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 2c4u_1_A 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 SREMVAIPSA 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 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 9 P HA 0.383 nan 4.420 nan 0.000 0.286 9 P C -0.988 176.302 177.300 -0.017 0.000 1.269 9 P CA 0.204 63.293 63.100 -0.019 0.000 0.787 9 P CB 0.942 32.623 31.700 -0.031 0.000 0.920 10 I N 3.147 123.698 120.570 -0.031 0.000 2.509 10 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 10 I C -0.171 175.873 176.117 -0.123 0.000 1.020 10 I CA -0.858 60.427 61.300 -0.024 0.000 1.088 10 I CB 1.890 39.935 38.000 0.075 0.000 1.267 10 I HN 0.158 nan 8.210 nan 0.000 0.430 11 I N 5.034 125.531 120.570 -0.121 0.000 2.406 11 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 11 I C -0.072 175.979 176.117 -0.110 0.000 0.999 11 I CA -0.466 60.726 61.300 -0.180 0.000 1.124 11 I CB 1.929 39.820 38.000 -0.183 0.000 1.289 11 I HN 0.582 nan 8.210 nan 0.000 0.441 12 A N 6.643 129.340 122.820 -0.206 0.000 2.288 12 A HA 0.684 5.003 4.320 -0.001 0.000 0.320 12 A C -1.175 176.521 177.584 0.187 0.000 1.217 12 A CA -0.272 51.749 52.037 -0.027 0.000 0.840 12 A CB 0.587 19.458 19.000 -0.215 0.000 1.179 12 A HN 0.511 nan 8.150 nan 0.000 0.504 13 F N 4.140 124.118 119.950 0.047 0.000 2.449 13 F HA 0.671 5.197 4.527 -0.001 0.000 0.342 13 F C -0.607 175.203 175.800 0.018 0.000 1.127 13 F CA -1.693 56.360 58.000 0.087 0.000 0.975 13 F CB 1.823 40.910 39.000 0.145 0.000 1.146 13 F HN 0.494 nan 8.300 nan 0.000 0.444 14 M N 6.583 126.191 119.600 0.013 0.000 2.263 14 M HA 0.504 4.983 4.480 -0.001 0.000 0.295 14 M C -1.403 174.809 176.300 -0.147 0.000 1.028 14 M CA 0.016 55.189 55.300 -0.213 0.000 0.921 14 M CB 1.547 34.159 32.600 0.020 0.000 1.601 14 M HN 0.797 nan 8.290 nan 0.000 0.440 15 S N 2.636 118.213 115.700 -0.205 0.000 2.705 15 S HA 0.624 5.094 4.470 -0.001 0.000 0.280 15 S C -0.483 174.147 174.600 0.051 0.000 1.174 15 S CA -0.504 57.708 58.200 0.021 0.000 0.823 15 S CB 1.727 64.941 63.200 0.022 0.000 1.162 15 S HN 0.679 nan 8.310 nan 0.000 0.487 16 D N 0.094 120.534 120.400 0.066 0.000 2.424 16 D HA 0.189 4.829 4.640 -0.001 0.000 0.220 16 D C 1.205 177.494 176.300 -0.018 0.000 1.150 16 D CA -0.252 53.746 54.000 -0.004 0.000 0.831 16 D CB -0.486 40.269 40.800 -0.074 0.000 0.981 16 D HN 0.463 nan 8.370 nan 0.000 0.500 17 L N 0.155 121.397 121.223 0.032 0.000 2.376 17 L HA 0.206 4.546 4.340 -0.001 0.000 0.219 17 L C 1.365 178.211 176.870 -0.041 0.000 1.133 17 L CA 0.665 55.507 54.840 0.002 0.000 0.816 17 L CB -0.681 41.407 42.059 0.049 0.000 0.933 17 L HN 0.344 nan 8.230 nan 0.000 0.449 18 G N 0.072 108.856 108.800 -0.026 0.000 2.756 18 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.678 18 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.678 18 G C 0.278 175.153 174.900 -0.042 0.000 1.349 18 G CA -0.176 44.902 45.100 -0.037 0.000 0.847 18 G HN 0.189 nan 8.290 nan 0.000 0.548 19 T N -3.787 110.745 114.554 -0.037 0.000 3.182 19 T HA 0.460 4.810 4.350 -0.001 0.000 0.277 19 T C 1.409 176.088 174.700 -0.035 0.000 1.013 19 T CA 1.241 63.319 62.100 -0.035 0.000 0.900 19 T CB 0.220 69.079 68.868 -0.016 0.000 1.098 19 T HN 1.852 nan 8.240 nan 0.000 0.543 20 T N -1.169 113.363 114.554 -0.038 0.000 3.132 20 T HA 0.384 4.734 4.350 -0.001 0.000 0.274 20 T C -0.057 174.627 174.700 -0.027 0.000 1.011 20 T CA -0.076 62.004 62.100 -0.032 0.000 0.899 20 T CB 0.052 68.899 68.868 -0.036 0.000 1.089 20 T HN 0.546 nan 8.240 nan 0.000 0.543 21 D N 0.162 120.547 120.400 -0.025 0.000 3.236 21 D HA 0.193 4.832 4.640 -0.001 0.000 0.325 21 D C -0.180 176.119 176.300 -0.002 0.000 1.352 21 D CA -0.282 53.709 54.000 -0.015 0.000 0.979 21 D CB -0.094 40.691 40.800 -0.023 0.000 1.410 21 D HN 0.021 nan 8.370 nan 0.000 0.588 22 D N -0.806 119.604 120.400 0.016 0.000 2.369 22 D HA 0.076 4.715 4.640 -0.001 0.000 0.211 22 D C 0.854 177.207 176.300 0.088 0.000 1.077 22 D CA -0.040 53.986 54.000 0.043 0.000 0.842 22 D CB 0.103 40.931 40.800 0.047 0.000 0.947 22 D HN 0.169 nan 8.370 nan 0.000 0.509 23 S N 0.593 116.347 115.700 0.090 0.000 2.369 23 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 23 S C 2.199 176.957 174.600 0.264 0.000 1.043 23 S CA 1.643 59.972 58.200 0.215 0.000 1.074 23 S CB -0.428 62.836 63.200 0.106 0.000 0.962 23 S HN 0.229 nan 8.310 nan 0.000 0.433 24 V N 1.923 121.902 119.914 0.109 0.000 2.343 24 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 24 V C 2.592 178.771 176.094 0.142 0.000 1.051 24 V CA 1.671 64.027 62.300 0.092 0.000 1.036 24 V CB -1.271 30.392 31.823 -0.267 0.000 0.654 24 V HN 0.566 nan 8.190 nan 0.000 0.451 25 A N -0.877 121.999 122.820 0.094 0.000 1.969 25 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 25 A C 2.191 179.831 177.584 0.093 0.000 1.169 25 A CA 1.695 53.789 52.037 0.096 0.000 0.635 25 A CB -0.420 18.623 19.000 0.071 0.000 0.810 25 A HN 0.630 nan 8.150 nan 0.000 0.445 26 Q N -0.914 118.948 119.800 0.103 0.000 2.084 26 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 26 Q C 2.324 178.322 176.000 -0.003 0.000 0.978 26 Q CA 1.695 57.539 55.803 0.069 0.000 0.844 26 Q CB -0.464 28.347 28.738 0.122 0.000 0.898 26 Q HN 0.780 nan 8.270 nan 0.000 0.426 27 C N 0.863 120.161 119.300 -0.003 0.000 2.436 27 C HA -0.126 4.333 4.460 -0.001 0.000 0.277 27 C C 2.455 177.376 174.990 -0.116 0.000 1.241 27 C CA 0.710 59.665 59.018 -0.106 0.000 1.721 27 C CB -0.714 26.992 27.740 -0.056 0.000 2.043 27 C HN 0.473 nan 8.230 nan 0.000 0.472 28 K N 0.544 120.940 120.400 -0.007 0.000 2.063 28 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 28 K C 2.225 178.853 176.600 0.047 0.000 1.048 28 K CA 1.677 57.960 56.287 -0.007 0.000 0.928 28 K CB -0.580 32.019 32.500 0.164 0.000 0.713 28 K HN 0.614 nan 8.250 nan 0.000 0.442 29 G N 1.304 110.170 108.800 0.110 0.000 2.432 29 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 29 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 29 G C 1.457 176.382 174.900 0.042 0.000 1.135 29 G CA 0.553 45.733 45.100 0.133 0.000 0.767 29 G HN 0.111 nan 8.290 nan 0.000 0.550 30 L N -0.326 120.868 121.223 -0.049 0.000 2.109 30 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 30 L C 3.071 179.845 176.870 -0.161 0.000 1.086 30 L CA 0.637 55.416 54.840 -0.101 0.000 0.760 30 L CB -0.300 41.677 42.059 -0.136 0.000 0.910 30 L HN 0.236 nan 8.230 nan 0.000 0.437 31 M N -1.338 118.121 119.600 -0.234 0.000 2.080 31 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 31 M C 2.274 178.375 176.300 -0.332 0.000 1.068 31 M CA 2.058 57.148 55.300 -0.350 0.000 1.109 31 M CB -0.590 31.720 32.600 -0.483 0.000 1.342 31 M HN 0.119 nan 8.290 nan 0.000 0.405 32 Y N 0.023 120.269 120.300 -0.090 0.000 2.352 32 Y HA -0.099 4.451 4.550 -0.001 0.000 0.292 32 Y C 2.758 178.612 175.900 -0.076 0.000 1.136 32 Y CA 1.118 59.176 58.100 -0.070 0.000 1.227 32 Y CB -0.848 37.586 38.460 -0.044 0.000 0.991 32 Y HN 0.220 nan 8.280 nan 0.000 0.545 33 S N -0.017 115.707 115.700 0.039 0.000 2.382 33 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 33 S C 1.944 176.505 174.600 -0.066 0.000 1.027 33 S CA 1.454 59.649 58.200 -0.009 0.000 0.991 33 S CB -0.344 62.840 63.200 -0.026 0.000 0.823 33 S HN 0.405 nan 8.310 nan 0.000 0.469 34 I N -0.624 119.858 120.570 -0.147 0.000 2.731 34 I HA 0.085 4.255 4.170 -0.001 0.000 0.260 34 I C 0.805 176.806 176.117 -0.194 0.000 1.138 34 I CA 0.424 61.571 61.300 -0.255 0.000 1.461 34 I CB 0.360 38.052 38.000 -0.514 0.000 1.128 34 I HN 0.253 nan 8.210 nan 0.000 0.438 35 C N 2.382 121.592 119.300 -0.149 0.000 3.164 35 C HA 0.399 4.858 4.460 -0.001 0.000 0.250 35 C C -1.603 173.373 174.990 -0.022 0.000 1.151 35 C CA -1.491 57.468 59.018 -0.099 0.000 1.449 35 C CB -0.191 27.465 27.740 -0.139 0.000 1.825 35 C HN 0.099 nan 8.230 nan 0.000 0.478 36 P HA -0.039 nan 4.420 nan 0.000 0.220 36 P C 0.863 178.230 177.300 0.112 0.000 1.148 36 P CA 1.426 64.577 63.100 0.085 0.000 0.803 36 P CB 0.169 31.893 31.700 0.040 0.000 0.782 37 D N -0.993 119.443 120.400 0.060 0.000 2.349 37 D HA 0.004 4.643 4.640 -0.001 0.000 0.224 37 D C 0.691 177.032 176.300 0.068 0.000 1.029 37 D CA 0.189 54.222 54.000 0.055 0.000 0.879 37 D CB -0.132 40.682 40.800 0.023 0.000 0.906 37 D HN 0.039 nan 8.370 nan 0.000 0.528 38 V N 0.760 120.713 119.914 0.066 0.000 3.051 38 V HA 0.104 4.224 4.120 -0.001 0.000 0.306 38 V C 0.088 176.236 176.094 0.089 0.000 1.083 38 V CA 0.316 62.617 62.300 0.002 0.000 1.104 38 V CB 1.489 33.220 31.823 -0.152 0.000 1.027 38 V HN 0.034 nan 8.190 nan 0.000 0.483 39 T N 5.093 119.677 114.554 0.049 0.000 2.792 39 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 39 T C -0.691 174.044 174.700 0.058 0.000 0.990 39 T CA -0.361 61.803 62.100 0.107 0.000 0.960 39 T CB 1.376 70.306 68.868 0.103 0.000 0.939 39 T HN 0.497 nan 8.240 nan 0.000 0.439 40 V N 3.774 123.743 119.914 0.091 0.000 2.370 40 V HA 0.421 4.540 4.120 -0.001 0.000 0.283 40 V C -0.024 176.170 176.094 0.165 0.000 1.023 40 V CA -0.825 61.518 62.300 0.070 0.000 0.857 40 V CB 1.393 33.222 31.823 0.009 0.000 0.985 40 V HN 0.725 nan 8.190 nan 0.000 0.443 41 V N 4.004 124.031 119.914 0.188 0.000 2.370 41 V HA 0.332 4.452 4.120 -0.001 0.000 0.283 41 V C -0.028 176.210 176.094 0.240 0.000 1.023 41 V CA -0.759 61.683 62.300 0.237 0.000 0.857 41 V CB 1.408 33.443 31.823 0.354 0.000 0.985 41 V HN 0.792 nan 8.190 nan 0.000 0.443 42 D N 3.479 124.009 120.400 0.217 0.000 2.425 42 D HA 0.194 4.834 4.640 -0.001 0.000 0.247 42 D C 0.724 177.064 176.300 0.066 0.000 1.147 42 D CA 0.074 54.169 54.000 0.158 0.000 0.879 42 D CB 2.400 43.308 40.800 0.180 0.000 1.179 42 D HN 0.243 nan 8.370 nan 0.000 0.456 43 V N 1.673 121.553 119.914 -0.058 0.000 2.523 43 V HA 0.048 4.167 4.120 -0.001 0.000 0.226 43 V C 0.852 176.829 176.094 -0.195 0.000 1.107 43 V CA 0.722 62.988 62.300 -0.056 0.000 1.121 43 V CB 0.028 31.844 31.823 -0.011 0.000 0.753 43 V HN 0.866 nan 8.190 nan 0.000 0.497 44 C N -1.442 117.639 119.300 -0.364 0.000 3.241 44 C HA 