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 2v7u_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE GREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 P HA 0.351 nan 4.420 nan 0.000 0.271 9 P C -0.714 176.574 177.300 -0.020 0.000 1.218 9 P CA 0.199 63.286 63.100 -0.023 0.000 0.780 9 P CB 0.570 32.248 31.700 -0.037 0.000 0.901 10 I N 2.609 123.156 120.570 -0.039 0.000 2.465 10 I HA 0.399 4.570 4.170 0.001 0.000 0.291 10 I C 0.106 176.137 176.117 -0.144 0.000 1.014 10 I CA -0.902 60.376 61.300 -0.038 0.000 1.093 10 I CB 1.796 39.828 38.000 0.053 0.000 1.267 10 I HN 0.146 nan 8.210 nan 0.000 0.431 11 I N 5.306 125.787 120.570 -0.147 0.000 2.362 11 I HA 0.516 4.687 4.170 0.001 0.000 0.289 11 I C 0.166 176.190 176.117 -0.154 0.000 0.994 11 I CA -0.490 60.686 61.300 -0.207 0.000 1.158 11 I CB 1.796 39.671 38.000 -0.208 0.000 1.315 11 I HN 0.599 nan 8.210 nan 0.000 0.451 12 A N 6.911 129.565 122.820 -0.276 0.000 2.260 12 A HA 0.614 4.934 4.320 0.001 0.000 0.314 12 A C -1.051 176.601 177.584 0.114 0.000 1.257 12 A CA -0.235 51.723 52.037 -0.130 0.000 0.871 12 A CB 0.420 19.146 19.000 -0.457 0.000 1.166 12 A HN 0.523 nan 8.150 nan 0.000 0.522 13 F N 4.501 124.458 119.950 0.012 0.000 2.427 13 F HA 0.612 5.139 4.527 0.001 0.000 0.348 13 F C -0.546 175.281 175.800 0.045 0.000 1.125 13 F CA -1.726 56.320 58.000 0.077 0.000 0.989 13 F CB 1.697 40.779 39.000 0.136 0.000 1.165 13 F HN 0.483 nan 8.300 nan 0.000 0.442 14 M N 6.652 126.283 119.600 0.052 0.000 2.253 14 M HA 0.478 4.958 4.480 0.001 0.000 0.314 14 M C -1.210 175.009 176.300 -0.135 0.000 1.019 14 M CA -0.001 55.199 55.300 -0.167 0.000 0.932 14 M CB 1.295 33.919 32.600 0.040 0.000 1.606 14 M HN 0.751 nan 8.290 nan 0.000 0.430 15 S N 2.725 118.308 115.700 -0.194 0.000 2.720 15 S HA 0.632 5.103 4.470 0.001 0.000 0.287 15 S C -0.374 174.254 174.600 0.046 0.000 1.168 15 S CA -0.539 57.660 58.200 -0.002 0.000 0.832 15 S CB 1.741 64.904 63.200 -0.062 0.000 1.166 15 S HN 0.671 nan 8.310 nan 0.000 0.493 16 D N 0.014 120.446 120.400 0.053 0.000 2.427 16 D HA 0.184 4.825 4.640 0.001 0.000 0.224 16 D C 1.066 177.344 176.300 -0.037 0.000 1.157 16 D CA -0.262 53.727 54.000 -0.018 0.000 0.828 16 D CB -0.469 40.280 40.800 -0.086 0.000 0.974 16 D HN 0.468 nan 8.370 nan 0.000 0.498 17 L N 0.009 121.236 121.223 0.006 0.000 2.395 17 L HA 0.221 4.562 4.340 0.001 0.000 0.218 17 L C 1.461 178.298 176.870 -0.056 0.000 1.130 17 L CA 0.546 55.369 54.840 -0.028 0.000 0.826 17 L CB -0.632 41.427 42.059 0.000 0.000 0.941 17 L HN 0.346 nan 8.230 nan 0.000 0.451 18 G N 0.562 109.343 108.800 -0.032 0.000 2.750 18 G HA2 -0.288 3.672 3.960 0.001 0.000 0.228 18 G HA3 -0.288 3.672 3.960 0.001 0.000 0.228 18 G C 0.250 175.124 174.900 -0.044 0.000 1.367 18 G CA -0.070 45.009 45.100 -0.034 0.000 0.871 18 G HN 0.249 nan 8.290 nan 0.000 0.560 19 T N -4.193 110.340 114.554 -0.036 0.000 3.487 19 T HA 0.499 4.849 4.350 0.001 0.000 0.287 19 T C 1.238 175.919 174.700 -0.031 0.000 1.004 19 T CA 1.048 63.126 62.100 -0.036 0.000 0.977 19 T CB 0.120 68.981 68.868 -0.013 0.000 1.180 19 T HN 1.679 nan 8.240 nan 0.000 0.490 20 T N -1.559 112.974 114.554 -0.035 0.000 3.040 20 T HA 0.265 4.616 4.350 0.001 0.000 0.250 20 T C 0.363 175.050 174.700 -0.022 0.000 1.058 20 T CA 0.253 62.335 62.100 -0.030 0.000 0.988 20 T CB 0.066 68.912 68.868 -0.037 0.000 0.993 20 T HN 0.602 nan 8.240 nan 0.000 0.519 21 D N 0.718 121.107 120.400 -0.019 0.000 2.958 21 D HA 0.146 4.786 4.640 0.001 0.000 0.306 21 D C -0.455 175.850 176.300 0.009 0.000 1.226 21 D CA -0.458 53.539 54.000 -0.005 0.000 1.032 21 D CB 0.176 40.972 40.800 -0.008 0.000 1.400 21 D HN 0.049 nan 8.370 nan 0.000 0.587 22 D N -0.704 119.714 120.400 0.030 0.000 2.325 22 D HA 0.058 4.698 4.640 0.001 0.000 0.225 22 D C 0.766 177.126 176.300 0.099 0.000 1.096 22 D CA -0.104 53.928 54.000 0.053 0.000 0.844 22 D CB 0.101 40.934 40.800 0.055 0.000 0.925 22 D HN 0.161 nan 8.370 nan 0.000 0.513 23 S N 0.167 115.932 115.700 0.108 0.000 2.353 23 S HA -0.130 4.340 4.470 0.001 0.000 0.222 23 S C 2.165 176.932 174.600 0.277 0.000 1.035 23 S CA 0.988 59.335 58.200 0.246 0.000 1.025 23 S CB -0.237 63.042 63.200 0.131 0.000 0.902 23 S HN 0.226 nan 8.310 nan 0.000 0.440 24 V N 1.964 121.948 119.914 0.117 0.000 2.427 24 V HA -0.173 3.947 4.120 0.001 0.000 0.248 24 V C 2.614 178.797 176.094 0.149 0.000 1.051 24 V CA 1.579 63.940 62.300 0.102 0.000 1.048 24 V CB -1.210 30.470 31.823 -0.237 0.000 0.666 24 V HN 0.540 nan 8.190 nan 0.000 0.456 25 A N -0.853 122.026 122.820 0.098 0.000 1.940 25 A HA -0.297 4.023 4.320 0.001 0.000 0.219 25 A C 2.179 179.813 177.584 0.083 0.000 1.176 25 A CA 1.956 54.050 52.037 0.095 0.000 0.631 25 A CB -0.449 18.596 19.000 0.074 0.000 0.814 25 A HN 0.632 nan 8.150 nan 0.000 0.446 26 Q N -0.925 118.927 119.800 0.086 0.000 2.050 26 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 26 Q C 2.378 178.350 176.000 -0.047 0.000 0.980 26 Q CA 1.762 57.585 55.803 0.033 0.000 0.840 26 Q CB -0.484 28.293 28.738 0.065 0.000 0.898 26 Q HN 0.784 nan 8.270 nan 0.000 0.424 27 C N 0.883 120.156 119.300 -0.045 0.000 2.413 27 C HA -0.147 4.313 4.460 0.001 0.000 0.276 27 C C 2.471 177.347 174.990 -0.190 0.000 1.236 27 C CA 0.789 59.715 59.018 -0.152 0.000 1.735 27 C CB -0.757 26.938 27.740 -0.075 0.000 2.031 27 C HN 0.473 nan 8.230 nan 0.000 0.474 28 K N 0.634 120.987 120.400 -0.080 0.000 2.032 28 K HA -0.091 4.229 4.320 0.001 0.000 0.209 28 K C 2.292 178.883 176.600 -0.015 0.000 1.048 28 K CA 1.693 57.925 56.287 -0.091 0.000 0.927 28 K CB -0.617 31.947 32.500 0.107 0.000 0.712 28 K HN 0.597 nan 8.250 nan 0.000 0.441 29 G N 1.485 110.331 108.800 0.076 0.000 2.476 29 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 29 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 29 G C 1.475 176.387 174.900 0.021 0.000 1.164 29 G CA 0.841 46.005 45.100 0.106 0.000 0.768 29 G HN 0.120 nan 8.290 nan 0.000 0.560 30 L N -0.347 120.830 121.223 -0.075 0.000 2.093 30 L HA -0.010 4.330 4.340 0.001 0.000 0.208 30 L C 3.109 179.869 176.870 -0.184 0.000 1.085 30 L CA 0.815 55.580 54.840 -0.126 0.000 0.755 30 L CB -0.283 41.678 42.059 -0.163 0.000 0.904 30 L HN 0.250 nan 8.230 nan 0.000 0.435 31 M N -1.560 117.881 119.600 -0.266 0.000 2.080 31 M HA -0.248 4.233 4.480 0.001 0.000 0.260 31 M C 2.302 178.404 176.300 -0.329 0.000 1.068 31 M CA 2.026 57.104 55.300 -0.370 0.000 1.109 31 M CB -0.518 31.767 32.600 -0.524 0.000 1.342 31 M HN 0.112 nan 8.290 nan 0.000 0.405 32 Y N -0.135 120.104 120.300 -0.103 0.000 2.293 32 Y HA -0.128 4.422 4.550 0.001 0.000 0.291 32 Y C 2.790 178.641 175.900 -0.082 0.000 1.137 32 Y CA 1.218 59.271 58.100 -0.078 0.000 1.202 32 Y CB -0.985 37.444 38.460 -0.052 0.000 0.990 32 Y HN 0.210 nan 8.280 nan 0.000 0.537 33 S N 0.098 115.824 115.700 0.045 0.000 2.370 33 S HA -0.179 4.292 4.470 0.001 0.000 0.226 33 S C 2.010 176.568 174.600 -0.070 0.000 1.033 33 S CA 1.687 59.878 58.200 -0.014 0.000 1.011 33 S CB -0.451 62.727 63.200 -0.037 0.000 0.852 33 S HN 0.384 nan 8.310 nan 0.000 0.457 34 I N -0.690 119.792 120.570 -0.147 0.000 2.585 34 I HA 0.055 4.225 4.170 0.001 0.000 0.254 34 I C 0.852 176.857 176.117 -0.187 0.000 1.129 34 I CA 0.476 61.628 61.300 -0.245 0.000 1.455 34 I CB 0.310 38.023 38.000 -0.478 0.000 1.111 34 I HN 0.259 nan 8.210 nan 0.000 0.433 35 C N 2.260 121.474 119.300 -0.144 0.000 2.816 35 C HA 0.389 4.850 4.460 0.001 0.000 0.255 35 C C -1.345 173.636 174.990 -0.015 0.000 1.141 35 C CA -1.721 57.243 59.018 -0.090 0.000 1.554 35 C CB -0.362 27.305 27.740 -0.123 0.000 1.778 35 C HN 0.110 nan 8.230 nan 0.000 0.429 36 P HA -0.152 nan 4.420 nan 0.000 0.216 36 P C 0.942 178.302 177.300 0.099 0.000 1.150 36 P CA 1.701 64.844 63.100 0.072 0.000 0.843 36 P CB 0.082 31.801 31.700 0.031 0.000 0.787 37 D N -1.586 118.848 120.400 0.056 0.000 2.328 37 D HA 0.005 4.645 4.640 0.001 0.000 0.226 37 D C 0.618 176.959 176.300 0.069 0.000 1.066 37 D CA -0.181 53.853 54.000 0.056 0.000 0.861 37 D CB -0.913 39.903 40.800 0.026 0.000 0.912 37 D HN 0.009 nan 8.370 nan 0.000 0.521 38 V N 0.664 120.620 119.914 0.070 0.000 2.843 38 V HA 0.139 4.260 4.120 0.001 0.000 0.305 38 V C 0.072 176.234 176.094 0.113 0.000 1.065 38 V CA 0.331 62.646 62.300 0.024 0.000 1.116 38 V CB 1.256 33.014 31.823 -0.108 0.000 0.968 38 V HN 0.202 nan 8.190 nan 0.000 0.487 39 T N 5.736 120.331 114.554 0.068 0.000 2.770 39 T HA 0.467 4.817 4.350 0.001 0.000 0.283 39 T C -0.534 174.198 174.700 0.053 0.000 0.988 39 T CA -0.271 61.899 62.100 0.117 0.000 0.957 39 T CB 1.281 70.214 68.868 0.109 0.000 0.930 39 T HN 0.486 nan 8.240 nan 0.000 0.443 40 V N 4.626 124.582 119.914 0.070 0.000 2.383 40 V HA 0.382 4.502 4.120 0.001 0.000 0.275 40 V C 0.028 176.208 176.094 0.143 0.000 1.036 40 V CA -0.684 61.634 62.300 0.031 0.000 0.889 40 V CB 1.387 33.169 31.823 -0.068 0.000 0.985 40 V HN 0.670 nan 8.190 nan 0.000 0.459 41 V N 4.194 124.204 119.914 0.160 0.000 2.370 41 V HA 0.360 4.480 4.120 0.001 0.000 0.283 41 V C -0.133 176.094 176.094 0.222 0.000 1.023 41 V CA -0.812 61.618 62.300 0.216 0.000 0.857 41 V CB 1.660 33.676 31.823 0.323 0.000 0.985 41 V HN 0.779 nan 8.190 nan 0.000 0.443 42 D N 3.457 123.983 120.400 0.210 0.000 2.348 42 D HA 0.220 4.860 4.640 0.001 0.000 0.253 42 D C 0.784 177.112 176.300 0.047 0.000 1.161 42 D CA 0.008 54.102 54.000 0.157 0.000 0.876 42 D CB 2.437 43.349 40.800 0.187 0.000 1.160 42 D HN 0.237 nan 8.370 nan 0.000 0.459 43 V N 1.624 121.500 119.914 -0.063 0.000 2.278 43 V HA -0.002 4.118 4.120 0.001 0.000 0.238 43 V C 0.959 176.931 176.094 -0.204 0.000 1.039 43 V CA 0.763 63.033 62.300 -0.050 0.000 1.017 43 V CB 0.324 32.151 31.823 0.006 0.000 0.657 43 V HN 0.742 nan 8.190 nan 0.000 0.462 44 C N -1.406 117.637 119.300 -0.429 0.000 3.283 44 C HA 0.513 4.973 4.460 0.001 0.000 0.359 44 C C -0.148 174.430 174.990 -0.688 0.000 1.160 44 C CA -0.561 58.178 59.018 -0.465 0.000 1.232 44 C CB 0.910 28.384 27.740 -0.444 0.000 1.571 44 C HN 0.614 nan 8.230 nan 