 nan 0.000 0.453 278 A N -0.663 122.156 122.820 -0.002 0.000 1.970 278 A HA 0.053 4.382 4.320 0.015 0.000 0.216 278 A C 2.232 179.815 177.584 -0.001 0.000 1.170 278 A CA 2.089 54.125 52.037 -0.002 0.000 0.645 278 A CB -0.551 18.448 19.000 -0.001 0.000 0.816 278 A HN 0.716 nan 8.150 nan 0.000 0.447 279 T N -4.072 110.482 114.554 0.000 0.000 2.959 279 T HA 0.226 4.586 4.350 0.015 0.000 0.254 279 T C 0.754 175.456 174.700 0.002 0.000 1.003 279 T CA -0.075 62.026 62.100 0.001 0.000 0.950 279 T CB -0.144 68.725 68.868 0.002 0.000 1.090 279 T HN 0.203 nan 8.240 nan 0.000 0.503 280 K N 1.970 122.371 120.400 0.002 0.000 2.401 280 K HA 0.215 4.544 4.320 0.015 0.000 0.278 280 K C -0.759 175.844 176.600 0.004 0.000 1.018 280 K CA -0.099 56.190 56.287 0.003 0.000 0.981 280 K CB 0.476 32.977 32.500 0.002 0.000 0.933 280 K HN 0.046 nan 8.250 nan 0.000 0.477 281 K N 1.889 122.294 120.400 0.008 0.000 2.205 281 K HA 0.189 4.518 4.320 0.015 0.000 0.279 281 K C -0.412 176.196 176.600 0.013 0.000 1.027 281 K CA -0.198 56.096 56.287 0.012 0.000 0.932 281 K CB 1.628 34.140 32.500 0.019 0.000 1.032 281 K HN 0.686 nan 8.250 nan 0.000 0.466 282 T N -1.234 113.328 114.554 0.014 0.000 2.916 282 T HA 0.886 5.245 4.350 0.015 0.000 0.292 282 T C -0.908 173.811 174.700 0.031 0.000 1.064 282 T CA -1.136 60.975 62.100 0.019 0.000 1.011 282 T CB 1.961 70.836 68.868 0.012 0.000 1.152 282 T HN 0.451 nan 8.240 nan 0.000 0.510 283 A N 0.295 123.142 122.820 0.045 0.000 2.515 283 A HA 0.942 5.271 4.320 0.015 0.000 0.298 283 A C -0.700 176.937 177.584 0.089 0.000 1.059 283 A CA -0.772 51.309 52.037 0.073 0.000 0.698 283 A CB 1.402 20.461 19.000 0.098 0.000 1.289 283 A HN 1.602 nan 8.150 nan 0.000 0.404 284 A N 1.320 124.205 122.820 0.108 0.000 2.374 284 A HA 0.750 5.079 4.320 0.015 0.000 0.317 284 A C -0.948 176.763 177.584 0.210 0.000 1.094 284 A CA -0.437 51.678 52.037 0.130 0.000 0.765 284 A CB 1.029 20.074 19.000 0.074 0.000 1.268 284 A HN 1.366 nan 8.150 nan 0.000 0.438 285 W N 3.819 125.124 121.300 0.007 0.000 2.478 285 W HA 0.401 5.069 4.660 0.014 0.000 0.318 285 W C -1.222 175.303 176.519 0.010 0.000 1.062 285 W CA -0.559 56.789 57.345 0.004 0.000 1.210 285 W CB 1.350 30.794 29.460 -0.026 0.000 1.325 285 W HN 0.716 nan 8.180 nan 0.000 0.496 286 N N 3.310 121.584 118.700 -0.711 0.000 2.469 286 N HA 0.037 4.786 4.740 0.015 0.000 0.253 286 N C 0.739 175.651 175.510 -0.995 0.000 0.970 286 N CA 0.179 52.860 53.050 -0.615 0.000 0.940 286 N CB 1.633 39.911 38.487 -0.349 0.000 1.128 286 N HN 0.440 nan 8.380 nan 0.000 0.503 287 S N 1.499 116.798 115.700 -0.668 0.000 2.522 287 S HA 0.023 4.502 