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 3had_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKRAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY KHH 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.598 176.600 -0.003 0.000 0.988 12 K CA 0.000 56.290 56.287 0.005 0.000 0.838 12 K CB 0.000 32.508 32.500 0.013 0.000 1.064 13 I N 3.884 124.455 120.570 0.001 0.000 2.304 13 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 13 I C -0.028 176.102 176.117 0.021 0.000 1.018 13 I CA -0.656 60.637 61.300 -0.011 0.000 1.260 13 I CB 0.624 38.615 38.000 -0.015 0.000 1.390 13 I HN 0.339 nan 8.210 nan 0.000 0.475 14 I N 6.710 127.293 120.570 0.022 0.000 2.342 14 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 14 I C 0.149 176.311 176.117 0.076 0.000 1.010 14 I CA -0.730 60.602 61.300 0.053 0.000 1.308 14 I CB 1.461 39.491 38.000 0.050 0.000 1.400 14 I HN 0.223 nan 8.210 nan 0.000 0.488 15 V N 8.367 128.337 119.914 0.093 0.000 2.493 15 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 15 V C 0.989 177.202 176.094 0.199 0.000 1.016 15 V CA 0.435 62.778 62.300 0.072 0.000 1.097 15 V CB 0.219 31.961 31.823 -0.135 0.000 0.947 15 V HN 0.753 nan 8.190 nan 0.000 0.479 16 K N 2.202 122.704 120.400 0.169 0.000 2.493 16 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 16 K C 0.337 177.055 176.600 0.195 0.000 1.355 16 K CA 0.157 56.551 56.287 0.179 0.000 0.953 16 K CB 0.382 32.942 32.500 0.101 0.000 1.316 16 K HN 0.763 nan 8.250 nan 0.000 0.522 17 H N 0.855 119.975 119.070 0.082 0.000 2.504 17 H HA 0.450 5.006 4.556 -0.000 0.000 0.322 17 H C -1.252 174.083 175.328 0.011 0.000 1.055 17 H CA -0.452 55.631 56.048 0.058 0.000 1.231 17 H CB 0.847 30.636 29.762 0.045 0.000 1.417 17 H HN -0.310 nan 8.280 nan 0.000 0.472 18 V N 5.065 124.754 119.914 -0.375 0.000 2.540 18 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 18 V C -0.154 175.781 176.094 -0.264 0.000 1.035 18 V CA -0.826 61.325 62.300 -0.248 0.000 0.873 18 V CB 1.952 33.661 31.823 -0.189 0.000 0.992 18 V HN 0.883 nan 8.190 nan 0.000 0.428 19 T N 4.220 118.707 114.554 -0.111 0.000 2.770 19 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 19 T C -0.275 174.379 174.700 -0.077 0.000 0.997 19 T CA -0.265 61.796 62.100 -0.065 0.000 0.949 19 T CB 1.200 70.077 68.868 0.014 0.000 0.941 19 T HN 0.353 nan 8.240 nan 0.000 0.457 20 V N 5.840 125.703 119.914 -0.083 0.000 2.350 20 V HA 0.412 4.532 4.120 -0.000 0.000 0.276 20 V C 0.094 176.136 176.094 -0.086 0.000 1.028 20 V CA -0.720 61.531 62.300 -0.082 0.000 0.860 20 V CB 0.915 32.686 31.823 -0.088 0.000 0.990 20 V HN 0.802 nan 8.190 nan 0.000 0.453 21 I N 4.816 125.327 120.570 -0.098 0.000 2.307 21 I HA 0.694 4.864 4.170 -0.000 0.000 0.289 21 I C 0.685 176.748 176.117 -0.091 0.000 1.021 21 I CA -0.107 61.124 61.300 -0.114 0.000 1.224 21 I CB 1.232 39.121 38.000 -0.184 0.000 1.376 21 I HN 0.837 nan 8.210 nan 0.000 0.470 22 G N 3.631 112.384 108.800 -0.079 0.000 3.306 22 G HA2 0.001 3.961 3.960 -0.000 0.000 0.672 22 G HA3 0.001 3.961 3.960 -0.000 0.000 0.672 22 G C 0.013 174.876 174.900 -0.062 0.000 1.212 22 G CA -0.531 44.529 45.100 -0.066 0.000 1.150 22 G HN 0.942 nan 8.290 nan 0.000 0.509 23 G N 0.632 109.399 108.800 -0.055 0.000 3.678 23 G HA2 0.629 4.589 3.960 -0.000 0.000 0.287 23 G HA3 0.629 4.589 3.960 -0.000 0.000 0.287 23 G C 0.941 175.813 174.900 -0.047 0.000 1.280 23 G CA 0.913 45.982 45.100 -0.052 0.000 1.118 23 G HN 1.178 nan 8.290 nan 0.000 0.563 24 G N -0.129 108.641 108.800 -0.049 0.000 2.531 24 G HA2 0.334 4.294 3.960 -0.000 0.000 0.253 24 G HA3 0.334 4.294 3.960 -0.000 0.000 0.253 24 G C 1.132 176.004 174.900 -0.047 0.000 1.439 24 G CA -0.286 44.786 45.100 -0.046 0.000 1.056 24 G HN 0.214 nan 8.290 nan 0.000 0.555 25 L N -0.708 120.487 121.223 -0.046 0.000 2.021 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 25 L C 2.657 179.498 176.870 -0.049 0.000 1.074 25 L CA 2.177 56.989 54.840 -0.045 0.000 0.760 25 L CB -0.313 41.715 42.059 -0.051 0.000 0.889 25 L HN 0.357 nan 8.230 nan 0.000 0.433 26 M N -1.195 118.373 119.600 -0.053 0.000 2.191 26 M HA 0.097 4.577 4.480 -0.000 0.000 0.262 26 M C 2.352 178.585 176.300 -0.112 0.000 1.083 26 M CA 1.399 56.658 55.300 -0.068 0.000 1.154 26 M CB -2.145 30.430 32.600 -0.042 0.000 1.344 26 M HN 0.357 nan 8.290 nan 0.000 0.431 27 G N 0.556 109.300 108.800 -0.093 0.000 2.491 27 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 27 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 27 G C 1.667 176.499 174.900 -0.114 0.000 1.180 27 G CA 1.686 46.720 45.100 -0.109 0.000 0.774 27 G HN 0.531 nan 8.290 nan 0.000 0.562 28 A N 0.735 123.505 122.820 -0.082 0.000 1.948 28 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 28 A C 2.699 180.238 177.584 -0.075 0.000 1.177 28 A CA 2.307 54.304 52.037 -0.067 0.000 0.636 28 A CB -1.053 17.920 19.000 -0.046 0.000 0.815 28 A HN 0.623 nan 8.150 nan 0.000 0.449 29 G N -0.396 108.352 108.800 -0.088 0.000 2.403 29 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 29 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 29 G C 1.509 176.316 174.900 -0.155 0.000 1.154 29 G CA 0.960 46.008 45.100 -0.088 0.000 0.784 29 G HN 0.485 nan 8.290 nan 0.000 0.538 30 I N 1.306 121.721 120.570 -0.260 0.000 2.252 30 I HA -0.143 4.026 4.170 -0.000 0.000 0.245 30 I C 3.265 179.252 176.117 -0.216 0.000 1.102 30 I CA 0.923 61.980 61.300 -0.405 0.000 1.385 30 I CB -0.149 37.512 38.000 -0.565 0.000 1.064 30 I HN 0.234 nan 8.210 nan 0.000 0.414 31 A N 0.040 122.774 122.820 -0.144 0.000 1.902 31 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 31 A C 2.314 179.864 177.584 -0.057 0.000 1.181 31 A CA 1.836 53.822 52.037 -0.086 0.000 0.623 31 A CB -0.704 18.252 19.000 -0.073 0.000 0.818 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 Q N -0.212 119.557 119.800 -0.053 0.000 2.020 32 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 32 Q C 1.990 177.984 176.000 -0.010 0.000 0.982 32 Q CA 2.227 58.017 55.803 -0.021 0.000 0.838 32 Q CB -0.221 28.514 28.738 -0.005 0.000 0.899 32 Q HN 0.418 nan 8.270 nan 0.000 0.423 33 V N 1.022 120.921 119.914 -0.026 0.000 2.343 33 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 33 V C 2.389 178.483 176.094 0.000 0.000 1.051 33 V CA 1.723 64.018 62.300 -0.008 0.000 1.036 33 V CB -1.155 30.651 31.823 -0.028 0.000 0.654 33 V HN 0.509 nan 8.190 nan 0.000 0.451 34 A N 0.124 122.930 122.820 -0.025 0.000 1.902 34 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 34 A C 2.400 180.087 177.584 0.171 0.000 1.181 34 A CA 2.105 54.159 52.037 0.028 0.000 0.623 34 A CB -0.724 18.286 19.000 0.017 0.000 0.818 34 A HN 0.569 nan 8.150 nan 0.000 0.443 35 A N -0.428 122.432 122.820 0.066 0.000 1.929 35 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 35 A C 2.363 179.943 177.584 -0.007 0.000 1.176 35 A CA 1.631 53.689 52.037 0.035 0.000 0.628 35 A CB -0.772 18.221 19.000 -0.012 0.000 0.816 35 A HN 1.033 nan 8.150 nan 0.000 0.444 36 A N -0.271 122.539 122.820 -0.017 0.000 2.168 36 A HA 0.071 4.390 4.320 -0.000 0.000 0.215 36 A C 1.846 179.415 177.584 -0.025 0.000 1.152 36 A CA 1.749 53.739 52.037 -0.079 0.000 0.716 36 A CB -0.816 18.173 19.000 -0.018 0.000 0.794 36 A HN 0.680 nan 8.150 nan 0.000 0.465 37 T N -4.819 109.772 114.554 0.062 0.000 3.214 37 T HA 0.460 4.810 4.350 -0.000 0.000 0.264 37 T C 1.124 175.821 174.700 -0.005 0.000 1.012 37 T CA 0.772 62.920 62.100 0.080 0.000 0.901 37 T CB 0.050 69.017 68.868 0.165 0.000 1.070 37 T HN 1.494 nan 8.240 nan 0.000 0.561 38 G N 1.264 110.036 108.800 -0.047 0.000 2.176 38 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 38 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 38 G C -0.179 174.590 174.900 -0.218 0.000 0.979 38 G CA -0.110 44.901 45.100 -0.147 0.000 0.641 38 G HN 0.740 nan 8.290 nan 0.000 0.530 39 H N 0.551 119.638 119.070 0.028 0.000 2.505 39 H HA 0.600 5.156 4.556 -0.000 0.000 0.351 39 H C 0.495 175.819 175.328 -0.007 0.000 1.151 39 H CA 0.565 56.639 56.048 0.042 0.000 1.339 39 H CB 0.972 30.801 29.762 0.111 0.000 1.483 39 H HN 0.095 nan 8.280 nan 0.000 0.558 40 T N 2.778 117.381 114.554 0.081 0.000 2.780 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.294 40 T C -0.285 174.317 174.700 -0.164 0.000 0.949 40 T CA -0.566 61.538 62.100 0.008 0.000 1.074 40 T CB 0.263 69.196 68.868 0.108 0.000 0.910 40 T HN 0.194 nan 8.240 nan 0.000 0.501 41 V N 3.879 123.712 119.914 -0.136 0.000 2.735 41 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 41 V C -0.453 175.556 176.094 -0.141 0.000 1.061 41 V CA -0.803 61.381 62.300 -0.193 0.000 0.913 41 V CB 2.331 34.102 31.823 -0.087 0.000 1.005 41 V HN 0.656 nan 8.190 nan 0.000 0.428 42 V N 5.036 124.860 119.914 -0.150 0.000 2.376 42 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 42 V C -0.523 175.542 176.094 -0.050 0.000 1.015 42 V CA -0.503 61.773 62.300 -0.040 0.000 0.834 42 V CB 1.526 33.381 31.823 0.053 0.000 1.001 42 V HN 0.660 nan 8.190 nan 0.000 0.428 43 L N 6.973 128.171 121.223 -0.042 0.000 2.292 43 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 43 L C -0.386 176.459 176.870 -0.041 0.000 1.065 43 L CA 0.332 55.143 54.840 -0.049 0.000 0.806 43 L CB 1.561 43.593 42.059 -0.046 0.000 1.175 43 L HN 0.438 nan 8.230 nan 0.000 0.431 44 V N 4.832 124.715 119.914 -0.053 0.000 2.604 44 V HA 0.661 4.781 4.120 -0.000 0.000 0.305 44 V C -0.583 175.476 176.094 -0.058 0.000 1.043 44 V CA -0.627 61.641 62.300 -0.053 0.000 0.888 44 V CB 1.704 33.487 31.823 -0.067 0.000 0.995 44 V HN 0.844 nan 8.190 nan 0.000 0.429 45 D N 1.263 121.632 120.400 -0.050 0.000 2.639 45 D HA 0.249 4.889 4.640 -0.000 0.000 0.271 45 D C 0.448 176.722 176.300 -0.044 0.000 1.254 45 D CA -0.475 53.495 54.000 -0.050 0.000 0.810 45 D CB 2.295 43.069 40.800 -0.044 0.000 1.351 45 D HN 0.507 nan 8.370 nan 0.000 0.427 46 Q N -0.475 119.300 119.800 -0.042 0.000 2.135 46 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 46 Q C 0.316 176.299 176.000 -0.030 0.000 0.981 46 Q CA 1.143 56.924 55.803 -0.037 0.000 0.856 46 Q CB 0.071 28.788 28.738 -0.035 0.000 0.902 46 Q HN 0.291 nan 8.270 nan 0.000 0.425 47 T N -0.650 113.888 114.554 -0.027 0.000 2.906 47 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 47 T C 0.165 174.853 174.700 -0.021 0.000 1.075 47 T CA -0.704 61.383 62.100 -0.022 0.000 1.005 47 T CB 2.015 70.871 68.868 -0.020 0.000 1.136 47 T HN 0.072 nan 8.240 nan 0.000 0.498 48 E N 0.570 120.760 120.200 -0.017 0.000 2.268 