0.000 0.522 45 H N 2.068 121.046 119.070 -0.154 0.000 3.052 45 H HA 0.163 4.719 4.556 0.001 0.000 0.257 45 H C 1.365 176.623 175.328 -0.116 0.000 1.193 45 H CA 0.893 56.849 56.048 -0.153 0.000 1.072 45 H CB 0.564 30.228 29.762 -0.163 0.000 1.685 45 H HN 0.718 nan 8.280 nan 0.000 0.630 46 S N 0.170 115.838 115.700 -0.053 0.000 2.539 46 S HA 0.074 4.545 4.470 0.001 0.000 0.221 46 S C 1.049 175.635 174.600 -0.022 0.000 0.987 46 S CA -0.607 57.558 58.200 -0.058 0.000 0.929 46 S CB -0.205 62.935 63.200 -0.100 0.000 0.832 46 S HN 0.299 nan 8.310 nan 0.000 0.492 47 M N 1.525 121.155 119.600 0.051 0.000 2.252 47 M HA 0.232 4.713 4.480 0.001 0.000 0.329 47 M C -0.335 175.953 176.300 -0.021 0.000 1.101 47 M CA 0.236 55.623 55.300 0.145 0.000 1.117 47 M CB -0.629 32.097 32.600 0.209 0.000 1.563 47 M HN -0.101 nan 8.290 nan 0.000 0.445 48 T N 3.840 118.372 114.554 -0.036 0.000 2.831 48 T HA 0.171 4.521 4.350 0.001 0.000 0.291 48 T C -2.249 172.311 174.700 -0.233 0.000 0.981 48 T CA -0.457 61.564 62.100 -0.132 0.000 1.174 48 T CB -0.551 68.266 68.868 -0.085 0.000 0.929 48 T HN 0.522 nan 8.240 nan 0.000 0.532 49 P HA -0.051 nan 4.420 nan 0.000 0.265 49 P C 0.328 177.230 177.300 -0.664 0.000 1.193 49 P CA 0.092 62.664 63.100 -0.880 0.000 0.765 49 P CB 0.155 30.835 31.700 -1.699 0.000 0.823 50 W N -0.310 121.000 121.300 0.016 0.000 2.062 50 W HA -0.168 4.492 4.660 0.001 0.000 0.257 50 W C -0.073 176.431 176.519 -0.026 0.000 1.024 50 W CA 0.340 57.688 57.345 0.004 0.000 0.471 50 W CB -2.295 27.167 29.460 0.004 0.000 2.039 50 W HN 0.361 nan 8.180 nan 0.000 1.321 51 D N 1.940 122.379 120.400 0.064 0.000 2.494 51 D HA 0.346 4.987 4.640 0.001 0.000 0.217 51 D C 1.410 177.664 176.300 -0.076 0.000 1.153 51 D CA 0.639 54.626 54.000 -0.022 0.000 0.954 51 D CB 0.630 41.392 40.800 -0.063 0.000 1.034 51 D HN -0.022 nan 8.370 nan 0.000 0.518 52 V N 1.746 121.616 119.914 -0.073 0.000 2.515 52 V HA -0.176 3.944 4.120 0.001 0.000 0.250 52 V C 1.708 177.682 176.094 -0.200 0.000 1.058 52 V CA 1.222 63.489 62.300 -0.055 0.000 1.064 52 V CB -0.559 31.305 31.823 0.068 0.000 0.675 52 V HN 0.184 nan 8.190 nan 0.000 0.461 53 E N 0.922 120.806 120.200 -0.526 0.000 2.110 53 E HA -0.181 4.169 4.350 0.001 0.000 0.193 53 E C 2.227 178.626 176.600 -0.335 0.000 0.988 53 E CA 1.690 57.672 56.400 -0.697 0.000 0.804 53 E CB -0.318 28.929 29.700 -0.755 0.000 0.745 53 E HN 0.871 nan 8.360 nan 0.000 0.458 54 E N 0.027 120.044 120.200 -0.305 0.000 2.047 54 E HA -0.130 4.220 4.350 0.001 0.000 0.191 54 E C 2.205 178.472 176.600 -0.554 0.000 0.987 54 E CA 1.127 57.288 56.400 -0.398 0.000 0.799 54 E CB -0.317 29.201 29.700 -0.304 0.000 0.752 54 E HN 0.289 nan 8.360 nan 0.000 0.449 55 G N 0.879 109.512 108.800 -0.278 0.000 2.469 55 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 55 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 55 G C 1.670 176.533 174.900 -0.062 0.000 1.150 55 G CA 1.110 46.140 45.100 -0.117 0.000 0.763 55 G HN 0.432 nan 8.290 nan 0.000 0.561 56 A N 0.851 123.659 122.820 -0.021 0.000 1.908 56 A HA -0.064 4.256 4.320 0.001 0.000 0.218 56 A C 2.445 180.048 177.584 0.032 0.000 1.181 56 A CA 1.677 53.762 52.037 0.080 0.000 0.627 56 A CB -0.395 18.773 19.000 0.279 0.000 0.818 56 A HN 0.392 nan 8.150 nan 0.000 0.445 57 R N -1.753 118.692 120.500 -0.092 0.000 2.148 57 R HA -0.116 4.224 4.340 0.001 0.000 0.227 57 R C 1.435 177.799 176.300 0.106 0.000 1.103 57 R CA 1.412 57.486 56.100 -0.044 0.000 0.983 57 R CB -0.368 29.848 30.300 -0.141 0.000 0.874 57 R HN 0.658 nan 8.270 nan 0.000 0.451 58 Y N 0.293 120.650 120.300 0.096 0.000 2.546 58 Y HA 0.046 4.596 4.550 0.001 0.000 0.287 58 Y C 1.909 177.865 175.900 0.094 0.000 1.158 58 Y CA -0.033 58.120 58.100 0.088 0.000 1.307 58 Y CB -0.212 38.274 38.460 0.043 0.000 1.036 58 Y HN 0.151 nan 8.280 nan 0.000 0.532 59 I N -5.706 114.999 120.570 0.225 0.000 4.471 59 I HA 0.156 4.326 4.170 0.001 0.000 0.326 59 I C 1.655 177.852 176.117 0.134 0.000 1.300 59 I CA 0.281 61.688 61.300 0.177 0.000 1.237 59 I CB -0.368 37.774 38.000 0.237 0.000 1.195 59 I HN -0.184 nan 8.210 nan 0.000 0.427 60 V N 2.635 122.633 119.914 0.140 0.000 2.515 60 V HA -0.183 3.937 4.120 0.001 0.000 0.250 60 V C 1.684 177.942 176.094 0.274 0.000 1.058 60 V CA 2.501 64.901 62.300 0.167 0.000 1.064 60 V CB -0.496 31.410 31.823 0.139 0.000 0.675 60 V HN 0.450 nan 8.190 nan 0.000 0.461 61 D N -0.582 119.972 120.400 0.256 0.000 2.340 61 D HA 0.072 4.712 4.640 0.001 0.000 0.220 61 D C 1.966 178.516 176.300 0.415 0.000 1.039 61 D CA 0.350 54.549 54.000 0.332 0.000 0.866 61 D CB 0.229 41.242 40.800 0.356 0.000 0.913 61 D HN 0.422 nan 8.370 nan 0.000 0.523 62 L N 0.902 122.270 121.223 0.242 0.000 2.027 62 L HA -0.091 4.250 4.340 0.001 0.000 0.206 62 L C -0.406 176.659 176.870 0.325 0.000 1.074 62 L CA 1.268 56.276 54.840 0.279 0.000 0.745 62 L CB -1.636 40.281 42.059 -0.237 0.000 0.898 62 L HN -0.007 nan 8.230 nan 0.000 0.433 63 P HA -0.221 nan 4.420 nan 0.000 0.216 63 P C 1.269 178.504 177.300 -0.108 0.000 1.153 63 P CA 1.501 64.380 63.100 -0.369 0.000 0.858 63 P CB -0.201 31.085 31.700 -0.690 0.000 0.789 64 R N -1.276 119.243 120.500 0.032 0.000 2.189 64 R HA -0.046 4.294 4.340 0.001 0.000 0.223 64 R C 1.535 177.809 176.300 -0.044 0.000 1.092 64 R CA 1.324 57.455 56.100 0.051 0.000 0.989 64 R CB -1.337 28.986 30.300 0.038 0.000 0.876 64 R HN 0.151 nan 8.270 nan 0.000 0.457 65 F N 0.169 120.281 119.950 0.271 0.000 2.615 65 F HA 0.241 4.768 4.527 0.001 0.000 0.297 65 F C 0.490 176.313 175.800 0.038 0.000 1.124 65 F CA 0.167 58.249 58.000 0.135 0.000 1.451 65 F CB 0.040 39.072 39.000 0.053 0.000 1.103 65 F HN -0.161 nan 8.300 nan 0.000 0.569 66 F N 0.263 120.470 119.950 0.428 0.000 2.458 66 F HA 0.440 4.968 4.527 0.001 0.000 0.330 66 F C -2.064 173.986 175.800 0.417 0.000 1.082 66 F CA -3.060 55.188 58.000 0.413 0.000 0.995 66 F CB 0.527 39.786 39.000 0.432 0.000 1.170 66 F HN -0.387 nan 8.300 nan 0.000 0.478 67 P HA 0.022 nan 4.420 nan 0.000 0.266 67 P C -0.939 176.486 177.300 0.208 0.000 1.195 67 P CA -0.105 63.145 63.100 0.251 0.000 0.768 67 P CB 0.397 32.180 31.700 0.139 0.000 0.838 68 E N 1.292 121.500 120.200 0.014 0.000 2.502 68 E HA 0.253 4.604 4.350 0.001 0.000 0.261 68 E C 1.492 177.935 176.600 -0.261 0.000 0.974 68 E CA 1.896 58.096 56.400 -0.333 0.000 0.936 68 E CB -0.431 29.129 29.700 -0.234 0.000 0.926 68 E HN 0.746 nan 8.360 nan 0.000 0.459 69 G N 2.384 110.952 108.800 -0.387 0.000 2.194 69 G HA2 -0.278 3.682 3.960 0.001 0.000 0.236 69 G HA3 -0.278 3.682 3.960 0.001 0.000 0.236 69 G C 0.470 175.276 174.900 -0.158 0.000 0.987 69 G CA 0.063 45.042 45.100 -0.202 0.000 0.635 69 G HN 0.571 nan 8.290 nan 0.000 0.520 70 T N 1.183 115.649 114.554 -0.146 0.000 2.928 70 T HA 0.416 4.766 4.350 0.001 0.000 0.305 70 T C 0.525 174.995 174.700 -0.382 0.000 1.035 70 T CA 0.408 62.371 62.100 -0.229 0.000 1.145 70 T CB 1.987 70.733 68.868 -0.203 0.000 0.963 70 T HN 0.522 nan 8.240 nan 0.000 0.545 71 V N 4.561 124.205 119.914 -0.450 0.000 2.398 71 V HA 0.393 4.514 4.120 0.001 0.000 0.286 71 V C -0.455 175.267 176.094 -0.619 0.000 1.026 71 V CA -0.758 61.313 62.300 -0.383 0.000 0.868 71 V CB 0.741 32.452 31.823 -0.187 0.000 0.982 71 V HN 0.713 nan 8.190 nan 0.000 0.443 72 F N 3.378 123.146 119.950 -0.304 0.000 2.371 72 F HA 0.639 5.166 4.527 0.001 0.000 0.363 72 F C 0.692 176.417 175.800 -0.124 0.000 1.122 72 F CA -0.478 57.300 58.000 -0.370 0.000 1.129 72 F CB 1.178 39.632 39.000 -0.911 0.000 1.173 72 F HN 0.519 nan 8.300 nan 0.000 0.489 73 A N 2.863 125.762 122.820 0.131 0.000 2.280 73 A HA 0.638 4.958 4.320 0.001 0.000 0.320 73 A C -0.074 177.737 177.584 0.379 0.000 1.366 73 A CA -0.422 51.741 52.037 0.210 0.000 0.938 73 A CB -0.126 18.927 19.000 0.087 0.000 1.157 73 A HN 0.700 nan 8.150 nan 0.000 0.536 74 T N -0.563 114.192 114.554 0.336 0.000 2.881 74 T HA 0.696 5.046 4.350 0.001 0.000 0.291 74 T C -0.630 174.237 174.700 0.277 0.000 0.990 74 T CA -0.502 61.783 62.100 0.309 0.000 0.976 74 T CB 1.580 70.633 68.868 0.309 0.000 0.970 74 T HN 0.797 nan 8.240 nan 0.000 0.438 75 T N 1.668 116.381 114.554 0.265 0.000 3.172 75 T HA 0.605 4.955 4.350 0.001 0.000 0.320 75 T C -1.348 173.485 174.700 0.223 0.000 1.085 75 T CA -0.332 61.932 62.100 0.275 0.000 1.052 75 T CB 1.844 70.975 68.868 0.439 0.000 1.107 75 T HN 0.964 nan 8.240 nan 0.000 0.458 76 T N 4.172 118.833 114.554 0.180 0.000 2.881 76 T HA 0.599 4.949 4.350 0.001 0.000 0.290 76 T C -1.603 173.243 174.700 0.242 0.000 1.000 76 T CA -0.359 61.866 62.100 0.208 0.000 0.978 76 T CB 1.023 69.973 68.868 0.136 0.000 0.997 76 T HN 0.667 nan 8.240 nan 0.000 0.443 77 Y N 6.506 126.967 120.300 0.269 0.000 2.470 77 Y HA 0.309 4.859 4.550 0.001 0.000 0.352 77 Y C -1.597 174.429 175.900 0.210 0.000 0.967 77 Y CA -2.040 56.206 58.100 0.243 0.000 1.121 77 Y CB 1.545 40.165 38.460 0.268 0.000 1.149 77 Y HN 0.571 nan 8.280 nan 0.000 0.641 78 P HA -0.129 nan 4.420 nan 0.000 0.225 78 P C 0.956 178.284 177.300 0.047 0.000 1.148 78 P CA 1.073 64.237 63.100 0.105 0.000 0.779 78 P CB 0.319 31.950 31.700 -0.114 0.000 0.780 79 A N -0.316 122.597 122.820 0.155 0.000 2.327 79 A HA 0.109 4.429 4.320 0.001 0.000 0.228 79 A C 1.042 178.663 177.584 0.062 0.000 1.275 79 A CA 0.027 52.131 52.037 0.111 0.000 0.875 79 A CB -1.358 17.727 19.000 0.141 0.000 0.925 79 A HN 0.170 nan 8.150 nan 0.000 0.493 80 T N -0.405 114.159 114.554 0.017 0.000 2.933 80 T HA 0.347 4.697 4.350 0.001 0.000 0.306 80 T C 1.463 175.716 174.700 -0.744 0.000 1.045 80 T CA 1.608 63.416 62.100 -0.486 0.000 1.143 80 T CB 0.037 68.771 68.868 -0.223 0.000 1.003 80 T HN 1.688 nan 8.240 nan 0.000 0.540 81 G N 3.156 110.973 108.800 -1.637 0.000 2.179 81 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 81 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 81 G C 0.355 175.056 174.900 -0.331 0.000 0.977 81 G CA 0.852 45.475 45.100 -0.796 0.000 0.641 81 G HN 1.331 nan 8.290 nan 0.000 0.533 82 T N -3.145 111.244 114.554 -0.274 0.000 