4.470 0.015 0.000 0.227 287 S C 1.742 176.213 174.600 -0.215 0.000 0.986 287 S CA 0.637 58.595 58.200 -0.403 0.000 0.929 287 S CB -0.050 63.198 63.200 0.080 0.000 0.769 287 S HN 0.515 nan 8.310 nan 0.000 0.529 288 G N 2.162 110.841 108.800 -0.202 0.000 2.394 288 G HA2 -0.096 3.873 3.960 0.015 0.000 0.215 288 G HA3 -0.096 3.873 3.960 0.015 0.000 0.215 288 G C 1.530 176.353 174.900 -0.129 0.000 1.165 288 G CA 1.272 46.300 45.100 -0.119 0.000 0.784 288 G HN 0.708 nan 8.290 nan 0.000 0.535 289 T N -2.705 111.729 114.554 -0.198 0.000 3.069 289 T HA 0.288 4.647 4.350 0.015 0.000 0.252 289 T C 1.135 175.718 174.700 -0.195 0.000 1.053 289 T CA 0.803 62.808 62.100 -0.159 0.000 0.964 289 T CB -0.018 68.765 68.868 -0.142 0.000 1.005 289 T HN 0.157 nan 8.240 nan 0.000 0.532 290 S N 1.223 116.712 115.700 -0.351 0.000 3.491 290 S HA -0.138 4.341 4.470 0.015 0.000 0.371 290 S C 0.109 174.524 174.600 -0.308 0.000 0.980 290 S CA 0.841 58.807 58.200 -0.390 0.000 1.204 290 S CB -2.018 61.266 63.200 0.140 0.000 0.915 290 S HN 0.828 nan 8.310 nan 0.000 0.482 291 T N 1.443 115.659 114.554 -0.564 0.000 2.824 291 T HA 0.604 4.963 4.350 0.015 0.000 0.282 291 T C -0.407 174.286 174.700 -0.013 0.000 0.993 291 T CA -0.603 61.440 62.100 -0.095 0.000 0.967 291 T CB 1.706 70.539 68.868 -0.058 0.000 0.960 291 T HN 0.255 nan 8.240 nan 0.000 0.441 292 L N 3.354 124.813 121.223 0.394 0.000 2.272 292 L HA 0.574 4.923 4.340 0.015 0.000 0.289 292 L C -0.230 176.797 176.870 0.262 0.000 1.032 292 L CA 0.136 55.235 54.840 0.431 0.000 0.810 292 L CB 1.175 43.559 42.059 0.543 0.000 1.205 292 L HN 0.591 nan 8.230 nan 0.000 0.422 293 T N 6.546 121.211 114.554 0.186 0.000 2.758 293 T HA 0.540 4.899 4.350 0.015 0.000 0.285 293 T C 0.014 174.776 174.700 0.104 0.000 0.981 293 T CA -0.138 62.051 62.100 0.149 0.000 0.965 293 T CB 0.465 69.393 68.868 0.099 0.000 0.927 293 T HN 0.385 nan 8.240 nan 0.000 0.448 294 I N 2.869 123.498 120.570 0.099 0.000 2.385 294 I HA 0.358 4.537 4.170 0.015 0.000 0.294 294 I C 0.498 176.614 176.117 -0.002 0.000 0.988 294 I CA -0.434 60.902 61.300 0.060 0.000 1.265 294 I CB 1.481 39.528 38.000 0.077 0.000 1.388 294 I HN 0.464 nan 8.210 nan 0.000 0.480 295 T N 5.615 120.160 114.554 -0.015 0.000 2.841 295 T HA 0.513 4.872 4.350 0.015 0.000 0.283 295 T C -0.873 173.813 174.700 -0.022 0.000 1.000 295 T CA -0.512 61.560 62.100 -0.047 0.000 0.977 295 T CB 2.058 70.894 68.868 -0.054 0.000 0.979 295 T HN 0.420 nan 8.240 nan 0.000 0.446 296 V N 3.339 123.238 119.914 -0.025 0.000 2.638 296 V HA 0.701 4.830 4.120 0.015 0.000 0.306 296 V C -0.085 175.998 176.094 -0.018 0.000 1.052 