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 48 E C 0.779 177.370 176.600 -0.015 0.000 0.995 48 E CA 0.916 57.307 56.400 -0.015 0.000 0.836 48 E CB 0.114 29.807 29.700 -0.012 0.000 0.763 48 E HN 0.464 nan 8.360 nan 0.000 0.491 49 D N 0.876 121.267 120.400 -0.015 0.000 2.103 49 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 49 D C 1.983 178.273 176.300 -0.016 0.000 0.978 49 D CA 0.722 54.714 54.000 -0.014 0.000 0.829 49 D CB -0.135 40.657 40.800 -0.013 0.000 0.981 49 D HN 0.134 nan 8.370 nan 0.000 0.464 50 I N 0.564 121.123 120.570 -0.019 0.000 2.163 50 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 50 I C 2.380 178.483 176.117 -0.022 0.000 1.085 50 I CA 0.805 62.092 61.300 -0.022 0.000 1.347 50 I CB -0.269 37.715 38.000 -0.026 0.000 1.044 50 I HN 0.008 nan 8.210 nan 0.000 0.408 51 L N 0.568 121.777 121.223 -0.023 0.000 2.012 51 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 51 L C 2.920 179.779 176.870 -0.018 0.000 1.073 51 L CA 1.468 56.294 54.840 -0.022 0.000 0.748 51 L CB -0.782 41.264 42.059 -0.022 0.000 0.891 51 L HN 0.261 nan 8.230 nan 0.000 0.431 52 A N 0.130 122.941 122.820 -0.015 0.000 1.883 52 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 52 A C 2.405 179.982 177.584 -0.011 0.000 1.186 52 A CA 2.241 54.271 52.037 -0.012 0.000 0.624 52 A CB -0.555 18.438 19.000 -0.010 0.000 0.822 52 A HN 0.361 nan 8.150 nan 0.000 0.444 53 K N -0.336 120.057 120.400 -0.013 0.000 2.057 53 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 53 K C 2.181 178.773 176.600 -0.013 0.000 1.049 53 K CA 1.656 57.935 56.287 -0.012 0.000 0.931 53 K CB -0.179 32.313 32.500 -0.014 0.000 0.714 53 K HN 0.449 nan 8.250 nan 0.000 0.440 54 S N 0.816 116.505 115.700 -0.018 0.000 2.368 54 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 54 S C 1.791 176.381 174.600 -0.017 0.000 1.029 54 S CA 1.163 59.351 58.200 -0.020 0.000 0.988 54 S CB -0.120 63.064 63.200 -0.027 0.000 0.838 54 S HN 0.340 nan 8.310 nan 0.000 0.462 55 K N 1.479 121.870 120.400 -0.015 0.000 2.097 55 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 55 K C 2.202 178.799 176.600 -0.006 0.000 1.050 55 K CA 1.051 57.330 56.287 -0.012 0.000 0.938 55 K CB -0.077 32.416 32.500 -0.012 0.000 0.718 55 K HN 0.179 nan 8.250 nan 0.000 0.442 56 K N -0.221 120.176 120.400 -0.005 0.000 2.097 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 56 K C 1.945 178.546 176.600 0.003 0.000 1.049 56 K CA 1.600 57.886 56.287 -0.001 0.000 0.933 56 K CB -0.240 32.259 32.500 -0.002 0.000 0.717 56 K HN 0.280 nan 8.250 nan 0.000 0.442 57 G N 1.187 109.986 108.800 -0.001 0.000 2.408 57 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 57 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 57 G C 1.474 176.379 174.900 0.008 0.000 1.150 57 G CA 0.655 45.756 45.100 0.002 0.000 0.776 57 G HN 0.251 nan 8.290 nan 0.000 0.542 58 I N 0.382 120.955 120.570 0.004 0.000 2.252 58 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 58 I C 2.613 178.745 176.117 0.025 0.000 1.102 58 I CA 1.383 62.689 61.300 0.010 0.000 1.385 58 I CB -0.202 37.798 38.000 -0.001 0.000 1.064 58 I HN 0.314 nan 8.210 nan 0.000 0.414 59 E N 1.551 121.764 120.200 0.021 0.000 2.017 59 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 59 E C 2.014 178.637 176.600 0.038 0.000 0.997 59 E CA 1.584 58.002 56.400 0.029 0.000 0.804 59 E CB -0.021 29.690 29.700 0.018 0.000 0.757 59 E HN 0.441 nan 8.360 nan 0.000 0.448 60 E N 0.131 120.348 120.200 0.028 0.000 2.114 60 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 60 E C 2.182 178.805 176.600 0.039 0.000 1.008 60 E CA 1.357 57.775 56.400 0.029 0.000 0.810 60 E CB -0.212 29.501 29.700 0.021 0.000 0.739 60 E HN 0.169 nan 8.360 nan 0.000 0.456 61 S N 0.289 116.014 115.700 0.041 0.000 2.383 61 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 61 S C 1.981 176.626 174.600 0.075 0.000 1.026 61 S CA 0.658 58.889 58.200 0.051 0.000 0.981 61 S CB -0.080 63.147 63.200 0.046 0.000 0.818 61 S HN 0.150 nan 8.310 nan 0.000 0.472 62 L N 0.753 122.032 121.223 0.094 0.000 2.027 62 L HA 0.010 4.349 4.340 -0.000 0.000 0.206 62 L C 2.926 179.878 176.870 0.137 0.000 1.074 62 L CA 1.244 56.178 54.840 0.158 0.000 0.745 62 L CB -0.468 41.698 42.059 0.178 0.000 0.898 62 L HN 0.233 nan 8.230 nan 0.000 0.433 63 R N 0.125 120.682 120.500 0.094 0.000 2.120 63 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 63 R C 2.293 178.623 176.300 0.050 0.000 1.123 63 R CA 1.302 57.443 56.100 0.068 0.000 0.975 63 R CB -0.265 30.064 30.300 0.048 0.000 0.866 63 R HN 0.296 nan 8.270 nan 0.000 0.446 64 K N 0.833 121.261 120.400 0.048 0.000 2.057 64 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 64 K C 1.857 178.474 176.600 0.028 0.000 1.050 64 K CA 1.142 57.450 56.287 0.035 0.000 0.935 64 K CB 0.179 32.700 32.500 0.036 0.000 0.715 64 K HN -0.009 nan 8.250 nan 0.000 0.439 65 V N 1.142 121.078 119.914 0.037 0.000 2.453 65 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 65 V C 2.389 178.460 176.094 -0.038 0.000 1.048 65 V CA 1.792 64.098 62.300 0.010 0.000 1.049 65 V CB -0.476 31.374 31.823 0.045 0.000 0.672 65 V HN 0.454 nan 8.190 nan 0.000 0.457 66 A N -0.303 122.505 122.820 -0.020 0.000 1.898 66 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 66 A C 2.105 179.728 177.584 0.065 0.000 1.181 66 A CA 1.218 53.251 52.037 -0.007 0.000 0.620 66 A CB -0.346 18.654 19.000 0.001 0.000 0.819 66 A HN 0.366 nan 8.150 nan 0.000 0.442 67 K N 0.145 120.567 120.400 0.037 0.000 2.574 67 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 67 K C 1.036 177.646 176.600 0.018 0.000 1.035 67 K CA 0.933 57.242 56.287 0.036 0.000 0.982 67 K CB -0.059 32.456 32.500 0.025 0.000 0.795 67 K HN 0.592 nan 8.250 nan 0.000 0.491 68 K N -0.491 119.907 120.400 -0.003 0.000 2.436 68 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 68 K C 1.850 178.399 176.600 -0.085 0.000 1.174 68 K CA 0.014 56.281 56.287 -0.033 0.000 0.951 68 K CB 0.569 33.052 32.500 -0.029 0.000 1.040 68 K HN -0.083 nan 8.250 nan 0.000 0.536 69 K N 0.440 120.760 120.400 -0.134 0.000 2.128 69 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 69 K C 0.152 176.467 176.600 -0.476 0.000 1.050 69 K CA 0.825 56.912 56.287 -0.334 0.000 0.966 69 K CB 0.299 32.510 32.500 -0.482 0.000 0.759 69 K HN -0.056 nan 8.250 nan 0.000 0.454 70 F N 0.680 120.544 119.950 -0.142 0.000 2.983 70 F HA 0.358 4.885 4.527 0.000 0.000 0.307 70 F C 1.107 176.870 175.800 -0.061 0.000 1.218 70 F CA -0.452 57.491 58.000 -0.095 0.000 1.323 70 F CB 0.608 39.549 39.000 -0.098 0.000 0.989 70 F HN 0.041 nan 8.300 nan 0.000 0.509 71 A N -0.356 122.486 122.820 0.038 0.000 2.019 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 71 A C 1.938 179.544 177.584 0.036 0.000 1.164 71 A CA 1.432 53.486 52.037 0.029 0.000 0.644 71 A CB -0.194 18.803 19.000 -0.005 0.000 0.805 71 A HN 0.242 nan 8.150 nan 0.000 0.449 72 E N 0.061 120.282 120.200 0.035 0.000 2.445 72 E HA 0.067 4.417 4.350 -0.000 0.000 0.189 72 E C -0.215 176.425 176.600 0.067 0.000 1.069 72 E CA 0.077 56.499 56.400 0.036 0.000 0.871 72 E CB -0.184 29.525 29.700 0.014 0.000 0.991 72 E HN 0.546 nan 8.360 nan 0.000 0.481 73 N N 0.258 119.019 118.700 0.102 0.000 3.547 73 N HA 0.014 4.754 4.740 -0.000 0.000 0.203 73 N C -2.402 173.162 175.510 0.090 0.000 1.410 73 N CA -0.619 52.491 53.050 0.101 0.000 0.811 73 N CB 1.217 39.786 38.487 0.137 0.000 1.665 73 N HN -0.224 nan 8.380 nan 0.000 0.686 74 P HA -0.196 nan 4.420 nan 0.000 0.215 74 P C 1.264 178.552 177.300 -0.020 0.000 1.153 74 P CA 1.109 64.221 63.100 0.020 0.000 0.853 74 P CB 0.624 32.334 31.700 0.016 0.000 0.788 75 K N 0.374 120.764 120.400 -0.017 0.000 2.063 75 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 75 K C 2.146 178.689 176.600 -0.095 0.000 1.048 75 K CA 1.566 57.830 56.287 -0.039 0.000 0.928 75 K CB -0.525 31.964 32.500 -0.018 0.000 0.713 75 K HN -0.025 nan 8.250 nan 0.000 0.442 76 A N 0.601 123.352 122.820 -0.116 0.000 1.969 76 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 76 A C 2.290 179.440 177.584 -0.724 0.000 1.169 76 A CA 1.637 53.503 52.037 -0.286 0.000 0.635 76 A CB -0.858 18.094 19.000 -0.080 0.000 0.810 76 A HN 0.553 nan 8.150 nan 0.000 0.445 77 G N -0.066 108.416 108.800 -0.530 0.000 2.402 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 77 G C 1.110 175.877 174.900 -0.221 0.000 1.162 77 G CA 1.096 45.897 45.100 -0.499 0.000 0.777 77 G HN 0.445 nan 8.290 nan 0.000 0.539 78 D N 0.917 121.242 120.400 -0.125 0.000 2.117 78 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 78 D C 2.431 178.703 176.300 -0.047 0.000 0.987 78 D CA 0.998 54.967 54.000 -0.051 0.000 0.829 78 D CB -0.265 40.512 40.800 -0.037 0.000 0.961 78 D HN 0.476 nan 8.370 nan 0.000 0.460 79 E N -0.040 120.107 120.200 -0.089 0.000 2.051 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 79 E C 2.032 178.605 176.600 -0.045 0.000 0.991 79 E CA 0.518 56.877 56.400 -0.069 0.000 0.799 79 E CB -0.313 29.337 29.700 -0.083 0.000 0.748 79 E HN 0.251 nan 8.360 nan 0.000 0.449 80 F N 1.878 121.669 119.950 -0.264 0.000 2.091 80 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 80 F C 2.152 177.896 175.800 -0.093 0.000 1.103 80 F CA 1.332 59.214 58.000 -0.197 0.000 1.228 80 F CB -0.390 38.406 39.000 -0.339 0.000 0.984 80 F HN -0.217 nan 8.300 nan 0.000 0.477 81 V N 0.666 120.728 119.914 0.247 0.000 2.295 81 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 81 V C 2.813 178.904 176.094 -0.005 0.000 1.049 81 V CA 2.519 64.906 62.300 0.145 0.000 1.024 81 V CB -1.795 30.111 31.823 0.138 0.000 0.648 81 V HN 0.544 nan 8.190 nan 0.000 0.447 82 E N 0.412 120.603 120.200 -0.015 0.000 2.085 82 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 82 E C 2.240 178.804 176.600 -0.060 0.000 0.994 82 E CA 1.995 58.376 56.400 -0.032 0.000 0.801 82 E CB -0.573 29.110 29.700 -0.028 0.000 0.743 82 E HN 0.690 nan 8.360 nan 0.000 0.453 83 K N -0.491 119.852 120.400 -0.095 0.000 2.097 83 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 83 K C 2.467 178.986 176.600 -0.135 0.000 1.050 83 K CA 1.657 57.877 56.287 -0.111 0.000 0.938 83 K CB -0.274 32.145 32.500 -0.134 0.000 0.718 83 K HN 0.398 nan 8.250 nan 0.000 0.442 84 T N 1.756 116.190 114.554 -0.200 0.000 2.737 84 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 84 T C 1.675 176.319 174.700 -0.093 0.000 1.038 84 T CA 1.067 63.057 62.100 -0.184 0.000 1.144 84 T CB -0.171 68.540 68.868 -0.260 0.000 0.866 84 T HN 0.112 nan 