0.645 5.105 4.460 -0.001 0.000 0.312 44 C C 0.155 174.768 174.990 -0.628 0.000 1.350 44 C CA -0.585 58.187 59.018 -0.411 0.000 1.415 44 C CB 1.090 28.590 27.740 -0.400 0.000 1.770 44 C HN 0.624 nan 8.230 nan 0.000 0.466 45 H N 0.343 119.320 119.070 -0.154 0.000 2.916 45 H HA 0.208 4.763 4.556 -0.001 0.000 0.262 45 H C 1.080 176.339 175.328 -0.115 0.000 1.178 45 H CA 0.817 56.772 56.048 -0.155 0.000 1.090 45 H CB 0.593 30.252 29.762 -0.173 0.000 1.657 45 H HN 0.856 nan 8.280 nan 0.000 0.601 46 S N 0.252 115.925 115.700 -0.046 0.000 2.602 46 S HA 0.121 4.591 4.470 -0.001 0.000 0.240 46 S C 0.915 175.498 174.600 -0.028 0.000 0.992 46 S CA -0.674 57.496 58.200 -0.050 0.000 0.971 46 S CB -0.211 62.943 63.200 -0.078 0.000 0.855 46 S HN 0.303 nan 8.310 nan 0.000 0.481 47 M N 1.141 120.760 119.600 0.032 0.000 2.245 47 M HA 0.242 4.722 4.480 -0.001 0.000 0.312 47 M C -0.415 175.868 176.300 -0.028 0.000 1.070 47 M CA 0.351 55.714 55.300 0.105 0.000 1.162 47 M CB -0.463 32.241 32.600 0.174 0.000 1.448 47 M HN -0.024 nan 8.290 nan 0.000 0.446 48 T N 3.107 117.638 114.554 -0.038 0.000 2.817 48 T HA 0.256 4.606 4.350 -0.001 0.000 0.295 48 T C -2.304 172.253 174.700 -0.237 0.000 0.958 48 T CA -0.579 61.447 62.100 -0.122 0.000 1.157 48 T CB -0.273 68.556 68.868 -0.065 0.000 0.898 48 T HN 0.514 nan 8.240 nan 0.000 0.536 49 P HA -0.075 nan 4.420 nan 0.000 0.265 49 P C 0.364 177.196 177.300 -0.780 0.000 1.187 49 P CA 0.155 62.700 63.100 -0.926 0.000 0.766 49 P CB 0.133 30.803 31.700 -1.716 0.000 0.820 50 W N -0.198 121.116 121.300 0.023 0.000 2.589 50 W HA -0.178 4.482 4.660 -0.001 0.000 0.272 50 W C -0.154 176.351 176.519 -0.024 0.000 1.060 50 W CA 0.315 57.665 57.345 0.007 0.000 0.533 50 W CB -2.269 27.195 29.460 0.006 0.000 2.084 50 W HN 0.368 nan 8.180 nan 0.000 1.371 51 D N 1.733 122.168 120.400 0.058 0.000 2.557 51 D HA 0.335 4.974 4.640 -0.001 0.000 0.236 51 D C 1.463 177.714 176.300 -0.081 0.000 1.154 51 D CA 0.540 54.532 54.000 -0.015 0.000 0.985 51 D CB 0.440 41.217 40.800 -0.040 0.000 1.010 51 D HN -0.027 nan 8.370 nan 0.000 0.516 52 V N 1.249 121.112 119.914 -0.086 0.000 2.490 52 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 52 V C 1.678 177.630 176.094 -0.237 0.000 1.061 52 V CA 1.322 63.570 62.300 -0.088 0.000 1.064 52 V CB -0.452 31.384 31.823 0.022 0.000 0.670 52 V HN 0.139 nan 8.190 nan 0.000 0.461 53 E N 0.694 120.565 120.200 -0.549 0.000 2.110 53 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 53 E C 2.265 178.686 176.600 -0.300 0.000 0.988 53 E CA 1.656 57.666 56.400 -0.650 0.000 0.804 53 E CB -0.299 28.997 29.700 -0.673 0.000 0.745 53 E HN 0.844 nan 8.360 nan 0.000 0.458 54 E N -0.224 119.812 120.200 -0.273 0.000 2.072 54 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 54 E C 2.132 178.426 176.600 -0.510 0.000 0.982 54 E CA 1.024 57.220 56.400 -0.340 0.000 0.803 54 E CB -0.176 29.392 29.700 -0.220 0.000 0.755 54 E HN 0.319 nan 8.360 nan 0.000 0.453 55 G N 0.772 109.418 108.800 -0.255 0.000 2.408 55 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 55 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 55 G C 1.636 176.488 174.900 -0.080 0.000 1.150 55 G CA 0.846 45.869 45.100 -0.127 0.000 0.776 55 G HN 0.385 nan 8.290 nan 0.000 0.542 56 A N 0.754 123.555 122.820 -0.032 0.000 1.933 56 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 56 A C 2.395 179.979 177.584 -0.001 0.000 1.175 56 A CA 1.527 53.597 52.037 0.054 0.000 0.628 56 A CB -0.399 18.734 19.000 0.222 0.000 0.814 56 A HN 0.339 nan 8.150 nan 0.000 0.444 57 R N -1.649 118.775 120.500 -0.127 0.000 2.105 57 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 57 R C 1.336 177.660 176.300 0.039 0.000 1.135 57 R CA 1.624 57.667 56.100 -0.095 0.000 0.967 57 R CB -0.367 29.813 30.300 -0.199 0.000 0.861 57 R HN 0.681 nan 8.270 nan 0.000 0.442 58 Y N -0.166 120.190 120.300 0.093 0.000 2.529 58 Y HA 0.048 4.598 4.550 -0.001 0.000 0.290 58 Y C 1.791 177.736 175.900 0.075 0.000 1.177 58 Y CA 0.017 58.166 58.100 0.082 0.000 1.305 58 Y CB -0.179 38.305 38.460 0.041 0.000 1.047 58 Y HN 0.174 nan 8.280 nan 0.000 0.522 59 I N -5.644 115.040 120.570 0.191 0.000 4.526 59 I HA 0.172 4.342 4.170 -0.001 0.000 0.330 59 I C 1.510 177.691 176.117 0.107 0.000 1.323 59 I CA 0.240 61.620 61.300 0.135 0.000 1.218 59 I CB -0.271 37.839 38.000 0.184 0.000 1.233 59 I HN -0.167 nan 8.210 nan 0.000 0.430 60 V N 2.059 122.044 119.914 0.118 0.000 2.343 60 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 60 V C 1.655 177.909 176.094 0.267 0.000 1.051 60 V CA 2.735 65.120 62.300 0.141 0.000 1.036 60 V CB -0.365 31.514 31.823 0.093 0.000 0.654 60 V HN 0.523 nan 8.190 nan 0.000 0.451 61 D N -1.145 119.399 120.400 0.240 0.000 2.358 61 D HA 0.118 4.758 4.640 -0.001 0.000 0.224 61 D C 1.746 178.263 176.300 0.362 0.000 1.123 61 D CA 0.177 54.361 54.000 0.306 0.000 0.833 61 D CB -0.104 40.890 40.800 0.324 0.000 0.946 61 D HN 0.466 nan 8.370 nan 0.000 0.505 62 L N 0.567 121.894 121.223 0.174 0.000 1.994 62 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 62 L C -0.454 176.536 176.870 0.200 0.000 1.071 62 L CA 1.302 56.219 54.840 0.129 0.000 0.745 62 L CB -1.430 40.367 42.059 -0.437 0.000 0.892 62 L HN 0.084 nan 8.230 nan 0.000 0.431 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.213 178.425 177.300 -0.146 0.000 1.153 63 P CA 1.505 64.379 63.100 -0.378 0.000 0.858 63 P CB -0.227 31.093 31.700 -0.633 0.000 0.789 64 R N -1.141 119.348 120.500 -0.017 0.000 2.193 64 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 64 R C 1.510 177.815 176.300 0.008 0.000 1.110 64 R CA 1.445 57.563 56.100 0.030 0.000 0.988 64 R CB -1.416 28.851 30.300 -0.054 0.000 0.871 64 R HN 0.173 nan 8.270 nan 0.000 0.458 65 F N 0.126 120.262 119.950 0.310 0.000 2.615 65 F HA 0.257 4.784 4.527 -0.001 0.000 0.297 65 F C 0.522 176.404 175.800 0.137 0.000 1.124 65 F CA 0.120 58.255 58.000 0.225 0.000 1.451 65 F CB 0.069 39.164 39.000 0.158 0.000 1.103 65 F HN -0.165 nan 8.300 nan 0.000 0.569 66 F N 0.993 121.189 119.950 0.411 0.000 2.470 66 F HA 0.417 4.944 4.527 -0.001 0.000 0.329 66 F C -1.933 174.102 175.800 0.390 0.000 1.072 66 F CA -2.970 55.254 58.000 0.374 0.000 0.989 66 F CB 0.640 39.860 39.000 0.367 0.000 1.193 66 F HN -0.365 nan 8.300 nan 0.000 0.481 67 P HA -0.014 nan 4.420 nan 0.000 0.267 67 P C -0.847 176.584 177.300 0.218 0.000 1.200 67 P CA -0.046 63.196 63.100 0.237 0.000 0.772 67 P CB 0.442 32.216 31.700 0.123 0.000 0.855 68 E N 0.685 120.895 120.200 0.018 0.000 2.502 68 E HA 0.187 4.537 4.350 -0.001 0.000 0.261 68 E C 1.278 177.740 176.600 -0.230 0.000 0.974 68 E CA 1.041 57.269 56.400 -0.286 0.000 0.936 68 E CB -0.350 29.218 29.700 -0.221 0.000 0.926 68 E HN 0.806 nan 8.360 nan 0.000 0.459 69 G N 2.734 111.322 108.800 -0.354 0.000 2.213 69 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 69 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 69 G C 0.502 175.315 174.900 -0.145 0.000 0.991 69 G CA 0.100 45.085 45.100 -0.191 0.000 0.629 69 G HN 0.544 nan 8.290 nan 0.000 0.517 70 T N 1.072 115.558 114.554 -0.113 0.000 2.946 70 T HA 0.404 4.753 4.350 -0.001 0.000 0.311 70 T C 0.444 174.918 174.700 -0.377 0.000 1.063 70 T CA 0.561 62.547 62.100 -0.191 0.000 1.139 70 T CB 2.006 70.795 68.868 -0.132 0.000 0.994 70 T HN 0.581 nan 8.240 nan 0.000 0.547 71 V N 4.100 123.726 119.914 -0.480 0.000 2.417 71 V HA 0.408 4.527 4.120 -0.001 0.000 0.291 71 V C -0.581 175.115 176.094 -0.663 0.000 1.024 71 V CA -0.795 61.244 62.300 -0.434 0.000 0.861 71 V CB 1.025 32.727 31.823 -0.203 0.000 0.985 71 V HN 0.717 nan 8.190 nan 0.000 0.436 72 F N 3.386 123.151 119.950 -0.308 0.000 2.350 72 F HA 0.626 5.152 4.527 -0.001 0.000 0.365 72 F C 0.745 176.475 175.800 -0.117 0.000 1.122 72 F CA -0.574 57.209 58.000 -0.362 0.000 1.139 72 F CB 1.102 39.568 39.000 -0.891 0.000 1.220 72 F HN 0.518 nan 8.300 nan 0.000 0.499 73 A N 2.893 125.790 122.820 0.129 0.000 2.316 73 A HA 0.597 4.916 4.320 -0.001 0.000 0.311 73 A C 0.018 177.825 177.584 0.372 0.000 1.339 73 A CA -0.381 51.768 52.037 0.187 0.000 0.960 73 A CB -0.403 18.610 19.000 0.022 0.000 1.152 73 A HN 0.690 nan 8.150 nan 0.000 0.547 74 T N -0.376 114.372 114.554 0.324 0.000 2.890 74 T HA 0.664 5.013 4.350 -0.001 0.000 0.295 74 T C -0.558 174.302 174.700 0.266 0.000 0.993 74 T CA -0.525 61.758 62.100 0.305 0.000 0.979 74 T CB 1.453 70.499 68.868 0.296 0.000 0.967 74 T HN 0.643 nan 8.240 nan 0.000 0.441 75 T N 1.579 116.295 114.554 0.270 0.000 3.032 75 T HA 0.651 5.000 4.350 -0.001 0.000 0.312 75 T C -1.394 173.434 174.700 0.213 0.000 1.078 75 T CA -0.353 61.901 62.100 0.257 0.000 1.028 75 T CB 1.963 71.063 68.868 0.387 0.000 1.091 75 T HN 0.919 nan 8.240 nan 0.000 0.457 76 T N 4.159 118.810 114.554 0.162 0.000 2.937 76 T HA 0.522 4.872 4.350 -0.001 0.000 0.297 76 T C -1.649 173.169 174.700 0.196 0.000 0.991 76 T CA -0.353 61.846 62.100 0.166 0.000 0.990 76 T CB 0.742 69.666 68.868 0.094 0.000 0.991 76 T HN 0.643 nan 8.240 nan 0.000 0.440 77 Y N 6.121 126.555 120.300 0.224 0.000 2.726 77 Y HA 0.321 4.870 4.550 -0.001 0.000 0.367 77 Y C -1.727 174.313 175.900 0.234 0.000 1.038 77 Y CA -2.202 56.040 58.100 0.237 0.000 1.174 77 Y CB 1.283 39.911 38.460 0.280 0.000 1.265 77 Y HN 0.607 nan 8.280 nan 0.000 0.622 78 P HA -0.206 nan 4.420 nan 0.000 0.218 78 P C 0.857 178.275 177.300 0.196 0.000 1.146 78 P CA 1.426 64.714 63.100 0.313 0.000 0.813 78 P CB 0.344 32.176 31.700 0.220 0.000 0.778 79 A N -1.401 121.577 122.820 0.264 0.000 2.462 79 A HA 0.147 4.467 4.320 -0.001 0.000 0.261 79 A C 0.842 178.511 177.584 0.141 0.000 1.323 79 A CA -0.040 52.110 52.037 0.189 0.000 0.913 79 A CB -1.207 17.906 19.000 0.189 0.000 1.028 79 A HN 0.096 nan 8.150 nan 0.000 0.511 80 T N -0.378 114.219 114.554 0.071 0.000 2.946 80 T HA 0.340 4.690 4.350 -0.001 0.000 0.312 80 T C 1.501 175.762 174.700 -0.731 0.000 1.066 80 T CA 1.778 63.587 62.100 -0.485 0.000 1.138 80 T CB 0.057 68.773 68.868 -0.253 0.000 1.014 80 T HN 1.730 nan 8.240 nan 0.000 0.544 81 G N 2.997 110.847 