296 V CA -0.675 61.617 62.300 -0.014 0.000 0.885 296 V CB 1.473 33.295 31.823 -0.002 0.000 0.999 296 V HN 0.914 nan 8.190 nan 0.000 0.424 297 N N 4.017 122.708 118.700 -0.014 0.000 2.738 297 N HA -0.202 4.547 4.740 0.015 0.000 0.249 297 N C 0.605 176.103 175.510 -0.021 0.000 1.047 297 N CA 1.473 54.514 53.050 -0.014 0.000 0.707 297 N CB -1.356 37.126 38.487 -0.009 0.000 0.937 297 N HN 1.616 nan 8.380 nan 0.000 0.545 298 S N -2.867 112.817 115.700 -0.026 0.000 2.981 298 S HA -0.267 4.212 4.470 0.015 0.000 0.274 298 S C -0.084 174.485 174.600 -0.053 0.000 1.297 298 S CA 1.642 59.822 58.200 -0.035 0.000 1.266 298 S CB -0.749 62.435 63.200 -0.025 0.000 1.542 298 S HN 0.697 nan 8.310 nan 0.000 0.674 299 K N 1.311 121.676 120.400 -0.060 0.000 2.221 299 K HA 0.400 4.729 4.320 0.015 0.000 0.258 299 K C -0.248 176.262 176.600 -0.150 0.000 0.944 299 K CA -0.740 55.491 56.287 -0.092 0.000 0.823 299 K CB 1.272 33.737 32.500 -0.058 0.000 1.113 299 K HN 0.101 nan 8.250 nan 0.000 0.431 300 K N 1.296 121.521 120.400 -0.290 0.000 2.484 300 K HA -0.068 4.262 4.320 0.015 0.000 0.280 300 K C 1.084 177.467 176.600 -0.360 0.000 1.013 300 K CA 0.491 56.462 56.287 -0.526 0.000 1.029 300 K CB 0.432 32.191 32.500 -1.234 0.000 0.902 300 K HN 0.764 nan 8.250 nan 0.000 0.481 301 T N 0.008 114.489 114.554 -0.122 0.000 3.056 301 T HA 0.049 4.408 4.350 0.015 0.000 0.243 301 T C 0.186 175.060 174.700 0.290 0.000 0.995 301 T CA -0.136 62.018 62.100 0.090 0.000 1.091 301 T CB 0.179 69.078 68.868 0.052 0.000 0.990 301 T HN 0.636 nan 8.240 nan 0.000 0.464 302 K N -0.091 120.480 120.400 0.286 0.000 2.548 302 K HA 0.675 5.004 4.320 0.015 0.000 0.282 302 K C -2.419 174.364 176.600 0.304 0.000 1.006 302 K CA -0.869 55.603 56.287 0.308 0.000 0.892 302 K CB 1.618 34.204 32.500 0.144 0.000 1.499 302 K HN -0.168 nan 8.250 nan 0.000 0.433 303 D N 0.960 121.483 120.400 0.204 0.000 2.629 303 D HA 0.416 5.065 4.640 0.015 0.000 0.250 303 D C -1.453 174.910 176.300 0.105 0.000 1.126 303 D CA -0.440 53.664 54.000 0.173 0.000 0.852 303 D CB 1.597 42.459 40.800 0.103 0.000 1.335 303 D HN 0.308 nan 8.370 nan 0.000 0.518 304 L N 2.769 124.084 121.223 0.153 0.000 2.280 304 L HA 0.433 4.782 4.340 0.015 0.000 0.287 304 L C -0.505 176.466 176.870 0.168 0.000 1.023 304 L CA -0.752 54.147 54.840 0.099 0.000 0.819 304 L CB 1.737 43.909 42.059 0.189 0.000 1.212 304 L HN 0.135 nan 8.230 nan 0.000 0.420 305 V N 4.188 124.109 119.914 0.012 0.000 2.435 305 V HA 0.427 4.556 4.120 0.015 0.000 0.290 305 V C -0.548 175.545 176.094 -0.003 0.000 1.030 305 V CA -0.512 61.853 62.300 0.109 0.000 0.881 305 V CB 1.498 33.344 