8.240 nan 0.000 0.434 85 L N 1.927 123.109 121.223 -0.068 0.000 2.131 85 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 85 L C 2.552 179.404 176.870 -0.031 0.000 1.092 85 L CA 1.699 56.518 54.840 -0.035 0.000 0.759 85 L CB -0.690 41.358 42.059 -0.019 0.000 0.903 85 L HN 0.340 nan 8.230 nan 0.000 0.435 86 S N -2.672 113.006 115.700 -0.037 0.000 2.481 86 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 86 S C 1.564 176.151 174.600 -0.021 0.000 0.996 86 S CA 0.835 59.020 58.200 -0.026 0.000 0.942 86 S CB -1.065 62.118 63.200 -0.027 0.000 0.768 86 S HN 0.598 nan 8.310 nan 0.000 0.520 87 T N -0.257 114.280 114.554 -0.029 0.000 3.278 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.251 87 T C 0.190 174.880 174.700 -0.016 0.000 1.039 87 T CA -0.455 61.634 62.100 -0.018 0.000 0.935 87 T CB -0.761 68.093 68.868 -0.024 0.000 1.034 87 T HN 0.431 nan 8.240 nan 0.000 0.575 88 I N 2.049 122.609 120.570 -0.018 0.000 2.464 88 I HA 0.571 4.741 4.170 -0.000 0.000 0.277 88 I C 0.500 176.609 176.117 -0.012 0.000 1.040 88 I CA -1.054 60.233 61.300 -0.021 0.000 1.153 88 I CB 1.069 39.054 38.000 -0.025 0.000 1.274 88 I HN 0.241 nan 8.210 nan 0.000 0.469 89 A N 4.388 127.207 122.820 -0.002 0.000 2.246 89 A HA 0.869 5.188 4.320 -0.000 0.000 0.291 89 A C 0.176 177.760 177.584 -0.001 0.000 1.103 89 A CA -0.250 51.792 52.037 0.008 0.000 0.844 89 A CB 0.747 19.767 19.000 0.032 0.000 1.136 89 A HN 0.631 nan 8.150 nan 0.000 0.500 90 T N -1.872 112.682 114.554 0.000 0.000 2.912 90 T HA 0.734 5.084 4.350 -0.000 0.000 0.299 90 T C -0.627 174.070 174.700 -0.004 0.000 1.052 90 T CA -0.514 61.582 62.100 -0.008 0.000 0.996 90 T CB 1.386 70.247 68.868 -0.013 0.000 1.070 90 T HN 0.690 nan 8.240 nan 0.000 0.465 91 S N 0.662 116.357 115.700 -0.009 0.000 2.546 91 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 91 S C 1.062 175.650 174.600 -0.020 0.000 1.121 91 S CA -0.615 57.579 58.200 -0.009 0.000 0.887 91 S CB 2.010 65.210 63.200 0.000 0.000 1.094 91 S HN 1.009 nan 8.310 nan 0.000 0.474 92 T N -2.244 112.297 114.554 -0.021 0.000 3.065 92 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 92 T C -0.043 174.637 174.700 -0.034 0.000 1.099 92 T CA 0.412 62.495 62.100 -0.028 0.000 1.063 92 T CB -0.119 68.734 68.868 -0.024 0.000 0.948 92 T HN 0.451 nan 8.240 nan 0.000 0.506 93 D N 0.443 120.824 120.400 -0.030 0.000 2.469 93 D HA 0.641 5.281 4.640 -0.000 0.000 0.251 93 D C 0.947 177.226 176.300 -0.035 0.000 1.173 93 D CA -0.453 53.526 54.000 -0.036 0.000 0.882 93 D CB 1.535 42.319 40.800 -0.028 0.000 1.129 93 D HN 0.059 nan 8.370 nan 0.000 0.549 94 A N 3.486 126.272 122.820 -0.057 0.000 1.978 94 A HA -0.042 4.277 4.320 -0.000 0.000 0.220 94 A C 2.078 179.643 177.584 -0.031 0.000 1.170 94 A CA 1.838 53.841 52.037 -0.057 0.000 0.636 94 A CB -0.461 18.469 19.000 -0.117 0.000 0.810 94 A HN 0.636 nan 8.150 nan 0.000 0.448 95 A N 0.407 123.206 122.820 -0.035 0.000 2.024 95 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 95 A C 2.363 179.951 177.584 0.006 0.000 1.164 95 A CA 2.159 54.190 52.037 -0.010 0.000 0.643 95 A CB -0.859 18.131 19.000 -0.017 0.000 0.806 95 A HN 1.058 nan 8.150 nan 0.000 0.451 96 S N -0.814 114.887 115.700 0.001 0.000 2.522 96 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 96 S C 1.263 175.878 174.600 0.025 0.000 0.986 96 S CA 1.064 59.268 58.200 0.007 0.000 0.929 96 S CB -0.282 62.919 63.200 0.000 0.000 0.769 96 S HN 1.179 nan 8.310 nan 0.000 0.529 97 V N -1.367 118.569 119.914 0.038 0.000 3.485 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 97 V C 1.734 177.869 176.094 0.068 0.000 1.495 97 V CA 0.287 62.618 62.300 0.052 0.000 1.018 97 V CB -0.164 31.707 31.823 0.079 0.000 0.818 97 V HN 0.379 nan 8.190 nan 0.000 0.436 98 V N -1.720 118.246 119.914 0.086 0.000 2.970 98 V HA -0.084 4.036 4.120 -0.000 0.000 0.260 98 V C 2.411 178.579 176.094 0.124 0.000 1.100 98 V CA 2.294 64.661 62.300 0.112 0.000 1.122 98 V CB -1.684 30.219 31.823 0.132 0.000 0.721 98 V HN 0.660 nan 8.190 nan 0.000 0.483 99 H N 2.292 121.373 119.070 0.017 0.000 2.543 99 H HA 0.007 4.563 4.556 -0.000 0.000 0.286 99 H C 1.880 177.204 175.328 -0.007 0.000 1.037 99 H CA 1.348 57.402 56.048 0.010 0.000 1.250 99 H CB -0.021 29.746 29.762 0.008 0.000 1.373 99 H HN 0.760 nan 8.280 nan 0.000 0.580 100 S N -2.124 113.555 115.700 -0.035 0.000 2.855 100 S HA 0.166 4.636 4.470 -0.000 0.000 0.249 100 S C 0.460 174.958 174.600 -0.170 0.000 1.033 100 S CA -0.364 57.763 58.200 -0.122 0.000 1.038 100 S CB 0.286 63.402 63.200 -0.141 0.000 0.960 100 S HN 0.177 nan 8.310 nan 0.000 0.548 101 T N 0.896 115.422 114.554 -0.047 0.000 2.943 101 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 101 T C 0.042 174.794 174.700 0.087 0.000 1.015 101 T CA -0.412 61.779 62.100 0.151 0.000 1.042 101 T CB 1.181 70.233 68.868 0.307 0.000 1.055 101 T HN 0.104 nan 8.240 nan 0.000 0.500 102 D N 1.190 121.681 120.400 0.152 0.000 2.338 102 D HA 0.191 4.831 4.640 -0.000 0.000 0.208 102 D C 0.037 176.318 176.300 -0.032 0.000 0.997 102 D CA 0.325 54.376 54.000 0.085 0.000 0.880 102 D CB 0.533 41.417 40.800 0.141 0.000 0.980 102 D HN 0.246 nan 8.370 nan 0.000 0.509 103 L N 0.488 121.687 121.223 -0.040 0.000 2.513 103 L HA 0.358 4.698 4.340 -0.000 0.000 0.261 103 L C -1.749 175.106 176.870 -0.024 0.000 0.945 103 L CA -0.740 54.048 54.840 -0.087 0.000 0.848 103 L CB 2.447 44.314 42.059 -0.320 0.000 1.334 103 L HN -0.348 nan 8.230 nan 0.000 0.407 104 V N 5.045 125.001 119.914 0.071 0.000 2.417 104 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 104 V C -0.582 175.530 176.094 0.030 0.000 1.024 104 V CA -0.608 61.715 62.300 0.037 0.000 0.861 104 V CB 1.782 33.606 31.823 0.002 0.000 0.985 104 V HN 0.534 nan 8.190 nan 0.000 0.436 105 V N 4.493 124.408 119.914 0.002 0.000 2.378 105 V HA 0.426 4.546 4.120 -0.000 0.000 0.288 105 V C -0.016 176.099 176.094 0.034 0.000 1.016 105 V CA -0.560 61.774 62.300 0.056 0.000 0.840 105 V CB 1.655 33.523 31.823 0.075 0.000 0.994 105 V HN 0.881 nan 8.190 nan 0.000 0.431 106 E N 4.479 124.744 120.200 0.108 0.000 2.156 106 E HA 0.655 5.004 4.350 -0.000 0.000 0.279 106 E C -0.492 176.159 176.600 0.086 0.000 0.965 106 E CA -0.559 55.877 56.400 0.059 0.000 0.789 106 E CB 1.925 31.681 29.700 0.095 0.000 1.098 106 E HN 0.720 nan 8.360 nan 0.000 0.397 107 A N 6.677 129.509 122.820 0.020 0.000 3.365 107 A HA 0.323 4.643 4.320 -0.000 0.000 0.258 107 A C 0.026 177.605 177.584 -0.009 0.000 0.964 107 A CA -0.568 51.483 52.037 0.024 0.000 0.988 107 A CB -0.595 18.403 19.000 -0.005 0.000 1.193 107 A HN 0.618 nan 8.150 nan 0.000 0.508 108 I N -2.934 117.632 120.570 -0.007 0.000 3.775 108 I HA 0.706 4.876 4.170 -0.000 0.000 0.272 108 I C 0.268 176.371 176.117 -0.022 0.000 1.292 108 I CA -1.291 59.991 61.300 -0.030 0.000 1.050 108 I CB 0.597 38.566 38.000 -0.051 0.000 1.422 108 I HN -0.116 nan 8.210 nan 0.000 0.561 109 V N 1.560 121.451 119.914 -0.038 0.000 2.872 109 V HA -0.140 3.980 4.120 -0.000 0.000 0.302 109 V C 0.641 176.715 176.094 -0.033 0.000 1.166 109 V CA 0.545 62.812 62.300 -0.055 0.000 1.298 109 V CB -0.371 31.419 31.823 -0.055 0.000 0.894 109 V HN 0.751 nan 8.190 nan 0.000 0.509 110 E N 4.671 124.824 120.200 -0.079 0.000 1.972 110 E HA 0.102 4.452 4.350 -0.000 0.000 0.292 110 E C -0.136 176.485 176.600 0.036 0.000 1.193 110 E CA 0.165 56.551 56.400 -0.023 0.000 1.228 110 E CB -0.332 29.305 29.700 -0.104 0.000 1.167 110 E HN 0.610 nan 8.360 nan 0.000 0.479 111 N N 3.953 122.688 118.700 0.059 0.000 2.500 111 N HA 0.037 4.777 4.740 -0.000 0.000 0.291 111 N C 0.280 175.840 175.510 0.084 0.000 1.092 111 N CA -0.381 52.717 53.050 0.081 0.000 0.890 111 N CB 1.146 39.657 38.487 0.039 0.000 1.466 111 N HN 0.328 nan 8.380 nan 0.000 0.507 112 L N 5.645 126.922 121.223 0.090 0.000 1.990 112 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 112 L C 2.014 178.926 176.870 0.070 0.000 1.072 112 L CA 2.059 56.947 54.840 0.080 0.000 0.755 112 L CB -0.363 41.731 42.059 0.059 0.000 0.889 112 L HN 0.603 nan 8.230 nan 0.000 0.432 113 K N -1.208 119.223 120.400 0.053 0.000 2.032 113 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 113 K C 1.919 178.546 176.600 0.045 0.000 1.048 113 K CA 1.752 58.065 56.287 0.043 0.000 0.927 113 K CB -0.514 32.004 32.500 0.031 0.000 0.712 113 K HN 0.285 nan 8.250 nan 0.000 0.441 114 V N 1.827 121.764 119.914 0.039 0.000 2.295 114 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 114 V C 2.101 178.216 176.094 0.036 0.000 1.049 114 V CA 1.775 64.090 62.300 0.024 0.000 1.024 114 V CB -0.416 31.413 31.823 0.010 0.000 0.648 114 V HN 0.297 nan 8.190 nan 0.000 0.447 115 K N 0.130 120.577 120.400 0.078 0.000 2.057 115 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 115 K C 2.065 178.801 176.600 0.226 0.000 1.049 115 K CA 1.680 58.056 56.287 0.150 0.000 0.931 115 K CB -0.287 32.353 32.500 0.233 0.000 0.714 115 K HN 0.414 nan 8.250 nan 0.000 0.440 116 N N 1.010 119.813 118.700 0.171 0.000 2.142 116 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 116 N C 1.631 177.221 175.510 0.132 0.000 1.023 116 N CA 1.038 54.187 53.050 0.165 0.000 0.852 116 N CB -0.138 38.402 38.487 0.088 0.000 0.998 116 N HN 0.314 nan 8.380 nan 0.000 0.424 117 E N 0.372 120.616 120.200 0.075 0.000 2.077 117 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 117 E C 1.889 178.502 176.600 0.021 0.000 0.989 117 E CA 0.679 57.105 56.400 0.042 0.000 0.800 117 E CB -0.096 29.615 29.700 0.017 0.000 0.746 117 E HN 0.153 nan 8.360 nan 0.000 0.452 118 L N 0.290 121.500 121.223 -0.021 0.000 1.955 118 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 118 L C 2.125 178.893 176.870 -0.169 0.000 1.072 118 L CA 1.920 56.668 54.840 -0.154 0.000 0.755 118 L CB -0.823 41.056 42.059 -0.300 0.000 0.888 118 L HN 0.158 nan 8.230 nan 0.000 0.432 119 F N 0.127 120.072 119.950 -0.008 0.000 2.234 119 F HA -0.138 4.389 4.527 0.000 0.000 0.299 119 F C 2.549 178.419 175.800 0.118 0.000 1.087 119 F CA 1.667 59.677 58.000 0.016 0.000 1.340 119 F CB -0.599 38.508 39.000 0.178 0.000 1.031 119 F HN 0.161 nan 8.300 nan 0.000 0.500 120 K N 0.596 121.150 120.400 0.255 0.000 2.057 120 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 120 K C 2.422 179.113 176.600 0.152 0.000 1.049 120 K CA 1.467 57.866 56.287 0.186 0.000 0.931 120 K CB -0.090 32.479 32.500 0.115 0.000 0.714 120 K HN 0.156 nan 8.250 nan 0.000 0.440 121 R N 0.640 121.196 120.500 0.095 0.000 2.062 121 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 