2.880 82 T HA 0.600 4.950 4.350 0.001 0.000 0.279 82 T C 1.714 176.492 174.700 0.130 0.000 0.990 82 T CA 0.968 63.053 62.100 -0.024 0.000 0.938 82 T CB 1.120 69.988 68.868 0.000 0.000 1.206 82 T HN 0.884 nan 8.240 nan 0.000 0.573 83 T N -2.358 112.266 114.554 0.117 0.000 3.160 83 T HA 0.107 4.458 4.350 0.001 0.000 0.257 83 T C 1.028 175.829 174.700 0.167 0.000 1.147 83 T CA 0.352 62.534 62.100 0.137 0.000 1.064 83 T CB -0.772 68.148 68.868 0.086 0.000 0.949 83 T HN 0.731 nan 8.240 nan 0.000 0.526 84 T N 2.434 117.112 114.554 0.206 0.000 2.937 84 T HA 0.265 4.616 4.350 0.001 0.000 0.316 84 T C -0.150 174.723 174.700 0.288 0.000 1.079 84 T CA -0.247 61.992 62.100 0.232 0.000 1.131 84 T CB 0.133 69.159 68.868 0.263 0.000 1.000 84 T HN 0.231 nan 8.240 nan 0.000 0.549 85 R N 2.759 123.387 120.500 0.213 0.000 2.744 85 R HA 0.453 4.793 4.340 0.001 0.000 0.279 85 R C -0.134 176.279 176.300 0.188 0.000 0.977 85 R CA -0.711 55.496 56.100 0.178 0.000 0.906 85 R CB 1.879 32.236 30.300 0.096 0.000 1.197 85 R HN 0.675 nan 8.270 nan 0.000 0.463 86 S N 0.202 116.025 115.700 0.205 0.000 2.589 86 S HA 0.184 4.654 4.470 0.001 0.000 0.265 86 S C -0.082 174.581 174.600 0.105 0.000 1.342 86 S CA -0.551 57.755 58.200 0.176 0.000 1.005 86 S CB 1.056 64.384 63.200 0.214 0.000 0.909 86 S HN 0.369 nan 8.310 nan 0.000 0.555 87 V N 0.848 120.810 119.914 0.079 0.000 2.581 87 V HA 0.803 4.924 4.120 0.001 0.000 0.303 87 V C -0.518 175.634 176.094 0.096 0.000 1.041 87 V CA -0.637 61.699 62.300 0.060 0.000 0.907 87 V CB 1.226 33.044 31.823 -0.009 0.000 0.994 87 V HN 0.970 nan 8.190 nan 0.000 0.442 88 A N 6.326 129.225 122.820 0.132 0.000 2.319 88 A HA 0.815 5.136 4.320 0.001 0.000 0.310 88 A C -0.750 176.954 177.584 0.200 0.000 1.152 88 A CA -0.238 51.906 52.037 0.178 0.000 0.783 88 A CB 1.483 20.600 19.000 0.195 0.000 1.184 88 A HN 1.846 nan 8.150 nan 0.000 0.474 89 V N 0.458 120.487 119.914 0.191 0.000 2.656 89 V HA 0.751 4.872 4.120 0.001 0.000 0.307 89 V C -0.220 176.033 176.094 0.266 0.000 1.051 89 V CA -0.995 61.410 62.300 0.175 0.000 0.893 89 V CB 1.566 33.400 31.823 0.018 0.000 0.999 89 V HN 0.974 nan 8.190 nan 0.000 0.426 90 R N 5.253 125.922 120.500 0.282 0.000 2.202 90 R HA 0.624 4.965 4.340 0.001 0.000 0.334 90 R C 0.040 176.522 176.300 0.303 0.000 1.036 90 R CA -0.619 55.650 56.100 0.282 0.000 0.878 90 R CB 0.942 31.388 30.300 0.242 0.000 1.067 90 R HN 0.991 nan 8.270 nan 0.000 0.457 91 I N 1.054 121.824 120.570 0.333 0.000 2.945 91 I HA 0.197 4.368 4.170 0.001 0.000 0.292 91 I C 0.691 176.978 176.117 0.284 0.000 1.093 91 I CA -0.618 60.873 61.300 0.317 0.000 1.336 91 I CB 1.176 39.355 38.000 0.299 0.000 1.435 91 I HN 0.685 nan 8.210 nan 0.000 0.593 92 K N 1.311 121.864 120.400 0.256 0.000 2.118 92 K HA 0.127 4.448 4.320 0.001 0.000 0.214 92 K C 0.401 177.148 176.600 0.245 0.000 1.023 92 K CA 0.140 56.549 56.287 0.203 0.000 0.948 92 K CB 0.146 32.726 32.500 0.134 0.000 0.851 92 K HN 0.658 nan 8.250 nan 0.000 0.455 93 Q N 0.642 120.596 119.800 0.255 0.000 2.279 93 Q HA 0.170 4.510 4.340 0.001 0.000 0.256 93 Q C 0.478 176.729 176.000 0.418 0.000 0.937 93 Q CA 0.092 56.068 55.803 0.288 0.000 0.933 93 Q CB 1.718 30.571 28.738 0.191 0.000 1.189 93 Q HN 0.481 nan 8.270 nan 0.000 0.417 94 A N 3.245 126.339 122.820 0.455 0.000 1.933 94 A HA 0.177 4.497 4.320 0.001 0.000 0.218 94 A C 0.674 178.540 177.584 0.469 0.000 1.175 94 A CA 1.181 53.489 52.037 0.452 0.000 0.628 94 A CB -0.336 18.984 19.000 0.533 0.000 0.814 94 A HN 1.180 nan 8.150 nan 0.000 0.444 95 A N -1.539 121.494 122.820 0.355 0.000 2.435 95 A HA -0.043 4.277 4.320 0.001 0.000 0.686 95 A C -0.070 177.378 177.584 -0.227 0.000 0.138 95 A CA 0.499 52.548 52.037 0.021 0.000 0.026 95 A CB -1.491 17.468 19.000 -0.067 0.000 3.973 95 A HN 0.557 nan 8.150 nan 0.000 0.548 96 K N 0.690 120.727 120.400 -0.605 0.000 2.230 96 K HA 0.525 4.846 4.320 0.001 0.000 0.253 96 K C 0.975 177.388 176.600 -0.312 0.000 1.008 96 K CA 0.588 56.466 56.287 -0.681 0.000 0.910 96 K CB 0.725 32.744 32.500 -0.802 0.000 0.994 96 K HN 1.410 nan 8.250 nan 0.000 0.495 97 G N -1.223 107.435 108.800 -0.236 0.000 2.782 97 G HA2 0.630 4.590 3.960 0.001 0.000 0.304 97 G HA3 0.630 4.590 3.960 0.001 0.000 0.304 97 G C -0.584 174.271 174.900 -0.075 0.000 1.315 97 G CA -0.265 44.774 45.100 -0.101 0.000 0.791 97 G HN 0.836 nan 8.290 nan 0.000 0.519 98 G N -2.088 106.703 108.800 -0.014 0.000 2.710 98 G HA2 0.368 4.329 3.960 0.001 0.000 0.668 98 G HA3 0.368 4.329 3.960 0.001 0.000 0.668 98 G C 1.105 175.952 174.900 -0.087 0.000 1.320 98 G CA 0.709 45.799 45.100 -0.016 0.000 0.860 98 G HN 2.012 nan 8.290 nan 0.000 0.538 99 A N -0.409 122.366 122.820 -0.075 0.000 1.978 99 A HA 0.003 4.323 4.320 0.001 0.000 0.220 99 A C 2.384 179.901 177.584 -0.113 0.000 1.170 99 A CA 2.393 54.365 52.037 -0.109 0.000 0.636 99 A CB -0.226 18.766 19.000 -0.013 0.000 0.810 99 A HN 0.741 nan 8.150 nan 0.000 0.448 100 R N -2.274 118.184 120.500 -0.069 0.000 2.175 100 R HA 0.314 4.655 4.340 0.001 0.000 0.202 100 R C 0.634 176.874 176.300 -0.101 0.000 1.018 100 R CA 0.587 56.647 56.100 -0.067 0.000 1.029 100 R CB 0.269 30.553 30.300 -0.028 0.000 0.959 100 R HN 0.703 nan 8.270 nan 0.000 0.480 101 G N 2.267 110.995 108.800 -0.119 0.000 2.980 101 G HA2 -0.182 3.779 3.960 0.001 0.000 0.255 101 G HA3 -0.182 3.779 3.960 0.001 0.000 0.255 101 G C -0.683 174.086 174.900 -0.219 0.000 1.020 101 G CA -0.083 44.918 45.100 -0.164 0.000 1.230 101 G HN 0.321 nan 8.290 nan 0.000 0.580 102 Q N -0.520 119.133 119.800 -0.246 0.000 2.565 102 Q HA 0.702 5.043 4.340 0.001 0.000 0.294 102 Q C -0.379 175.425 176.000 -0.327 0.000 1.005 102 Q CA -1.547 54.095 55.803 -0.269 0.000 0.771 102 Q CB 1.576 30.246 28.738 -0.113 0.000 1.486 102 Q HN 0.364 nan 8.270 nan 0.000 0.422 103 W N 0.564 121.811 121.300 -0.088 0.000 2.150 103 W HA 0.516 5.176 4.660 0.001 0.000 0.341 103 W C 0.358 176.743 176.519 -0.224 0.000 1.276 103 W CA -0.330 56.933 57.345 -0.136 0.000 1.238 103 W CB 0.836 30.247 29.460 -0.081 0.000 1.128 103 W HN 0.722 nan 8.180 nan 0.000 0.581 104 A N 2.106 124.909 122.820 -0.028 0.000 2.286 104 A HA 0.867 5.188 4.320 0.001 0.000 0.286 104 A C 0.392 177.630 177.584 -0.577 0.000 1.097 104 A CA 0.384 52.270 52.037 -0.251 0.000 0.821 104 A CB 0.424 19.160 19.000 -0.441 0.000 1.076 104 A HN 1.318 nan 8.150 nan 0.000 0.490 105 G N -0.419 108.024 108.800 -0.596 0.000 2.408 105 G HA2 0.407 4.367 3.960 0.001 0.000 0.682 105 G HA3 0.407 4.367 3.960 0.001 0.000 0.682 105 G C -0.100 174.509 174.900 -0.485 0.000 1.303 105 G CA -0.162 44.245 45.100 -1.155 0.000 0.966 105 G HN 1.971 nan 8.290 nan 0.000 0.560 106 S N -0.156 115.450 115.700 -0.156 0.000 2.634 106 S HA 0.763 5.234 4.470 0.001 0.000 0.261 106 S C 1.716 176.382 174.600 0.111 0.000 1.271 106 S CA 0.903 59.150 58.200 0.078 0.000 0.985 106 S CB 0.983 64.300 63.200 0.194 0.000 0.968 106 S HN 2.876 nan 8.310 nan 0.000 0.568 107 G N 1.120 109.978 108.800 0.097 0.000 2.611 107 G HA2 -0.137 3.823 3.960 0.001 0.000 0.301 107 G HA3 -0.137 3.823 3.960 0.001 0.000 0.301 107 G C 0.842 175.784 174.900 0.069 0.000 1.233 107 G CA 0.642 45.797 45.100 0.092 0.000 0.993 107 G HN 1.900 nan 8.290 nan 0.000 0.553 108 A N 0.699 123.573 122.820 0.090 0.000 2.259 108 A HA 0.619 4.939 4.320 0.001 0.000 0.208 108 A C 1.980 179.630 177.584 0.109 0.000 1.201 108 A CA 1.720 53.813 52.037 0.092 0.000 0.824 108 A CB -0.986 18.076 19.000 0.103 0.000 0.838 108 A HN 2.890 nan 8.150 nan 0.000 0.485 109 G N -1.370 107.461 108.800 0.052 0.000 2.707 109 G HA2 0.027 3.988 3.960 0.001 0.000 0.686 109 G HA3 0.027 3.988 3.960 0.001 0.000 0.686 109 G C -0.676 174.282 174.900 0.098 0.000 1.315 109 G CA -0.579 44.473 45.100 -0.079 0.000 0.832 109 G HN 0.488 nan 8.290 nan 0.000 0.573 110 F N 0.985 120.929 119.950 -0.010 0.000 2.334 110 F HA 0.524 5.052 4.527 0.001 0.000 0.367 110 F C 0.813 176.309 175.800 -0.506 0.000 1.115 110 F CA -1.549 56.354 58.000 -0.161 0.000 1.116 110 F CB 1.345 40.298 39.000 -0.078 0.000 1.230 110 F HN 0.660 nan 8.300 nan 0.000 0.484 111 E N 3.838 123.681 120.200 -0.594 0.000 2.376 111 E HA 0.155 4.505 4.350 0.001 0.000 0.266 111 E C -0.281 175.831 176.600 -0.814 0.000 1.009 111 E CA -0.475 55.121 56.400 -1.340 0.000 0.902 111 E CB 0.604 29.858 29.700 -0.743 0.000 0.972 111 E HN 0.367 nan 8.360 nan 0.000 0.439 112 R N 2.236 122.129 120.500 -1.012 0.000 2.393 112 R HA 0.410 4.750 4.340 0.001 0.000 0.310 112 R C -0.415 175.838 176.300 -0.079 0.000 0.968 112 R CA -0.670 55.268 56.100 -0.270 0.000 0.867 112 R CB 1.537 31.872 30.300 0.059 0.000 1.124 112 R HN 0.564 nan 8.270 nan 0.000 0.450 113 A N 2.594 125.411 122.820 -0.004 0.000 2.406 113 A HA 0.133 4.453 4.320 0.001 0.000 0.243 113 A C 0.158 177.821 177.584 0.131 0.000 1.082 113 A CA -0.188 51.873 52.037 0.040 0.000 0.786 113 A CB 0.213 19.214 19.000 0.003 0.000 1.029 113 A HN 0.676 nan 8.150 nan 0.000 0.495 114 E N -0.253 120.027 120.200 0.133 0.000 2.392 114 E HA 0.384 4.734 4.350 0.001 0.000 0.259 114 E C 1.012 177.692 176.600 0.133 0.000 1.108 114 E CA 0.672 57.172 56.400 0.166 0.000 0.916 114 E CB 0.351 30.135 29.700 0.139 0.000 0.989 114 E HN 1.294 nan 8.360 nan 0.000 0.432 115 G N 1.541 110.441 108.800 0.168 0.000 2.249 115 G HA2 -0.307 3.653 3.960 0.001 0.000 0.273 115 G HA3 -0.307 3.653 3.960 0.001 0.000 0.273 115 G C 0.556 175.511 174.900 0.092 0.000 1.036 115 G CA 0.636 45.821 45.100 0.142 0.000 0.824 115 G HN 0.390 nan 8.290 nan 0.000 0.504 116 S N -1.235 114.507 115.700 0.069 0.000 2.554 116 S HA 0.444 4.914 4.470 0.001 0.000 0.226 116 S C -0.084 174.195 174.600 -0.534 0.000 0.980 116 S CA 0.010 58.072 58.200 -0.230 0.000 0.939 116 S CB 0.321 63.320 63.200 -0.334 0.000 0.832 116 S HN 0.525 nan 8.310 nan 0.000 0.486 117 Y N 0.073 120.473 120.300 0.166 0.000 2.492 117 Y HA 0.587 5.137 4.550 0.001 0.000 0.346 117 Y C -0.429 175.597 175.900 0.209 0.000 0.997 117 Y CA -1.058 57.156 58.100 0.190 0.000 1.025 117 Y CB 1.154 39.816 38.460 0.337 0.000 1.263 117 Y