31.823 0.038 0.000 0.983 305 V HN 0.360 nan 8.190 nan 0.000 0.445 306 F N 3.307 123.363 119.950 0.176 0.000 2.332 306 F HA 0.463 4.999 4.527 0.015 0.000 0.368 306 F C 0.994 176.876 175.800 0.135 0.000 1.110 306 F CA -0.484 57.626 58.000 0.182 0.000 1.087 306 F CB 1.516 40.685 39.000 0.281 0.000 1.235 306 F HN 0.606 nan 8.300 nan 0.000 0.470 307 T N -1.501 113.156 114.554 0.171 0.000 2.810 307 T HA 0.216 4.575 4.350 0.015 0.000 0.277 307 T C 1.244 176.013 174.700 0.115 0.000 0.973 307 T CA -0.631 61.538 62.100 0.114 0.000 0.949 307 T CB 1.271 70.172 68.868 0.054 0.000 1.075 307 T HN 0.363 nan 8.240 nan 0.000 0.537 308 S N 0.164 115.912 115.700 0.079 0.000 2.481 308 S HA 0.003 4.482 4.470 0.015 0.000 0.231 308 S C 1.717 176.350 174.600 0.055 0.000 0.996 308 S CA 0.492 58.733 58.200 0.069 0.000 0.942 308 S CB -0.313 62.916 63.200 0.048 0.000 0.768 308 S HN 0.738 nan 8.310 nan 0.000 0.520 309 S N 2.234 117.961 115.700 0.044 0.000 2.660 309 S HA 0.166 4.645 4.470 0.015 0.000 0.227 309 S C 0.237 174.853 174.600 0.026 0.000 0.948 309 S CA -0.319 57.897 58.200 0.026 0.000 0.948 309 S CB -0.271 62.937 63.200 0.014 0.000 0.779 309 S HN 0.459 nan 8.310 nan 0.000 0.487 310 N N 2.659 121.392 118.700 0.056 0.000 2.727 310 N HA -0.134 4.615 4.740 0.015 0.000 0.249 310 N C 0.015 175.551 175.510 0.043 0.000 1.048 310 N CA 1.431 54.522 53.050 0.067 0.000 0.714 310 N CB -1.500 37.010 38.487 0.038 0.000 0.959 310 N HN 0.721 nan 8.380 nan 0.000 0.544 311 T N -2.489 112.092 114.554 0.044 0.000 2.949 311 T HA 0.837 5.196 4.350 0.015 0.000 0.287 311 T C 0.379 175.070 174.700 -0.015 0.000 1.034 311 T CA -0.832 61.287 62.100 0.032 0.000 1.018 311 T CB 2.327 71.205 68.868 0.017 0.000 1.135 311 T HN 0.137 nan 8.240 nan 0.000 0.532 312 I N 1.595 122.132 120.570 -0.056 0.000 2.545 312 I HA 0.497 4.676 4.170 0.015 0.000 0.292 312 I C 0.358 176.375 176.117 -0.167 0.000 1.040 312 I CA -0.875 60.263 61.300 -0.270 0.000 1.068 312 I CB 2.491 40.231 38.000 -0.434 0.000 1.251 312 I HN 0.989 nan 8.210 nan 0.000 0.424 313 T N 2.560 117.012 114.554 -0.169 0.000 2.950 313 T HA 0.776 5.135 4.350 0.015 0.000 0.288 313 T C -0.817 173.822 174.700 -0.101 0.000 1.035 313 T CA -0.837 61.202 62.100 -0.102 0.000 1.028 313 T CB 2.284 71.115 68.868 -0.063 0.000 1.109 313 T HN 0.378 nan 8.240 nan 0.000 0.514 314 V N 0.803 120.676 119.914 -0.069 0.000 2.789 314 V HA 0.726 4.856 4.120 0.015 0.000 0.311 314 V C -1.527 174.541 176.094 -0.042 0.000 1.073 314 V CA -0.561 61.710 62.300 -0.048 0.000 0.921 314 V CB 1.872 33.669 31.823 -0.044 0.000 1.009 314 V HN 1.192 nan 8.190 nan 0.000 0.426 315 Q N 3.522 