121 R C 2.356 178.707 176.300 0.085 0.000 1.128 121 R CA 1.185 57.322 56.100 0.062 0.000 0.960 121 R CB -0.265 30.043 30.300 0.013 0.000 0.855 121 R HN 0.192 nan 8.270 nan 0.000 0.432 122 L N 0.963 122.220 121.223 0.057 0.000 2.127 122 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 122 L C 2.123 179.197 176.870 0.341 0.000 1.089 122 L CA 1.397 56.288 54.840 0.086 0.000 0.757 122 L CB -0.669 41.285 42.059 -0.175 0.000 0.899 122 L HN 0.321 nan 8.230 nan 0.000 0.434 123 D N 0.709 121.384 120.400 0.459 0.000 2.203 123 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 123 D C 2.041 178.489 176.300 0.247 0.000 0.997 123 D CA 1.431 55.715 54.000 0.474 0.000 0.863 123 D CB 0.127 41.153 40.800 0.377 0.000 0.928 123 D HN 0.269 nan 8.370 nan 0.000 0.458 124 K N -0.843 119.666 120.400 0.181 0.000 2.228 124 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 124 K C 2.001 178.663 176.600 0.103 0.000 1.051 124 K CA 0.590 56.944 56.287 0.112 0.000 0.960 124 K CB 0.237 32.782 32.500 0.075 0.000 0.743 124 K HN -0.022 nan 8.250 nan 0.000 0.458 125 R N 0.709 121.287 120.500 0.129 0.000 2.156 125 R HA 0.196 4.536 4.340 -0.000 0.000 0.207 125 R C 0.472 176.930 176.300 0.263 0.000 1.040 125 R CA 0.371 56.541 56.100 0.117 0.000 1.013 125 R CB -0.207 30.142 30.300 0.081 0.000 0.931 125 R HN 0.072 nan 8.270 nan 0.000 0.465 126 A N 1.350 124.327 122.820 0.262 0.000 2.498 126 A HA 0.517 4.837 4.320 -0.000 0.000 0.239 126 A C 0.355 178.007 177.584 0.112 0.000 1.068 126 A CA 0.041 52.213 52.037 0.224 0.000 0.766 126 A CB -0.107 19.086 19.000 0.322 0.000 1.003 126 A HN 0.391 nan 8.150 nan 0.000 0.497 127 A N 1.646 124.436 122.820 -0.049 0.000 2.492 127 A HA 0.230 4.550 4.320 -0.000 0.000 0.236 127 A C 1.014 178.510 177.584 -0.147 0.000 1.078 127 A CA 0.549 52.484 52.037 -0.170 0.000 0.773 127 A CB -0.136 18.716 19.000 -0.246 0.000 1.023 127 A HN 0.943 nan 8.150 nan 0.000 0.504 128 E N 0.166 120.335 120.200 -0.051 0.000 2.118 128 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 128 E C 1.437 177.999 176.600 -0.062 0.000 0.992 128 E CA 1.661 58.040 56.400 -0.035 0.000 0.804 128 E CB -0.227 29.485 29.700 0.021 0.000 0.741 128 E HN 0.905 nan 8.360 nan 0.000 0.458 129 H N -0.291 118.736 119.070 -0.070 0.000 2.551 129 H HA 0.115 4.671 4.556 -0.000 0.000 0.266 129 H C 0.152 175.434 175.328 -0.077 0.000 0.977 129 H CA 0.398 56.406 56.048 -0.066 0.000 1.163 129 H CB -0.377 29.355 29.762 -0.050 0.000 1.381 129 H HN -0.193 nan 8.280 nan 0.000 0.581 130 T N 3.101 117.270 114.554 -0.642 0.000 2.902 130 T HA 0.206 4.555 4.350 -0.000 0.000 0.301 130 T C 0.708 175.225 174.700 -0.305 0.000 1.012 130 T CA 0.040 61.870 62.100 -0.449 0.000 1.151 130 T CB 0.788 69.488 68.868 -0.281 0.000 0.946 130 T HN 0.213 nan 8.240 nan 0.000 0.542 131 I N 3.529 124.004 120.570 -0.158 0.000 2.428 131 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 131 I C -0.457 175.702 176.117 0.070 0.000 0.985 131 I CA -0.713 60.514 61.300 -0.121 0.000 1.260 131 I CB 0.967 38.919 38.000 -0.081 0.000 1.389 131 I HN 0.404 nan 8.210 nan 0.000 0.484 132 F N 4.042 123.849 119.950 -0.238 0.000 2.458 132 F HA 0.721 5.247 4.527 -0.000 0.000 0.336 132 F C 0.343 175.657 175.800 -0.811 0.000 1.114 132 F CA -1.416 56.344 58.000 -0.400 0.000 0.987 132 F CB 1.655 40.354 39.000 -0.502 0.000 1.130 132 F HN 0.376 nan 8.300 nan 0.000 0.458 133 A N 1.677 124.300 122.820 -0.328 0.000 2.486 133 A HA 0.663 4.983 4.320 -0.000 0.000 0.300 133 A C -0.959 176.581 177.584 -0.074 0.000 1.048 133 A CA -0.676 51.170 52.037 -0.319 0.000 0.696 133 A CB 1.892 20.850 19.000 -0.070 0.000 1.278 133 A HN 0.597 nan 8.150 nan 0.000 0.405 134 S N 0.348 116.041 115.700 -0.012 0.000 2.472 134 S HA 0.398 4.868 4.470 -0.000 0.000 0.303 134 S C 0.323 175.055 174.600 0.220 0.000 1.099 134 S CA -0.492 57.833 58.200 0.208 0.000 1.077 134 S CB 1.026 64.408 63.200 0.305 0.000 1.031 134 S HN 0.788 nan 8.310 nan 0.000 0.487 135 N N 2.901 121.752 118.700 0.251 0.000 2.314 135 N HA 0.064 4.804 4.740 -0.000 0.000 0.200 135 N C 0.287 175.984 175.510 0.312 0.000 1.135 135 N CA 0.038 53.273 53.050 0.309 0.000 0.835 135 N CB 0.226 38.883 38.487 0.283 0.000 0.989 135 N HN 0.571 nan 8.380 nan 0.000 0.478 136 T N -0.979 113.728 114.554 0.255 0.000 2.908 136 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 136 T C 1.039 175.825 174.700 0.142 0.000 1.019 136 T CA 0.250 62.471 62.100 0.202 0.000 1.152 136 T CB 0.495 69.480 68.868 0.194 0.000 0.966 136 T HN 0.218 nan 8.240 nan 0.000 0.540 137 S N 2.448 118.186 115.700 0.063 0.000 2.458 137 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 137 S C 1.972 176.441 174.600 -0.218 0.000 1.019 137 S CA 0.662 58.796 58.200 -0.110 0.000 0.937 137 S CB 0.201 63.454 63.200 0.088 0.000 0.788 137 S HN 0.911 nan 8.310 nan 0.000 0.511 138 S N -0.007 115.642 115.700 -0.085 0.000 2.632 138 S HA 0.415 4.885 4.470 -0.000 0.000 0.237 138 S C 0.220 174.783 174.600 -0.062 0.000 1.037 138 S CA -0.501 57.631 58.200 -0.113 0.000 1.009 138 S CB -0.087 63.044 63.200 -0.114 0.000 0.974 138 S HN 0.200 nan 8.310 nan 0.000 0.544 139 L N 1.701 122.928 121.223 0.007 0.000 2.375 139 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 139 L C 0.116 177.028 176.870 0.070 0.000 1.058 139 L CA -0.914 53.953 54.840 0.044 0.000 0.803 139 L CB 0.847 42.960 42.059 0.090 0.000 1.212 139 L HN 0.115 nan 8.230 nan 0.000 0.451 140 Q N 1.438 121.275 119.800 0.062 0.000 2.296 140 Q HA 0.130 4.470 4.340 -0.000 0.000 0.263 140 Q C 0.834 176.893 176.000 0.097 0.000 1.026 140 Q CA -0.431 55.422 55.803 0.083 0.000 0.912 140 Q CB 1.336 30.098 28.738 0.040 0.000 1.198 140 Q HN 0.478 nan 8.270 nan 0.000 0.407 141 I N 2.033 122.705 120.570 0.170 0.000 2.194 141 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 141 I C 1.930 178.036 176.117 -0.018 0.000 1.093 141 I CA 1.588 62.981 61.300 0.156 0.000 1.355 141 I CB -1.371 36.757 38.000 0.213 0.000 1.046 141 I HN 0.657 nan 8.210 nan 0.000 0.413 142 T N 0.853 115.403 114.554 -0.007 0.000 2.699 142 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 142 T C 2.156 176.779 174.700 -0.128 0.000 1.036 142 T CA 1.948 64.005 62.100 -0.072 0.000 1.147 142 T CB -0.242 68.611 68.868 -0.025 0.000 0.862 142 T HN 0.324 nan 8.240 nan 0.000 0.446 143 S N 1.067 116.719 115.700 -0.081 0.000 2.368 143 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 143 S C 2.065 176.580 174.600 -0.141 0.000 1.030 143 S CA 0.955 59.107 58.200 -0.080 0.000 0.999 143 S CB -0.393 62.790 63.200 -0.028 0.000 0.844 143 S HN 0.461 nan 8.310 nan 0.000 0.459 144 I N 1.746 122.207 120.570 -0.182 0.000 2.315 144 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 144 I C 2.700 178.389 176.117 -0.713 0.000 1.117 144 I CA 0.950 62.089 61.300 -0.269 0.000 1.404 144 I CB -0.547 37.383 38.000 -0.116 0.000 1.071 144 I HN 0.245 nan 8.210 nan 0.000 0.419 145 A N 1.182 123.355 122.820 -1.079 0.000 1.902 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 145 A C 1.925 179.198 177.584 -0.518 0.000 1.181 145 A CA 1.751 53.005 52.037 -1.305 0.000 0.623 145 A CB -0.662 17.839 19.000 -0.831 0.000 0.818 145 A HN 0.412 nan 8.150 nan 0.000 0.443 146 N N 0.275 118.791 118.700 -0.307 0.000 2.609 146 N HA 0.036 4.776 4.740 -0.000 0.000 0.190 146 N C 1.224 176.676 175.510 -0.097 0.000 1.157 146 N CA 0.893 53.852 53.050 -0.152 0.000 0.918 146 N CB -0.216 38.210 38.487 -0.102 0.000 0.978 146 N HN 0.510 nan 8.380 nan 0.000 0.448 147 A N -0.049 122.704 122.820 -0.112 0.000 2.251 147 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 147 A C 1.210 178.823 177.584 0.048 0.000 1.187 147 A CA 0.430 52.461 52.037 -0.010 0.000 0.823 147 A CB -0.043 18.976 19.000 0.033 0.000 0.846 147 A HN 0.331 nan 8.150 nan 0.000 0.486 148 T N -4.656 109.909 114.554 0.018 0.000 2.742 148 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 148 T C 0.221 174.943 174.700 0.036 0.000 1.025 148 T CA 0.364 62.519 62.100 0.092 0.000 1.020 148 T CB 1.361 70.356 68.868 0.213 0.000 1.317 148 T HN 0.333 nan 8.240 nan 0.000 0.538 149 T N -2.070 112.513 114.554 0.047 0.000 3.331 149 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 149 T C 0.564 175.266 174.700 0.003 0.000 1.010 149 T CA -0.629 61.481 62.100 0.017 0.000 0.928 149 T CB -0.321 68.559 68.868 0.021 0.000 1.154 149 T HN 0.703 nan 8.240 nan 0.000 0.516 150 R N 0.457 120.961 120.500 0.007 0.000 2.700 150 R HA 0.269 4.608 4.340 -0.000 0.000 0.399 150 R C 0.880 177.193 176.300 0.021 0.000 1.115 150 R CA -0.107 55.972 56.100 -0.035 0.000 1.058 150 R CB 0.115 30.328 30.300 -0.145 0.000 1.389 150 R HN 0.204 nan 8.270 nan 0.000 0.582 151 Q N 0.568 120.379 119.800 0.019 0.000 2.181 151 Q HA -0.211 4.128 4.340 -0.000 0.000 0.205 151 Q C 1.339 177.376 176.000 0.061 0.000 0.980 151 Q CA 2.146 57.969 55.803 0.034 0.000 0.862 151 Q CB 0.011 28.738 28.738 -0.019 0.000 0.905 151 Q HN 0.513 nan 8.270 nan 0.000 0.429 152 D N -0.092 120.325 120.400 0.028 0.000 2.264 152 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 152 D C 0.836 177.155 176.300 0.032 0.000 0.966 152 D CA 0.789 54.805 54.000 0.027 0.000 0.864 152 D CB -0.057 40.749 40.800 0.009 0.000 0.933 152 D HN 0.189 nan 8.370 nan 0.000 0.499 153 R N -0.982 119.527 120.500 0.015 0.000 2.633 153 R HA 0.260 4.600 4.340 -0.000 0.000 0.348 153 R C -0.931 175.365 176.300 -0.006 0.000 1.100 153 R CA -0.424 55.659 56.100 -0.029 0.000 1.068 153 R CB 0.188 30.410 30.300 -0.129 0.000 1.351 153 R HN 0.019 nan 8.270 nan 0.000 0.575 154 F N 0.213 120.130 119.950 -0.055 0.000 2.551 154 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 154 F C -0.683 175.107 175.800 -0.017 0.000 1.089 154 F CA -0.897 57.079 58.000 -0.040 0.000 0.915 154 F CB 1.676 40.633 39.000 -0.072 0.000 1.186 154 F HN 0.012 nan 8.300 nan 0.000 0.456 155 A N 2.370 125.215 122.820 0.043 0.000 2.467 155 A HA 0.745 5.065 4.320 -0.000 0.000 0.301 155 A C -1.261 176.345 177.584 0.037 0.000 1.126 155 A CA -0.352 51.764 52.037 0.132 0.000 0.632 155 A CB 0.585 19.634 19.000 0.082 0.000 1.331 155 A HN 1.211 nan 8.150 nan 0.000 0.482 156 G N -0.939 107.882 108.800 0.035 0.000 2.388 156 G HA2 0.626 4.586 3.960 -0.000 0.000 0.330 156 G HA3 0.626 4.586 3.960 -0.000 0.000 0.330 156 G C -1.510 173.364 174.900 -0.043 0.000 1.142 156 G CA -0.345 44.752 45.100 -0.005 0.000 0.908 156 G HN 1.171 nan 8.290 nan 0.000 0.473 157 L N 2.157 123.393 121.223 0.023 0.000 2.454 157 L HA 0.352 4.692 4.340 -0.000 0.000 0.258 157 L C -0.456 176.443 