HN -0.072 nan 8.280 nan 0.000 0.454 118 I N 2.787 123.526 120.570 0.281 0.000 2.474 118 I HA 0.367 4.538 4.170 0.001 0.000 0.294 118 I C -1.245 175.022 176.117 0.250 0.000 1.005 118 I CA -0.848 60.608 61.300 0.260 0.000 1.113 118 I CB 1.533 39.624 38.000 0.151 0.000 1.289 118 I HN 0.542 nan 8.210 nan 0.000 0.436 119 Y N 6.055 126.496 120.300 0.235 0.000 2.360 119 Y HA 0.616 5.166 4.550 0.001 0.000 0.337 119 Y C -0.190 175.798 175.900 0.146 0.000 1.039 119 Y CA -0.639 57.589 58.100 0.212 0.000 1.109 119 Y CB 2.095 40.638 38.460 0.139 0.000 1.201 119 Y HN 0.377 nan 8.280 nan 0.000 0.458 120 I N 2.794 123.529 120.570 0.276 0.000 2.498 120 I HA 0.874 5.044 4.170 0.001 0.000 0.290 120 I C -1.384 174.860 176.117 0.212 0.000 1.032 120 I CA -0.382 61.039 61.300 0.202 0.000 1.073 120 I CB 1.059 39.144 38.000 0.140 0.000 1.251 120 I HN 0.720 nan 8.210 nan 0.000 0.426 121 A N 7.820 130.743 122.820 0.172 0.000 2.608 121 A HA 0.772 5.093 4.320 0.001 0.000 0.292 121 A C -3.009 174.611 177.584 0.060 0.000 1.066 121 A CA -1.192 50.930 52.037 0.141 0.000 0.676 121 A CB 1.570 20.643 19.000 0.121 0.000 1.277 121 A HN 0.424 nan 8.150 nan 0.000 0.413 122 P HA -0.002 nan 4.420 nan 0.000 0.267 122 P C -0.521 176.686 177.300 -0.155 0.000 1.200 122 P CA 0.070 62.931 63.100 -0.398 0.000 0.772 122 P CB 0.397 31.467 31.700 -1.051 0.000 0.855 123 N N 2.918 121.569 118.700 -0.081 0.000 3.178 123 N HA -0.035 4.706 4.740 0.001 0.000 0.300 123 N C 0.221 175.703 175.510 -0.047 0.000 1.242 123 N CA -0.062 52.962 53.050 -0.044 0.000 1.192 123 N CB -1.228 37.255 38.487 -0.007 0.000 1.463 123 N HN 0.316 nan 8.380 nan 0.000 0.539 124 N N 0.036 118.701 118.700 -0.058 0.000 2.184 124 N HA 0.186 4.926 4.740 0.001 0.000 0.234 124 N C 0.884 176.418 175.510 0.040 0.000 1.282 124 N CA 0.180 53.219 53.050 -0.018 0.000 0.877 124 N CB 0.202 38.660 38.487 -0.048 0.000 1.184 124 N HN 0.200 nan 8.380 nan 0.000 0.510 125 G N 0.463 109.276 108.800 0.022 0.000 2.195 125 G HA2 -0.296 3.664 3.960 0.001 0.000 0.224 125 G HA3 -0.296 3.664 3.960 0.001 0.000 0.224 125 G C 0.655 175.626 174.900 0.118 0.000 0.990 125 G CA 0.258 45.393 45.100 0.059 0.000 0.639 125 G HN 0.300 nan 8.290 nan 0.000 0.514 126 L N 0.867 122.153 121.223 0.104 0.000 2.081 126 L HA 0.165 4.506 4.340 0.001 0.000 0.212 126 L C 2.342 179.249 176.870 0.061 0.000 1.080 126 L CA 2.408 57.326 54.840 0.130 0.000 0.754 126 L CB -0.278 41.828 42.059 0.079 0.000 0.893 126 L HN 0.427 nan 8.230 nan 0.000 0.433 127 L N -1.285 119.907 121.223 -0.051 0.000 2.645 127 L HA -0.012 4.328 4.340 0.001 0.000 0.235 127 L C 1.914 178.644 176.870 -0.233 0.000 1.150 127 L CA 0.102 54.848 54.840 -0.157 0.000 0.911 127 L CB -0.955 40.994 42.059 -0.183 0.000 1.077 127 L HN 0.208 nan 8.230 nan 0.000 0.438 128 T N -0.208 114.151 114.554 -0.325 0.000 2.635 128 T HA -0.232 4.119 4.350 0.001 0.000 0.267 128 T C 2.029 176.513 174.700 -0.360 0.000 1.040 128 T CA 2.426 64.211 62.100 -0.524 0.000 1.156 128 T CB -0.238 67.841 68.868 -1.315 0.000 0.863 128 T HN 0.582 nan 8.240 nan 0.000 0.430 129 T N 0.126 114.521 114.554 -0.265 0.000 3.014 129 T HA 0.057 4.408 4.350 0.001 0.000 0.263 129 T C 2.044 176.697 174.700 -0.080 0.000 1.078 129 T CA 0.512 62.538 62.100 -0.124 0.000 1.135 129 T CB -0.713 68.155 68.868 -0.001 0.000 0.895 129 T HN 0.174 nan 8.240 nan 0.000 0.480 130 V N 1.947 121.794 119.914 -0.110 0.000 2.287 130 V HA -0.133 3.988 4.120 0.001 0.000 0.248 130 V C 2.744 178.828 176.094 -0.016 0.000 1.053 130 V CA 1.806 64.044 62.300 -0.104 0.000 1.027 130 V CB -0.721 30.765 31.823 -0.560 0.000 0.646 130 V HN 0.478 nan 8.190 nan 0.000 0.447 131 L N -0.762 120.397 121.223 -0.106 0.000 2.109 131 L HA -0.148 4.193 4.340 0.001 0.000 0.207 131 L C 2.546 179.421 176.870 0.008 0.000 1.086 131 L CA 1.476 56.300 54.840 -0.027 0.000 0.760 131 L CB -0.654 41.341 42.059 -0.106 0.000 0.910 131 L HN 0.367 nan 8.230 nan 0.000 0.437 132 E N 0.292 120.454 120.200 -0.063 0.000 2.058 132 E HA -0.244 4.107 4.350 0.001 0.000 0.194 132 E C 1.987 178.528 176.600 -0.098 0.000 0.997 132 E CA 1.566 57.921 56.400 -0.076 0.000 0.801 132 E CB 0.043 29.679 29.700 -0.106 0.000 0.746 132 E HN 0.543 nan 8.360 nan 0.000 0.450 133 E N -1.035 119.074 120.200 -0.152 0.000 2.340 133 E HA -0.028 4.322 4.350 0.001 0.000 0.194 133 E C 1.640 177.974 176.600 -0.445 0.000 0.996 133 E CA 0.399 56.609 56.400 -0.317 0.000 0.869 133 E CB 0.293 29.756 29.700 -0.395 0.000 0.835 133 E HN 0.380 nan 8.360 nan 0.000 0.493 134 H N -0.600 118.462 119.070 -0.013 0.000 2.788 134 H HA 0.216 4.773 4.556 0.001 0.000 0.262 134 H C 1.161 176.529 175.328 0.066 0.000 0.968 134 H CA 0.723 56.792 56.048 0.036 0.000 1.218 134 H CB 1.043 30.835 29.762 0.050 0.000 1.443 134 H HN 0.155 nan 8.280 nan 0.000 0.478 135 G N 1.330 110.227 108.800 0.162 0.000 2.877 135 G HA2 -0.234 3.727 3.960 0.001 0.000 0.279 135 G HA3 -0.234 3.727 3.960 0.001 0.000 0.279 135 G C -0.735 174.336 174.900 0.285 0.000 1.431 135 G CA 0.007 45.209 45.100 0.171 0.000 0.883 135 G HN 0.583 nan 8.290 nan 0.000 0.547 136 Y N -2.958 117.372 120.300 0.050 0.000 2.597 136 Y HA 0.754 5.304 4.550 0.001 0.000 0.340 136 Y C 0.531 176.460 175.900 0.048 0.000 1.097 136 Y CA -1.255 56.881 58.100 0.060 0.000 1.037 136 Y CB 0.957 39.438 38.460 0.036 0.000 1.305 136 Y HN 0.457 nan 8.280 nan 0.000 0.463 137 L N 0.819 122.102 121.223 0.099 0.000 2.500 137 L HA 0.332 4.672 4.340 0.001 0.000 0.219 137 L C -0.156 176.728 176.870 0.024 0.000 1.057 137 L CA 0.369 55.212 54.840 0.005 0.000 0.854 137 L CB 0.398 42.502 42.059 0.075 0.000 1.078 137 L HN 0.842 nan 8.230 nan 0.000 0.480 138 E N -0.258 120.049 120.200 0.178 0.000 2.390 138 E HA 0.719 5.070 4.350 0.001 0.000 0.280 138 E C -1.493 175.170 176.600 0.104 0.000 0.992 138 E CA -1.011 55.444 56.400 0.091 0.000 0.790 138 E CB 2.413 32.179 29.700 0.111 0.000 1.248 138 E HN -0.096 nan 8.360 nan 0.000 0.447 139 A N 1.571 124.224 122.820 -0.277 0.000 2.459 139 A HA 0.662 4.983 4.320 0.001 0.000 0.296 139 A C -2.071 175.160 177.584 -0.590 0.000 1.039 139 A CA -0.642 51.241 52.037 -0.257 0.000 0.698 139 A CB 0.953 19.850 19.000 -0.172 0.000 1.261 139 A HN 0.521 nan 8.150 nan 0.000 0.405 140 Y N 0.211 120.547 120.300 0.060 0.000 2.512 140 Y HA 0.535 5.086 4.550 0.001 0.000 0.348 140 Y C 0.298 176.220 175.900 0.037 0.000 0.990 140 Y CA -0.651 57.481 58.100 0.053 0.000 1.033 140 Y CB 1.846 40.347 38.460 0.069 0.000 1.259 140 Y HN 0.789 nan 8.280 nan 0.000 0.461 141 E N 1.485 121.793 120.200 0.179 0.000 2.313 141 E HA 0.392 4.743 4.350 0.001 0.000 0.276 141 E C -1.279 175.393 176.600 0.120 0.000 1.031 141 E CA -0.428 56.041 56.400 0.114 0.000 0.857 141 E CB 0.948 30.697 29.700 0.081 0.000 1.040 141 E HN 0.483 nan 8.360 nan 0.000 0.408 142 V N 5.279 125.245 119.914 0.087 0.000 2.304 142 V HA 0.116 4.236 4.120 0.001 0.000 0.262 142 V C 0.921 177.020 176.094 0.008 0.000 1.061 142 V CA 0.226 62.555 62.300 0.048 0.000 0.872 142 V CB 0.394 32.242 31.823 0.041 0.000 1.077 142 V HN 0.919 nan 8.190 nan 0.000 0.480 143 T N -0.732 113.821 114.554 -0.001 0.000 2.992 143 T HA 0.113 4.463 4.350 0.001 0.000 0.255 143 T C 0.963 175.637 174.700 -0.043 0.000 0.938 143 T CA 0.371 62.462 62.100 -0.016 0.000 0.895 143 T CB 0.377 69.254 68.868 0.014 0.000 1.221 143 T HN 0.471 nan 8.240 nan 0.000 0.512 144 S N 3.985 119.652 115.700 -0.054 0.000 2.537 144 S HA 0.221 4.691 4.470 0.001 0.000 0.286 144 S C -1.257 173.263 174.600 -0.134 0.000 1.299 144 S CA -1.174 56.984 58.200 -0.070 0.000 1.067 144 S CB 0.917 64.093 63.200 -0.041 0.000 0.864 144 S HN 0.195 nan 8.310 nan 0.000 0.494 145 P HA -0.024 nan 4.420 nan 0.000 0.239 145 P C 0.436 177.632 177.300 -0.172 0.000 1.184 145 P CA 0.680 63.709 63.100 -0.118 0.000 0.760 145 P CB 0.069 31.727 31.700 -0.069 0.000 0.884 146 K N 0.100 120.367 120.400 -0.222 0.000 2.288 146 K HA 0.003 4.323 4.320 0.001 0.000 0.201 146 K C 1.734 177.858 176.600 -0.794 0.000 1.048 146 K CA 1.446 57.519 56.287 -0.357 0.000 0.956 146 K CB -0.054 32.322 32.500 -0.205 0.000 0.746 146 K HN 0.197 nan 8.250 nan 0.000 0.461 147 V N -1.749 117.729 119.914 -0.727 0.000 3.548 147 V HA 0.297 4.417 4.120 0.001 0.000 0.279 147 V C 0.449 176.346 176.094 -0.328 0.000 1.446 147 V CA -0.530 61.289 62.300 -0.802 0.000 1.023 147 V CB -0.362 30.977 31.823 -0.807 0.000 0.820 147 V HN 0.171 nan 8.190 nan 0.000 0.438 148 I N -3.132 117.288 120.570 -0.250 0.000 3.074 148 I HA 0.806 4.976 4.170 0.001 0.000 0.310 148 I C -3.077 172.953 176.117 -0.145 0.000 1.153 148 I CA -2.772 58.425 61.300 -0.173 0.000 0.993 148 I CB 1.896 39.790 38.000 -0.176 0.000 1.237 148 I HN -0.202 nan 8.210 nan 0.000 0.443 149 P HA 0.180 nan 4.420 nan 0.000 0.268 149 P C -0.220 177.027 177.300 -0.088 0.000 1.205 149 P CA 0.026 63.068 63.100 -0.098 0.000 0.771 149 P CB 0.657 32.302 31.700 -0.092 0.000 0.858 150 E N 1.153 121.316 120.200 -0.062 0.000 2.153 150 E HA -0.173 4.178 4.350 0.001 0.000 0.194 150 E C 0.216 176.799 176.600 -0.029 0.000 0.988 150 E CA 1.117 57.490 56.400 -0.044 0.000 0.811 150 E CB -0.004 29.678 29.700 -0.031 0.000 0.746 150 E HN 0.568 nan 8.360 nan 0.000 0.466 151 Q N 1.178 120.963 119.800 -0.025 0.000 2.788 151 Q HA 0.230 4.570 4.340 0.001 0.000 0.261 151 Q C -2.438 173.562 176.000 -0.000 0.000 1.029 151 Q CA -1.671 54.130 55.803 -0.003 0.000 0.848 151 Q CB 1.286 30.027 28.738 0.004 0.000 1.185 151 Q HN 0.075 nan 8.270 nan 0.000 0.482 152 P HA 0.014 nan 4.420 nan 0.000 0.271 152 P C -0.254 177.110 177.300 0.108 0.000 1.216 152 P CA -0.285 62.810 63.100 -0.008 0.000 0.776 152 P CB 0.891 32.502 31.700 -0.148 0.000 0.881 153 E N 4.398 124.664 120.200 0.109 0.000 2.498 153 E HA 0.001 4.351 4.350 0.001 0.000 0.252 153 E C -1.618 175.126 176.600 0.240 0.000 1.025 153 E CA -1.231 55.264 56.400 0.157 0.000 0.938 153 E CB -0.002 29.799 29.700 0.169 0.000 0.947 153 E HN 0.277 nan 8.360 nan 0.000 0.478 154 P HA -0.173 nan 4.420 nan 0.000 0.216 154 P C 0.671 177.950 177.300 -0.034 0.000 1.153 154 P CA 1.792 64.925 63.100 0.055 