108.800 -1.583 0.000 2.179 81 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 81 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 81 G C 0.403 175.150 174.900 -0.255 0.000 0.977 81 G CA 1.036 45.698 45.100 -0.730 0.000 0.641 81 G HN 1.321 nan 8.290 nan 0.000 0.533 82 T N -3.458 111.003 114.554 -0.155 0.000 2.893 82 T HA 0.613 4.962 4.350 -0.001 0.000 0.281 82 T C 1.811 176.598 174.700 0.145 0.000 1.027 82 T CA 1.158 63.275 62.100 0.029 0.000 0.953 82 T CB 0.818 69.709 68.868 0.038 0.000 1.434 82 T HN 0.780 nan 8.240 nan 0.000 0.597 83 T N -2.100 112.527 114.554 0.121 0.000 3.085 83 T HA 0.120 4.470 4.350 -0.001 0.000 0.263 83 T C 1.111 175.902 174.700 0.153 0.000 1.127 83 T CA 0.536 62.710 62.100 0.125 0.000 1.103 83 T CB -0.667 68.250 68.868 0.083 0.000 0.921 83 T HN 0.697 nan 8.240 nan 0.000 0.510 84 T N 2.349 117.020 114.554 0.194 0.000 2.926 84 T HA 0.318 4.668 4.350 -0.001 0.000 0.307 84 T C -0.110 174.752 174.700 0.272 0.000 1.059 84 T CA -0.400 61.829 62.100 0.215 0.000 1.122 84 T CB 0.185 69.194 68.868 0.235 0.000 0.972 84 T HN 0.187 nan 8.240 nan 0.000 0.545 85 R N 2.610 123.232 120.500 0.203 0.000 2.888 85 R HA 0.495 4.834 4.340 -0.001 0.000 0.266 85 R C -0.075 176.340 176.300 0.192 0.000 1.020 85 R CA -0.751 55.458 56.100 0.182 0.000 0.963 85 R CB 1.770 32.128 30.300 0.097 0.000 1.197 85 R HN 0.647 nan 8.270 nan 0.000 0.481 86 S N 0.103 115.923 115.700 0.200 0.000 2.600 86 S HA 0.211 4.681 4.470 -0.001 0.000 0.265 86 S C -0.221 174.436 174.600 0.095 0.000 1.325 86 S CA -0.592 57.702 58.200 0.155 0.000 1.002 86 S CB 1.104 64.413 63.200 0.182 0.000 0.921 86 S HN 0.362 nan 8.310 nan 0.000 0.554 87 V N 0.983 120.940 119.914 0.073 0.000 2.555 87 V HA 0.799 4.918 4.120 -0.001 0.000 0.302 87 V C -0.574 175.576 176.094 0.093 0.000 1.038 87 V CA -0.668 61.668 62.300 0.060 0.000 0.887 87 V CB 1.171 32.992 31.823 -0.004 0.000 0.991 87 V HN 0.976 nan 8.190 nan 0.000 0.434 88 A N 6.444 129.345 122.820 0.135 0.000 2.304 88 A HA 0.824 5.143 4.320 -0.001 0.000 0.314 88 A C -0.664 177.040 177.584 0.201 0.000 1.187 88 A CA -0.242 51.898 52.037 0.172 0.000 0.810 88 A CB 1.433 20.540 19.000 0.178 0.000 1.183 88 A HN 1.868 nan 8.150 nan 0.000 0.487 89 V N 0.525 120.551 119.914 0.187 0.000 2.588 89 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 89 V C -0.193 176.055 176.094 0.257 0.000 1.042 89 V CA -0.981 61.422 62.300 0.171 0.000 0.877 89 V CB 1.530 33.370 31.823 0.027 0.000 0.996 89 V HN 0.936 nan 8.190 nan 0.000 0.425 90 R N 4.614 125.276 120.500 0.270 0.000 2.196 90 R HA 0.596 4.936 4.340 -0.001 0.000 0.340 90 R C 0.050 176.529 176.300 0.299 0.000 1.043 90 R CA -0.551 55.711 56.100 0.271 0.000 0.883 90 R CB 0.761 31.196 30.300 0.226 0.000 1.078 90 R HN 0.950 nan 8.270 nan 0.000 0.462 91 I N 0.937 121.707 120.570 0.334 0.000 3.211 91 I HA 0.215 4.384 4.170 -0.001 0.000 0.297 91 I C 0.974 177.259 176.117 0.281 0.000 1.095 91 I CA -0.530 60.964 61.300 0.323 0.000 1.239 91 I CB 0.858 39.045 38.000 0.312 0.000 1.455 91 I HN 0.579 nan 8.210 nan 0.000 0.630 92 K N 0.076 120.630 120.400 0.256 0.000 2.218 92 K HA 0.178 4.498 4.320 -0.001 0.000 0.222 92 K C 0.488 177.232 176.600 0.239 0.000 1.030 92 K CA 0.042 56.449 56.287 0.200 0.000 0.946 92 K CB 0.184 32.762 32.500 0.130 0.000 1.000 92 K HN 0.609 nan 8.250 nan 0.000 0.461 93 Q N 0.649 120.600 119.800 0.251 0.000 2.257 93 Q HA 0.299 4.639 4.340 -0.001 0.000 0.255 93 Q C -1.283 174.948 176.000 0.385 0.000 0.920 93 Q CA -0.238 55.738 55.803 0.288 0.000 0.927 93 Q CB 1.844 30.701 28.738 0.200 0.000 1.229 93 Q HN 0.437 nan 8.270 nan 0.000 0.433 94 A N 2.607 125.694 122.820 0.446 0.000 2.899 94 A HA 0.393 4.713 4.320 -0.001 0.000 0.287 94 A C 0.335 178.106 177.584 0.312 0.000 1.715 94 A CA -0.052 52.243 52.037 0.431 0.000 1.393 94 A CB -0.546 18.788 19.000 0.556 0.000 1.070 94 A HN 0.597 nan 8.150 nan 0.000 0.587 95 A N 3.399 126.375 122.820 0.259 0.000 2.475 95 A HA 0.367 4.686 4.320 -0.001 0.000 0.293 95 A C 0.621 178.092 177.584 -0.189 0.000 1.252 95 A CA -0.362 51.656 52.037 -0.032 0.000 0.920 95 A CB -0.508 18.439 19.000 -0.088 0.000 1.125 95 A HN 0.775 nan 8.150 nan 0.000 0.528 96 K N 1.493 121.614 120.400 -0.464 0.000 2.408 96 K HA -0.065 4.254 4.320 -0.001 0.000 0.247 96 K C 0.842 177.287 176.600 -0.259 0.000 1.048 96 K CA 1.113 57.099 56.287 -0.502 0.000 1.139 96 K CB 0.061 32.215 32.500 -0.577 0.000 0.732 96 K HN 0.857 nan 8.250 nan 0.000 0.474 97 G N 0.995 109.678 108.800 -0.195 0.000 2.835 97 G HA2 0.782 4.742 3.960 -0.001 0.000 0.293 97 G HA3 0.782 4.742 3.960 -0.001 0.000 0.293 97 G C -0.068 174.790 174.900 -0.070 0.000 1.310 97 G CA -0.266 44.777 45.100 -0.095 0.000 1.041 97 G HN 0.889 nan 8.290 nan 0.000 0.508 98 G N -2.163 106.619 108.800 -0.030 0.000 2.661 98 G HA2 0.383 4.343 3.960 -0.001 0.000 0.685 98 G HA3 0.383 4.343 3.960 -0.001 0.000 0.685 98 G C 0.799 175.654 174.900 -0.075 0.000 1.298 98 G CA 0.251 45.336 45.100 -0.025 0.000 0.855 98 G HN 1.901 nan 8.290 nan 0.000 0.560 99 A N -0.325 122.458 122.820 -0.062 0.000 2.263 99 A HA 0.334 4.653 4.320 -0.001 0.000 0.205 99 A C 1.991 179.542 177.584 -0.056 0.000 1.226 99 A CA 2.306 54.298 52.037 -0.075 0.000 0.810 99 A CB -0.285 18.708 19.000 -0.012 0.000 0.784 99 A HN 1.110 nan 8.150 nan 0.000 0.486 100 R N -1.825 118.636 120.500 -0.066 0.000 2.709 100 R HA 0.235 4.574 4.340 -0.001 0.000 0.200 100 R C 0.288 176.536 176.300 -0.086 0.000 0.974 100 R CA 0.998 57.062 56.100 -0.060 0.000 1.416 100 R CB 0.082 30.361 30.300 -0.034 0.000 1.709 100 R HN 1.106 nan 8.270 nan 0.000 0.546 101 G N 2.832 111.572 108.800 -0.100 0.000 3.322 101 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.686 101 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.686 101 G C -0.974 173.825 174.900 -0.169 0.000 1.015 101 G CA 0.107 45.121 45.100 -0.142 0.000 0.826 101 G HN 0.492 nan 8.290 nan 0.000 0.538 102 Q N 0.399 120.060 119.800 -0.232 0.000 2.900 102 Q HA 0.436 4.775 4.340 -0.001 0.000 0.297 102 Q C -1.002 174.819 176.000 -0.298 0.000 0.889 102 Q CA -1.324 54.332 55.803 -0.244 0.000 0.777 102 Q CB 0.719 29.399 28.738 -0.096 0.000 1.518 102 Q HN 0.684 nan 8.270 nan 0.000 0.430 103 W N 0.620 121.880 121.300 -0.066 0.000 2.184 103 W HA 0.631 5.291 4.660 -0.001 0.000 0.338 103 W C 0.448 176.868 176.519 -0.166 0.000 1.257 103 W CA -0.048 57.239 57.345 -0.097 0.000 1.243 103 W CB 1.006 30.437 29.460 -0.047 0.000 1.122 103 W HN 0.719 nan 8.180 nan 0.000 0.585 104 A N 1.843 124.683 122.820 0.033 0.000 2.279 104 A HA 0.903 5.223 4.320 -0.001 0.000 0.303 104 A C 0.313 177.704 177.584 -0.321 0.000 1.108 104 A CA 0.296 52.261 52.037 -0.120 0.000 0.830 104 A CB 0.564 19.412 19.000 -0.252 0.000 1.106 104 A HN 1.315 nan 8.150 nan 0.000 0.493 105 G N -0.457 108.120 108.800 -0.372 0.000 2.371 105 G HA2 0.433 4.393 3.960 -0.001 0.000 0.663 105 G HA3 0.433 4.393 3.960 -0.001 0.000 0.663 105 G C -0.163 174.437 174.900 -0.500 0.000 1.311 105 G CA -0.209 44.389 45.100 -0.837 0.000 0.985 105 G HN 1.979 nan 8.290 nan 0.000 0.566 106 S N -0.063 115.403 115.700 -0.390 0.000 2.600 106 S HA 0.734 5.203 4.470 -0.001 0.000 0.265 106 S C 1.642 176.215 174.600 -0.046 0.000 1.325 106 S CA 1.012 59.161 58.200 -0.084 0.000 1.002 106 S CB 1.125 64.374 63.200 0.082 0.000 0.921 106 S HN 2.877 nan 8.310 nan 0.000 0.554 107 G N 1.401 110.208 108.800 0.012 0.000 2.561 107 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.289 107 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.289 107 G C 0.726 175.634 174.900 0.013 0.000 1.169 107 G CA 0.467 45.587 45.100 0.034 0.000 0.980 107 G HN 1.944 nan 8.290 nan 0.000 0.550 108 A N 0.799 123.642 122.820 0.038 0.000 2.337 108 A HA 0.674 4.993 4.320 -0.001 0.000 0.227 108 A C 1.880 179.503 177.584 0.065 0.000 1.259 108 A CA 1.597 53.667 52.037 0.055 0.000 0.870 108 A CB -0.890 18.159 19.000 0.081 0.000 0.927 108 A HN 2.880 nan 8.150 nan 0.000 0.497 109 G N -1.145 107.627 108.800 -0.047 0.000 2.710 109 G HA2 0.018 3.977 3.960 -0.001 0.000 0.668 109 G HA3 0.018 3.977 3.960 -0.001 0.000 0.668 109 G C -0.716 174.135 174.900 -0.082 0.000 1.320 109 G CA -0.628 44.362 45.100 -0.182 0.000 0.860 109 G HN 0.452 nan 8.290 nan 0.000 0.538 110 F N 0.925 120.891 119.950 0.028 0.000 2.404 110 F HA 0.545 5.072 4.527 -0.001 0.000 0.354 110 F C 0.772 176.300 175.800 -0.452 0.000 1.122 110 F CA -1.369 56.554 58.000 -0.129 0.000 1.080 110 F CB 1.743 40.714 39.000 -0.048 0.000 1.131 110 F HN 0.613 nan 8.300 nan 0.000 0.471 111 E N 4.043 123.933 120.200 -0.516 0.000 2.324 111 E HA 0.200 4.549 4.350 -0.001 0.000 0.271 111 E C -0.429 175.726 176.600 -0.742 0.000 1.028 111 E CA -0.562 55.125 56.400 -1.187 0.000 0.890 111 E CB 0.558 29.844 29.700 -0.691 0.000 1.004 111 E HN 0.397 nan 8.360 nan 0.000 0.431 112 R N 2.311 122.254 120.500 -0.928 0.000 2.338 112 R HA 0.404 4.744 4.340 -0.001 0.000 0.317 112 R C -0.391 175.860 176.300 -0.082 0.000 0.968 112 R CA -0.694 55.269 56.100 -0.229 0.000 0.849 112 R CB 1.455 31.860 30.300 0.176 0.000 1.128 112 R HN 0.514 nan 8.270 nan 0.000 0.448 113 A N 2.790 125.587 122.820 -0.039 0.000 2.425 113 A HA 0.115 4.434 4.320 -0.001 0.000 0.242 113 A C 0.211 177.851 177.584 0.093 0.000 1.077 113 A CA -0.223 51.823 52.037 0.016 0.000 0.781 113 A CB 0.179 19.168 19.000 -0.018 0.000 1.020 113 A HN 0.674 nan 8.150 nan 0.000 0.494 114 E N -0.065 120.203 120.200 0.113 0.000 2.418 114 E HA 0.339 4.689 4.350 -0.001 0.000 0.261 114 E C 0.991 177.657 176.600 0.109 0.000 1.070 114 E CA 0.912 57.398 56.400 0.144 0.000 0.931 114 E CB 0.248 30.021 29.700 0.121 0.000 0.954 114 E HN 1.360 nan 8.360 nan 0.000 0.439 115 G N 1.921 110.810 108.800 0.147 0.000 2.221 115 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.265 115 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.265 115 G C 0.573 175.505 174.900 0.054 0.000 1.041 115 G CA 0.496 45.668 45.100 0.121 0.000 0.807 115 G HN 0.410 nan 8.290 nan 0.000 0.502 116 S N -1.312 114.387 115.700 -0.001 0.000 2.556 116 S HA 0.404 4.874 4.470 -0.001 0.000 0.216 