176.870 0.048 0.000 1.025 157 L CA -0.683 54.157 54.840 -0.001 0.000 0.901 157 L CB 0.879 43.018 42.059 0.133 0.000 1.210 157 L HN 0.713 nan 8.230 nan 0.000 0.457 158 H N 4.344 123.289 119.070 -0.209 0.000 2.640 158 H HA 0.358 4.914 4.556 -0.000 0.000 0.297 158 H C -0.944 174.184 175.328 -0.335 0.000 1.073 158 H CA -0.413 55.545 56.048 -0.148 0.000 1.305 158 H CB 0.614 30.326 29.762 -0.084 0.000 1.404 158 H HN 0.426 nan 8.280 nan 0.000 0.459 159 F N 3.894 123.617 119.950 -0.380 0.000 2.403 159 F HA 0.395 4.922 4.527 0.000 0.000 0.326 159 F C -0.397 174.917 175.800 -0.811 0.000 1.099 159 F CA -0.580 57.220 58.000 -0.335 0.000 1.036 159 F CB 0.769 39.707 39.000 -0.104 0.000 1.336 159 F HN 0.370 nan 8.300 nan 0.000 0.497 160 F N -0.185 119.818 119.950 0.089 0.000 2.565 160 F HA 0.316 4.843 4.527 -0.000 0.000 0.313 160 F C -0.299 175.545 175.800 0.074 0.000 1.091 160 F CA -1.171 56.843 58.000 0.024 0.000 0.915 160 F CB 1.482 40.486 39.000 0.007 0.000 1.208 160 F HN 0.278 nan 8.300 nan 0.000 0.453 161 N N 3.493 122.317 118.700 0.207 0.000 2.514 161 N HA 0.379 5.119 4.740 -0.000 0.000 0.277 161 N C -2.752 172.884 175.510 0.209 0.000 1.126 161 N CA -1.478 51.659 53.050 0.144 0.000 0.978 161 N CB 0.884 39.401 38.487 0.050 0.000 1.106 161 N HN 0.217 nan 8.380 nan 0.000 0.461 162 P HA 0.064 nan 4.420 nan 0.000 0.286 162 P C 0.615 177.985 177.300 0.116 0.000 1.269 162 P CA -0.400 62.769 63.100 0.114 0.000 0.787 162 P CB 1.411 33.177 31.700 0.110 0.000 0.920 163 V N 5.013 124.977 119.914 0.082 0.000 2.324 163 V HA -0.176 3.943 4.120 -0.000 0.000 0.250 163 V C -0.602 175.545 176.094 0.088 0.000 1.060 163 V CA 2.204 64.558 62.300 0.090 0.000 1.042 163 V CB -2.358 29.449 31.823 -0.028 0.000 0.650 163 V HN 0.556 nan 8.190 nan 0.000 0.450 164 P HA -0.054 nan 4.420 nan 0.000 0.225 164 P C 1.488 178.838 177.300 0.083 0.000 1.148 164 P CA 0.994 64.135 63.100 0.067 0.000 0.779 164 P CB 0.079 31.816 31.700 0.062 0.000 0.780 165 V N -2.348 117.620 119.914 0.090 0.000 2.627 165 V HA 0.075 4.195 4.120 -0.000 0.000 0.239 165 V C 1.165 177.313 176.094 0.090 0.000 1.077 165 V CA 0.676 63.026 62.300 0.083 0.000 1.103 165 V CB -0.620 31.252 31.823 0.081 0.000 0.802 165 V HN -0.004 nan 8.190 nan 0.000 0.482 166 M N 1.793 121.463 119.600 0.117 0.000 2.269 166 M HA 0.121 4.601 4.480 -0.000 0.000 0.350 166 M C 0.926 177.299 176.300 0.121 0.000 1.429 166 M CA 0.465 55.833 55.300 0.113 0.000 1.063 166 M CB 0.258 32.967 32.600 0.182 0.000 1.841 166 M HN 0.145 nan 8.290 nan 0.000 0.455 167 K N 1.809 122.250 120.400 0.070 0.000 2.400 167 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 167 K C 0.333 176.996 176.600 0.105 0.000 1.033 167 K CA 0.114 56.463 56.287 0.104 0.000 1.021 167 K CB -0.068 32.488 32.500 0.093 0.000 0.808 167 K HN 0.491 nan 8.250 nan 0.000 0.505 168 L N 0.680 121.925 121.223 0.035 0.000 2.395 168 L HA 0.286 4.626 4.340 -0.000 0.000 0.269 168 L C -0.611 176.323 176.870 0.107 0.000 1.133 168 L CA -0.273 54.576 54.840 0.014 0.000 0.812 168 L CB 1.394 43.344 42.059 -0.182 0.000 1.125 168 L HN -0.196 nan 8.230 nan 0.000 0.452 169 V N 4.475 124.407 119.914 0.030 0.000 2.711 169 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 169 V C -1.089 174.979 176.094 -0.045 0.000 1.097 169 V CA -0.450 61.770 62.300 -0.135 0.000 0.906 169 V CB 2.093 33.617 31.823 -0.499 0.000 1.015 169 V HN 0.905 nan 8.190 nan 0.000 0.427 170 E N 5.051 125.267 120.200 0.026 0.000 2.146 170 E HA 0.460 4.810 4.350 -0.000 0.000 0.282 170 E C -0.914 175.637 176.600 -0.082 0.000 0.989 170 E CA -0.567 55.861 56.400 0.047 0.000 0.799 170 E CB 2.157 31.970 29.700 0.187 0.000 1.088 170 E HN 0.530 nan 8.360 nan 0.000 0.397 171 V N 5.518 125.405 119.914 -0.045 0.000 2.353 171 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 171 V C -0.024 176.080 176.094 0.017 0.000 1.049 171 V CA -0.530 61.758 62.300 -0.019 0.000 0.896 171 V CB 0.226 32.048 31.823 -0.003 0.000 1.025 171 V HN 0.580 nan 8.190 nan 0.000 0.475 172 I N 5.072 125.578 120.570 -0.107 0.000 2.315 172 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 172 I C 0.186 176.302 176.117 -0.002 0.000 1.006 172 I CA -0.413 60.789 61.300 -0.164 0.000 1.265 172 I CB 1.142 38.852 38.000 -0.483 0.000 1.387 172 I HN 0.568 nan 8.210 nan 0.000 0.475 173 K N 5.035 125.442 120.400 0.011 0.000 2.235 173 K HA 0.456 4.776 4.320 -0.000 0.000 0.266 173 K C 0.133 176.739 176.600 0.009 0.000 0.980 173 K CA -0.405 55.892 56.287 0.016 0.000 0.849 173 K CB 1.271 33.708 32.500 -0.106 0.000 1.098 173 K HN 0.807 nan 8.250 nan 0.000 0.445 174 T N 0.628 115.205 114.554 0.037 0.000 2.862 174 T HA 0.323 4.673 4.350 -0.000 0.000 0.276 174 T C -1.890 172.811 174.700 0.001 0.000 0.974 174 T CA -1.757 60.360 62.100 0.028 0.000 0.966 174 T CB 1.180 70.069 68.868 0.034 0.000 1.072 174 T HN 0.342 nan 8.240 nan 0.000 0.538 175 P HA 0.073 nan 4.420 nan 0.000 0.225 175 P C 1.114 178.406 177.300 -0.013 0.000 1.148 175 P CA 1.049 64.138 63.100 -0.017 0.000 0.779 175 P CB -0.073 31.618 31.700 -0.015 0.000 0.780 176 M N -3.085 116.514 119.600 -0.003 0.000 2.492 176 M HA 0.063 4.543 4.480 -0.000 0.000 0.255 176 M C 0.435 176.747 176.300 0.020 0.000 1.139 176 M CA 0.431 55.733 55.300 0.003 0.000 1.096 176 M CB -0.401 32.197 32.600 -0.002 0.000 1.360 176 M HN -0.279 nan 8.290 nan 0.000 0.480 177 T N 2.279 116.853 114.554 0.034 0.000 2.908 177 T HA 0.100 4.449 4.350 -0.000 0.000 0.301 177 T C 0.604 175.328 174.700 0.040 0.000 1.019 177 T CA -0.180 61.955 62.100 0.058 0.000 1.152 177 T CB 0.359 69.276 68.868 0.082 0.000 0.966 177 T HN 0.409 nan 8.240 nan 0.000 0.540 178 S N 2.531 118.262 115.700 0.053 0.000 2.617 178 S HA 0.181 4.651 4.470 -0.000 0.000 0.269 178 S C 1.247 175.898 174.600 0.085 0.000 1.292 178 S CA -0.810 57.419 58.200 0.048 0.000 1.010 178 S CB 1.200 64.425 63.200 0.041 0.000 0.944 178 S HN 0.632 nan 8.310 nan 0.000 0.536 179 Q N 1.341 121.185 119.800 0.073 0.000 2.124 179 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 179 Q C 2.003 178.103 176.000 0.166 0.000 0.977 179 Q CA 1.993 57.872 55.803 0.126 0.000 0.850 179 Q CB -0.372 28.413 28.738 0.078 0.000 0.901 179 Q HN 0.868 nan 8.270 nan 0.000 0.429 180 K N -1.190 119.270 120.400 0.100 0.000 2.057 180 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 180 K C 1.838 178.486 176.600 0.081 0.000 1.049 180 K CA 1.742 58.076 56.287 0.078 0.000 0.931 180 K CB -0.195 32.335 32.500 0.050 0.000 0.714 180 K HN 0.239 nan 8.250 nan 0.000 0.440 181 T N 0.780 115.388 114.554 0.090 0.000 2.777 181 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 181 T C 1.358 176.123 174.700 0.110 0.000 1.040 181 T CA 1.326 63.472 62.100 0.077 0.000 1.141 181 T CB -0.357 68.553 68.868 0.070 0.000 0.868 181 T HN 0.279 nan 8.240 nan 0.000 0.444 182 F N 2.172 122.127 119.950 0.008 0.000 2.069 182 F HA -0.107 4.420 4.527 0.000 0.000 0.298 182 F C 2.285 178.096 175.800 0.019 0.000 1.113 182 F CA 1.522 59.528 58.000 0.010 0.000 1.214 182 F CB -0.412 38.592 39.000 0.006 0.000 0.978 182 F HN 0.185 nan 8.300 nan 0.000 0.474 183 E N -0.732 119.458 120.200 -0.017 0.000 2.118 183 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 183 E C 2.383 178.916 176.600 -0.112 0.000 0.992 183 E CA 1.361 57.689 56.400 -0.121 0.000 0.804 183 E CB -0.440 29.276 29.700 0.027 0.000 0.741 183 E HN 0.391 nan 8.360 nan 0.000 0.458 184 S N 0.459 116.136 115.700 -0.040 0.000 2.383 184 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 184 S C 1.946 176.552 174.600 0.011 0.000 1.026 184 S CA 0.679 58.877 58.200 -0.003 0.000 0.981 184 S CB -0.048 63.160 63.200 0.014 0.000 0.818 184 S HN 0.168 nan 8.310 nan 0.000 0.472 185 L N 0.696 121.894 121.223 -0.041 0.000 2.109 185 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 185 L C 2.452 179.290 176.870 -0.052 0.000 1.086 185 L CA 0.603 55.451 54.840 0.014 0.000 0.760 185 L CB -0.481 41.560 42.059 -0.030 0.000 0.910 185 L HN 0.212 nan 8.230 nan 0.000 0.437 186 V N -0.023 119.742 119.914 -0.249 0.000 2.295 186 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 186 V C 2.132 178.156 176.094 -0.117 0.000 1.049 186 V CA 1.953 64.093 62.300 -0.266 0.000 1.024 186 V CB -0.486 31.088 31.823 -0.414 0.000 0.648 186 V HN 0.425 nan 8.190 nan 0.000 0.447 187 D N -0.355 120.008 120.400 -0.061 0.000 2.104 187 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 187 D C 1.882 178.228 176.300 0.078 0.000 0.994 187 D CA 1.436 55.441 54.000 0.008 0.000 0.830 187 D CB -0.425 40.397 40.800 0.036 0.000 0.959 187 D HN 0.443 nan 8.370 nan 0.000 0.452 188 F N 1.837 121.768 119.950 -0.032 0.000 2.126 188 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 188 F C 2.358 178.146 175.800 -0.019 0.000 1.096 188 F CA 1.193 59.190 58.000 -0.005 0.000 1.255 188 F CB -0.405 38.579 39.000 -0.027 0.000 0.997 188 F HN -0.172 nan 8.300 nan 0.000 0.479 189 S N 0.483 116.077 115.700 -0.176 0.000 2.359 189 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 189 S C 1.925 176.390 174.600 -0.226 0.000 1.035 189 S CA 1.694 59.733 58.200 -0.269 0.000 1.018 189 S CB -0.348 62.745 63.200 -0.178 0.000 0.876 189 S HN 0.423 nan 8.310 nan 0.000 0.448 190 K N 1.368 121.673 120.400 -0.159 0.000 2.097 190 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 190 K C 2.330 178.865 176.600 -0.108 0.000 1.050 190 K CA 1.042 57.239 56.287 -0.150 0.000 0.938 190 K CB -0.284 32.145 32.500 -0.120 0.000 0.718 190 K HN 0.333 nan 8.250 nan 0.000 0.442 191 A N 1.271 124.052 122.820 -0.066 0.000 2.019 191 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 191 A C 1.944 179.532 177.584 0.005 0.000 1.164 191 A CA 1.077 53.130 52.037 0.028 0.000 0.644 191 A CB -0.459 18.660 19.000 0.199 0.000 0.805 191 A HN 0.170 nan 8.150 nan 0.000 0.449 192 L N -1.595 119.518 121.223 -0.184 0.000 2.478 192 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 192 L C 1.722 178.554 176.870 -0.063 0.000 1.140 192 L CA 0.645 55.378 54.840 -0.178 0.000 0.842 192 L CB -0.210 41.642 42.059 -0.346 0.000 0.953 192 L HN 0.594 nan 8.230 nan 0.000 0.452 193 G N -0.288 108.469 108.800 -0.071 0.000 2.141 193 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.231 193 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.231 193 G C 0.189 175.064 174.900 -0.042 0.000 0.984 193 G CA -0.201 44.873 45.100 -0.043 0.000 0.660 193 G HN 0.144 nan 8.290 nan 0.000 0.525 194 K N -0.028 120.328 120.400 -0.073 0.000 2.210 194 K HA 0.669 4.989 4.320 -0.000 0.000 0.236 194 K C -0.608 175.925 176.600 -0.113 0.000 