0.000 0.858 154 P CB 0.122 31.831 31.700 0.015 0.000 0.789 155 T N -6.033 108.551 114.554 0.050 0.000 3.163 155 T HA 0.161 4.511 4.350 0.001 0.000 0.252 155 T C 0.238 175.008 174.700 0.117 0.000 1.056 155 T CA -0.104 62.010 62.100 0.024 0.000 0.947 155 T CB -0.739 68.128 68.868 -0.002 0.000 1.016 155 T HN -0.145 nan 8.240 nan 0.000 0.554 156 F N 1.256 121.248 119.950 0.070 0.000 2.619 156 F HA 0.455 4.982 4.527 0.001 0.000 0.382 156 F C -0.039 175.830 175.800 0.115 0.000 1.466 156 F CA -2.684 55.371 58.000 0.092 0.000 1.137 156 F CB 0.031 39.076 39.000 0.075 0.000 1.205 156 F HN 0.009 nan 8.300 nan 0.000 0.525 157 Y N -0.022 120.275 120.300 -0.004 0.000 2.421 157 Y HA -0.013 4.537 4.550 0.001 0.000 0.292 157 Y C 2.414 178.129 175.900 -0.309 0.000 1.136 157 Y CA 1.282 59.147 58.100 -0.393 0.000 1.255 157 Y CB -0.852 36.989 38.460 -1.031 0.000 0.991 157 Y HN 0.308 nan 8.280 nan 0.000 0.552 158 G N -0.485 108.456 108.800 0.234 0.000 2.422 158 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 158 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 158 G C 1.937 176.971 174.900 0.225 0.000 1.146 158 G CA 0.843 46.194 45.100 0.418 0.000 0.769 158 G HN 0.305 nan 8.290 nan 0.000 0.547 159 R N 0.171 120.692 120.500 0.035 0.000 2.057 159 R HA -0.039 4.301 4.340 0.001 0.000 0.229 159 R C 2.467 178.626 176.300 -0.236 0.000 1.136 159 R CA 1.409 57.313 56.100 -0.325 0.000 0.952 159 R CB -0.119 29.526 30.300 -1.092 0.000 0.848 159 R HN 0.256 nan 8.270 nan 0.000 0.430 160 E N 0.011 120.087 120.200 -0.206 0.000 2.072 160 E HA -0.120 4.230 4.350 0.001 0.000 0.190 160 E C 1.694 178.166 176.600 -0.213 0.000 0.982 160 E CA 0.983 57.252 56.400 -0.218 0.000 0.803 160 E CB 0.093 29.646 29.700 -0.245 0.000 0.755 160 E HN 0.370 nan 8.360 nan 0.000 0.453 161 M N -0.087 119.391 119.600 -0.204 0.000 2.333 161 M HA 0.142 4.623 4.480 0.001 0.000 0.257 161 M C 1.492 177.827 176.300 0.058 0.000 1.078 161 M CA 0.094 55.320 55.300 -0.125 0.000 1.005 161 M CB 0.847 33.329 32.600 -0.197 0.000 1.444 161 M HN -0.102 nan 8.290 nan 0.000 0.496 162 V N -1.012 118.945 119.914 0.072 0.000 3.442 162 V HA 0.286 4.406 4.120 0.001 0.000 0.205 162 V C 2.219 178.309 176.094 -0.006 0.000 1.320 162 V CA 1.004 63.376 62.300 0.120 0.000 1.306 162 V CB -0.614 31.374 31.823 0.275 0.000 1.267 162 V HN 0.271 nan 8.190 nan 0.000 0.538 163 A N 0.461 123.232 122.820 -0.081 0.000 1.858 163 A HA -0.160 4.160 4.320 0.001 0.000 0.216 163 A C 2.094 179.537 177.584 -0.235 0.000 1.190 163 A CA 2.226 54.097 52.037 -0.277 0.000 0.617 163 A CB -0.622 18.152 19.000 -0.376 0.000 0.827 163 A HN 0.466 nan 8.150 nan 0.000 0.443 164 I N 0.432 120.893 120.570 -0.183 0.000 2.099 164 I HA -0.179 3.991 4.170 0.001 0.000 0.239 164 I C -0.393 175.687 176.117 -0.062 0.000 1.066 164 I CA 1.854 63.068 61.300 -0.142 0.000 1.324 164 I CB -0.957 36.976 38.000 -0.112 0.000 1.037 164 I HN 0.286 nan 8.210 nan 0.000 0.401 165 P HA -0.134 nan 4.420 nan 0.000 0.219 165 P C 1.713 178.998 177.300 -0.025 0.000 1.150 165 P CA 1.847 64.934 63.100 -0.022 0.000 0.814 165 P CB -0.208 31.456 31.700 -0.061 0.000 0.787 166 S N 0.567 116.232 115.700 -0.058 0.000 2.383 166 S HA -0.174 4.296 4.470 0.001 0.000 0.229 166 S C 2.223 176.756 174.600 -0.111 0.000 1.030 166 S CA 1.442 59.596 58.200 -0.077 0.000 1.002 166 S CB -1.451 61.681 63.200 -0.113 0.000 0.829 166 S HN 0.164 nan 8.310 nan 0.000 0.467 167 A N 1.764 124.483 122.820 -0.169 0.000 1.929 167 A HA -0.048 4.273 4.320 0.001 0.000 0.216 167 A C 2.180 179.645 177.584 -0.197 0.000 1.176 167 A CA 1.242 53.146 52.037 -0.222 0.000 0.628 167 A CB -1.022 17.794 19.000 -0.306 0.000 0.816 167 A HN 0.697 nan 8.150 nan 0.000 0.444 168 H N -0.015 118.981 119.070 -0.123 0.000 2.321 168 H HA -0.059 4.497 4.556 0.001 0.000 0.300 168 H C 2.107 177.444 175.328 0.014 0.000 1.087 168 H CA 1.765 57.758 56.048 -0.091 0.000 1.319 168 H CB -0.313 29.289 29.762 -0.267 0.000 1.379 168 H HN 0.410 nan 8.280 nan 0.000 0.501 169 L N 0.218 121.511 121.223 0.117 0.000 2.012 169 L HA -0.180 4.160 4.340 0.001 0.000 0.210 169 L C 2.949 179.845 176.870 0.042 0.000 1.073 169 L CA 1.093 55.996 54.840 0.105 0.000 0.748 169 L CB -0.567 41.532 42.059 0.067 0.000 0.891 169 L HN 0.205 nan 8.230 nan 0.000 0.431 170 A N -0.041 122.767 122.820 -0.020 0.000 1.972 170 A HA -0.133 4.187 4.320 0.001 0.000 0.219 170 A C 2.387 179.954 177.584 -0.028 0.000 1.169 170 A CA 1.644 53.650 52.037 -0.050 0.000 0.635 170 A CB -0.627 18.313 19.000 -0.100 0.000 0.810 170 A HN 0.417 nan 8.150 nan 0.000 0.446 171 A N -2.024 120.789 122.820 -0.012 0.000 2.206 171 A HA 0.392 4.713 4.320 0.001 0.000 0.211 171 A C 1.761 179.373 177.584 0.047 0.000 1.158 171 A CA 1.320 53.361 52.037 0.007 0.000 0.761 171 A CB -0.788 18.210 19.000 -0.004 0.000 0.801 171 A HN 1.872 nan 8.150 nan 0.000 0.473 172 G N -2.153 106.686 108.800 0.065 0.000 2.163 172 G HA2 -0.227 3.733 3.960 0.001 0.000 0.213 172 G HA3 -0.227 3.733 3.960 0.001 0.000 0.213 172 G C 0.055 175.000 174.900 0.076 0.000 0.991 172 G CA -0.103 45.027 45.100 0.051 0.000 0.653 172 G HN 0.603 nan 8.290 nan 0.000 0.518 173 F N 2.888 122.843 119.950 0.008 0.000 2.602 173 F HA 0.459 4.986 4.527 0.001 0.000 0.385 173 F C -1.361 174.419 175.800 -0.033 0.000 1.063 173 F CA -1.233 56.766 58.000 -0.003 0.000 1.233 173 F CB 0.618 39.632 39.000 0.024 0.000 1.067 173 F HN -0.010 nan 8.300 nan 0.000 0.564 174 P HA -0.070 nan 4.420 nan 0.000 0.263 174 P C 0.563 177.794 177.300 -0.114 0.000 1.195 174 P CA 0.014 62.959 63.100 -0.259 0.000 0.762 174 P CB 0.710 32.186 31.700 -0.373 0.000 0.799 175 L N 4.676 125.867 121.223 -0.054 0.000 2.043 175 L HA -0.243 4.097 4.340 0.001 0.000 0.212 175 L C 2.002 178.616 176.870 -0.427 0.000 1.075 175 L CA 2.607 57.405 54.840 -0.071 0.000 0.752 175 L CB -1.367 40.707 42.059 0.025 0.000 0.891 175 L HN 0.406 nan 8.230 nan 0.000 0.432 176 S N -1.877 113.481 115.700 -0.568 0.000 2.547 176 S HA -0.123 4.347 4.470 0.001 0.000 0.235 176 S C 1.517 175.823 174.600 -0.489 0.000 0.980 176 S CA 1.064 58.712 58.200 -0.921 0.000 0.941 176 S CB -0.620 62.354 63.200 -0.376 0.000 0.763 176 S HN 0.699 nan 8.310 nan 0.000 0.532 177 E N 0.780 120.823 120.200 -0.261 0.000 2.474 177 E HA 0.083 4.434 4.350 0.001 0.000 0.195 177 E C 1.763 178.462 176.600 0.165 0.000 1.039 177 E CA 0.397 56.756 56.400 -0.069 0.000 0.881 177 E CB 0.458 30.026 29.700 -0.221 0.000 0.970 177 E HN 0.618 nan 8.360 nan 0.000 0.486 178 V N -2.209 117.769 119.914 0.107 0.000 2.809 178 V HA 0.190 4.310 4.120 0.001 0.000 0.256 178 V C 0.893 177.018 176.094 0.051 0.000 1.080 178 V CA 1.093 63.443 62.300 0.084 0.000 1.102 178 V CB -0.286 31.565 31.823 0.047 0.000 0.705 178 V HN 0.187 nan 8.190 nan 0.000 0.475 179 G N 0.583 109.419 108.800 0.061 0.000 2.333 179 G HA2 0.298 4.258 3.960 0.001 0.000 0.288 179 G HA3 0.298 4.258 3.960 0.001 0.000 0.288 179 G C -0.607 174.394 174.900 0.169 0.000 1.286 179 G CA -0.696 44.460 45.100 0.093 0.000 0.865 179 G HN 0.792 nan 8.290 nan 0.000 0.506 180 R N -0.034 120.562 120.500 0.159 0.000 2.641 180 R HA 0.521 4.861 4.340 0.001 0.000 0.269 180 R C -2.541 173.909 176.300 0.249 0.000 1.074 180 R CA -0.899 55.309 56.100 0.179 0.000 1.133 180 R CB 0.209 30.570 30.300 0.103 0.000 1.029 180 R HN 0.249 nan 8.270 nan 0.000 0.488 181 P HA 0.029 nan 4.420 nan 0.000 0.268 181 P C -0.807 176.473 177.300 -0.035 0.000 1.205 181 P CA 0.002 63.099 63.100 -0.005 0.000 0.771 181 P CB 0.525 32.216 31.700 -0.015 0.000 0.858 182 L N 2.669 123.830 121.223 -0.104 0.000 2.295 182 L HA 0.303 4.644 4.340 0.001 0.000 0.285 182 L C 0.972 177.796 176.870 -0.075 0.000 1.035 182 L CA -0.616 54.174 54.840 -0.084 0.000 0.806 182 L CB 0.811 42.814 42.059 -0.094 0.000 1.214 182 L HN 0.341 nan 8.230 nan 0.000 0.426 183 E N 1.009 121.153 120.200 -0.092 0.000 2.404 183 E HA -0.106 4.244 4.350 0.001 0.000 0.261 183 E C 0.304 176.854 176.600 -0.083 0.000 1.074 183 E CA 0.024 56.387 56.400 -0.061 0.000 0.917 183 E CB 0.899 30.580 29.700 -0.032 0.000 0.965 183 E HN 0.550 nan 8.360 nan 0.000 0.433 184 D N 0.989 121.422 120.400 0.056 0.000 2.133 184 D HA -0.245 4.395 4.640 0.001 0.000 0.195 184 D C 1.705 178.018 176.300 0.022 0.000 0.997 184 D CA 1.591 55.655 54.000 0.107 0.000 0.840 184 D CB 0.085 40.984 40.800 0.165 0.000 0.947 184 D HN 0.649 nan 8.370 nan 0.000 0.452 185 H N -0.167 118.919 119.070 0.027 0.000 2.521 185 H HA 0.045 4.601 4.556 0.001 0.000 0.286 185 H C 1.074 176.403 175.328 0.002 0.000 1.034 185 H CA 1.027 57.081 56.048 0.010 0.000 1.278 185 H CB -0.255 29.513 29.762 0.010 0.000 1.386 185 H HN 0.361 nan 8.280 nan 0.000 0.567 186 E N 0.877 120.765 120.200 -0.520 0.000 2.481 186 E HA 0.161 4.511 4.350 0.001 0.000 0.195 186 E C 0.155 176.661 176.600 -0.157 0.000 1.047 186 E CA -0.112 56.090 56.400 -0.330 0.000 0.867 186 E CB 0.406 29.899 29.700 -0.346 0.000 0.858 186 E HN 0.476 nan 8.360 nan 0.000 0.513 187 I N 2.225 122.710 120.570 -0.140 0.000 2.301 187 I HA 0.042 4.213 4.170 0.001 0.000 0.292 187 I C -0.025 176.036 176.117 -0.093 0.000 1.046 187 I CA -0.578 60.645 61.300 -0.129 0.000 1.282 187 I CB 1.126 39.009 38.000 -0.195 0.000 1.409 187 I HN -0.227 nan 8.210 nan 0.000 0.484 188 V N 7.430 127.302 119.914 -0.071 0.000 2.655 188 V HA 0.144 4.264 4.120 0.001 0.000 0.300 188 V C 0.488 176.537 176.094 -0.074 0.000 1.044 188 V CA 0.087 62.361 62.300 -0.044 0.000 1.095 188 V CB 0.382 32.196 31.823 -0.015 0.000 0.952 188 V HN 0.690 nan 8.190 nan 0.000 0.485 189 R N 3.085 123.544 120.500 -0.069 0.000 2.807 189 R HA 0.649 4.989 4.340 0.001 0.000 0.276 189 R C -0.800 175.467 176.300 -0.054 0.000 0.979 189 R CA -0.616 55.394 56.100 -0.150 0.000 0.928 189 R CB 2.030 32.219 30.300 -0.186 0.000 1.191 189 R HN 0.664 nan 8.270 nan 0.000 0.471 190 F N -0.399 119.539 119.950 -0.021 0.000 2.378 190 F HA 0.430 4.957 4.527 0.001 0.000 0.325 190 F C 0.221 176.013 175.800 -0.013 0.000 1.097 190 F CA -1.185 56.806 58.000 -0.015 0.000 1.079 190 F CB 0.600 39.590 39.000 -0.017 0.000 1.240 190 