116 S C 0.159 174.447 174.600 -0.519 0.000 0.970 116 S CA 0.242 58.251 58.200 -0.318 0.000 0.912 116 S CB 0.310 63.195 63.200 -0.525 0.000 0.790 116 S HN 0.536 nan 8.310 nan 0.000 0.504 117 Y N 0.070 120.453 120.300 0.137 0.000 2.512 117 Y HA 0.620 5.170 4.550 -0.001 0.000 0.348 117 Y C -0.418 175.585 175.900 0.171 0.000 0.990 117 Y CA -1.170 57.016 58.100 0.143 0.000 1.033 117 Y CB 1.143 39.761 38.460 0.263 0.000 1.259 117 Y HN -0.084 nan 8.280 nan 0.000 0.461 118 I N 2.725 123.450 120.570 0.258 0.000 2.436 118 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 118 I C -1.322 174.924 176.117 0.215 0.000 1.010 118 I CA -0.714 60.724 61.300 0.229 0.000 1.098 118 I CB 1.378 39.453 38.000 0.124 0.000 1.266 118 I HN 0.527 nan 8.210 nan 0.000 0.434 119 Y N 6.371 126.809 120.300 0.229 0.000 2.361 119 Y HA 0.631 5.181 4.550 -0.001 0.000 0.332 119 Y C -0.111 175.874 175.900 0.141 0.000 1.101 119 Y CA -0.581 57.648 58.100 0.214 0.000 1.137 119 Y CB 1.993 40.546 38.460 0.155 0.000 1.207 119 Y HN 0.392 nan 8.280 nan 0.000 0.463 120 I N 2.653 123.383 120.570 0.267 0.000 2.569 120 I HA 0.853 5.022 4.170 -0.001 0.000 0.290 120 I C -1.487 174.744 176.117 0.190 0.000 1.088 120 I CA -0.369 61.043 61.300 0.186 0.000 1.047 120 I CB 1.100 39.173 38.000 0.123 0.000 1.237 120 I HN 0.707 nan 8.210 nan 0.000 0.421 121 A N 7.706 130.616 122.820 0.150 0.000 2.608 121 A HA 0.788 5.107 4.320 -0.001 0.000 0.292 121 A C -3.046 174.556 177.584 0.030 0.000 1.066 121 A CA -1.150 50.956 52.037 0.115 0.000 0.676 121 A CB 1.590 20.656 19.000 0.110 0.000 1.277 121 A HN 0.404 nan 8.150 nan 0.000 0.413 122 P HA 0.058 nan 4.420 nan 0.000 0.268 122 P C -0.574 176.624 177.300 -0.171 0.000 1.208 122 P CA 0.078 62.934 63.100 -0.406 0.000 0.777 122 P CB 0.441 31.557 31.700 -0.973 0.000 0.875 123 N N 2.540 121.178 118.700 -0.104 0.000 3.322 123 N HA -0.000 4.739 4.740 -0.001 0.000 0.290 123 N C 0.216 175.704 175.510 -0.035 0.000 1.297 123 N CA -0.240 52.784 53.050 -0.045 0.000 1.167 123 N CB -1.163 37.319 38.487 -0.008 0.000 1.434 123 N HN 0.286 nan 8.380 nan 0.000 0.526 124 N N 0.135 118.809 118.700 -0.043 0.000 2.143 124 N HA 0.196 4.936 4.740 -0.001 0.000 0.229 124 N C 0.851 176.396 175.510 0.057 0.000 1.294 124 N CA 0.259 53.310 53.050 0.000 0.000 0.883 124 N CB 0.246 38.719 38.487 -0.023 0.000 1.148 124 N HN 0.209 nan 8.380 nan 0.000 0.511 125 G N 0.458 109.284 108.800 0.043 0.000 2.184 125 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.206 125 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.206 125 G C 0.630 175.618 174.900 0.147 0.000 0.995 125 G CA 0.204 45.357 45.100 0.088 0.000 0.651 125 G HN 0.271 nan 8.290 nan 0.000 0.511 126 L N 0.889 122.183 121.223 0.119 0.000 2.081 126 L HA 0.127 4.466 4.340 -0.001 0.000 0.212 126 L C 2.321 179.232 176.870 0.068 0.000 1.080 126 L CA 2.405 57.324 54.840 0.132 0.000 0.754 126 L CB -0.311 41.796 42.059 0.081 0.000 0.893 126 L HN 0.447 nan 8.230 nan 0.000 0.433 127 L N -1.492 119.711 121.223 -0.032 0.000 2.627 127 L HA 0.013 4.353 4.340 -0.001 0.000 0.232 127 L C 1.887 178.639 176.870 -0.198 0.000 1.150 127 L CA 0.095 54.856 54.840 -0.133 0.000 0.917 127 L CB -0.984 40.979 42.059 -0.160 0.000 1.104 127 L HN 0.181 nan 8.230 nan 0.000 0.445 128 T N -0.064 114.334 114.554 -0.260 0.000 2.597 128 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 128 T C 1.994 176.502 174.700 -0.320 0.000 1.053 128 T CA 2.465 64.301 62.100 -0.440 0.000 1.165 128 T CB -0.304 67.914 68.868 -1.082 0.000 0.863 128 T HN 0.568 nan 8.240 nan 0.000 0.427 129 T N 0.134 114.542 114.554 -0.243 0.000 3.055 129 T HA 0.079 4.429 4.350 -0.001 0.000 0.265 129 T C 2.008 176.639 174.700 -0.115 0.000 1.111 129 T CA 0.369 62.383 62.100 -0.144 0.000 1.118 129 T CB -0.594 68.246 68.868 -0.046 0.000 0.909 129 T HN 0.189 nan 8.240 nan 0.000 0.501 130 V N 1.755 121.585 119.914 -0.139 0.000 2.295 130 V HA -0.065 4.055 4.120 -0.001 0.000 0.246 130 V C 2.644 178.720 176.094 -0.030 0.000 1.049 130 V CA 1.596 63.822 62.300 -0.123 0.000 1.024 130 V CB -0.641 30.862 31.823 -0.534 0.000 0.648 130 V HN 0.474 nan 8.190 nan 0.000 0.447 131 L N -0.697 120.468 121.223 -0.097 0.000 2.179 131 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 131 L C 2.453 179.327 176.870 0.007 0.000 1.096 131 L CA 1.190 56.025 54.840 -0.008 0.000 0.779 131 L CB -0.509 41.512 42.059 -0.063 0.000 0.922 131 L HN 0.322 nan 8.230 nan 0.000 0.443 132 E N 0.379 120.536 120.200 -0.071 0.000 2.077 132 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 132 E C 2.019 178.550 176.600 -0.115 0.000 0.989 132 E CA 1.249 57.597 56.400 -0.087 0.000 0.800 132 E CB 0.214 29.842 29.700 -0.121 0.000 0.746 132 E HN 0.453 nan 8.360 nan 0.000 0.452 133 E N -1.143 118.944 120.200 -0.190 0.000 2.276 133 E HA -0.035 4.315 4.350 -0.001 0.000 0.193 133 E C 1.527 177.878 176.600 -0.414 0.000 0.983 133 E CA 0.458 56.654 56.400 -0.341 0.000 0.861 133 E CB 0.281 29.707 29.700 -0.456 0.000 0.817 133 E HN 0.452 nan 8.360 nan 0.000 0.485 134 H N -0.308 118.755 119.070 -0.012 0.000 2.750 134 H HA 0.221 4.776 4.556 -0.001 0.000 0.263 134 H C 1.234 176.604 175.328 0.069 0.000 0.964 134 H CA 0.671 56.741 56.048 0.037 0.000 1.205 134 H CB 1.045 30.843 29.762 0.061 0.000 1.454 134 H HN 0.139 nan 8.280 nan 0.000 0.503 135 G N 1.545 110.440 108.800 0.159 0.000 2.752 135 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.234 135 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.234 135 G C -0.741 174.332 174.900 0.287 0.000 1.367 135 G CA 0.084 45.281 45.100 0.162 0.000 0.879 135 G HN 0.599 nan 8.290 nan 0.000 0.563 136 Y N -3.581 116.753 120.300 0.057 0.000 2.592 136 Y HA 0.691 5.241 4.550 -0.001 0.000 0.334 136 Y C 0.446 176.376 175.900 0.050 0.000 1.136 136 Y CA -1.135 57.005 58.100 0.067 0.000 1.042 136 Y CB 0.667 39.154 38.460 0.045 0.000 1.325 136 Y HN 0.468 nan 8.280 nan 0.000 0.457 137 L N 1.256 122.545 121.223 0.109 0.000 2.408 137 L HA 0.311 4.651 4.340 -0.001 0.000 0.215 137 L C -0.094 176.805 176.870 0.048 0.000 1.081 137 L CA 0.601 55.452 54.840 0.018 0.000 0.840 137 L CB 0.246 42.349 42.059 0.074 0.000 1.002 137 L HN 0.832 nan 8.230 nan 0.000 0.468 138 E N -0.534 119.786 120.200 0.200 0.000 2.388 138 E HA 0.720 5.069 4.350 -0.001 0.000 0.280 138 E C -1.463 175.205 176.600 0.114 0.000 1.019 138 E CA -0.995 55.474 56.400 0.115 0.000 0.806 138 E CB 2.147 31.918 29.700 0.118 0.000 1.246 138 E HN -0.097 nan 8.360 nan 0.000 0.443 139 A N 1.623 124.293 122.820 -0.250 0.000 2.547 139 A HA 0.711 5.030 4.320 -0.001 0.000 0.297 139 A C -2.067 175.189 177.584 -0.547 0.000 1.056 139 A CA -0.656 51.233 52.037 -0.247 0.000 0.688 139 A CB 1.087 19.961 19.000 -0.211 0.000 1.282 139 A HN 0.538 nan 8.150 nan 0.000 0.400 140 Y N -0.023 120.301 120.300 0.041 0.000 2.534 140 Y HA 0.493 5.042 4.550 -0.001 0.000 0.345 140 Y C 0.141 176.058 175.900 0.028 0.000 1.031 140 Y CA -0.613 57.512 58.100 0.041 0.000 1.022 140 Y CB 1.900 40.395 38.460 0.059 0.000 1.292 140 Y HN 0.791 nan 8.280 nan 0.000 0.459 141 E N 1.493 121.803 120.200 0.184 0.000 2.338 141 E HA 0.379 4.728 4.350 -0.001 0.000 0.272 141 E C -1.226 175.444 176.600 0.117 0.000 1.029 141 E CA -0.362 56.106 56.400 0.115 0.000 0.872 141 E CB 0.923 30.671 29.700 0.081 0.000 1.015 141 E HN 0.457 nan 8.360 nan 0.000 0.417 142 V N 5.108 125.072 119.914 0.082 0.000 2.320 142 V HA 0.123 4.242 4.120 -0.001 0.000 0.265 142 V C 0.918 177.016 176.094 0.005 0.000 1.048 142 V CA 0.221 62.546 62.300 0.042 0.000 0.865 142 V CB 0.565 32.408 31.823 0.034 0.000 1.043 142 V HN 0.926 nan 8.190 nan 0.000 0.474 143 T N -0.691 113.860 114.554 -0.006 0.000 3.046 143 T HA 0.120 4.469 4.350 -0.001 0.000 0.270 143 T C 0.846 175.519 174.700 -0.046 0.000 0.920 143 T CA 0.381 62.468 62.100 -0.021 0.000 0.874 143 T CB 0.395 69.268 68.868 0.010 0.000 1.214 143 T HN 0.494 nan 8.240 nan 0.000 0.536 144 S N 3.729 119.394 115.700 -0.058 0.000 2.533 144 S HA 0.266 4.736 4.470 -0.001 0.000 0.282 144 S C -1.249 173.268 174.600 -0.137 0.000 1.304 144 S CA -1.162 56.994 58.200 -0.074 0.000 1.063 144 S CB 1.024 64.195 63.200 -0.049 0.000 0.881 144 S HN 0.176 nan 8.310 nan 0.000 0.493 145 P HA 0.003 nan 4.420 nan 0.000 0.237 145 P C 0.569 177.756 177.300 -0.189 0.000 1.178 145 P CA 0.625 63.648 63.100 -0.128 0.000 0.766 145 P CB 0.104 31.758 31.700 -0.077 0.000 0.876 146 K N 0.172 120.432 120.400 -0.234 0.000 2.362 146 K HA -0.008 4.312 4.320 -0.001 0.000 0.200 146 K C 1.669 177.818 176.600 -0.752 0.000 1.046 146 K CA 1.435 57.498 56.287 -0.373 0.000 0.952 146 K CB 0.002 32.349 32.500 -0.255 0.000 0.753 146 K HN 0.204 nan 8.250 nan 0.000 0.466 147 V N -2.131 117.384 119.914 -0.666 0.000 3.485 147 V HA 0.270 4.390 4.120 -0.001 0.000 0.280 147 V C 0.428 176.324 176.094 -0.331 0.000 1.495 147 V CA -0.551 61.315 62.300 -0.724 0.000 1.018 147 V CB -0.244 31.128 31.823 -0.752 0.000 0.818 147 V HN 0.123 nan 8.190 nan 0.000 0.436 148 I N -2.569 117.848 120.570 -0.255 0.000 2.846 148 I HA 0.816 4.986 4.170 -0.001 0.000 0.307 148 I C -2.946 173.080 176.117 -0.151 0.000 1.053 148 I CA -2.806 58.385 61.300 -0.182 0.000 1.050 148 I CB 1.714 39.605 38.000 -0.182 0.000 1.239 148 I HN -0.194 nan 8.210 nan 0.000 0.439 149 P HA 0.102 nan 4.420 nan 0.000 0.266 149 P C -0.082 177.168 177.300 -0.083 0.000 1.195 149 P CA 0.079 63.123 63.100 -0.095 0.000 0.768 149 P CB 0.570 32.218 31.700 -0.086 0.000 0.838 150 E N 1.071 121.235 120.200 -0.060 0.000 2.153 150 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 150 E C 0.727 177.311 176.600 -0.028 0.000 0.988 150 E CA 1.002 57.376 56.400 -0.044 0.000 0.811 150 E CB 0.171 29.852 29.700 -0.033 0.000 0.746 150 E HN 0.490 nan 8.360 nan 0.000 0.466 151 Q N 1.165 120.952 119.800 -0.021 0.000 2.674 151 Q HA 0.223 4.563 4.340 -0.001 0.000 0.249 151 Q C -2.648 173.355 176.000 0.006 0.000 1.011 151 Q CA -2.177 53.626 55.803 -0.000 0.000 0.734 151 Q CB 1.176 29.918 28.738 0.006 0.000 1.201 151 Q HN -0.111 nan 8.270 nan 0.000 0.498 152 P HA 0.120 nan 4.420 nan 0.000 0.279 152 P C -0.810 176.562 177.300 0.120 0.000 1.239 152 P CA -0.458 62.654 63.100 0.020 0.000 0.789 152 P CB 0.886 32.546 31.700 -0.066 0.000 0.933 153 E N 4.347 124.619 120.200 0.121 0.000 2.406 153 E HA 0.009 4.358 4.350 -0.001 0.000 0.258 153 E C -1.654 175.088 176.600 0.236 0.000 1.043 153 E CA -1.334 55.163 56.400 0.162 0.000 0.929 153 E CB -0.069 29.738 29.700 0.179 0.000 0.969 153 E HN 0.267 nan 8.360 nan 0.000 0.462 154 P HA -0.166 nan 4.420 nan 0.000 0.216 154 P C 0.656 177.897 177.300 -0.098 0.000 1.150 154 P CA 1.815 64.925 63.100 0.017 0.000 0.843 154 P CB 0.155 31.854 31.700 -0.002 0.000 0.787 155 T N -6.482 108.085 114.554 0.022 0.000 3.105 155 T HA 0.166 4.515 4.350 -0.001 0.000 0.253 155 T C 0.258 175.031 174.700 0.121 0.000 1.047 155 T CA -0.130 61.974 62.100 0.007 0.000 0.944 155 T CB -0.553 68.313 68.868 -0.003 0.000 1.016 155 T HN -0.153 nan 8.240 nan 0.000 0.544 156 F N 1.809 121.798 119.950 0.064 0.000 2.597 156 F HA 0.479 5.006 4.527 -0.000 0.000 0.336 156 F C -0.067 175.831 175.800 0.163 0.000 1.432 156 F CA -2.858 55.205 58.000 0.104 0.000 1.120 156 F CB -0.048 39.001 39.000 0.082 0.000 1.253 156 F HN 0.001 nan 8.300 nan 0.000 0.546 157 Y N -0.114 120.217 120.300 0.051 0.000 2.352 157 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 157 Y C 2.511 178.291 175.900 -0.199 0.000 1.136 157 Y CA 1.043 58.927 58.100 -0.360 0.000 1.227 157 Y CB -0.753 37.061 38.460 -1.076 0.000 0.991 157 Y HN 0.163 nan 8.280 nan 0.000 0.545 158 S N -0.377 115.525 115.700 0.336 0.000 2.370 158 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 158 S C 2.221 176.888 174.600 0.111 0.000 1.033 158 S CA 1.554 59.996 58.200 0.403 0.000 1.011 158 S CB -0.184 63.359 63.200 0.571 0.000 0.852 158 S HN 0.444 nan 8.310 nan 0.000 0.457 159 R N 0.789 121.136 120.500 -0.255 0.000 2.073 159 R HA -0.035 4.305 4.340 -0.001 0.000 0.229 159 R C 1.897 178.002 176.300 -0.323 0.000 1.120 159 R CA 1.142 56.927 56.100 -0.524 0.000 0.967 159 R CB -0.033 29.502 30.300 -1.275 0.000 0.862 159 R HN 0.287 nan 8.270 nan 0.000 0.436 160 E N -0.073 119.961 120.200 -0.276 0.000 2.076 160 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 160 E C 1.625 178.071 176.600 -0.256 0.000 0.979 160 E CA 0.954 57.200 56.400 -0.256 0.000 0.807 160 E CB 0.160 29.701 29.700 -0.265 0.000 0.761 160 E HN 0.340 nan 8.360 nan 0.000 0.454 161 M N -0.135 119.312 119.600 -0.254 0.000 2.313 161 M HA 0.139 4.619 4.480 -0.001 0.000 0.273 161 M C 1.495 177.809 176.300 0.024 0.000 1.049 161 M CA 0.114 55.312 55.300 -0.170 0.000 1.004 161 M CB 0.891 33.336 32.600 -0.258 0.000 1.461 161 M HN -0.108 nan 8.290 nan 0.000 0.514 162 V N -0.908 119.027 119.914 0.036 0.000 3.264 162 V HA 0.304 4.423 4.120 -0.001 0.000 0.217 162 V C 2.300 178.365 176.094 -0.048 0.000 1.236 162 V CA 1.019 63.367 62.300 0.080 0.000 1.287 162 V CB -0.916 31.043 31.823 0.227 0.000 1.241 162 V HN 0.270 nan 8.190 nan 0.000 0.518 163 A N 0.704 123.444 122.820 -0.133 0.000 1.849 163 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 163 A C 2.137 179.580 177.584 -0.235 0.000 1.202 163 A CA 2.412 54.273 52.037 -0.294 0.000 0.629 163 A CB -0.744 18.039 19.000 -0.361 0.000 0.834 163 A HN 0.467 nan 8.150 nan 0.000 0.447 164 I N 0.419 120.878 120.570 -0.186 0.000 2.099 164 I HA -0.181 3.988 4.170 -0.001 0.000 0.239 164 I C -0.400 175.681 176.117 -0.061 0.000 1.066 164 I CA 1.873 63.091 61.300 -0.136 0.000 1.324 164 I CB -1.190 36.744 38.000 -0.109 0.000 1.037 164 I HN 0.299 nan 8.210 nan 0.000 0.401 165 P HA -0.113 nan 4.420 nan 0.000 0.221 165 P C 1.717 178.998 177.300 -0.032 0.000 1.150 165 P CA 1.707 64.790 63.100 -0.027 0.000 0.800 165 P CB -0.184 31.472 31.700 -0.073 0.000 0.787 166 S N 0.714 116.370 115.700 -0.073 0.000 2.374 166 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 166 S C 2.233 176.763 174.600 -0.117 0.000 1.037 166 S CA 1.461 59.607 58.200 -0.090 0.000 1.024 166 S CB -1.529 61.593 63.200 -0.130 0.000 0.861 166 S HN 0.160 nan 8.310 nan 0.000 0.456 167 A N 1.878 124.594 122.820 -0.173 0.000 1.930 167 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 167 A C 2.187 179.648 177.584 -0.205 0.000 1.175 167 A CA 1.409 53.310 52.037 -0.227 0.000 0.627 167 A CB -1.084 17.729 19.000 -0.312 0.000 0.815 167 A HN 0.728 nan 8.150 nan 0.000 0.443 168 H N -0.434 118.563 119.070 -0.121 0.000 2.357 168 H HA -0.022 4.533 4.556 -0.001 0.000 0.301 168 H C 2.103 177.436 175.328 0.009 0.000 1.082 168 H CA 1.606 57.601 56.048 -0.088 0.000 1.342 168 H CB -0.229 29.392 29.762 -0.236 0.000 1.389 168 H HN 0.406 nan 8.280 nan 0.000 0.511 169 L N 0.212 121.500 121.223 0.108 0.000 2.017 169 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 169 L C 2.892 179.783 176.870 0.035 0.000 1.073 169 L CA 1.012 55.910 54.840 0.096 0.000 0.745 169 L CB -0.436 41.657 42.059 0.056 0.000 0.894 169 L HN 0.207 nan 8.230 nan 0.000 0.432 170 A N -0.264 122.540 122.820 -0.026 0.000 1.972 170 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 170 A C 2.403 179.965 177.584 -0.036 0.000 1.169 170 A CA 1.662 53.663 52.037 -0.059 0.000 0.635 170 A CB -0.630 18.305 19.000 -0.108 0.000 0.810 170 A HN 0.429 nan 8.150 nan 0.000 0.446 171 A N -2.135 120.673 122.820 -0.021 0.000 2.119 171 A HA 0.376 4.696 4.320 -0.001 0.000 0.217 171 A C 1.811 179.415 177.584 0.034 0.000 1.153 171 A CA 1.528 53.563 52.037 -0.003 0.000 0.692 171 A CB -0.626 18.367 19.000 -0.012 0.000 0.799 171 A HN 1.835 nan 8.150 nan 0.000 0.458 172 G N -2.566 106.269 108.800 0.059 0.000 2.183 172 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.168 172 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.168 172 G C 0.049 174.993 174.900 0.072 0.000 1.008 172 G CA -0.149 44.979 45.100 0.047 0.000 0.677 172 G HN 0.531 nan 8.290 nan 0.000 0.498 173 F N 2.764 122.716 119.950 0.003 0.000 2.629 173 F HA 0.451 4.978 4.527 -0.001 0.000 0.377 173 F C -1.470 174.306 175.800 -0.039 0.000 1.101 173 F CA -0.934 57.060 58.000 -0.010 0.000 1.301 173 F CB 0.623 39.628 39.000 0.008 0.000 1.062 173 F HN -0.004 nan 8.300 nan 0.000 0.583 174 P HA 0.022 nan 4.420 nan 0.000 0.271 174 P C 0.529 177.713 177.300 -0.194 0.000 1.233 174 P CA -0.140 62.748 63.100 -0.354 0.000 0.764 174 P CB 0.860 32.295 31.700 -0.441 0.000 0.825 175 L N 4.465 125.637 121.223 -0.085 0.000 2.010 175 L HA -0.301 4.038 4.340 -0.001 0.000 0.219 175 L C 2.022 178.601 176.870 -0.484 0.000 1.077 175 L CA 2.764 57.539 54.840 -0.107 0.000 0.773 175 L CB -1.322 40.737 42.059 0.001 0.000 0.892 175 L HN 0.412 nan 8.230 nan 0.000 0.436 176 S N -2.100 113.232 115.700 -0.612 0.000 2.547 176 S HA -0.124 4.346 4.470 -0.001 0.000 0.235 176 S C 1.587 175.888 174.600 -0.498 0.000 0.980 176 S CA 1.018 58.641 58.200 -0.961 0.000 0.941 176 S CB -0.582 62.410 63.200 -0.346 0.000 0.763 176 S HN 0.662 nan 8.310 nan 0.000 0.532 177 E N 0.755 120.778 120.200 -0.296 0.000 2.479 177 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 177 E C 1.730 178.429 176.600 0.165 0.000 1.049 177 E CA 0.382 56.720 56.400 -0.104 0.000 0.870 177 E CB 0.361 29.882 29.700 -0.298 0.000 0.944 177 E HN 0.640 nan 8.360 nan 0.000 0.492 178 V N -2.651 117.324 119.914 0.102 0.000 2.871 178 V HA 0.250 4.369 4.120 -0.001 0.000 0.256 178 V C 0.878 176.996 176.094 0.040 0.000 1.082 178 V CA 0.939 63.297 62.300 0.097 0.000 1.105 178 V CB -0.028 31.825 31.823 0.049 0.000 0.713 178 V HN 0.147 nan 8.190 nan 0.000 0.473 179 G N 0.564 109.388 108.800 0.040 0.000 2.315 179 G HA2 0.371 4.330 3.960 -0.001 0.000 0.294 179 G HA3 0.371 4.330 3.960 -0.001 0.000 0.294 179 G C -0.705 174.299 174.900 0.174 0.000 1.300 179 G CA -0.750 44.404 45.100 0.090 0.000 0.843 179 G HN 0.762 nan 8.290 nan 0.000 0.527 180 R N 0.331 120.926 120.500 0.159 0.000 2.643 180 R HA 0.463 4.803 4.340 -0.001 0.000 0.270 180 R C -2.288 174.154 176.300 0.237 0.000 1.061 180 R CA -0.731 55.474 56.100 0.176 0.000 1.107 180 R CB 0.343 30.702 30.300 0.099 0.000 0.999 180 R HN 0.322 nan 8.270 nan 0.000 0.460 181 P HA 0.032 nan 4.420 nan 0.000 0.271 181 P C -0.689 176.580 177.300 -0.053 0.000 1.218 181 P CA -0.087 62.993 63.100 -0.033 0.000 0.780 181 P CB 0.679 32.336 31.700 -0.073 0.000 0.901 182 L N 2.244 123.393 121.223 -0.123 0.000 2.282 182 L HA 0.320 4.660 4.340 -0.001 0.000 0.288 182 L C 1.036 177.863 176.870 -0.071 0.000 1.033 182 L CA -0.676 54.110 54.840 -0.091 0.000 0.807 182 L CB 0.897 42.896 42.059 -0.101 0.000 1.209 182 L HN 0.334 nan 8.230 nan 0.000 0.423 183 E N 1.117 121.274 120.200 -0.072 0.000 2.398 183 E HA -0.096 4.254 4.350 -0.001 0.000 0.263 183 E C 0.264 176.845 176.600 -0.031 0.000 1.046 183 E CA -0.096 56.295 56.400 -0.014 0.000 0.908 183 E CB 1.057 30.783 29.700 0.043 0.000 0.963 183 E HN 0.527 nan 8.360 nan 0.000 0.431 184 D N 1.484 121.940 120.400 0.094 0.000 2.203 184 D HA -0.251 4.388 4.640 -0.001 0.000 0.199 184 D C 1.649 177.986 176.300 0.061 0.000 0.997 184 D CA 1.524 55.603 54.000 0.132 0.000 0.863 184 D CB 0.107 41.018 40.800 0.185 0.000 0.928 184 D HN 0.637 nan 8.370 nan 0.000 0.458 185 H N -0.633 118.452 119.070 0.025 0.000 2.547 185 H HA 0.130 4.685 4.556 -0.001 0.000 0.272 185 H C 1.146 176.476 175.328 0.003 0.000 0.989 185 H CA 0.771 56.825 56.048 0.010 0.000 1.214 185 H CB -0.077 29.691 29.762 0.010 0.000 1.389 185 H HN 0.306 nan 8.280 nan 0.000 0.577 186 E N 1.008 120.922 120.200 -0.476 0.000 2.385 186 E HA 0.165 4.514 4.350 -0.001 0.000 0.194 186 E C 0.323 176.832 176.600 -0.152 0.000 1.013 186 E CA -0.106 56.090 56.400 -0.340 0.000 0.866 186 E CB 0.509 30.003 29.700 -0.343 0.000 0.832 186 E HN 0.467 nan 8.360 nan 0.000 0.500 187 I N 2.476 122.968 120.570 -0.131 0.000 2.379 187 I HA 0.025 4.194 4.170 -0.001 0.000 0.290 187 I C 0.092 176.162 176.117 -0.079 0.000 1.063 187 I CA -0.470 60.762 61.300 -0.114 0.000 1.351 187 I CB 0.815 38.713 38.000 -0.171 0.000 1.410 187 I HN -0.200 nan 8.210 nan 0.000 0.505 188 V N 7.322 127.199 119.914 -0.061 0.000 2.715 188 V HA 0.178 4.298 4.120 -0.001 0.000 0.299 188 V C 0.340 176.395 176.094 -0.065 0.000 1.054 188 V CA -0.039 