1.016 194 K CA -0.753 55.536 56.287 0.002 0.000 0.913 194 K CB 0.654 33.157 32.500 0.003 0.000 1.141 194 K HN 0.318 nan 8.250 nan 0.000 0.462 195 H N 1.120 120.164 119.070 -0.045 0.000 2.638 195 H HA 0.262 4.818 4.556 -0.000 0.000 0.303 195 H C -2.184 173.111 175.328 -0.056 0.000 1.034 195 H CA -1.612 54.409 56.048 -0.045 0.000 1.225 195 H CB 0.826 30.568 29.762 -0.034 0.000 1.394 195 H HN 0.243 nan 8.280 nan 0.000 0.477 196 P HA 0.127 nan 4.420 nan 0.000 0.279 196 P C -0.544 176.765 177.300 0.015 0.000 1.239 196 P CA -0.440 62.640 63.100 -0.033 0.000 0.789 196 P CB 1.820 33.458 31.700 -0.103 0.000 0.933 197 V N -0.416 119.518 119.914 0.033 0.000 2.914 197 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 197 V C -0.196 175.959 176.094 0.102 0.000 1.084 197 V CA -1.009 61.333 62.300 0.069 0.000 0.963 197 V CB 1.627 33.489 31.823 0.066 0.000 1.025 197 V HN 0.600 nan 8.190 nan 0.000 0.432 198 S N 1.453 117.239 115.700 0.143 0.000 2.525 198 S HA 0.775 5.245 4.470 -0.000 0.000 0.290 198 S C -0.669 173.987 174.600 0.094 0.000 1.152 198 S CA -0.246 58.064 58.200 0.183 0.000 1.072 198 S CB 0.948 64.298 63.200 0.251 0.000 1.027 198 S HN 1.516 nan 8.310 nan 0.000 0.500 199 C N 4.879 124.214 119.300 0.059 0.000 3.082 199 C HA 0.534 4.994 4.460 -0.000 0.000 0.324 199 C C -0.523 174.482 174.990 0.025 0.000 1.210 199 C CA -0.817 58.231 59.018 0.050 0.000 1.366 199 C CB 1.011 28.809 27.740 0.096 0.000 1.756 199 C HN 1.081 nan 8.230 nan 0.000 0.485 200 K N 1.691 122.119 120.400 0.046 0.000 2.187 200 K HA 0.122 4.442 4.320 -0.000 0.000 0.247 200 K C -0.066 176.606 176.600 0.120 0.000 1.019 200 K CA 0.099 56.412 56.287 0.045 0.000 0.893 200 K CB 0.337 32.859 32.500 0.037 0.000 1.025 200 K HN 0.682 nan 8.250 nan 0.000 0.500 201 D N 1.970 122.441 120.400 0.117 0.000 2.600 201 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 201 D C -0.876 175.547 176.300 0.205 0.000 1.119 201 D CA -0.031 54.100 54.000 0.218 0.000 1.051 201 D CB -0.450 40.436 40.800 0.144 0.000 1.106 201 D HN 0.446 nan 8.370 nan 0.000 0.491 202 T N 0.088 114.792 114.554 0.250 0.000 2.887 202 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 202 T C -2.686 172.025 174.700 0.018 0.000 1.021 202 T CA -2.117 60.044 62.100 0.103 0.000 1.000 202 T CB 1.951 70.857 68.868 0.064 0.000 1.034 202 T HN 0.007 nan 8.240 nan 0.000 0.467 203 P HA 0.187 nan 4.420 nan 0.000 0.261 203 P C 1.124 178.318 177.300 -0.177 0.000 1.183 203 P CA 1.083 64.102 63.100 -0.136 0.000 0.761 203 P CB 0.254 31.884 31.700 -0.116 0.000 0.785 204 G N 2.630 111.313 108.800 -0.195 0.000 2.253 204 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.251 204 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.251 204 G C 0.432 175.317 174.900 -0.024 0.000 0.998 204 G CA 0.205 45.306 45.100 0.000 0.000 0.621 204 G HN 0.407 nan 8.290 nan 0.000 0.524 205 F N -1.536 118.472 119.950 0.097 0.000 2.271 205 F HA -0.302 4.225 4.527 -0.000 0.000 0.306 205 F C 2.254 178.121 175.800 0.112 0.000 1.484 205 F CA 1.598 59.654 58.000 0.094 0.000 1.166 205 F CB -1.777 37.291 39.000 0.113 0.000 3.762 205 F HN 0.216 nan 8.300 nan 0.000 0.149 206 I N -1.436 119.375 120.570 0.402 0.000 3.098 206 I HA -0.058 4.112 4.170 -0.000 0.000 0.241 206 I C 1.923 178.185 176.117 0.242 0.000 1.081 206 I CA 0.775 62.223 61.300 0.248 0.000 1.487 206 I CB -0.585 37.530 38.000 0.192 0.000 1.366 206 I HN 0.305 nan 8.210 nan 0.000 0.463 207 V N 1.936 122.035 119.914 0.308 0.000 2.215 207 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 207 V C 2.160 178.437 176.094 0.304 0.000 1.054 207 V CA 2.319 64.781 62.300 0.270 0.000 1.012 207 V CB -1.032 30.982 31.823 0.318 0.000 0.639 207 V HN 0.449 nan 8.190 nan 0.000 0.448 208 N N -0.038 118.907 118.700 0.408 0.000 2.205 208 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 208 N C 1.945 177.683 175.510 0.381 0.000 1.015 208 N CA 1.457 54.736 53.050 0.380 0.000 0.862 208 N CB -0.559 38.153 38.487 0.375 0.000 0.986 208 N HN 0.375 nan 8.380 nan 0.000 0.429 209 R N 1.077 121.734 120.500 0.262 0.000 2.152 209 R HA 0.079 4.418 4.340 -0.000 0.000 0.232 209 R C 1.778 178.127 176.300 0.082 0.000 1.117 209 R CA 0.963 57.109 56.100 0.078 0.000 0.981 209 R CB -0.274 30.016 30.300 -0.016 0.000 0.870 209 R HN 0.262 nan 8.270 nan 0.000 0.451 210 L N -0.978 120.325 121.223 0.133 0.000 2.470 210 L HA 0.132 4.472 4.340 -0.000 0.000 0.219 210 L C 1.685 178.655 176.870 0.167 0.000 1.071 210 L CA -0.040 54.866 54.840 0.110 0.000 0.850 210 L CB -0.186 41.915 42.059 0.071 0.000 1.040 210 L HN 0.175 nan 8.230 nan 0.000 0.475 211 L N -0.455 120.892 121.223 0.207 0.000 2.084 211 L HA -0.011 4.329 4.340 -0.000 0.000 0.202 211 L C 2.312 179.347 176.870 0.275 0.000 1.074 211 L CA 1.532 56.524 54.840 0.253 0.000 0.757 211 L CB -0.283 41.901 42.059 0.208 0.000 0.918 211 L HN -0.135 nan 8.230 nan 0.000 0.444 212 V N 0.811 120.895 119.914 0.283 0.000 2.287 212 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 212 V C -0.184 176.059 176.094 0.248 0.000 1.053 212 V CA 2.347 64.799 62.300 0.254 0.000 1.027 212 V CB -1.867 30.145 31.823 0.314 0.000 0.646 212 V HN 0.359 nan 8.190 nan 0.000 0.447 213 P HA -0.186 nan 4.420 nan 0.000 0.218 213 P C 1.557 178.956 177.300 0.165 0.000 1.149 213 P CA 1.370 64.611 63.100 0.235 0.000 0.817 213 P CB -0.124 31.680 31.700 0.174 0.000 0.785 214 Y N 0.556 120.906 120.300 0.083 0.000 2.163 214 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 214 Y C 1.859 177.770 175.900 0.018 0.000 1.136 214 Y CA 1.281 59.412 58.100 0.052 0.000 1.147 214 Y CB -1.325 37.172 38.460 0.061 0.000 0.987 214 Y HN -0.208 nan 8.280 nan 0.000 0.509 215 L N -0.344 120.561 121.223 -0.531 0.000 2.079 215 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 215 L C 2.500 179.151 176.870 -0.365 0.000 1.081 215 L CA 1.255 55.714 54.840 -0.636 0.000 0.752 215 L CB -0.609 41.237 42.059 -0.354 0.000 0.896 215 L HN 0.308 nan 8.230 nan 0.000 0.433 216 M N -0.797 118.718 119.600 -0.141 0.000 2.117 216 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 216 M C 2.241 178.514 176.300 -0.045 0.000 1.065 216 M CA 1.504 56.775 55.300 -0.048 0.000 1.114 216 M CB -1.008 31.620 32.600 0.046 0.000 1.361 216 M HN 0.182 nan 8.290 nan 0.000 0.408 217 E N 0.372 120.553 120.200 -0.031 0.000 2.160 217 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 217 E C 2.089 178.689 176.600 -0.000 0.000 0.991 217 E CA 1.424 57.834 56.400 0.017 0.000 0.810 217 E CB -0.293 29.454 29.700 0.079 0.000 0.742 217 E HN 0.489 nan 8.360 nan 0.000 0.466 218 A N 1.120 123.862 122.820 -0.130 0.000 1.873 218 A HA -0.133 4.186 4.320 -0.000 0.000 0.215 218 A C 2.332 179.913 177.584 -0.005 0.000 1.186 218 A CA 1.073 53.021 52.037 -0.148 0.000 0.616 218 A CB -0.617 18.070 19.000 -0.522 0.000 0.823 218 A HN 0.179 nan 8.150 nan 0.000 0.442 219 I N -0.791 119.713 120.570 -0.111 0.000 2.208 219 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 219 I C 2.761 179.030 176.117 0.254 0.000 1.097 219 I CA 1.518 62.918 61.300 0.166 0.000 1.363 219 I CB -0.390 37.683 38.000 0.121 0.000 1.051 219 I HN 0.296 nan 8.210 nan 0.000 0.413 220 R N 0.511 121.089 120.500 0.130 0.000 2.092 220 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 220 R C 2.391 178.756 176.300 0.108 0.000 1.119 220 R CA 1.130 57.290 56.100 0.101 0.000 0.970 220 R CB -0.402 29.934 30.300 0.060 0.000 0.864 220 R HN 0.368 nan 8.270 nan 0.000 0.440 221 L N 0.182 121.487 121.223 0.136 0.000 2.083 221 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 221 L C 2.357 179.332 176.870 0.173 0.000 1.083 221 L CA 1.365 56.286 54.840 0.135 0.000 0.752 221 L CB -0.268 41.878 42.059 0.144 0.000 0.899 221 L HN 0.166 nan 8.230 nan 0.000 0.433 222 Y N 0.941 121.311 120.300 0.116 0.000 2.163 222 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 222 Y C 2.343 178.268 175.900 0.043 0.000 1.136 222 Y CA 1.863 60.002 58.100 0.066 0.000 1.147 222 Y CB -0.355 38.145 38.460 0.065 0.000 0.987 222 Y HN 0.280 nan 8.280 nan 0.000 0.509 223 E N 0.071 120.167 120.200 -0.174 0.000 2.153 223 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 223 E C 2.182 178.677 176.600 -0.175 0.000 0.988 223 E CA 1.075 57.308 56.400 -0.278 0.000 0.811 223 E CB -0.248 29.412 29.700 -0.066 0.000 0.746 223 E HN 0.401 nan 8.360 nan 0.000 0.466 224 R N 0.027 120.482 120.500 -0.074 0.000 2.280 224 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 224 R C 1.146 177.416 176.300 -0.051 0.000 1.043 224 R CA 0.815 56.891 56.100 -0.040 0.000 1.006 224 R CB -0.084 30.218 30.300 0.003 0.000 0.885 224 R HN 0.284 nan 8.270 nan 0.000 0.467 225 G N 0.356 109.103 108.800 -0.088 0.000 2.155 225 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 225 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 225 G C 0.273 175.174 174.900 0.002 0.000 0.983 225 G CA 0.556 45.617 45.100 -0.066 0.000 0.676 225 G HN 0.437 nan 8.290 nan 0.000 0.528 226 D N 0.304 120.721 120.400 0.028 0.000 2.264 226 D HA 0.344 4.984 4.640 -0.000 0.000 0.208 226 D C 1.416 177.751 176.300 0.059 0.000 0.966 226 D CA 1.863 55.889 54.000 0.042 0.000 0.864 226 D CB 0.114 40.944 40.800 0.050 0.000 0.933 226 D HN 1.310 nan 8.370 nan 0.000 0.499 227 A N -0.335 122.538 122.820 0.089 0.000 2.597 227 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 227 A C -0.356 177.308 177.584 0.133 0.000 1.057 227 A CA -0.571 51.522 52.037 0.093 0.000 0.674 227 A CB 0.879 19.932 19.000 0.088 0.000 1.278 227 A HN 0.012 nan 8.150 nan 0.000 0.416 228 S N 0.565 116.315 115.700 0.083 0.000 2.593 228 S HA 0.329 4.798 4.470 -0.000 0.000 0.269 228 S C 0.827 175.346 174.600 -0.135 0.000 1.334 228 S CA 0.243 58.468 58.200 0.040 0.000 1.015 228 S CB 0.876 64.085 63.200 0.014 0.000 0.912 228 S HN 0.717 nan 8.310 nan 0.000 0.541 229 K N 0.928 121.022 120.400 -0.510 0.000 2.026 229 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 229 K C 2.088 178.550 176.600 -0.230 0.000 1.048 229 K CA 1.911 57.622 56.287 -0.961 0.000 0.929 229 K CB -0.324 31.252 32.500 -1.541 0.000 0.713 229 K HN 0.651 nan 8.250 nan 0.000 0.439 230 E N 1.127 121.283 120.200 -0.073 0.000 2.049 230 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 230 E C 1.733 178.354 176.600 0.034 0.000 1.007 230 E CA 1.695 58.115 56.400 0.034 0.000 0.809 230 E CB -0.310 29.396 29.700 0.010 0.000 0.749 230 E HN 0.225 nan 8.360 nan 0.000 0.450 231 D N -0.161 120.250 120.400 0.019 0.000 2.117 231 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 231 D C 1.934 