F HN 0.262 nan 8.300 nan 0.000 0.519 191 N N 2.185 121.059 118.700 0.290 0.000 2.497 191 N HA 0.114 4.854 4.740 0.001 0.000 0.271 191 N C -0.915 174.759 175.510 0.275 0.000 1.142 191 N CA -0.292 52.867 53.050 0.183 0.000 0.965 191 N CB 0.542 39.095 38.487 0.110 0.000 1.077 191 N HN 0.658 nan 8.380 nan 0.000 0.462 192 R N 4.112 124.720 120.500 0.181 0.000 2.215 192 R HA 0.321 4.661 4.340 0.001 0.000 0.337 192 R C -2.109 174.248 176.300 0.094 0.000 1.010 192 R CA -1.463 54.745 56.100 0.179 0.000 0.871 192 R CB 0.924 31.306 30.300 0.137 0.000 1.134 192 R HN 0.516 nan 8.270 nan 0.000 0.477 193 P HA -0.003 nan 4.420 nan 0.000 0.265 193 P C -0.654 176.672 177.300 0.043 0.000 1.193 193 P CA 0.046 63.175 63.100 0.048 0.000 0.765 193 P CB 0.767 32.488 31.700 0.035 0.000 0.823 194 A N 3.080 125.919 122.820 0.032 0.000 2.332 194 A HA 0.306 4.626 4.320 0.001 0.000 0.258 194 A C -0.083 177.518 177.584 0.030 0.000 1.087 194 A CA -0.525 51.528 52.037 0.028 0.000 0.802 194 A CB 0.291 19.300 19.000 0.016 0.000 1.042 194 A HN 0.398 nan 8.150 nan 0.000 0.489 195 V N 3.011 122.945 119.914 0.032 0.000 2.427 195 V HA 0.105 4.225 4.120 0.001 0.000 0.268 195 V C 0.381 176.485 176.094 0.017 0.000 1.046 195 V CA -0.221 62.097 62.300 0.030 0.000 0.970 195 V CB 0.305 32.151 31.823 0.039 0.000 1.001 195 V HN 0.840 nan 8.190 nan 0.000 0.476 196 E N 3.877 124.086 120.200 0.015 0.000 2.354 196 E HA 0.218 4.568 4.350 0.001 0.000 0.269 196 E C -0.195 176.408 176.600 0.005 0.000 1.036 196 E CA -0.187 56.219 56.400 0.009 0.000 0.876 196 E CB 1.157 30.863 29.700 0.010 0.000 1.009 196 E HN 0.612 nan 8.360 nan 0.000 0.416 197 Q N 1.471 121.271 119.800 0.001 0.000 2.274 197 Q HA 0.145 4.485 4.340 0.001 0.000 0.256 197 Q C -0.662 175.338 176.000 -0.000 0.000 0.927 197 Q CA 0.006 55.808 55.803 -0.002 0.000 0.939 197 Q CB 0.934 29.669 28.738 -0.005 0.000 1.201 197 Q HN 0.274 nan 8.270 nan 0.000 0.426 198 D N 2.572 122.972 120.400 -0.000 0.000 2.468 198 D HA 0.271 4.911 4.640 0.001 0.000 0.272 198 D C 0.427 176.726 176.300 -0.001 0.000 1.221 198 D CA 0.502 54.502 54.000 0.001 0.000 0.860 198 D CB 0.506 41.308 40.800 0.004 0.000 1.190 198 D HN 0.818 nan 8.370 nan 0.000 0.509 199 G N 3.237 112.035 108.800 -0.002 0.000 2.543 199 G HA2 -0.310 3.651 3.960 0.001 0.000 0.286 199 G HA3 -0.310 3.651 3.960 0.001 0.000 0.286 199 G C 0.782 175.680 174.900 -0.005 0.000 1.153 199 G CA 0.110 45.208 45.100 -0.003 0.000 0.968 199 G HN 0.436 nan 8.290 nan 0.000 0.544 200 E N 1.679 121.876 120.200 -0.005 0.000 2.474 200 E HA 0.436 4.786 4.350 0.001 0.000 0.194 200 E C 1.441 178.036 176.600 -0.007 0.000 1.041 200 E CA 0.709 57.104 56.400 -0.007 0.000 0.874 200 E CB 0.497 30.193 29.700 -0.007 0.000 0.914 200 E HN 0.829 nan 8.360 nan 0.000 0.498 201 A N 0.994 123.812 122.820 -0.003 0.000 2.271 201 A HA 0.606 4.927 4.320 0.001 0.000 0.288 201 A C -0.215 177.369 177.584 -0.001 0.000 1.094 201 A CA -0.351 51.685 52.037 -0.001 0.000 0.828 201 A CB 0.519 19.521 19.000 0.003 0.000 1.091 201 A HN 0.119 nan 8.150 nan 0.000 0.493 202 L N 0.728 121.951 121.223 0.001 0.000 2.362 202 L HA 0.534 4.875 4.340 0.001 0.000 0.275 202 L C -1.136 175.741 176.870 0.011 0.000 0.998 202 L CA -0.780 54.062 54.840 0.004 0.000 0.820 202 L CB 2.125 44.183 42.059 -0.001 0.000 1.270 202 L HN 0.391 nan 8.230 nan 0.000 0.415 203 V N 2.119 122.041 119.914 0.014 0.000 2.350 203 V HA 0.804 4.925 4.120 0.001 0.000 0.285 203 V C 0.364 176.472 176.094 0.023 0.000 1.014 203 V CA -0.228 62.083 62.300 0.019 0.000 0.831 203 V CB 0.957 32.789 31.823 0.016 0.000 1.000 203 V HN 0.949 nan 8.190 nan 0.000 0.433 204 G N 3.296 112.112 108.800 0.027 0.000 3.195 204 G HA2 0.864 4.825 3.960 0.001 0.000 0.217 204 G HA3 0.864 4.825 3.960 0.001 0.000 0.217 204 G C -0.691 174.226 174.900 0.029 0.000 1.166 204 G CA 0.006 45.125 45.100 0.031 0.000 0.812 204 G HN 1.127 nan 8.290 nan 0.000 0.617 205 V N -2.731 117.200 119.914 0.027 0.000 3.130 205 V HA 0.752 4.872 4.120 0.001 0.000 0.310 205 V C -0.336 175.772 176.094 0.024 0.000 1.158 205 V CA -1.100 61.214 62.300 0.024 0.000 1.029 205 V CB 1.458 33.289 31.823 0.013 0.000 1.057 205 V HN 0.622 nan 8.190 nan 0.000 0.436 206 V N 3.003 122.934 119.914 0.028 0.000 2.421 206 V HA 0.166 4.286 4.120 0.001 0.000 0.271 206 V C 1.770 177.872 176.094 0.013 0.000 1.031 206 V CA 0.967 63.284 62.300 0.029 0.000 1.032 206 V CB 0.249 32.091 31.823 0.032 0.000 1.009 206 V HN 1.230 nan 8.190 nan 0.000 0.477 207 S N 3.780 119.488 115.700 0.014 0.000 2.414 207 S HA 0.330 4.801 4.470 0.001 0.000 0.227 207 S C 0.713 175.310 174.600 -0.005 0.000 1.022 207 S CA 0.449 58.640 58.200 -0.016 0.000 0.958 207 S CB 0.177 63.338 63.200 -0.064 0.000 0.797 207 S HN 1.339 nan 8.310 nan 0.000 0.493 208 A N 0.327 123.156 122.820 0.016 0.000 2.594 208 A HA 0.594 4.915 4.320 0.001 0.000 0.296 208 A C -1.314 176.150 177.584 -0.201 0.000 1.056 208 A CA -0.846 51.142 52.037 -0.081 0.000 0.693 208 A CB 0.617 19.568 19.000 -0.081 0.000 1.278 208 A HN 0.179 nan 8.150 nan 0.000 0.408 209 I N 1.903 122.281 120.570 -0.320 0.000 2.342 209 I HA 0.233 4.403 4.170 0.001 0.000 0.291 209 I C -0.084 175.495 176.117 -0.897 0.000 1.010 209 I CA -0.196 60.802 61.300 -0.502 0.000 1.308 209 I CB 1.141 38.924 38.000 -0.362 0.000 1.400 209 I HN 0.730 nan 8.210 nan 0.000 0.488 210 D N 6.812 126.702 120.400 -0.850 0.000 2.435 210 D HA 0.073 4.713 4.640 0.001 0.000 0.230 210 D C 0.125 176.143 176.300 -0.469 0.000 1.215 210 D CA -0.047 53.438 54.000 -0.858 0.000 0.947 210 D CB 0.122 40.438 40.800 -0.806 0.000 1.048 210 D HN 0.260 nan 8.370 nan 0.000 0.512 211 H N 3.649 122.582 119.070 -0.228 0.000 2.629 211 H HA 0.195 4.752 4.556 0.000 0.000 0.357 211 H C -1.447 173.625 175.328 -0.428 0.000 1.121 211 H CA -1.591 54.342 56.048 -0.192 0.000 1.406 211 H CB 0.757 30.442 29.762 -0.128 0.000 1.456 211 H HN 0.422 nan 8.280 nan 0.000 0.579 212 P HA 0.070 nan 4.420 nan 0.000 0.258 212 P C 0.416 177.559 177.300 -0.261 0.000 1.416 212 P CA 0.202 63.093 63.100 -0.347 0.000 0.927 212 P CB -0.050 31.402 31.700 -0.413 0.000 1.444 213 F N 0.289 120.275 119.950 0.059 0.000 2.387 213 F HA 0.320 4.847 4.527 0.000 0.000 0.294 213 F C 1.930 177.565 175.800 -0.276 0.000 1.093 213 F CA 0.804 58.764 58.000 -0.066 0.000 1.420 213 F CB -1.202 37.711 39.000 -0.145 0.000 1.086 213 F HN 0.087 nan 8.300 nan 0.000 0.531 214 G N 1.004 109.543 108.800 -0.435 0.000 2.182 214 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 214 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 214 G C -0.131 174.530 174.900 -0.399 0.000 1.042 214 G CA -0.234 44.264 45.100 -1.004 0.000 0.775 214 G HN 0.285 nan 8.290 nan 0.000 0.501 215 N N -0.714 117.896 118.700 -0.150 0.000 2.444 215 N HA 0.420 5.161 4.740 0.001 0.000 0.255 215 N C 0.190 175.672 175.510 -0.047 0.000 1.255 215 N CA -0.012 53.063 53.050 0.041 0.000 0.933 215 N CB 1.575 40.267 38.487 0.342 0.000 1.143 215 N HN 0.123 nan 8.380 nan 0.000 0.453 216 V N 1.747 121.717 119.914 0.092 0.000 2.357 216 V HA 0.259 4.379 4.120 0.001 0.000 0.284 216 V C -0.715 175.525 176.094 0.243 0.000 1.018 216 V CA -0.765 61.569 62.300 0.058 0.000 0.841 216 V CB 0.537 32.359 31.823 -0.001 0.000 0.991 216 V HN 0.516 nan 8.190 nan 0.000 0.437 217 W N 3.170 124.425 121.300 -0.076 0.000 2.469 217 W HA 0.671 5.332 4.660 0.000 0.000 0.320 217 W C 0.670 177.129 176.519 -0.100 0.000 1.086 217 W CA -0.891 56.397 57.345 -0.096 0.000 1.211 217 W CB 1.701 31.111 29.460 -0.084 0.000 1.298 217 W HN 0.650 nan 8.180 nan 0.000 0.525 218 T N -0.559 114.042 114.554 0.080 0.000 2.948 218 T HA 0.234 4.585 4.350 0.001 0.000 0.285 218 T C 0.725 175.421 174.700 -0.007 0.000 1.019 218 T CA -0.765 61.356 62.100 0.034 0.000 1.013 218 T CB 1.337 70.221 68.868 0.028 0.000 1.117 218 T HN 0.390 nan 8.240 nan 0.000 0.533 219 N N 0.483 119.187 118.700 0.006 0.000 2.370 219 N HA 0.047 4.788 4.740 0.001 0.000 0.198 219 N C -0.024 175.644 175.510 0.264 0.000 1.156 219 N CA -0.232 52.841 53.050 0.039 0.000 0.839 219 N CB -0.604 37.890 38.487 0.012 0.000 0.989 219 N HN 0.728 nan 8.380 nan 0.000 0.468 220 I N 1.812 122.509 120.570 0.211 0.000 2.347 220 I HA 0.034 4.204 4.170 0.001 0.000 0.294 220 I C 0.784 176.987 176.117 0.143 0.000 1.090 220 I CA -0.369 61.019 61.300 0.147 0.000 1.314 220 I CB 0.061 38.087 38.000 0.044 0.000 1.423 220 I HN 0.153 nan 8.210 nan 0.000 0.503 221 H N 6.683 125.718 119.070 -0.059 0.000 2.505 221 H HA 0.200 4.756 4.556 0.001 0.000 0.355 221 H C 1.156 176.297 175.328 -0.311 0.000 1.179 221 H CA -0.249 55.547 56.048 -0.419 0.000 1.343 221 H CB 1.316 30.750 29.762 -0.546 0.000 1.501 221 H HN 0.604 nan 8.280 nan 0.000 0.569 222 R N 0.777 120.827 120.500 -0.750 0.000 2.119 222 R HA -0.175 4.165 4.340 0.001 0.000 0.246 222 R C 1.825 178.033 176.300 -0.152 0.000 1.146 222 R CA 2.438 58.286 56.100 -0.421 0.000 0.962 222 R CB -0.558 29.446 30.300 -0.493 0.000 0.863 222 R HN 0.786 nan 8.270 nan 0.000 0.442 223 T N -1.502 113.093 114.554 0.069 0.000 2.881 223 T HA -0.117 4.233 4.350 0.001 0.000 0.270 223 T C 1.336 176.018 174.700 -0.030 0.000 1.068 223 T CA 1.500 63.607 62.100 0.012 0.000 1.131 223 T CB -0.251 68.614 68.868 -0.006 0.000 0.871 223 T HN 0.281 nan 8.240 nan 0.000 0.479 224 D N 1.317 121.705 120.400 -0.020 0.000 2.149 224 D HA 0.072 4.712 4.640 0.001 0.000 0.201 224 D C 2.215 178.483 176.300 -0.053 0.000 0.972 224 D CA 0.709 54.691 54.000 -0.030 0.000 0.835 224 D CB -0.149 40.648 40.800 -0.006 0.000 0.966 224 D HN 0.388 nan 8.370 nan 0.000 0.476 225 L N 0.937 122.109 121.223 -0.085 0.000 2.056 225 L HA -0.146 4.194 4.340 0.001 0.000 0.207 225 L C 2.368 179.178 176.870 -0.099 0.000 1.078 225 L CA 1.120 55.898 54.840 -0.105 0.000 0.749 225 L CB -0.390 41.573 42.059 -0.160 0.000 0.901 225 L HN -0.035 nan 8.230 nan 0.000 0.433 226 E N 0.214 120.352 120.200 -0.103 0.000 2.085 226 E HA -0.272 4.078 4.350 0.001 0.000 0.194 226 E C 2.162 178.723 176.600 -0.065 0.000 0.994 226 E CA 1.186 57.532 56.400 -0.090 0.000 0.801 226 E CB -0.011 