123.299 119.800 -0.039 0.000 2.345 315 Q HA 0.501 4.850 4.340 0.015 0.000 0.275 315 Q C -1.634 174.326 176.000 -0.067 0.000 1.063 315 Q CA -0.860 54.902 55.803 -0.068 0.000 0.819 315 Q CB 2.353 31.026 28.738 -0.109 0.000 1.356 315 Q HN 0.773 nan 8.270 nan 0.000 0.418 316 Q N 1.956 121.721 119.800 -0.058 0.000 2.259 316 Q HA 0.257 4.607 4.340 0.015 0.000 0.246 316 Q C -0.939 175.011 176.000 -0.084 0.000 0.920 316 Q CA -0.053 55.745 55.803 -0.008 0.000 0.895 316 Q CB 0.585 29.334 28.738 0.017 0.000 1.220 316 Q HN 0.513 nan 8.270 nan 0.000 0.439 317 Y N 1.240 121.542 120.300 0.003 0.000 2.326 317 Y HA 0.000 4.559 4.550 0.015 0.000 0.333 317 Y C 0.706 176.607 175.900 0.001 0.000 1.240 317 Y CA -0.266 57.835 58.100 0.002 0.000 1.365 317 Y CB 0.565 39.028 38.460 0.005 0.000 1.289 317 Y HN 0.596 nan 8.280 nan 0.000 0.548 318 D N -1.138 119.343 120.400 0.136 0.000 2.363 318 D HA -0.006 4.643 4.640 0.015 0.000 0.240 318 D C 0.906 177.264 176.300 0.096 0.000 1.236 318 D CA 0.098 54.148 54.000 0.084 0.000 0.927 318 D CB 0.414 41.248 40.800 0.057 0.000 1.150 318 D HN 0.456 nan 8.370 nan 0.000 0.458 319 S N -0.193 115.542 115.700 0.058 0.000 2.537 319 S HA -0.201 4.278 4.470 0.015 0.000 0.240 319 S C 1.065 175.687 174.600 0.037 0.000 0.981 319 S CA 0.407 58.634 58.200 0.045 0.000 0.948 319 S CB -0.770 62.447 63.200 0.028 0.000 0.759 319 S HN 0.625 nan 8.310 nan 0.000 0.531 320 N N 1.600 120.327 118.700 0.045 0.000 2.415 320 N HA 0.116 4.865 4.740 0.015 0.000 0.176 320 N C 1.269 176.793 175.510 0.024 0.000 1.042 320 N CA 0.746 53.814 53.050 0.031 0.000 0.902 320 N CB -0.705 37.800 38.487 0.030 0.000 0.986 320 N HN 0.633 nan 8.380 nan 0.000 0.447 321 G N -0.372 108.459 108.800 0.051 0.000 2.204 321 G HA2 -0.219 3.750 3.960 0.015 0.000 0.244 321 G HA3 -0.219 3.750 3.960 0.015 0.000 0.244 321 G C 0.325 175.186 174.900 -0.065 0.000 1.062 321 G CA 0.722 45.803 45.100 -0.031 0.000 0.798 321 G HN 0.453 nan 8.290 nan 0.000 0.496 322 T N -1.447 113.184 114.554 0.128 0.000 3.074 322 T HA 0.438 4.797 4.350 0.015 0.000 0.258 322 T C 0.603 175.441 174.700 0.230 0.000 0.891 322 T CA 1.187 63.358 62.100 0.119 0.000 0.867 322 T CB 0.382 69.282 68.868 0.053 0.000 1.261 322 T HN 0.437 nan 8.240 nan 0.000 0.537 323 S N 0.840 116.701 115.700 0.269 0.000 2.548 323 S HA 0.702 5.181 4.470 0.015 0.000 0.286 323 S C -1.068 173.529 174.600 -0.005 0.000 1.098 323 S CA -0.600 57.681 58.200 0.136 0.000 0.930 323 S CB 1.700 64.933 63.200 0.056 0.000 1.070 323 S HN 0.252 nan 8.310 nan 0.000 0.480 324 L N 3.125 124.197 121.223 -0.252 0.000 2.380 324 L HA 0.380 4.729 4.340 0.015 0.000 0.273 324 L C 