178.274 176.300 0.066 0.000 0.987 231 D CA 0.752 54.774 54.000 0.036 0.000 0.829 231 D CB -0.168 40.652 40.800 0.032 0.000 0.961 231 D HN 0.179 nan 8.370 nan 0.000 0.460 232 I N 0.836 121.464 120.570 0.097 0.000 2.226 232 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 232 I C 1.753 177.976 176.117 0.176 0.000 1.100 232 I CA 1.018 62.416 61.300 0.162 0.000 1.374 232 I CB -0.166 38.004 38.000 0.284 0.000 1.057 232 I HN -0.088 nan 8.210 nan 0.000 0.413 233 D N 0.576 121.098 120.400 0.204 0.000 2.097 233 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 233 D C 2.230 178.597 176.300 0.112 0.000 0.989 233 D CA 1.596 55.713 54.000 0.195 0.000 0.827 233 D CB -0.455 40.479 40.800 0.223 0.000 0.966 233 D HN 0.223 nan 8.370 nan 0.000 0.456 234 T N 0.739 115.337 114.554 0.074 0.000 2.684 234 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 234 T C 1.999 176.714 174.700 0.026 0.000 1.036 234 T CA 1.732 63.855 62.100 0.038 0.000 1.148 234 T CB -0.409 68.472 68.868 0.022 0.000 0.863 234 T HN 0.206 nan 8.240 nan 0.000 0.436 235 A N 1.755 124.595 122.820 0.033 0.000 1.908 235 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 235 A C 2.273 179.840 177.584 -0.029 0.000 1.181 235 A CA 1.606 53.649 52.037 0.010 0.000 0.627 235 A CB -0.533 18.484 19.000 0.029 0.000 0.818 235 A HN 0.330 nan 8.150 nan 0.000 0.445 236 M N -0.545 119.051 119.600 -0.006 0.000 2.288 236 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 236 M C 1.861 178.069 176.300 -0.153 0.000 1.072 236 M CA 1.265 56.498 55.300 -0.113 0.000 1.132 236 M CB -1.115 31.520 32.600 0.058 0.000 1.386 236 M HN 0.400 nan 8.290 nan 0.000 0.432 237 K N 0.366 120.760 120.400 -0.010 0.000 2.001 237 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 237 K C 2.085 178.665 176.600 -0.033 0.000 1.048 237 K CA 1.052 57.348 56.287 0.014 0.000 0.932 237 K CB -0.164 32.364 32.500 0.047 0.000 0.715 237 K HN 0.262 nan 8.250 nan 0.000 0.437 238 L N -0.364 120.839 121.223 -0.034 0.000 2.131 238 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 238 L C 2.459 179.290 176.870 -0.064 0.000 1.087 238 L CA 1.200 56.017 54.840 -0.038 0.000 0.767 238 L CB -0.499 41.546 42.059 -0.023 0.000 0.917 238 L HN 0.332 nan 8.230 nan 0.000 0.441 239 G N -0.789 107.956 108.800 -0.091 0.000 2.492 239 G HA2 0.040 4.000 3.960 -0.000 0.000 0.214 239 G HA3 0.040 4.000 3.960 -0.000 0.000 0.214 239 G C 1.487 176.281 174.900 -0.176 0.000 1.147 239 G CA 0.695 45.729 45.100 -0.110 0.000 0.809 239 G HN 0.404 nan 8.290 nan 0.000 0.533 240 A N -0.832 121.805 122.820 -0.305 0.000 2.288 240 A HA 0.513 4.833 4.320 -0.000 0.000 0.216 240 A C 1.875 179.251 177.584 -0.346 0.000 1.199 240 A CA 1.194 52.938 52.037 -0.489 0.000 0.891 240 A CB -0.039 18.288 19.000 -1.122 0.000 0.923 240 A HN 1.485 nan 8.150 nan 0.000 0.500 241 G N -1.415 107.273 108.800 -0.186 0.000 2.148 241 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 241 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 241 G C -0.106 174.880 174.900 0.144 0.000 0.981 241 G CA 0.279 45.370 45.100 -0.015 0.000 0.670 241 G HN 0.341 nan 8.290 nan 0.000 0.528 242 Y N -0.222 120.071 120.300 -0.012 0.000 2.411 242 Y HA 0.333 4.883 4.550 -0.000 0.000 0.333 242 Y C -0.512 175.388 175.900 -0.000 0.000 1.186 242 Y CA -1.838 56.260 58.100 -0.004 0.000 1.381 242 Y CB 0.217 38.690 38.460 0.022 0.000 1.273 242 Y HN -0.025 nan 8.280 nan 0.000 0.546 243 P HA -0.070 nan 4.420 nan 0.000 0.217 243 P C -0.102 177.232 177.300 0.056 0.000 1.150 243 P CA 1.628 64.760 63.100 0.053 0.000 0.832 243 P CB 0.392 32.087 31.700 -0.008 0.000 0.787 244 M N -1.297 118.357 119.600 0.090 0.000 2.457 244 M HA 0.429 4.909 4.480 -0.000 0.000 0.300 244 M C 0.344 176.754 176.300 0.184 0.000 1.141 244 M CA -0.846 54.513 55.300 0.098 0.000 0.901 244 M CB 2.525 35.150 32.600 0.041 0.000 1.687 244 M HN -0.190 nan 8.290 nan 0.000 0.449 245 G N 2.019 110.926 108.800 0.179 0.000 2.594 245 G HA2 0.255 4.214 3.960 -0.000 0.000 0.243 245 G HA3 0.255 4.214 3.960 -0.000 0.000 0.243 245 G C -1.722 173.287 174.900 0.182 0.000 1.229 245 G CA -0.992 44.237 45.100 0.215 0.000 0.843 245 G HN 0.481 nan 8.290 nan 0.000 0.578 246 P HA -0.162 nan 4.420 nan 0.000 0.216 246 P C 1.346 178.427 177.300 -0.364 0.000 1.150 246 P CA 1.318 64.292 63.100 -0.210 0.000 0.837 246 P CB 0.060 31.461 31.700 -0.499 0.000 0.786 247 F N 0.761 120.659 119.950 -0.086 0.000 2.259 247 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 247 F C 2.805 178.705 175.800 0.166 0.000 1.088 247 F CA 1.170 59.063 58.000 -0.179 0.000 1.358 247 F CB -0.962 37.785 39.000 -0.422 0.000 1.040 247 F HN -0.007 nan 8.300 nan 0.000 0.505 248 E N 0.501 120.961 120.200 0.434 0.000 2.106 248 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 248 E C 2.169 178.962 176.600 0.323 0.000 0.984 248 E CA 0.891 57.557 56.400 0.444 0.000 0.806 248 E CB -0.185 29.694 29.700 0.299 0.000 0.750 248 E HN 0.318 nan 8.360 nan 0.000 0.458 249 L N 0.896 122.242 121.223 0.206 0.000 2.056 249 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 249 L C 2.122 179.121 176.870 0.217 0.000 1.078 249 L CA 1.344 56.301 54.840 0.194 0.000 0.749 249 L CB -0.419 41.709 42.059 0.115 0.000 0.901 249 L HN 0.235 nan 8.230 nan 0.000 0.433 250 L N -0.539 120.765 121.223 0.134 0.000 1.989 250 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 250 L C 2.217 179.230 176.870 0.239 0.000 1.071 250 L CA 1.695 56.627 54.840 0.153 0.000 0.749 250 L CB -0.786 41.350 42.059 0.129 0.000 0.890 250 L HN 0.276 nan 8.230 nan 0.000 0.431 251 D N -1.431 119.169 120.400 0.334 0.000 2.221 251 D HA -0.233 4.406 4.640 -0.000 0.000 0.204 251 D C 1.811 178.207 176.300 0.160 0.000 0.982 251 D CA 1.153 55.324 54.000 0.286 0.000 0.857 251 D CB -0.091 40.979 40.800 0.450 0.000 0.934 251 D HN 0.359 nan 8.370 nan 0.000 0.475 252 Y N 1.009 121.361 120.300 0.087 0.000 2.243 252 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 252 Y C 2.149 178.072 175.900 0.038 0.000 1.124 252 Y CA 1.071 59.195 58.100 0.039 0.000 1.159 252 Y CB -0.092 38.409 38.460 0.068 0.000 1.008 252 Y HN -0.067 nan 8.280 nan 0.000 0.527 253 V N -2.017 117.938 119.914 0.068 0.000 2.951 253 V HA 0.398 4.518 4.120 -0.000 0.000 0.255 253 V C 0.883 176.944 176.094 -0.055 0.000 1.088 253 V CA 0.748 63.037 62.300 -0.019 0.000 1.109 253 V CB -0.941 30.941 31.823 0.098 0.000 0.724 253 V HN 0.650 nan 8.190 nan 0.000 0.471 254 G N -0.069 108.723 108.800 -0.014 0.000 3.438 254 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.684 254 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.684 254 G C -0.342 174.540 174.900 -0.029 0.000 1.192 254 G CA -0.182 44.898 45.100 -0.032 0.000 1.013 254 G HN 0.294 nan 8.290 nan 0.000 0.530 255 L N 1.336 122.554 121.223 -0.008 0.000 2.141 255 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 255 L C 2.797 179.582 176.870 -0.142 0.000 1.094 255 L CA 1.765 56.593 54.840 -0.019 0.000 0.763 255 L CB -0.367 41.688 42.059 -0.007 0.000 0.908 255 L HN 0.819 nan 8.230 nan 0.000 0.437 256 D N -0.879 119.312 120.400 -0.349 0.000 2.103 256 D HA -0.158 4.481 4.640 -0.000 0.000 0.199 256 D C 1.837 177.976 176.300 -0.269 0.000 0.978 256 D CA 1.720 55.412 54.000 -0.513 0.000 0.829 256 D CB -0.710 39.355 40.800 -1.226 0.000 0.981 256 D HN 0.135 nan 8.370 nan 0.000 0.464 257 T N 0.564 114.981 114.554 -0.229 0.000 2.665 257 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 257 T C 2.044 176.711 174.700 -0.054 0.000 1.035 257 T CA 2.422 64.446 62.100 -0.126 0.000 1.151 257 T CB -0.710 68.098 68.868 -0.101 0.000 0.862 257 T HN 0.284 nan 8.240 nan 0.000 0.438 258 T N 1.542 116.058 114.554 -0.063 0.000 2.737 258 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 258 T C 1.966 176.612 174.700 -0.091 0.000 1.038 258 T CA 1.172 63.235 62.100 -0.062 0.000 1.144 258 T CB -0.187 68.672 68.868 -0.015 0.000 0.866 258 T HN 0.391 nan 8.240 nan 0.000 0.434 259 K N 0.121 120.483 120.400 -0.063 0.000 2.063 259 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 259 K C 2.112 178.666 176.600 -0.077 0.000 1.048 259 K CA 1.263 57.514 56.287 -0.061 0.000 0.928 259 K CB -0.355 32.118 32.500 -0.045 0.000 0.713 259 K HN 0.289 nan 8.250 nan 0.000 0.442 260 F N 1.818 121.647 119.950 -0.202 0.000 2.095 260 F HA -0.190 4.337 4.527 0.000 0.000 0.298 260 F C 1.884 177.513 175.800 -0.285 0.000 1.104 260 F CA 1.490 59.367 58.000 -0.206 0.000 1.232 260 F CB -0.168 38.717 39.000 -0.192 0.000 0.987 260 F HN -0.018 nan 8.300 nan 0.000 0.475 261 I N -0.809 119.582 120.570 -0.299 0.000 2.226 261 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 261 I C 2.194 177.699 176.117 -1.020 0.000 1.100 261 I CA 1.191 62.082 61.300 -0.681 0.000 1.374 261 I CB -0.533 37.080 38.000 -0.646 0.000 1.057 261 I HN -0.023 nan 8.210 nan 0.000 0.413 262 V N 0.495 120.016 119.914 -0.655 0.000 2.427 262 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 262 V C 2.022 177.977 176.094 -0.232 0.000 1.051 262 V CA 1.692 63.745 62.300 -0.411 0.000 1.048 262 V CB -0.684 31.068 31.823 -0.118 0.000 0.666 262 V HN 0.392 nan 8.190 nan 0.000 0.456 263 D N 0.964 121.215 120.400 -0.247 0.000 2.123 263 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 263 D C 2.226 178.408 176.300 -0.197 0.000 0.992 263 D CA 1.774 55.686 54.000 -0.147 0.000 0.833 263 D CB -0.575 40.113 40.800 -0.187 0.000 0.954 263 D HN 0.470 nan 8.370 nan 0.000 0.455 264 G N 0.628 109.179 108.800 -0.416 0.000 2.459 264 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 264 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 264 G C 1.358 176.166 174.900 -0.153 0.000 1.183 264 G CA 0.666 45.551 45.100 -0.359 0.000 0.776 264 G HN 0.213 nan 8.290 nan 0.000 0.552 265 W N 0.347 121.461 121.300 -0.310 0.000 2.358 265 W HA -0.022 4.638 4.660 -0.000 0.000 0.303 265 W C 2.291 178.604 176.519 -0.345 0.000 1.208 265 W CA 0.878 57.924 57.345 -0.499 0.000 1.274 265 W CB -1.481 27.358 29.460 -1.035 0.000 1.138 265 W HN 0.446 nan 8.180 nan 0.000 0.515 266 H N 0.408 119.460 119.070 -0.030 0.000 2.319 266 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 266 H C 2.107 177.449 175.328 0.022 0.000 1.092 266 H CA 2.504 58.594 56.048 0.070 0.000 1.302 266 H CB -0.444 29.359 29.762 0.069 0.000 1.373 266 H HN 0.231 nan 8.280 nan 0.000 0.497 267 E N -0.569 119.559 120.200 -0.120 0.000 2.049 267 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 267 E C 1.849 178.366 176.600 -0.139 0.000 1.007 267 E CA 1.605 57.898 56.400 -0.178 0.000 0.809 