29.636 29.700 -0.089 0.000 0.743 226 E HN 0.296 nan 8.360 nan 0.000 0.453 227 K N 0.138 120.504 120.400 -0.056 0.000 2.152 227 K HA -0.136 4.185 4.320 0.001 0.000 0.206 227 K C 1.756 178.332 176.600 -0.039 0.000 1.048 227 K CA 1.233 57.494 56.287 -0.043 0.000 0.933 227 K CB -0.005 32.472 32.500 -0.037 0.000 0.721 227 K HN 0.078 nan 8.250 nan 0.000 0.447 228 A N -0.531 122.263 122.820 -0.043 0.000 2.275 228 A HA 0.225 4.545 4.320 0.001 0.000 0.212 228 A C 1.209 178.768 177.584 -0.041 0.000 1.201 228 A CA 0.697 52.712 52.037 -0.038 0.000 0.843 228 A CB -0.079 18.899 19.000 -0.036 0.000 0.873 228 A HN 0.436 nan 8.150 nan 0.000 0.492 229 G N -0.496 108.273 108.800 -0.050 0.000 2.153 229 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 229 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 229 G C 0.077 174.942 174.900 -0.059 0.000 0.994 229 G CA 0.332 45.401 45.100 -0.051 0.000 0.698 229 G HN 0.485 nan 8.290 nan 0.000 0.521 230 I N 1.700 122.225 120.570 -0.074 0.000 2.363 230 I HA 0.494 4.665 4.170 0.001 0.000 0.292 230 I C 1.213 177.250 176.117 -0.132 0.000 1.075 230 I CA 0.610 61.858 61.300 -0.086 0.000 1.333 230 I CB 0.804 38.754 38.000 -0.084 0.000 1.415 230 I HN 0.195 nan 8.210 nan 0.000 0.502 231 G N 4.745 113.476 108.800 -0.115 0.000 2.685 231 G HA2 0.467 4.427 3.960 0.001 0.000 0.298 231 G HA3 0.467 4.427 3.960 0.001 0.000 0.298 231 G C -1.174 173.660 174.900 -0.111 0.000 1.277 231 G CA -0.606 44.396 45.100 -0.164 0.000 0.986 231 G HN 0.264 nan 8.290 nan 0.000 0.487 232 Y N 0.170 120.444 120.300 -0.044 0.000 2.810 232 Y HA 0.278 4.828 4.550 0.001 0.000 0.332 232 Y C 1.692 177.576 175.900 -0.028 0.000 1.243 232 Y CA 1.689 59.767 58.100 -0.038 0.000 1.537 232 Y CB 0.698 39.134 38.460 -0.041 0.000 1.265 232 Y HN 1.110 nan 8.280 nan 0.000 0.572 233 G N 0.989 109.879 108.800 0.150 0.000 2.259 233 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 233 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 233 G C 0.336 175.264 174.900 0.047 0.000 1.001 233 G CA -0.333 44.812 45.100 0.076 0.000 0.627 233 G HN 1.075 nan 8.290 nan 0.000 0.501 234 A N 1.135 123.976 122.820 0.035 0.000 2.492 234 A HA 0.601 4.921 4.320 0.001 0.000 0.254 234 A C 0.799 178.396 177.584 0.022 0.000 1.091 234 A CA 0.303 52.349 52.037 0.015 0.000 0.768 234 A CB 0.017 19.013 19.000 -0.007 0.000 1.028 234 A HN 0.578 nan 8.150 nan 0.000 0.498 235 R N 2.111 122.623 120.500 0.020 0.000 2.316 235 R HA 0.425 4.765 4.340 0.001 0.000 0.314 235 R C -0.824 175.490 176.300 0.023 0.000 1.069 235 R CA 0.143 56.259 56.100 0.026 0.000 0.959 235 R CB 0.240 30.553 30.300 0.023 0.000 0.987 235 R HN 0.636 nan 8.270 nan 0.000 0.446 236 L N 2.651 123.893 121.223 0.032 0.000 2.334 236 L HA 0.546 4.886 4.340 0.001 0.000 0.273 236 L C 0.165 177.064 176.870 0.048 0.000 1.013 236 L CA -1.048 53.810 54.840 0.031 0.000 0.816 236 L CB 1.892 43.965 42.059 0.024 0.000 1.278 236 L HN 0.500 nan 8.230 nan 0.000 0.431 237 R N 2.756 123.283 120.500 0.044 0.000 2.265 237 R HA 0.548 4.888 4.340 0.001 0.000 0.328 237 R C -1.552 174.792 176.300 0.073 0.000 0.969 237 R CA -0.443 55.692 56.100 0.059 0.000 0.832 237 R CB 0.932 31.253 30.300 0.035 0.000 1.139 237 R HN 0.618 nan 8.270 nan 0.000 0.457 238 L N 4.768 126.066 121.223 0.125 0.000 2.298 238 L HA 0.441 4.781 4.340 0.001 0.000 0.284 238 L C -1.029 175.969 176.870 0.213 0.000 1.013 238 L CA -0.415 54.507 54.840 0.137 0.000 0.824 238 L CB 2.017 44.144 42.059 0.113 0.000 1.221 238 L HN 0.739 nan 8.230 nan 0.000 0.418 239 T N 5.796 120.434 114.554 0.139 0.000 2.749 239 T HA 0.510 4.861 4.350 0.001 0.000 0.287 239 T C -0.125 174.659 174.700 0.140 0.000 0.970 239 T CA -0.346 61.828 62.100 0.123 0.000 0.980 239 T CB 1.057 69.955 68.868 0.051 0.000 0.924 239 T HN 0.360 nan 8.240 nan 0.000 0.456 240 L N 2.556 123.896 121.223 0.194 0.000 2.331 240 L HA 0.456 4.796 4.340 0.001 0.000 0.275 240 L C 0.843 177.781 176.870 0.114 0.000 1.022 240 L CA -0.703 54.238 54.840 0.168 0.000 0.812 240 L CB 1.147 43.355 42.059 0.248 0.000 1.257 240 L HN 0.639 nan 8.230 nan 0.000 0.435 241 D N 1.561 122.013 120.400 0.086 0.000 3.077 241 D HA -0.215 4.425 4.640 0.001 0.000 0.217 241 D C 1.042 177.368 176.300 0.043 0.000 1.162 241 D CA 1.703 55.743 54.000 0.065 0.000 0.943 241 D CB -0.656 40.191 40.800 0.078 0.000 1.122 241 D HN 1.069 nan 8.370 nan 0.000 0.413 242 G N -1.920 106.903 108.800 0.038 0.000 2.241 242 G HA2 -0.292 3.668 3.960 0.001 0.000 0.244 242 G HA3 -0.292 3.668 3.960 0.001 0.000 0.244 242 G C 0.915 175.818 174.900 0.005 0.000 0.998 242 G CA 1.075 46.188 45.100 0.021 0.000 0.621 242 G HN 1.455 nan 8.290 nan 0.000 0.519 243 V N -2.362 117.549 119.914 -0.004 0.000 3.382 243 V HA 0.658 4.779 4.120 0.001 0.000 0.296 243 V C 0.504 176.547 176.094 -0.085 0.000 1.529 243 V CA 0.197 62.476 62.300 -0.035 0.000 1.048 243 V CB 0.355 32.161 31.823 -0.028 0.000 0.878 243 V HN 0.311 nan 8.190 nan 0.000 0.442 244 L N 3.788 124.953 121.223 -0.097 0.000 2.435 244 L HA 0.498 4.839 4.340 0.001 0.000 0.253 244 L C -2.512 174.174 176.870 -0.307 0.000 1.087 244 L CA -1.397 53.279 54.840 -0.273 0.000 0.950 244 L CB 1.818 43.742 42.059 -0.226 0.000 1.304 244 L HN 0.026 nan 8.230 nan 0.000 0.453 245 P HA 0.070 nan 4.420 nan 0.000 0.244 245 P C -0.318 176.896 177.300 -0.143 0.000 1.769 245 P CA -0.121 62.904 63.100 -0.125 0.000 1.102 245 P CB -0.299 31.349 31.700 -0.086 0.000 1.937 246 F N 1.347 121.298 119.950 0.003 0.000 2.518 246 F HA 0.147 4.675 4.527 0.001 0.000 0.359 246 F C 1.371 177.179 175.800 0.014 0.000 1.118 246 F CA 0.506 58.513 58.000 0.010 0.000 1.287 246 F CB 0.610 39.623 39.000 0.023 0.000 1.132 246 F HN 0.195 nan 8.300 nan 0.000 0.587 247 E N 1.789 122.110 120.200 0.202 0.000 2.218 247 E HA 0.751 5.101 4.350 0.001 0.000 0.263 247 E C -1.116 175.554 176.600 0.117 0.000 0.879 247 E CA -0.827 55.646 56.400 0.122 0.000 0.762 247 E CB 1.979 31.718 29.700 0.064 0.000 1.166 247 E HN 0.675 nan 8.360 nan 0.000 0.415 248 A N 3.641 126.518 122.820 0.096 0.000 2.608 248 A HA 0.629 4.949 4.320 0.001 0.000 0.292 248 A C -2.867 174.755 177.584 0.064 0.000 1.066 248 A CA -1.322 50.763 52.037 0.080 0.000 0.676 248 A CB 1.411 20.466 19.000 0.092 0.000 1.277 248 A HN 0.365 nan 8.150 nan 0.000 0.413 249 P HA 0.388 nan 4.420 nan 0.000 0.277 249 P C -0.504 176.838 177.300 0.070 0.000 1.240 249 P CA -0.307 62.826 63.100 0.054 0.000 0.798 249 P CB 0.728 32.457 31.700 0.048 0.000 0.979 250 L N 2.940 124.209 121.223 0.077 0.000 2.418 250 L HA 0.260 4.600 4.340 0.001 0.000 0.274 250 L C 0.329 177.333 176.870 0.224 0.000 1.135 250 L CA 1.001 55.912 54.840 0.118 0.000 0.870 250 L CB -0.407 41.684 42.059 0.054 0.000 1.154 250 L HN 0.556 nan 8.230 nan 0.000 0.462 251 T N 1.914 116.591 114.554 0.204 0.000 2.916 251 T HA 0.581 4.931 4.350 0.001 0.000 0.292 251 T C -2.193 172.513 174.700 0.010 0.000 1.055 251 T CA -1.760 60.386 62.100 0.076 0.000 1.009 251 T CB 1.684 70.541 68.868 -0.018 0.000 1.118 251 T HN 0.324 nan 8.240 nan 0.000 0.497 252 P HA 0.130 nan 4.420 nan 0.000 0.219 252 P C 0.523 177.675 177.300 -0.247 0.000 1.150 252 P CA 0.877 63.738 63.100 -0.397 0.000 0.814 252 P CB 0.209 31.575 31.700 -0.557 0.000 0.787 253 T N -3.712 110.660 114.554 -0.304 0.000 2.787 253 T HA 0.372 4.723 4.350 0.001 0.000 0.297 253 T C 0.091 174.502 174.700 -0.483 0.000 1.221 253 T CA -0.607 61.198 62.100 -0.492 0.000 1.006 253 T CB 0.113 68.805 68.868 -0.294 0.000 1.328 253 T HN -0.334 nan 8.240 nan 0.000 0.509 254 F N 1.262 121.031 119.950 -0.301 0.000 2.102 254 F HA 0.113 4.640 4.527 0.001 0.000 0.298 254 F C 2.784 178.499 175.800 -0.141 0.000 1.105 254 F CA 1.306 59.152 58.000 -0.257 0.000 1.239 254 F CB -0.924 37.908 39.000 -0.280 0.000 0.991 254 F HN 0.636 nan 8.300 nan 0.000 0.474 255 A N -0.119 122.742 122.820 0.069 0.000 2.125 255 A HA -0.162 4.158 4.320 0.001 0.000 0.219 255 A C 1.690 179.272 177.584 -0.003 0.000 1.156 255 A CA 1.680 53.733 52.037 0.026 0.000 0.671 255 A CB -0.811 18.195 19.000 0.010 0.000 0.794 255 A HN 0.294 nan 8.150 nan 0.000 0.459 256 D N 0.222 120.603 120.400 -0.032 0.000 2.309 256 D HA -0.022 4.619 4.640 0.001 0.000 0.212 256 D C 1.880 178.175 176.300 -0.008 0.000 0.968 256 D CA 1.139 55.117 54.000 -0.036 0.000 0.882 256 D CB -0.204 40.556 40.800 -0.068 0.000 0.918 256 D HN 0.494 nan 8.370 nan 0.000 0.503 257 A N -0.091 122.734 122.820 0.010 0.000 2.167 257 A HA 0.381 4.702 4.320 0.001 0.000 0.214 257 A C 1.614 179.215 177.584 0.028 0.000 1.151 257 A CA 1.392 53.447 52.037 0.030 0.000 0.735 257 A CB -0.162 18.869 19.000 0.050 0.000 0.802 257 A HN 0.325 nan 8.150 nan 0.000 0.467 258 G N -0.535 108.277 108.800 0.020 0.000 2.754 258 G HA2 -0.226 3.734 3.960 0.001 0.000 0.241 258 G HA3 -0.226 3.734 3.960 0.001 0.000 0.241 258 G C -0.185 174.727 174.900 0.020 0.000 1.281 258 G CA -0.053 45.058 45.100 0.017 0.000 0.971 258 G HN 0.530 nan 8.290 nan 0.000 0.569 259 E N 0.658 120.872 120.200 0.023 0.000 2.442 259 E HA 0.302 4.652 4.350 0.001 0.000 0.262 259 E C 0.756 177.372 176.600 0.027 0.000 1.004 259 E CA 0.040 56.454 56.400 0.023 0.000 0.928 259 E CB 0.554 30.270 29.700 0.027 0.000 0.937 259 E HN 0.423 nan 8.360 nan 0.000 0.446 260 I N 2.325 122.907 120.570 0.021 0.000 2.906 260 I HA -0.182 3.988 4.170 0.001 0.000 0.302 260 I C 1.545 177.682 176.117 0.032 0.000 1.220 260 I CA 1.496 62.807 61.300 0.019 0.000 1.441 260 I CB 0.002 38.008 38.000 0.011 0.000 1.336 260 I HN 0.940 nan 8.210 nan 0.000 0.565 261 G N 3.996 112.819 108.800 0.037 0.000 2.217 261 G HA2 -0.253 3.707 3.960 0.001 0.000 0.246 261 G HA3 -0.253 3.707 3.960 0.001 0.000 0.246 261 G C 0.277 175.223 174.900 0.077 0.000 0.990 261 G CA -0.397 44.739 45.100 0.059 0.000 0.627 261 G HN 0.570 nan 8.290 nan 0.000 0.522 262 N N 1.116 119.857 118.700 0.067 0.000 2.479 262 N HA 0.354 5.094 4.740 0.001 0.000 0.257 262 N C 0.832 176.394 175.510 0.088 0.000 1.232 262 N CA -0.267 52.829 53.050 0.077 0.000 0.920 262 N CB 0.427 38.950 38.487 0.061 0.000 1.105 262 N HN 0.200 nan 8.380 