62.240 62.300 -0.035 0.000 1.077 188 V CB 1.017 32.837 31.823 -0.005 0.000 0.972 188 V HN 0.650 nan 8.190 nan 0.000 0.484 189 R N 2.636 123.097 120.500 -0.065 0.000 2.750 189 R HA 0.620 4.960 4.340 -0.001 0.000 0.281 189 R C -0.690 175.570 176.300 -0.067 0.000 0.972 189 R CA -0.573 55.434 56.100 -0.156 0.000 0.912 189 R CB 1.611 31.803 30.300 -0.181 0.000 1.187 189 R HN 0.611 nan 8.270 nan 0.000 0.464 190 F N -0.266 119.672 119.950 -0.020 0.000 2.370 190 F HA 0.512 5.039 4.527 -0.000 0.000 0.324 190 F C 0.452 176.244 175.800 -0.014 0.000 1.116 190 F CA -1.004 56.988 58.000 -0.014 0.000 1.123 190 F CB 0.592 39.583 39.000 -0.015 0.000 1.238 190 F HN 0.192 nan 8.300 nan 0.000 0.536 191 N N 1.767 120.635 118.700 0.280 0.000 2.513 191 N HA 0.175 4.914 4.740 -0.001 0.000 0.268 191 N C -0.969 174.686 175.510 0.241 0.000 1.180 191 N CA -0.195 52.955 53.050 0.167 0.000 0.948 191 N CB 0.550 39.105 38.487 0.112 0.000 1.083 191 N HN 0.631 nan 8.380 nan 0.000 0.455 192 R N 2.964 123.544 120.500 0.133 0.000 2.393 192 R HA 0.365 4.705 4.340 -0.001 0.000 0.315 192 R C -2.035 174.306 176.300 0.068 0.000 0.952 192 R CA -1.516 54.661 56.100 0.128 0.000 0.842 192 R CB 1.376 31.721 30.300 0.074 0.000 1.163 192 R HN 0.470 nan 8.270 nan 0.000 0.450 193 P HA 0.035 nan 4.420 nan 0.000 0.262 193 P C -0.551 176.765 177.300 0.028 0.000 1.199 193 P CA -0.043 63.078 63.100 0.035 0.000 0.763 193 P CB 0.741 32.456 31.700 0.026 0.000 0.790 194 A N 3.762 126.595 122.820 0.022 0.000 2.366 194 A HA 0.274 4.594 4.320 -0.001 0.000 0.249 194 A C 0.189 177.785 177.584 0.019 0.000 1.084 194 A CA -0.569 51.479 52.037 0.018 0.000 0.794 194 A CB 0.384 19.391 19.000 0.012 0.000 1.034 194 A HN 0.417 nan 8.150 nan 0.000 0.491 195 V N 3.563 123.490 119.914 0.021 0.000 2.372 195 V HA 0.145 4.264 4.120 -0.001 0.000 0.261 195 V C 0.154 176.257 176.094 0.015 0.000 1.055 195 V CA -0.283 62.030 62.300 0.022 0.000 0.930 195 V CB 0.188 32.030 31.823 0.032 0.000 1.031 195 V HN 0.855 nan 8.190 nan 0.000 0.479 196 E N 3.809 124.017 120.200 0.013 0.000 2.319 196 E HA 0.392 4.741 4.350 -0.001 0.000 0.268 196 E C -0.435 176.169 176.600 0.007 0.000 1.050 196 E CA -0.364 56.041 56.400 0.009 0.000 0.878 196 E CB 1.552 31.257 29.700 0.009 0.000 1.066 196 E HN 0.620 nan 8.360 nan 0.000 0.406 197 Q N 0.843 120.646 119.800 0.005 0.000 2.282 197 Q HA 0.331 4.671 4.340 -0.001 0.000 0.260 197 Q C -1.091 174.910 176.000 0.002 0.000 0.964 197 Q CA -0.437 55.368 55.803 0.003 0.000 0.880 197 Q CB 1.466 30.205 28.738 0.001 0.000 1.286 197 Q HN 0.185 nan 8.270 nan 0.000 0.445 198 D N 1.922 122.323 120.400 0.002 0.000 2.323 198 D HA 0.373 5.013 4.640 -0.001 0.000 0.242 198 D C 0.280 176.581 176.300 0.001 0.000 1.347 198 D CA 0.736 54.737 54.000 0.002 0.000 0.988 198 D CB 0.662 41.464 40.800 0.003 0.000 1.314 198 D HN 0.675 nan 8.370 nan 0.000 0.564 199 G N 3.932 112.732 108.800 -0.000 0.000 2.574 199 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.286 199 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.286 199 G C 0.774 175.673 174.900 -0.002 0.000 1.212 199 G CA 0.195 45.295 45.100 -0.001 0.000 0.979 199 G HN 0.484 nan 8.290 nan 0.000 0.557 200 E N 1.449 121.648 120.200 -0.002 0.000 2.511 200 E HA 0.343 4.693 4.350 -0.001 0.000 0.196 200 E C 1.433 178.032 176.600 -0.003 0.000 1.066 200 E CA 0.830 57.228 56.400 -0.003 0.000 0.871 200 E CB 0.020 29.718 29.700 -0.003 0.000 0.863 200 E HN 0.871 nan 8.360 nan 0.000 0.520 201 A N 0.877 123.696 122.820 -0.001 0.000 2.293 201 A HA 0.566 4.886 4.320 -0.001 0.000 0.302 201 A C -0.241 177.345 177.584 0.002 0.000 1.119 201 A CA -0.491 51.547 52.037 0.001 0.000 0.823 201 A CB 0.565 19.568 19.000 0.004 0.000 1.097 201 A HN 0.123 nan 8.150 nan 0.000 0.491 202 L N 2.039 123.263 121.223 0.003 0.000 2.280 202 L HA 0.416 4.756 4.340 -0.001 0.000 0.287 202 L C -0.792 176.085 176.870 0.011 0.000 1.023 202 L CA -0.623 54.221 54.840 0.006 0.000 0.819 202 L CB 1.510 43.572 42.059 0.004 0.000 1.212 202 L HN 0.399 nan 8.230 nan 0.000 0.420 203 V N 3.153 123.074 119.914 0.012 0.000 2.394 203 V HA 0.737 4.856 4.120 -0.001 0.000 0.282 203 V C 0.582 176.686 176.094 0.017 0.000 1.031 203 V CA -0.039 62.270 62.300 0.015 0.000 0.881 203 V CB 1.015 32.846 31.823 0.012 0.000 0.982 203 V HN 0.952 nan 8.190 nan 0.000 0.451 204 G N 3.409 112.221 108.800 0.020 0.000 3.310 204 G HA2 0.716 4.675 3.960 -0.001 0.000 0.174 204 G HA3 0.716 4.675 3.960 -0.001 0.000 0.174 204 G C -1.049 173.863 174.900 0.018 0.000 1.097 204 G CA -0.310 44.802 45.100 0.020 0.000 0.795 204 G HN 0.637 nan 8.290 nan 0.000 0.670 205 V N -0.999 118.925 119.914 0.017 0.000 3.225 205 V HA 0.445 4.565 4.120 -0.001 0.000 0.293 205 V C -1.011 175.090 176.094 0.013 0.000 1.405 205 V CA -0.629 61.680 62.300 0.014 0.000 1.038 205 V CB 2.121 33.948 31.823 0.008 0.000 1.123 205 V HN 0.555 nan 8.190 nan 0.000 0.447 206 V N 3.873 123.798 119.914 0.017 0.000 2.439 206 V HA 0.226 4.346 4.120 -0.001 0.000 0.271 206 V C 1.359 177.457 176.094 0.007 0.000 1.040 206 V CA 1.006 63.318 62.300 0.019 0.000 1.002 206 V CB 1.041 32.877 31.823 0.022 0.000 1.000 206 V HN 1.112 nan 8.190 nan 0.000 0.477 207 S N 3.628 119.335 115.700 0.012 0.000 2.470 207 S HA 0.493 4.962 4.470 -0.001 0.000 0.222 207 S C 0.619 175.222 174.600 0.006 0.000 1.024 207 S CA 0.390 58.584 58.200 -0.010 0.000 0.931 207 S CB 0.352 63.515 63.200 -0.061 0.000 0.791 207 S HN 1.263 nan 8.310 nan 0.000 0.513 208 A N 0.449 123.283 122.820 0.024 0.000 2.597 208 A HA 0.625 4.945 4.320 -0.001 0.000 0.292 208 A C -1.502 175.963 177.584 -0.199 0.000 1.057 208 A CA -0.827 51.173 52.037 -0.061 0.000 0.674 208 A CB 0.604 19.586 19.000 -0.030 0.000 1.278 208 A HN 0.206 nan 8.150 nan 0.000 0.416 209 I N 1.661 122.044 120.570 -0.312 0.000 2.359 209 I HA 0.290 4.459 4.170 -0.001 0.000 0.294 209 I C -0.465 175.167 176.117 -0.808 0.000 0.987 209 I CA -0.171 60.833 61.300 -0.494 0.000 1.225 209 I CB 1.376 39.144 38.000 -0.387 0.000 1.366 209 I HN 0.775 nan 8.210 nan 0.000 0.466 210 D N 6.360 126.242 120.400 -0.863 0.000 2.422 210 D HA 0.123 4.762 4.640 -0.001 0.000 0.227 210 D C -0.030 176.004 176.300 -0.443 0.000 1.190 210 D CA -0.043 53.469 54.000 -0.812 0.000 0.905 210 D CB 0.275 40.512 40.800 -0.939 0.000 1.034 210 D HN 0.261 nan 8.370 nan 0.000 0.507 211 H N 3.864 122.822 119.070 -0.186 0.000 2.582 211 H HA 0.228 4.783 4.556 -0.001 0.000 0.345 211 H C -1.503 173.604 175.328 -0.368 0.000 1.104 211 H CA -1.633 54.322 56.048 -0.154 0.000 1.390 211 H CB 1.098 30.798 29.762 -0.104 0.000 1.461 211 H HN 0.438 nan 8.280 nan 0.000 0.551 212 P HA 0.100 nan 4.420 nan 0.000 0.266 212 P C 0.489 177.674 177.300 -0.190 0.000 1.381 212 P CA 0.154 63.095 63.100 -0.265 0.000 0.940 212 P CB 0.019 31.504 31.700 -0.359 0.000 1.435 213 F N 0.226 120.198 119.950 0.037 0.000 2.512 213 F HA 0.305 4.832 4.527 -0.001 0.000 0.296 213 F C 1.892 177.541 175.800 -0.252 0.000 1.110 213 F CA 0.642 58.590 58.000 -0.087 0.000 1.446 213 F CB -1.147 37.760 39.000 -0.155 0.000 1.092 213 F HN 0.077 nan 8.300 nan 0.000 0.554 214 G N 1.003 109.599 108.800 -0.340 0.000 2.198 214 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.257 214 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.257 214 G C -0.108 174.536 174.900 -0.427 0.000 1.042 214 G CA -0.205 44.360 45.100 -0.892 0.000 0.791 214 G HN 0.288 nan 8.290 nan 0.000 0.502 215 N N -0.661 117.900 118.700 -0.232 0.000 2.530 215 N HA 0.460 5.199 4.740 -0.001 0.000 0.277 215 N C 0.157 175.546 175.510 -0.201 0.000 1.168 215 N CA -0.167 52.837 53.050 -0.076 0.000 0.979 215 N CB 1.837 40.434 38.487 0.182 0.000 1.141 215 N HN 0.093 nan 8.380 nan 0.000 0.459 216 V N 2.258 122.151 119.914 -0.036 0.000 2.370 216 V HA 0.320 4.440 4.120 -0.001 0.000 0.283 216 V C -0.681 175.519 176.094 0.177 0.000 1.023 216 V CA -0.744 61.533 62.300 -0.038 0.000 0.857 216 V CB 0.694 32.489 31.823 -0.046 0.000 0.985 216 V HN 0.512 nan 8.190 nan 0.000 0.443 217 W N 3.014 124.274 121.300 -0.067 0.000 2.520 217 W HA 0.678 5.338 4.660 -0.000 0.000 0.323 217 W C 0.575 177.036 176.519 -0.096 0.000 1.062 217 W CA -1.012 56.283 57.345 -0.084 0.000 1.215 217 W CB 1.649 31.073 29.460 -0.059 0.000 1.340 217 W HN 0.658 nan 8.180 nan 0.000 0.516 218 T N -0.935 113.684 114.554 0.109 0.000 2.937 218 T HA 0.253 4.603 4.350 -0.001 0.000 0.283 218 T C 0.659 175.326 174.700 -0.054 0.000 1.012 218 T CA -0.701 61.416 62.100 0.028 0.000 0.997 218 T CB 1.290 70.173 68.868 0.024 0.000 1.136 218 T HN 0.351 nan 8.240 nan 0.000 0.551 219 N N -0.100 118.573 118.700 -0.044 0.000 2.313 219 N HA 0.114 4.853 4.740 -0.001 0.000 0.207 219 N C -0.338 175.227 175.510 0.092 0.000 1.141 219 N CA -0.340 52.660 53.050 -0.082 0.000 0.830 219 N CB -0.514 37.941 38.487 -0.053 0.000 1.008 219 N HN 0.689 nan 8.380 nan 0.000 0.481 220 I N 1.305 121.967 120.570 0.154 0.000 2.307 220 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 220 I C 0.028 176.300 176.117 0.257 0.000 1.021 220 I CA -0.788 60.613 61.300 0.168 0.000 1.224 220 I CB 0.423 38.461 38.000 0.063 0.000 1.376 220 I HN 0.090 nan 8.210 nan 0.000 0.470 221 H N 5.226 124.358 119.070 0.104 0.000 2.508 221 H HA 0.249 4.805 4.556 -0.001 0.000 0.358 221 H C 1.248 176.471 175.328 -0.175 0.000 1.212 221 H CA -0.195 55.770 56.048 -0.138 0.000 1.356 221 H CB 1.124 30.760 29.762 -0.210 0.000 1.525 221 H HN 0.498 nan 8.280 nan 0.000 0.578 222 R N 0.483 120.502 120.500 -0.800 0.000 2.103 222 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 222 R C 1.548 177.705 176.300 -0.238 0.000 1.142 222 R CA 2.328 58.124 56.100 -0.507 0.000 0.960 222 R CB -0.681 29.260 30.300 -0.599 0.000 0.858 222 R HN 0.843 nan 8.270 nan 0.000 0.439 223 T N -1.456 113.053 114.554 -0.076 0.000 2.788 223 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 223 T C 1.508 176.209 174.700 0.001 0.000 1.044 223 T CA 1.472 63.587 62.100 0.024 0.000 1.139 223 T CB -0.382 68.557 68.868 0.118 0.000 0.867 223 T HN 0.255 nan 8.240 nan 0.000 0.454 224 D N 1.173 121.586 120.400 0.022 0.000 2.218 224 D HA 