0.685 177.440 176.870 -0.191 0.000 1.138 324 L CA -0.028 54.556 54.840 -0.427 0.000 0.832 324 L CB 0.443 42.239 42.059 -0.437 0.000 1.124 324 L HN 0.705 nan 8.230 nan 0.000 0.454 325 E N 1.975 122.081 120.200 -0.156 0.000 2.281 325 E HA 0.737 5.096 4.350 0.015 0.000 0.262 325 E C 0.391 176.946 176.600 -0.075 0.000 0.933 325 E CA -0.466 55.886 56.400 -0.081 0.000 0.809 325 E CB 1.614 31.289 29.700 -0.042 0.000 1.242 325 E HN 0.649 nan 8.360 nan 0.000 0.418 326 G N 1.066 109.836 108.800 -0.050 0.000 2.566 326 G HA2 -0.253 3.716 3.960 0.015 0.000 0.280 326 G HA3 -0.253 3.716 3.960 0.015 0.000 0.280 326 G C -0.335 174.535 174.900 -0.051 0.000 1.225 326 G CA 0.104 45.178 45.100 -0.042 0.000 0.966 326 G HN 0.702 nan 8.290 nan 0.000 0.560 327 S N -0.590 115.082 115.700 -0.047 0.000 2.570 327 S HA 0.769 5.248 4.470 0.015 0.000 0.286 327 S C 0.483 175.053 174.600 -0.050 0.000 1.099 327 S CA 0.325 58.497 58.200 -0.047 0.000 0.913 327 S CB 1.701 64.880 63.200 -0.035 0.000 1.085 327 S HN 1.906 nan 8.310 nan 0.000 0.480 328 A N 1.633 124.422 122.820 -0.052 0.000 2.462 328 A HA 0.538 4.867 4.320 0.015 0.000 0.243 328 A C -0.405 177.154 177.584 -0.040 0.000 1.076 328 A CA -0.095 51.911 52.037 -0.050 0.000 0.773 328 A CB 0.042 19.013 19.000 -0.049 0.000 1.010 328 A HN 0.604 nan 8.150 nan 0.000 0.493 329 V N 2.849 122.738 119.914 -0.041 0.000 2.495 329 V HA 0.293 4.422 4.120 0.015 0.000 0.298 329 V C -0.496 175.576 176.094 -0.038 0.000 1.031 329 V CA -0.617 61.662 62.300 -0.035 0.000 0.871 329 V CB 1.692 33.495 31.823 -0.033 0.000 0.988 329 V HN 1.002 nan 8.190 nan 0.000 0.432 330 E N 4.309 124.493 120.200 -0.027 0.000 2.259 330 E HA 0.415 4.774 4.350 0.015 0.000 0.281 330 E C -0.475 176.115 176.600 -0.016 0.000 1.037 330 E CA -0.047 56.340 56.400 -0.022 0.000 0.854 330 E CB 0.894 30.589 29.700 -0.008 0.000 1.051 330 E HN 0.499 nan 8.360 nan 0.000 0.409 331 I N 2.819 123.376 120.570 -0.021 0.000 2.471 331 I HA 0.013 4.192 4.170 0.015 0.000 0.286 331 I C 1.011 177.170 176.117 0.071 0.000 1.079 331 I CA 0.234 61.517 61.300 -0.029 0.000 1.398 331 I CB 0.790 38.721 38.000 -0.115 0.000 1.403 331 I HN 0.699 nan 8.210 nan 0.000 0.530 332 T N 2.206 116.792 114.554 0.053 0.000 3.040 332 T HA 0.242 4.601 4.350 0.015 0.000 0.266 332 T C 0.112 174.908 174.700 0.159 0.000 1.005 332 T CA -0.394 61.782 62.100 0.127 0.000 0.906 332 T CB 0.052 68.956 68.868 0.060 0.000 1.082 332 T HN 0.626 nan 8.240 nan 0.000 0.531 333 K N 0.099 120.517 120.400 0.029 0.000 2.556 333 K HA 0.463 4.792 4.320 0.015 0.000 0.274 333 K C -0.059 176.384 176.600 -0.263 0.000 0.966 333 K CA -0.957 55.319 56.287 -0.018 0.000 0.865 333 K CB 1.631 34.128 32.500 -0.006 0.000 1.444 333 K HN -0.067 nan 8.250 nan 0.000 0.433 334 L N 1.278 122.379 121.223 -0.202 0.000 2.093 334 L HA -0.094 4.255 4.340 0.015 0.000 0.208 334 L C 1.378 178.138 176.870 -0.184 0.000 1.085 334 L CA 2.007 56.683 54.840 -0.274 0.000 0.755 334 L CB -0.517 41.492 42.059 -0.085 0.000 0.904 334 L HN 0.740 nan 8.230 nan 0.000 0.435 335 D N -0.133 120.200 120.400 -0.110 0.000 2.221 335 D HA -0.192 4.457 4.640 0.015 0.000 0.204 335 D C 2.005 178.251 176.300 -0.089 0.000 0.982 335 D CA 1.169 55.122 54.000 -0.078 0.000 0.857 335 D CB 0.056 40.828 40.800 -0.048 0.000 0.934 335 D HN 0.566 nan 8.370 nan 0.000 0.475 336 E N -0.300 119.828 120.200 -0.121 0.000 2.216 336 E HA -0.020 4.339 4.350 0.015 0.000 0.192 336 E C 2.149 178.675 176.600 -0.122 0.000 0.988 336 E CA 0.144 56.480 56.400 -0.108 0.000 0.834 336 E CB 0.185 29.818 29.700 -0.111 0.000 0.772 336 E HN 0.315 nan 8.360 nan 0.000 0.479 337 I N 1.130 121.594 120.570 -0.177 0.000 2.286 337 I HA -0.251 3.928 4.170 0.015 0.000 0.245 337 I C 2.174 178.244 176.117 -0.078 0.000 1.104 337 I CA 1.119 62.331 61.300 -0.147 0.000 1.397 337 I CB -0.062 37.821 38.000 -0.195 0.000 1.072 337 I HN -0.032 nan 8.210 nan 0.000 0.417 338 K N 0.662 121.017 120.400 -0.075 0.000 2.026 338 K HA -0.161 4.168 4.320 0.015 0.000 0.208 338 K C 1.894 178.476 176.600 -0.030 0.000 1.048 338 K CA 1.583 57.846 56.287 -0.041 0.000 0.929 338 K CB -0.286 32.191 32.500 -0.038 0.000 0.713 338 K HN 0.213 nan 8.250 nan 0.000 0.439 339 N N 0.993 119.671 118.700 -0.037 0.000 2.192 339 N HA -0.175 4.574 4.740 0.015 0.000 0.188 339 N C 1.565 177.065 175.510 -0.018 0.000 1.013 339 N CA 1.442 54.476 53.050 -0.026 0.000 0.863 339 N CB -0.363 38.106 38.487 -0.031 0.000 0.990 339 N HN 0.235 nan 8.380 nan 0.000 0.430 340 A N 0.269 123.076 122.820 -0.022 0.000 2.067 340 A HA 0.032 4.361 4.320 0.015 0.000 0.219 340 A C 2.025 179.616 177.584 0.012 0.000 1.158 340 A CA 0.676 52.710 52.037 -0.005 0.000 0.661 340 A CB -0.379 18.614 19.000 -0.012 0.000 0.801 340 A HN 0.249 nan 8.150 nan 0.000 0.452 341 L N -0.830 120.397 121.223 0.008 0.000 2.558 341 L HA 0.065 4.414 4.340 0.015 0.000 0.225 341 L C 0.865 177.742 176.870 0.012 0.000 1.128 341 L CA -0.010 54.840 54.840 0.016 0.000 0.868 341 L CB -0.240 41.828 42.059 0.014 0.000 1.006 341 L HN 0.228 nan 8.230 nan 0.000 0.454 342 K N 0.000 120.404 120.400 0.006 0.000 2.780 342 K HA 0.000 4.329 4.320 0.015 0.000 0.191 342 K CA 0.000 56.290 56.287 0.006 0.000 0.838 342 K CB 0.000 32.501 32.500 0.001 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543