nan 0.000 0.444 263 I N 1.280 121.912 120.570 0.103 0.000 2.598 263 I HA 0.072 4.242 4.170 0.001 0.000 0.284 263 I C 0.621 176.795 176.117 0.094 0.000 1.140 263 I CA -0.246 61.115 61.300 0.100 0.000 1.420 263 I CB -0.677 37.408 38.000 0.141 0.000 1.387 263 I HN 0.397 nan 8.210 nan 0.000 0.553 264 A N 8.340 131.224 122.820 0.108 0.000 2.331 264 A HA 0.774 5.094 4.320 0.001 0.000 0.320 264 A C -0.413 177.289 177.584 0.197 0.000 1.138 264 A CA -0.563 51.548 52.037 0.123 0.000 0.790 264 A CB 0.938 19.987 19.000 0.081 0.000 1.206 264 A HN 0.632 nan 8.150 nan 0.000 0.470 265 I N 3.236 123.905 120.570 0.165 0.000 2.378 265 I HA 0.542 4.713 4.170 0.001 0.000 0.291 265 I C -0.569 175.662 176.117 0.190 0.000 0.992 265 I CA -0.546 60.840 61.300 0.143 0.000 1.154 265 I CB 1.200 39.237 38.000 0.061 0.000 1.315 265 I HN 0.846 nan 8.210 nan 0.000 0.448 266 Y N 4.291 124.557 120.300 -0.057 0.000 2.689 266 Y HA 0.703 5.253 4.550 0.001 0.000 0.333 266 Y C -1.770 174.077 175.900 -0.089 0.000 1.190 266 Y CA -1.458 56.599 58.100 -0.071 0.000 1.063 266 Y CB 1.163 39.497 38.460 -0.209 0.000 1.294 266 Y HN 0.217 nan 8.280 nan 0.000 0.466 267 L N 3.811 125.028 121.223 -0.008 0.000 2.257 267 L HA 0.335 4.676 4.340 0.001 0.000 0.290 267 L C -0.316 176.498 176.870 -0.094 0.000 1.044 267 L CA -0.737 53.997 54.840 -0.177 0.000 0.810 267 L CB 0.811 42.782 42.059 -0.146 0.000 1.193 267 L HN 0.806 nan 8.230 nan 0.000 0.425 268 N N 1.000 119.509 118.700 -0.317 0.000 2.288 268 N HA -0.057 4.683 4.740 0.001 0.000 0.237 268 N C 0.979 176.411 175.510 -0.130 0.000 1.311 268 N CA 0.071 53.014 53.050 -0.178 0.000 0.909 268 N CB 0.404 38.522 38.487 -0.615 0.000 1.167 268 N HN 0.518 nan 8.380 nan 0.000 0.476 269 S N -1.487 114.187 115.700 -0.044 0.000 2.555 269 S HA 0.007 4.478 4.470 0.001 0.000 0.230 269 S C 0.900 175.501 174.600 0.001 0.000 0.978 269 S CA 0.037 58.251 58.200 0.023 0.000 0.934 269 S CB -0.243 63.031 63.200 0.124 0.000 0.766 269 S HN 0.523 nan 8.310 nan 0.000 0.533 270 R N 0.445 120.875 120.500 -0.116 0.000 2.362 270 R HA 0.351 4.691 4.340 0.001 0.000 0.227 270 R C 1.576 177.843 176.300 -0.055 0.000 0.905 270 R CA 0.512 56.604 56.100 -0.014 0.000 1.067 270 R CB -0.721 29.566 30.300 -0.021 0.000 1.078 270 R HN 0.601 nan 8.270 nan 0.000 0.516 271 G N 0.445 109.090 108.800 -0.259 0.000 2.144 271 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 271 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 271 G C -0.511 173.814 174.900 -0.958 0.000 0.988 271 G CA -0.323 44.412 45.100 -0.609 0.000 0.659 271 G HN 0.273 nan 8.290 nan 0.000 0.522 272 Y N -0.871 119.120 120.300 -0.515 0.000 2.409 272 Y HA 0.654 5.204 4.550 0.001 0.000 0.339 272 Y C 0.595 176.224 175.900 -0.453 0.000 1.033 272 Y CA -1.174 56.659 58.100 -0.444 0.000 1.094 272 Y CB 1.605 39.853 38.460 -0.355 0.000 1.210 272 Y HN 0.212 nan 8.280 nan 0.000 0.456 273 L N 2.768 123.876 121.223 -0.192 0.000 2.540 273 L HA 0.231 4.571 4.340 0.001 0.000 0.276 273 L C -0.383 176.321 176.870 -0.276 0.000 1.212 273 L CA 1.085 55.783 54.840 -0.236 0.000 0.893 273 L CB -0.189 41.787 42.059 -0.138 0.000 1.138 273 L HN 0.643 nan 8.230 nan 0.000 0.491 274 S N 5.204 120.614 115.700 -0.483 0.000 2.651 274 S HA 0.717 5.187 4.470 0.001 0.000 0.279 274 S C -1.083 173.275 174.600 -0.402 0.000 1.148 274 S CA -0.617 57.282 58.200 -0.502 0.000 0.837 274 S CB 1.780 64.441 63.200 -0.898 0.000 1.138 274 S HN 0.705 nan 8.310 nan 0.000 0.478 275 I N 0.557 121.076 120.570 -0.086 0.000 2.722 275 I HA 0.827 4.997 4.170 0.001 0.000 0.295 275 I C -1.343 174.899 176.117 0.208 0.000 1.161 275 I CA -0.440 60.892 61.300 0.054 0.000 1.032 275 I CB 1.656 39.572 38.000 -0.140 0.000 1.244 275 I HN 0.904 nan 8.210 nan 0.000 0.421 276 A N 6.455 129.422 122.820 0.244 0.000 2.581 276 A HA 0.739 5.059 4.320 0.001 0.000 0.290 276 A C -1.538 176.125 177.584 0.131 0.000 1.119 276 A CA -0.828 51.348 52.037 0.232 0.000 0.670 276 A CB 1.739 21.020 19.000 0.469 0.000 1.280 276 A HN 0.677 nan 8.150 nan 0.000 0.425 277 R N 0.590 121.144 120.500 0.089 0.000 2.540 277 R HA 0.362 4.702 4.340 0.001 0.000 0.287 277 R C -0.728 175.602 176.300 0.051 0.000 0.980 277 R CA -0.950 55.196 56.100 0.077 0.000 0.966 277 R CB 1.096 31.439 30.300 0.072 0.000 1.106 277 R HN 0.725 nan 8.270 nan 0.000 0.480 278 N N 1.377 120.111 118.700 0.057 0.000 2.427 278 N HA 0.020 4.760 4.740 0.001 0.000 0.269 278 N C 0.033 175.521 175.510 -0.036 0.000 1.235 278 N CA 0.792 53.859 53.050 0.027 0.000 0.934 278 N CB 0.431 38.947 38.487 0.048 0.000 1.121 278 N HN 0.758 nan 8.380 nan 0.000 0.480 279 A N 1.838 124.579 122.820 -0.131 0.000 2.748 279 A HA 0.039 4.359 4.320 0.001 0.000 0.297 279 A C 0.187 177.738 177.584 -0.054 0.000 1.508 279 A CA 1.276 53.241 52.037 -0.120 0.000 0.799 279 A CB -1.972 16.982 19.000 -0.078 0.000 1.011 279 A HN 1.181 nan 8.150 nan 0.000 0.500 280 A N -0.975 121.818 122.820 -0.046 0.000 2.587 280 A HA 0.840 5.161 4.320 0.001 0.000 0.293 280 A C 0.040 177.617 177.584 -0.012 0.000 1.087 280 A CA 0.466 52.500 52.037 -0.005 0.000 0.692 280 A CB 0.758 19.772 19.000 0.025 0.000 1.291 280 A HN 1.696 nan 8.150 nan 0.000 0.407 281 S N 0.068 115.769 115.700 0.001 0.000 2.489 281 S HA 0.361 4.831 4.470 0.001 0.000 0.277 281 S C 0.767 175.338 174.600 -0.049 0.000 1.230 281 S CA -0.426 57.743 58.200 -0.051 0.000 1.053 281 S CB 0.426 63.623 63.200 -0.005 0.000 0.955 281 S HN 1.175 nan 8.310 nan 0.000 0.488 282 L N 6.446 127.630 121.223 -0.066 0.000 2.145 282 L HA 0.373 4.714 4.340 0.001 0.000 0.201 282 L C 2.281 179.163 176.870 0.021 0.000 1.075 282 L CA 2.130 56.991 54.840 0.034 0.000 0.773 282 L CB -1.113 40.952 42.059 0.010 0.000 0.936 282 L HN 0.783 nan 8.230 nan 0.000 0.451 283 A N -1.426 121.291 122.820 -0.171 0.000 1.930 283 A HA -0.124 4.196 4.320 0.001 0.000 0.215 283 A C 2.014 179.560 177.584 -0.064 0.000 1.176 283 A CA 1.313 53.271 52.037 -0.133 0.000 0.632 283 A CB -0.798 18.046 19.000 -0.260 0.000 0.819 283 A HN 0.519 nan 8.150 nan 0.000 0.445 284 Y N 0.023 120.268 120.300 -0.093 0.000 2.153 284 Y HA 0.000 4.550 4.550 0.000 0.000 0.289 284 Y C -0.141 175.612 175.900 -0.244 0.000 1.127 284 Y CA 0.891 58.875 58.100 -0.194 0.000 1.131 284 Y CB -2.094 36.273 38.460 -0.156 0.000 0.995 284 Y HN 0.257 nan 8.280 nan 0.000 0.505 285 P HA -0.168 nan 4.420 nan 0.000 0.216 285 P C 0.504 177.576 177.300 -0.380 0.000 1.150 285 P CA 1.826 64.661 63.100 -0.441 0.000 0.837 285 P CB -0.189 30.937 31.700 -0.957 0.000 0.786 286 Y N -3.476 116.956 120.300 0.220 0.000 2.507 286 Y HA 0.221 4.772 4.550 0.000 0.000 0.254 286 Y C 0.543 176.615 175.900 0.287 0.000 1.171 286 Y CA -0.662 57.572 58.100 0.224 0.000 1.238 286 Y CB -1.372 37.190 38.460 0.171 0.000 1.148 286 Y HN 0.109 nan 8.280 nan 0.000 0.525 287 H N 0.062 119.225 119.070 0.154 0.000 2.692 287 H HA -0.158 4.398 4.556 0.001 0.000 0.316 287 H C -0.204 175.209 175.328 0.141 0.000 1.176 287 H CA 0.281 56.411 56.048 0.137 0.000 1.142 287 H CB -1.472 28.352 29.762 0.103 0.000 1.475 287 H HN 0.289 nan 8.280 nan 0.000 0.423 288 L N 0.827 122.173 121.223 0.205 0.000 2.439 288 L HA 0.239 4.579 4.340 0.001 0.000 0.269 288 L C 0.792 177.722 176.870 0.100 0.000 1.179 288 L CA 0.557 55.488 54.840 0.151 0.000 0.828 288 L CB 0.574 42.715 42.059 0.136 0.000 1.106 288 L HN 0.035 nan 8.230 nan 0.000 0.467 289 K N 1.779 122.230 120.400 0.085 0.000 2.477 289 K HA 0.266 4.587 4.320 0.001 0.000 0.255 289 K C -0.873 175.751 176.600 0.040 0.000 0.952 289 K CA -0.869 55.458 56.287 0.066 0.000 0.826 289 K CB 2.136 34.683 32.500 0.078 0.000 1.331 289 K HN 0.545 nan 8.250 nan 0.000 0.437 290 E N -0.004 120.209 120.200 0.023 0.000 2.481 290 E HA 0.077 4.428 4.350 0.001 0.000 0.263 290 E C 0.633 177.242 176.600 0.015 0.000 0.992 290 E CA 1.626 58.031 56.400 0.008 0.000 0.938 290 E CB 0.152 29.849 29.700 -0.005 0.000 0.933 290 E HN 0.742 nan 8.360 nan 0.000 0.453 291 G N 3.567 112.373 108.800 0.010 0.000 2.258 291 G HA2 -0.296 3.664 3.960 0.001 0.000 0.233 291 G HA3 -0.296 3.664 3.960 0.001 0.000 0.233 291 G C 0.392 175.305 174.900 0.023 0.000 1.006 291 G CA 0.180 45.287 45.100 0.011 0.000 0.620 291 G HN 0.540 nan 8.290 nan 0.000 0.511 292 M N 2.370 121.990 119.600 0.034 0.000 2.252 292 M HA 0.355 4.836 4.480 0.001 0.000 0.333 292 M C 1.494 177.819 176.300 0.041 0.000 1.111 292 M CA 0.662 55.989 55.300 0.045 0.000 1.140 292 M CB 0.694 33.331 32.600 0.062 0.000 1.538 292 M HN 0.642 nan 8.290 nan 0.000 0.448 293 S N 2.020 117.745 115.700 0.042 0.000 2.572 293 S HA 0.538 5.009 4.470 0.001 0.000 0.279 293 S C -0.352 174.278 174.600 0.050 0.000 1.341 293 S CA -0.734 57.490 58.200 0.039 0.000 1.043 293 S CB 0.810 64.031 63.200 0.034 0.000 0.887 293 S HN 0.767 nan 8.310 nan 0.000 0.516 294 A N 2.995 125.842 122.820 0.045 0.000 2.385 294 A HA 0.660 4.980 4.320 0.001 0.000 0.290 294 A C -0.227 177.382 177.584 0.042 0.000 1.094 294 A CA -0.851 51.216 52.037 0.051 0.000 0.729 294 A CB 1.017 20.043 19.000 0.044 0.000 1.194 294 A HN 0.936 nan 8.150 nan 0.000 0.442 295 R N 2.274 122.802 120.500 0.047 0.000 2.514 295 R HA 0.725 5.066 4.340 0.001 0.000 0.301 295 R C -1.857 174.465 176.300 0.037 0.000 0.962 295 R CA -0.359 55.762 56.100 0.035 0.000 0.882 295 R CB 1.826 32.145 30.300 0.031 0.000 1.143 295 R HN 0.561 nan 8.270 nan 0.000 0.452 296 V N 4.539 124.467 119.914 0.023 0.000 2.656 296 V HA 0.518 4.639 4.120 0.001 0.000 0.307 296 V C -1.303 174.797 176.094 0.009 0.000 1.051 296 V CA -0.266 62.044 62.300 0.017 0.000 0.893 296 V CB 1.900 33.724 31.823 0.002 0.000 0.999 296 V HN 1.014 nan 8.190 nan 0.000 0.426 297 E N 5.240 125.446 120.200 0.011 0.000 2.392 297 E HA 0.774 5.125 4.350 0.001 0.000 0.279 297 E C -0.940 175.663 176.600 0.005 0.000 0.964 297 E CA -0.885 55.517 56.400 0.004 0.000 0.777 297 E CB 2.132 31.836 29.700 0.005 0.000 1.249 297 E HN 0.796 nan 8.360 nan 0.000 0.449 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.320 4.320 0.001 0.000 0.244 298 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486