0.025 4.665 4.640 -0.001 0.000 0.204 224 D C 2.073 178.357 176.300 -0.026 0.000 0.976 224 D CA 0.815 54.820 54.000 0.008 0.000 0.853 224 D CB -0.025 40.797 40.800 0.037 0.000 0.939 224 D HN 0.426 nan 8.370 nan 0.000 0.481 225 L N 0.611 121.797 121.223 -0.061 0.000 2.127 225 L HA -0.038 4.302 4.340 -0.001 0.000 0.203 225 L C 2.265 179.090 176.870 -0.074 0.000 1.080 225 L CA 0.603 55.395 54.840 -0.079 0.000 0.768 225 L CB -0.308 41.676 42.059 -0.126 0.000 0.924 225 L HN -0.127 nan 8.230 nan 0.000 0.444 226 E N 0.497 120.648 120.200 -0.081 0.000 2.171 226 E HA -0.295 4.055 4.350 -0.001 0.000 0.197 226 E C 2.051 178.624 176.600 -0.045 0.000 0.997 226 E CA 1.183 57.544 56.400 -0.066 0.000 0.810 226 E CB -0.069 29.593 29.700 -0.064 0.000 0.738 226 E HN 0.319 nan 8.360 nan 0.000 0.467 227 K N 0.420 120.798 120.400 -0.037 0.000 2.148 227 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 227 K C 1.773 178.358 176.600 -0.025 0.000 1.050 227 K CA 1.048 57.319 56.287 -0.026 0.000 0.942 227 K CB 0.042 32.530 32.500 -0.019 0.000 0.724 227 K HN 0.072 nan 8.250 nan 0.000 0.446 228 A N 0.118 122.921 122.820 -0.029 0.000 2.251 228 A HA 0.224 4.543 4.320 -0.001 0.000 0.209 228 A C 0.921 178.487 177.584 -0.029 0.000 1.187 228 A CA 0.651 52.672 52.037 -0.026 0.000 0.823 228 A CB -0.085 18.899 19.000 -0.026 0.000 0.846 228 A HN 0.448 nan 8.150 nan 0.000 0.486 229 G N -0.370 108.409 108.800 -0.035 0.000 2.256 229 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.272 229 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.272 229 G C -0.189 174.685 174.900 -0.044 0.000 1.076 229 G CA 0.317 45.396 45.100 -0.035 0.000 0.882 229 G HN 0.484 nan 8.290 nan 0.000 0.497 230 I N 0.758 121.291 120.570 -0.062 0.000 2.382 230 I HA 0.667 4.836 4.170 -0.001 0.000 0.286 230 I C 0.865 176.907 176.117 -0.124 0.000 1.002 230 I CA -0.099 61.152 61.300 -0.082 0.000 1.135 230 I CB 1.670 39.619 38.000 -0.084 0.000 1.288 230 I HN 0.278 nan 8.210 nan 0.000 0.448 231 G N 3.964 112.691 108.800 -0.122 0.000 3.022 231 G HA2 0.466 4.426 3.960 -0.001 0.000 0.284 231 G HA3 0.466 4.426 3.960 -0.001 0.000 0.284 231 G C -1.441 173.361 174.900 -0.162 0.000 1.375 231 G CA -0.633 44.362 45.100 -0.175 0.000 0.902 231 G HN 0.250 nan 8.290 nan 0.000 0.538 232 Y N 0.485 120.760 120.300 -0.043 0.000 2.805 232 Y HA 0.280 4.830 4.550 -0.001 0.000 0.331 232 Y C 1.647 177.533 175.900 -0.025 0.000 1.241 232 Y CA 2.006 60.085 58.100 -0.035 0.000 1.546 232 Y CB 0.688 39.124 38.460 -0.038 0.000 1.248 232 Y HN 1.211 nan 8.280 nan 0.000 0.559 233 G N 1.401 110.290 108.800 0.148 0.000 2.176 233 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.232 233 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.232 233 G C 0.148 175.072 174.900 0.040 0.000 0.986 233 G CA -0.307 44.843 45.100 0.083 0.000 0.643 233 G HN 1.046 nan 8.290 nan 0.000 0.522 234 A N 0.215 123.044 122.820 0.015 0.000 2.362 234 A HA 0.756 5.076 4.320 -0.001 0.000 0.276 234 A C 0.654 178.241 177.584 0.005 0.000 1.153 234 A CA -0.061 51.975 52.037 -0.001 0.000 0.813 234 A CB 0.269 19.253 19.000 -0.026 0.000 1.081 234 A HN 0.441 nan 8.150 nan 0.000 0.507 235 R N 1.219 121.726 120.500 0.011 0.000 2.401 235 R HA 0.508 4.847 4.340 -0.001 0.000 0.299 235 R C -0.766 175.543 176.300 0.015 0.000 1.064 235 R CA 0.546 56.657 56.100 0.019 0.000 1.000 235 R CB 0.144 30.456 30.300 0.020 0.000 0.973 235 R HN 0.673 nan 8.270 nan 0.000 0.438 236 L N 2.375 123.612 121.223 0.023 0.000 2.370 236 L HA 0.596 4.936 4.340 -0.001 0.000 0.266 236 L C -0.225 176.671 176.870 0.043 0.000 1.002 236 L CA -0.934 53.920 54.840 0.023 0.000 0.818 236 L CB 2.265 44.331 42.059 0.012 0.000 1.325 236 L HN 0.458 nan 8.230 nan 0.000 0.418 237 R N 2.315 122.840 120.500 0.041 0.000 2.437 237 R HA 0.709 5.048 4.340 -0.001 0.000 0.310 237 R C -1.804 174.537 176.300 0.069 0.000 0.955 237 R CA -0.680 55.455 56.100 0.058 0.000 0.851 237 R CB 1.617 31.940 30.300 0.037 0.000 1.161 237 R HN 0.502 nan 8.270 nan 0.000 0.446 238 L N 3.566 124.860 121.223 0.118 0.000 2.372 238 L HA 0.477 4.817 4.340 -0.001 0.000 0.274 238 L C -1.305 175.677 176.870 0.186 0.000 0.988 238 L CA 0.057 54.978 54.840 0.134 0.000 0.833 238 L CB 2.306 44.442 42.059 0.128 0.000 1.236 238 L HN 0.645 nan 8.230 nan 0.000 0.410 239 T N 6.243 120.866 114.554 0.114 0.000 2.767 239 T HA 0.640 4.989 4.350 -0.001 0.000 0.284 239 T C -0.271 174.493 174.700 0.107 0.000 0.973 239 T CA -0.297 61.856 62.100 0.090 0.000 0.996 239 T CB 0.839 69.726 68.868 0.031 0.000 0.927 239 T HN 0.445 nan 8.240 nan 0.000 0.456 240 L N 2.520 123.823 121.223 0.134 0.000 2.346 240 L HA 0.451 4.790 4.340 -0.001 0.000 0.274 240 L C 0.691 177.608 176.870 0.079 0.000 1.007 240 L CA -0.743 54.174 54.840 0.129 0.000 0.818 240 L CB 1.538 43.726 42.059 0.214 0.000 1.284 240 L HN 0.624 nan 8.230 nan 0.000 0.424 241 D N 1.886 122.324 120.400 0.063 0.000 3.006 241 D HA -0.214 4.425 4.640 -0.001 0.000 0.208 241 D C 1.048 177.363 176.300 0.025 0.000 1.116 241 D CA 1.904 55.930 54.000 0.044 0.000 0.998 241 D CB -0.563 40.267 40.800 0.050 0.000 1.124 241 D HN 1.107 nan 8.370 nan 0.000 0.413 242 G N -2.605 106.207 108.800 0.019 0.000 2.157 242 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.248 242 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.248 242 G C 0.920 175.814 174.900 -0.009 0.000 0.979 242 G CA 0.896 46.000 45.100 0.006 0.000 0.650 242 G HN 0.920 nan 8.290 nan 0.000 0.529 243 V N -0.557 119.347 119.914 -0.018 0.000 3.177 243 V HA 0.389 4.509 4.120 -0.001 0.000 0.219 243 V C 1.230 177.271 176.094 -0.088 0.000 1.344 243 V CA 0.391 62.664 62.300 -0.045 0.000 1.324 243 V CB 0.054 31.853 31.823 -0.041 0.000 1.165 243 V HN 0.208 nan 8.190 nan 0.000 0.510 244 L N 4.276 125.441 121.223 -0.096 0.000 2.283 244 L HA 0.401 4.741 4.340 -0.001 0.000 0.287 244 L C -2.533 174.170 176.870 -0.277 0.000 1.073 244 L CA -1.246 53.460 54.840 -0.224 0.000 0.822 244 L CB 1.073 43.015 42.059 -0.195 0.000 1.186 244 L HN 0.219 nan 8.230 nan 0.000 0.436 245 P HA 0.594 nan 4.420 nan 0.000 0.287 245 P C -1.222 175.646 177.300 -0.719 0.000 1.279 245 P CA -0.594 62.304 63.100 -0.336 0.000 0.867 245 P CB 1.467 33.051 31.700 -0.193 0.000 1.127 246 F N -0.953 118.998 119.950 0.002 0.000 2.619 246 F HA 0.436 4.963 4.527 -0.001 0.000 0.308 246 F C 0.078 175.890 175.800 0.021 0.000 1.097 246 F CA -0.447 57.565 58.000 0.020 0.000 0.953 246 F CB 2.439 41.462 39.000 0.037 0.000 1.287 246 F HN 0.182 nan 8.300 nan 0.000 0.446 247 E N 1.617 121.944 120.200 0.212 0.000 2.275 247 E HA 0.840 5.189 4.350 -0.001 0.000 0.270 247 E C -1.348 175.323 176.600 0.119 0.000 0.882 247 E CA -1.041 55.434 56.400 0.126 0.000 0.758 247 E CB 2.635 32.377 29.700 0.071 0.000 1.195 247 E HN 0.756 nan 8.360 nan 0.000 0.419 248 A N 3.288 126.164 122.820 0.094 0.000 2.567 248 A HA 0.606 4.926 4.320 -0.001 0.000 0.291 248 A C -2.992 174.629 177.584 0.062 0.000 1.048 248 A CA -1.194 50.892 52.037 0.082 0.000 0.661 248 A CB 1.149 20.209 19.000 0.100 0.000 1.288 248 A HN 0.323 nan 8.150 nan 0.000 0.424 249 P HA 0.471 nan 4.420 nan 0.000 0.275 249 P C -0.673 176.660 177.300 0.053 0.000 1.266 249 P CA -0.449 62.680 63.100 0.049 0.000 0.793 249 P CB 0.447 32.178 31.700 0.053 0.000 1.074 250 L N 1.399 122.646 121.223 0.039 0.000 2.261 250 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 250 L C 0.027 177.002 176.870 0.175 0.000 1.059 250 L CA 0.481 55.340 54.840 0.030 0.000 0.816 250 L CB -0.492 41.501 42.059 -0.109 0.000 1.191 250 L HN 0.477 nan 8.230 nan 0.000 0.431 251 T N 1.960 116.643 114.554 0.216 0.000 2.930 251 T HA 0.620 4.969 4.350 -0.001 0.000 0.290 251 T C -2.229 172.662 174.700 0.319 0.000 1.052 251 T CA -1.797 60.450 62.100 0.246 0.000 1.017 251 T CB 1.694 70.616 68.868 0.091 0.000 1.137 251 T HN 0.327 nan 8.240 nan 0.000 0.511 252 P HA 0.157 nan 4.420 nan 0.000 0.218 252 P C 0.554 177.772 177.300 -0.137 0.000 1.152 252 P CA 0.738 63.826 63.100 -0.019 0.000 0.826 252 P CB 0.196 31.721 31.700 -0.292 0.000 0.790 253 T N -3.194 111.219 114.554 -0.235 0.000 2.838 253 T HA 0.406 4.755 4.350 -0.001 0.000 0.292 253 T C 0.176 174.603 174.700 -0.456 0.000 1.113 253 T CA -0.631 61.184 62.100 -0.475 0.000 1.008 253 T CB 0.302 68.998 68.868 -0.286 0.000 1.259 253 T HN -0.315 nan 8.240 nan 0.000 0.520 254 F N 1.235 121.034 119.950 -0.251 0.000 2.146 254 F HA 0.147 4.674 4.527 -0.001 0.000 0.298 254 F C 2.725 178.457 175.800 -0.113 0.000 1.096 254 F CA 1.018 58.891 58.000 -0.213 0.000 1.275 254 F CB -0.891 37.964 39.000 -0.242 0.000 1.008 254 F HN 0.626 nan 8.300 nan 0.000 0.480 255 A N -0.268 122.602 122.820 0.082 0.000 2.172 255 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 255 A C 1.472 179.063 177.584 0.011 0.000 1.154 255 A CA 1.498 53.558 52.037 0.039 0.000 0.701 255 A CB -0.732 18.281 19.000 0.021 0.000 0.789 255 A HN 0.248 nan 8.150 nan 0.000 0.465 256 D N -0.217 120.178 120.400 -0.009 0.000 2.363 256 D HA 0.152 4.792 4.640 -0.001 0.000 0.226 256 D C 1.714 178.023 176.300 0.015 0.000 1.020 256 D CA 0.939 54.934 54.000 -0.009 0.000 0.892 256 D CB 0.030 40.812 40.800 -0.030 0.000 0.900 256 D HN 0.464 nan 8.370 nan 0.000 0.531 257 A N -0.232 122.607 122.820 0.031 0.000 2.178 257 A HA 0.472 4.791 4.320 -0.001 0.000 0.211 257 A C 1.651 179.259 177.584 0.040 0.000 1.157 257 A CA 1.167 53.231 52.037 0.046 0.000 0.780 257 A CB 0.022 19.062 19.000 0.067 0.000 0.828 257 A HN 0.282 nan 8.150 nan 0.000 0.476 258 G N -0.153 108.665 108.800 0.030 0.000 2.833 258 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 258 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 258 G C -0.299 174.616 174.900 0.025 0.000 1.412 258 G CA -0.092 45.023 45.100 0.025 0.000 0.986 258 G HN 0.451 nan 8.290 nan 0.000 0.556 259 E N 1.206 121.422 120.200 0.027 0.000 2.442 259 E HA 0.258 4.607 4.350 -0.001 0.000 0.262 259 E C 0.807 177.421 176.600 0.024 0.000 1.004 259 E CA -0.086 56.329 56.400 0.024 0.000 0.928 259 E CB 0.722 30.439 29.700 0.028 0.000 0.937 259 E HN 0.500 nan 8.360 nan 0.000 0.446 260 