267 E CB 0.007 29.635 29.700 -0.121 0.000 0.749 267 E HN 0.400 nan 8.360 nan 0.000 0.450 268 M N 0.343 119.895 119.600 -0.080 0.000 2.374 268 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 268 M C 0.517 176.795 176.300 -0.037 0.000 1.067 268 M CA 1.101 56.371 55.300 -0.050 0.000 1.103 268 M CB -0.490 32.095 32.600 -0.026 0.000 1.402 268 M HN 0.025 nan 8.290 nan 0.000 0.444 269 D N -0.606 119.781 120.400 -0.022 0.000 3.118 269 D HA 0.410 5.050 4.640 -0.000 0.000 0.286 269 D C 0.742 177.073 176.300 0.051 0.000 1.255 269 D CA 0.190 54.206 54.000 0.027 0.000 0.748 269 D CB 0.250 41.103 40.800 0.089 0.000 1.332 269 D HN 0.034 nan 8.370 nan 0.000 0.575 270 A N 1.011 123.762 122.820 -0.114 0.000 2.032 270 A HA -0.193 4.126 4.320 -0.000 0.000 0.221 270 A C 1.777 179.423 177.584 0.104 0.000 1.165 270 A CA 1.362 53.271 52.037 -0.213 0.000 0.645 270 A CB -0.218 18.564 19.000 -0.364 0.000 0.807 270 A HN 0.526 nan 8.150 nan 0.000 0.453 271 E N -0.173 120.067 120.200 0.066 0.000 2.274 271 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 271 E C 0.487 177.141 176.600 0.090 0.000 0.996 271 E CA -0.135 56.310 56.400 0.074 0.000 0.840 271 E CB -0.059 29.664 29.700 0.038 0.000 0.772 271 E HN 0.521 nan 8.360 nan 0.000 0.491 272 N N 1.752 120.525 118.700 0.122 0.000 2.431 272 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 272 N C -1.573 173.978 175.510 0.067 0.000 1.184 272 N CA -1.340 51.762 53.050 0.086 0.000 0.943 272 N CB 1.101 39.667 38.487 0.132 0.000 1.080 272 N HN -0.074 nan 8.380 nan 0.000 0.477 273 P HA -0.147 nan 4.420 nan 0.000 0.216 273 P C 1.525 178.794 177.300 -0.052 0.000 1.150 273 P CA 0.994 64.092 63.100 -0.004 0.000 0.837 273 P CB 0.356 32.049 31.700 -0.011 0.000 0.786 274 L N -0.788 120.339 121.223 -0.161 0.000 2.261 274 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 274 L C 2.149 178.879 176.870 -0.233 0.000 1.114 274 L CA 1.308 55.992 54.840 -0.260 0.000 0.777 274 L CB -1.073 40.712 42.059 -0.457 0.000 0.910 274 L HN 0.161 nan 8.230 nan 0.000 0.440 275 H N -1.346 117.798 119.070 0.124 0.000 2.542 275 H HA 0.208 4.764 4.556 -0.000 0.000 0.283 275 H C 0.411 175.725 175.328 -0.024 0.000 1.059 275 H CA -0.281 55.861 56.048 0.156 0.000 1.162 275 H CB 0.175 30.111 29.762 0.290 0.000 1.539 275 H HN 0.244 nan 8.280 nan 0.000 0.543 276 Q N 2.831 122.626 119.800 -0.009 0.000 2.315 276 Q HA 0.070 4.410 4.340 -0.000 0.000 0.289 276 Q C -1.892 174.003 176.000 -0.175 0.000 1.044 276 Q CA -1.246 54.443 55.803 -0.190 0.000 0.920 276 Q CB 0.663 29.356 28.738 -0.074 0.000 1.214 276 Q HN 0.316 nan 8.270 nan 0.000 0.392 277 P HA -0.015 nan 4.420 nan 0.000 0.270 277 P C -0.537 176.736 177.300 -0.046 0.000 1.223 277 P CA -0.146 62.873 63.100 -0.135 0.000 0.785 277 P CB 0.793 32.407 31.700 -0.143 0.000 0.923 278 S N 1.437 117.139 115.700 0.003 0.000 2.456 278 S HA 0.417 4.887 4.470 -0.000 0.000 0.316 278 S C -1.834 172.797 174.600 0.052 0.000 1.089 278 S CA -1.914 56.314 58.200 0.048 0.000 1.101 278 S CB 0.871 64.133 63.200 0.103 0.000 0.995 278 S HN 0.142 nan 8.310 nan 0.000 0.468 279 P HA -0.069 nan 4.420 nan 0.000 0.214 279 P C 1.472 178.807 177.300 0.059 0.000 1.163 279 P CA 1.109 64.232 63.100 0.039 0.000 0.883 279 P CB 0.105 31.820 31.700 0.025 0.000 0.788 280 S N -0.495 115.266 115.700 0.103 0.000 2.359 280 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 280 S C 1.805 176.464 174.600 0.098 0.000 1.035 280 S CA 1.178 59.466 58.200 0.147 0.000 1.018 280 S CB -1.244 62.151 63.200 0.325 0.000 0.876 280 S HN 0.039 nan 8.310 nan 0.000 0.448 281 L N 2.819 124.131 121.223 0.148 0.000 1.994 281 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 281 L C 1.790 178.665 176.870 0.008 0.000 1.071 281 L CA 1.753 56.639 54.840 0.077 0.000 0.745 281 L CB -0.956 41.189 42.059 0.144 0.000 0.892 281 L HN 0.161 nan 8.230 nan 0.000 0.431 282 N N 0.016 118.732 118.700 0.026 0.000 2.104 282 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 282 N C 1.852 177.372 175.510 0.016 0.000 1.024 282 N CA 1.571 54.632 53.050 0.017 0.000 0.853 282 N CB -0.307 38.192 38.487 0.019 0.000 1.008 282 N HN 0.433 nan 8.380 nan 0.000 0.424 283 K N 1.089 121.496 120.400 0.012 0.000 2.009 283 K HA -0.050 4.270 4.320 -0.000 0.000 0.210 283 K C 2.120 178.717 176.600 -0.006 0.000 1.049 283 K CA 0.909 57.200 56.287 0.007 0.000 0.929 283 K CB -0.157 32.347 32.500 0.008 0.000 0.714 283 K HN 0.069 nan 8.250 nan 0.000 0.440 284 L N 0.509 121.702 121.223 -0.050 0.000 2.042 284 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 284 L C 2.391 179.282 176.870 0.035 0.000 1.076 284 L CA 1.015 55.812 54.840 -0.073 0.000 0.749 284 L CB -0.469 41.440 42.059 -0.250 0.000 0.893 284 L HN 0.082 nan 8.230 nan 0.000 0.432 285 V N 0.009 119.962 119.914 0.065 0.000 2.427 285 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 285 V C 2.749 178.981 176.094 0.229 0.000 1.051 285 V CA 1.702 64.121 62.300 0.199 0.000 1.048 285 V CB -0.811 31.042 31.823 0.050 0.000 0.666 285 V HN 0.470 nan 8.190 nan 0.000 0.456 286 A N -0.110 122.773 122.820 0.105 0.000 1.902 286 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 286 A C 2.006 179.623 177.584 0.055 0.000 1.181 286 A CA 1.634 53.718 52.037 0.078 0.000 0.623 286 A CB -0.465 18.560 19.000 0.042 0.000 0.818 286 A HN 0.622 nan 8.150 nan 0.000 0.443 287 E N -0.230 119.988 120.200 0.030 0.000 2.526 287 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 287 E C 0.319 176.884 176.600 -0.059 0.000 1.091 287 E CA 0.147 56.540 56.400 -0.011 0.000 0.880 287 E CB -0.228 29.462 29.700 -0.016 0.000 0.873 287 E HN 0.591 nan 8.360 nan 0.000 0.527 288 N N 1.389 120.060 118.700 -0.049 0.000 2.753 288 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 288 N C -0.964 174.258 175.510 -0.481 0.000 1.097 288 N CA 0.795 53.626 53.050 -0.366 0.000 0.786 288 N CB -0.741 37.519 38.487 -0.379 0.000 1.137 288 N HN 0.208 nan 8.380 nan 0.000 0.566 289 K N 0.797 121.137 120.400 -0.101 0.000 2.142 289 K HA 0.117 4.437 4.320 -0.000 0.000 0.250 289 K C 0.465 177.174 176.600 0.182 0.000 1.148 289 K CA -0.343 55.926 56.287 -0.030 0.000 1.040 289 K CB -0.019 32.468 32.500 -0.022 0.000 1.569 289 K HN 0.052 nan 8.250 nan 0.000 0.361 290 F N 1.073 120.996 119.950 -0.045 0.000 2.811 290 F HA 0.125 4.652 4.527 -0.000 0.000 0.301 290 F C 1.578 177.355 175.800 -0.039 0.000 1.151 290 F CA -0.082 57.889 58.000 -0.049 0.000 1.412 290 F CB -0.666 38.304 39.000 -0.051 0.000 1.113 290 F HN 0.714 nan 8.300 nan 0.000 0.579 291 G N 0.328 109.220 108.800 0.154 0.000 2.384 291 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.200 291 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.200 291 G C 0.870 175.723 174.900 -0.078 0.000 1.205 291 G CA -0.323 44.829 45.100 0.087 0.000 1.116 291 G HN 0.076 nan 8.290 nan 0.000 0.547 292 K N 0.573 120.799 120.400 -0.290 0.000 2.360 292 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 292 K C 2.439 178.930 176.600 -0.182 0.000 1.046 292 K CA 1.449 57.467 56.287 -0.448 0.000 0.940 292 K CB -0.148 32.095 32.500 -0.429 0.000 0.748 292 K HN 0.425 nan 8.250 nan 0.000 0.465 293 K N 0.044 120.393 120.400 -0.086 0.000 2.057 293 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 293 K C 1.878 178.463 176.600 -0.026 0.000 1.049 293 K CA 1.793 58.060 56.287 -0.032 0.000 0.931 293 K CB -0.037 32.491 32.500 0.047 0.000 0.714 293 K HN 0.227 nan 8.250 nan 0.000 0.440 294 T N -2.998 111.542 114.554 -0.024 0.000 3.176 294 T HA 0.281 4.631 4.350 -0.000 0.000 0.263 294 T C 1.033 175.729 174.700 -0.007 0.000 1.021 294 T CA 0.155 62.224 62.100 -0.052 0.000 0.905 294 T CB 0.710 69.493 68.868 -0.142 0.000 1.057 294 T HN 0.347 nan 8.240 nan 0.000 0.558 295 G N 0.946 109.758 108.800 0.020 0.000 2.155 295 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 295 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 295 G C -0.199 174.850 174.900 0.249 0.000 0.983 295 G CA 0.407 45.577 45.100 0.116 0.000 0.676 295 G HN 0.989 nan 8.290 nan 0.000 0.528 296 E N -1.507 118.825 120.200 0.221 0.000 2.537 296 E HA 0.506 4.855 4.350 -0.000 0.000 0.301 296 E C 0.449 177.172 176.600 0.205 0.000 0.990 296 E CA 0.068 56.644 56.400 0.293 0.000 0.828 296 E CB 0.291 30.083 29.700 0.153 0.000 1.243 296 E HN 0.704 nan 8.360 nan 0.000 0.414 297 G N 2.185 111.158 108.800 0.287 0.000 3.190 297 G HA2 0.195 4.155 3.960 -0.000 0.000 0.191 297 G HA3 0.195 4.155 3.960 -0.000 0.000 0.191 297 G C 0.041 174.954 174.900 0.022 0.000 1.523 297 G CA -0.211 44.972 45.100 0.138 0.000 0.842 297 G HN 0.401 nan 8.290 nan 0.000 0.782 298 F N 0.010 120.006 119.950 0.078 0.000 2.456 298 F HA 0.382 4.909 4.527 -0.000 0.000 0.298 298 F C 0.369 175.986 175.800 -0.305 0.000 1.104 298 F CA 0.385 58.292 58.000 -0.155 0.000 1.435 298 F CB 0.125 38.950 39.000 -0.292 0.000 1.078 298 F HN -0.032 nan 8.300 nan 0.000 0.546 299 Y N -0.256 120.217 120.300 0.287 0.000 2.549 299 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 299 Y C 0.054 175.918 175.900 -0.059 0.000 1.053 299 Y CA -2.143 55.962 58.100 0.009 0.000 1.105 299 Y CB 0.943 39.285 38.460 -0.197 0.000 1.258 299 Y HN -0.370 nan 8.280 nan 0.000 0.478 300 K N 1.476 121.872 120.400 -0.007 0.000 2.156 300 K HA 0.470 4.790 4.320 -0.000 0.000 0.271 300 K C -1.852 174.623 176.600 -0.208 0.000 0.995 300 K CA -0.355 55.938 56.287 0.009 0.000 0.890 300 K CB 0.561 33.078 32.500 0.027 0.000 1.073 300 K HN 0.589 nan 8.250 nan 0.000 0.454 301 Y N 1.578 121.935 120.300 0.094 0.000 2.509 301 Y HA 0.244 4.794 4.550 -0.000 0.000 0.341 301 Y C 0.009 175.939 175.900 0.050 0.000 1.038 301 Y CA -1.001 57.144 58.100 0.076 0.000 1.089 301 Y CB 1.278 39.792 38.460 0.091 0.000 1.241 301 Y HN 0.421 nan 8.280 nan 0.000 0.468 302 K N 1.671 122.177 120.400 0.176 0.000 2.307 302 K HA 0.095 4.415 4.320 -0.000 0.000 0.285 302 K C 0.034 176.699 176.600 0.108 0.000 1.073 302 K CA 0.206 56.557 56.287 0.107 0.000 0.996 302 K CB -0.578 31.969 32.500 0.077 0.000 0.994 302 K HN 1.025 nan 8.250 nan 0.000 0.452 303 H N 2.395 121.516 119.070 0.085 0.000 3.342 303 H HA 0.052 4.608 4.556 -0.000 0.000 0.233 303 H C 0.887 176.244 175.328 0.049 0.000 0.967 303 H CA 0.802 56.887 56.048 0.062 0.000 1.404 303 H CB -1.408 28.379 29.762 0.042 0.000 1.560 303 H HN 0.914 nan 8.280 nan 0.000 0.510 304 H N 0.000 119.101 119.070 0.051 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.072 56.048 0.041 0.000 1.023 304 H CB 0.000 29.785 29.762 0.037 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496