I N 1.479 122.058 120.570 0.015 0.000 2.826 260 I HA -0.123 4.047 4.170 -0.001 0.000 0.295 260 I C 1.544 177.670 176.117 0.014 0.000 1.213 260 I CA 1.624 62.929 61.300 0.008 0.000 1.436 260 I CB -0.041 37.959 38.000 -0.000 0.000 1.348 260 I HN 0.860 nan 8.210 nan 0.000 0.570 261 G N 3.909 112.716 108.800 0.011 0.000 2.195 261 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.246 261 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.246 261 G C 0.215 175.143 174.900 0.048 0.000 0.984 261 G CA -0.404 44.708 45.100 0.021 0.000 0.633 261 G HN 0.577 nan 8.290 nan 0.000 0.525 262 N N 1.102 119.834 118.700 0.053 0.000 2.492 262 N HA 0.402 5.142 4.740 -0.001 0.000 0.260 262 N C 0.862 176.424 175.510 0.087 0.000 1.215 262 N CA -0.274 52.820 53.050 0.073 0.000 0.923 262 N CB 0.435 38.960 38.487 0.064 0.000 1.092 262 N HN 0.202 nan 8.380 nan 0.000 0.448 263 I N 1.281 121.917 120.570 0.109 0.000 2.618 263 I HA 0.184 4.353 4.170 -0.001 0.000 0.284 263 I C 0.643 176.829 176.117 0.116 0.000 1.146 263 I CA -0.420 60.947 61.300 0.112 0.000 1.425 263 I CB -0.692 37.398 38.000 0.150 0.000 1.383 263 I HN 0.412 nan 8.210 nan 0.000 0.562 264 A N 7.900 130.805 122.820 0.142 0.000 2.371 264 A HA 0.826 5.145 4.320 -0.001 0.000 0.311 264 A C -0.619 177.119 177.584 0.257 0.000 1.068 264 A CA -0.546 51.593 52.037 0.171 0.000 0.744 264 A CB 1.253 20.340 19.000 0.145 0.000 1.239 264 A HN 0.601 nan 8.150 nan 0.000 0.435 265 I N 3.065 123.763 120.570 0.213 0.000 2.389 265 I HA 0.552 4.721 4.170 -0.001 0.000 0.288 265 I C -0.620 175.611 176.117 0.189 0.000 0.999 265 I CA -0.514 60.885 61.300 0.165 0.000 1.129 265 I CB 1.171 39.207 38.000 0.061 0.000 1.288 265 I HN 0.836 nan 8.210 nan 0.000 0.444 266 Y N 4.580 124.854 120.300 -0.044 0.000 2.728 266 Y HA 0.776 5.325 4.550 -0.001 0.000 0.330 266 Y C -1.789 174.048 175.900 -0.106 0.000 1.234 266 Y CA -1.522 56.533 58.100 -0.075 0.000 1.070 266 Y CB 1.181 39.556 38.460 -0.142 0.000 1.300 266 Y HN 0.189 nan 8.280 nan 0.000 0.467 267 L N 3.349 124.536 121.223 -0.060 0.000 2.287 267 L HA 0.436 4.776 4.340 -0.001 0.000 0.287 267 L C -0.619 176.220 176.870 -0.053 0.000 1.022 267 L CA -0.944 53.779 54.840 -0.195 0.000 0.814 267 L CB 1.230 43.164 42.059 -0.208 0.000 1.217 267 L HN 0.779 nan 8.230 nan 0.000 0.420 268 N N 0.520 119.091 118.700 -0.215 0.000 2.294 268 N HA -0.000 4.740 4.740 -0.001 0.000 0.248 268 N C 0.769 176.212 175.510 -0.112 0.000 1.300 268 N CA -0.416 52.567 53.050 -0.113 0.000 0.925 268 N CB 0.227 38.383 38.487 -0.551 0.000 1.188 268 N HN 0.537 nan 8.380 nan 0.000 0.512 269 S N -1.903 113.768 115.700 -0.048 0.000 2.894 269 S HA 0.038 4.507 4.470 -0.001 0.000 0.231 269 S C 0.439 175.030 174.600 -0.015 0.000 0.971 269 S CA -0.129 58.077 58.200 0.010 0.000 1.005 269 S CB -0.675 62.590 63.200 0.108 0.000 0.799 269 S HN 0.600 nan 8.310 nan 0.000 0.527 270 R N -0.421 120.014 120.500 -0.109 0.000 2.541 270 R HA 0.316 4.656 4.340 -0.001 0.000 0.332 270 R C 1.186 177.372 176.300 -0.189 0.000 0.951 270 R CA 0.371 56.439 56.100 -0.053 0.000 1.136 270 R CB -0.289 30.051 30.300 0.066 0.000 1.449 270 R HN 0.533 nan 8.270 nan 0.000 0.531 271 G N 1.564 110.198 108.800 -0.277 0.000 2.137 271 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.237 271 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.237 271 G C -0.525 173.952 174.900 -0.705 0.000 1.002 271 G CA 0.015 44.830 45.100 -0.475 0.000 0.702 271 G HN 0.249 nan 8.290 nan 0.000 0.515 272 Y N -1.201 118.892 120.300 -0.344 0.000 2.387 272 Y HA 0.609 5.159 4.550 -0.000 0.000 0.330 272 Y C 0.721 176.410 175.900 -0.351 0.000 1.133 272 Y CA -1.283 56.637 58.100 -0.300 0.000 1.152 272 Y CB 1.350 39.672 38.460 -0.230 0.000 1.215 272 Y HN 0.189 nan 8.280 nan 0.000 0.466 273 L N 2.800 123.967 121.223 -0.093 0.000 2.615 273 L HA 0.142 4.481 4.340 -0.001 0.000 0.271 273 L C -0.322 176.429 176.870 -0.198 0.000 1.183 273 L CA 0.928 55.669 54.840 -0.166 0.000 0.933 273 L CB -0.677 41.328 42.059 -0.091 0.000 1.199 273 L HN 0.581 nan 8.230 nan 0.000 0.487 274 S N 5.294 120.750 115.700 -0.407 0.000 2.632 274 S HA 0.734 5.204 4.470 -0.001 0.000 0.289 274 S C -0.931 173.440 174.600 -0.382 0.000 1.115 274 S CA -0.612 57.325 58.200 -0.439 0.000 0.889 274 S CB 1.886 64.584 63.200 -0.837 0.000 1.116 274 S HN 0.665 nan 8.310 nan 0.000 0.486 275 I N 0.813 121.324 120.570 -0.098 0.000 2.686 275 I HA 0.816 4.986 4.170 -0.001 0.000 0.295 275 I C -1.008 175.240 176.117 0.218 0.000 1.114 275 I CA -0.358 60.971 61.300 0.048 0.000 1.038 275 I CB 1.614 39.550 38.000 -0.107 0.000 1.238 275 I HN 0.851 nan 8.210 nan 0.000 0.420 276 A N 6.421 129.421 122.820 0.301 0.000 2.557 276 A HA 0.802 5.121 4.320 -0.001 0.000 0.292 276 A C -1.542 176.117 177.584 0.124 0.000 1.139 276 A CA -0.831 51.353 52.037 0.245 0.000 0.665 276 A CB 1.669 20.958 19.000 0.481 0.000 1.285 276 A HN 0.678 nan 8.150 nan 0.000 0.433 277 R N 0.267 120.793 120.500 0.043 0.000 2.711 277 R HA 0.445 4.784 4.340 -0.001 0.000 0.284 277 R C -0.876 175.407 176.300 -0.028 0.000 0.968 277 R CA -0.985 55.128 56.100 0.021 0.000 0.924 277 R CB 1.203 31.497 30.300 -0.011 0.000 1.162 277 R HN 0.676 nan 8.270 nan 0.000 0.465 278 N N 1.467 120.173 118.700 0.010 0.000 2.400 278 N HA 0.087 4.827 4.740 -0.001 0.000 0.267 278 N C -0.009 175.449 175.510 -0.086 0.000 1.208 278 N CA 0.717 53.761 53.050 -0.009 0.000 0.951 278 N CB 0.404 38.918 38.487 0.046 0.000 1.227 278 N HN 0.796 nan 8.380 nan 0.000 0.488 279 A N 1.833 124.529 122.820 -0.207 0.000 2.822 279 A HA 0.068 4.387 4.320 -0.001 0.000 0.287 279 A C 0.152 177.675 177.584 -0.102 0.000 1.479 279 A CA 1.115 53.047 52.037 -0.174 0.000 0.779 279 A CB -1.975 16.963 19.000 -0.103 0.000 1.022 279 A HN 1.237 nan 8.150 nan 0.000 0.532 280 A N -0.964 121.789 122.820 -0.111 0.000 2.606 280 A HA 0.804 5.123 4.320 -0.001 0.000 0.293 280 A C -0.047 177.486 177.584 -0.084 0.000 1.082 280 A CA 0.349 52.348 52.037 -0.065 0.000 0.685 280 A CB 0.751 19.725 19.000 -0.044 0.000 1.284 280 A HN 1.254 nan 8.150 nan 0.000 0.408 281 S N 0.765 116.422 115.700 -0.071 0.000 2.489 281 S HA 0.314 4.783 4.470 -0.001 0.000 0.277 281 S C 0.988 175.482 174.600 -0.176 0.000 1.230 281 S CA -0.430 57.682 58.200 -0.147 0.000 1.053 281 S CB 1.022 64.164 63.200 -0.097 0.000 0.955 281 S HN 0.763 nan 8.310 nan 0.000 0.488 282 L N 5.047 126.152 121.223 -0.197 0.000 2.084 282 L HA 0.188 4.528 4.340 -0.001 0.000 0.202 282 L C 2.291 179.075 176.870 -0.144 0.000 1.074 282 L CA 1.947 56.706 54.840 -0.136 0.000 0.757 282 L CB -1.232 40.761 42.059 -0.110 0.000 0.918 282 L HN 0.731 nan 8.230 nan 0.000 0.444 283 A N -1.044 121.609 122.820 -0.277 0.000 1.877 283 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 283 A C 2.134 179.658 177.584 -0.099 0.000 1.186 283 A CA 2.008 53.917 52.037 -0.213 0.000 0.620 283 A CB -1.085 17.696 19.000 -0.365 0.000 0.822 283 A HN 0.540 nan 8.150 nan 0.000 0.443 284 Y N -0.050 120.199 120.300 -0.084 0.000 2.163 284 Y HA -0.042 4.508 4.550 -0.001 0.000 0.288 284 Y C -0.078 175.725 175.900 -0.161 0.000 1.136 284 Y CA 1.120 59.125 58.100 -0.157 0.000 1.147 284 Y CB -2.191 36.190 38.460 -0.132 0.000 0.987 284 Y HN 0.290 nan 8.280 nan 0.000 0.509 285 P HA -0.148 nan 4.420 nan 0.000 0.220 285 P C 0.671 178.007 177.300 0.059 0.000 1.148 285 P CA 1.634 64.684 63.100 -0.083 0.000 0.803 285 P CB -0.134 31.346 31.700 -0.367 0.000 0.782 286 Y N -3.340 117.080 120.300 0.198 0.000 2.467 286 Y HA 0.195 4.744 4.550 -0.001 0.000 0.250 286 Y C 0.390 176.464 175.900 0.290 0.000 1.155 286 Y CA -0.831 57.402 58.100 0.221 0.000 1.249 286 Y CB -1.377 37.194 38.460 0.185 0.000 1.146 286 Y HN 0.023 nan 8.280 nan 0.000 0.524 287 H N -0.681 118.525 119.070 0.227 0.000 2.692 287 H HA -0.170 4.386 4.556 -0.000 0.000 0.316 287 H C -0.344 175.078 175.328 0.157 0.000 1.176 287 H CA 0.124 56.277 56.048 0.175 0.000 1.142 287 H CB -1.969 27.873 29.762 0.133 0.000 1.475 287 H HN 0.209 nan 8.280 nan 0.000 0.423 288 L N 0.440 121.789 121.223 0.211 0.000 2.397 288 L HA 0.273 4.612 4.340 -0.001 0.000 0.271 288 L C 0.757 177.686 176.870 0.099 0.000 1.148 288 L CA 0.222 55.151 54.840 0.149 0.000 0.825 288 L CB 0.712 42.845 42.059 0.125 0.000 1.117 288 L HN 0.139 nan 8.230 nan 0.000 0.456 289 K N 2.456 122.905 120.400 0.082 0.000 2.464 289 K HA 0.236 4.556 4.320 -0.001 0.000 0.253 289 K C -0.877 175.746 176.600 0.037 0.000 0.933 289 K CA -0.886 55.441 56.287 0.067 0.000 0.801 289 K CB 2.357 34.906 32.500 0.082 0.000 1.271 289 K HN 0.520 nan 8.250 nan 0.000 0.430 290 E N 0.268 120.482 120.200 0.022 0.000 2.820 290 E HA -0.068 4.282 4.350 -0.001 0.000 0.251 290 E C 0.594 177.201 176.600 0.013 0.000 0.944 290 E CA 1.545 57.949 56.400 0.006 0.000 0.955 290 E CB -0.031 29.671 29.700 0.003 0.000 0.904 290 E HN 0.810 nan 8.360 nan 0.000 0.513 291 G N 3.686 112.492 108.800 0.009 0.000 2.176 291 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.232 291 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.232 291 G C 0.264 175.176 174.900 0.020 0.000 0.986 291 G CA 0.113 45.218 45.100 0.010 0.000 0.643 291 G HN 0.507 nan 8.290 nan 0.000 0.522 292 M N 2.076 121.693 119.600 0.029 0.000 2.241 292 M HA 0.416 4.895 4.480 -0.001 0.000 0.335 292 M C 1.390 177.709 176.300 0.032 0.000 1.122 292 M CA 0.197 55.519 55.300 0.036 0.000 1.164 292 M CB 0.847 33.478 32.600 0.052 0.000 1.459 292 M HN 0.493 nan 8.290 nan 0.000 0.461 293 S N 1.369 117.088 115.700 0.032 0.000 2.568 293 S HA 0.508 4.977 4.470 -0.001 0.000 0.282 293 S C -0.305 174.319 174.600 0.039 0.000 1.338 293 S CA -0.907 57.310 58.200 0.029 0.000 1.045 293 S CB 0.585 63.800 63.200 0.025 0.000 0.873 293 S HN 0.759 nan 8.310 nan 0.000 0.516 294 A N 2.600 125.441 122.820 0.035 0.000 2.411 294 A HA 0.642 4.962 4.320 -0.001 0.000 0.285 294 A C -0.209 177.396 177.584 0.035 0.000 1.129 294 A CA -0.796 51.267 52.037 0.042 0.000 0.736 294 A CB 0.970 19.992 19.000 0.037 0.000 1.186 294 A HN 0.848 nan 8.150 nan 0.000 0.445 295 R N 2.547 123.071 120.500 0.041 0.000 2.437 295 R HA 0.679 5.019 4.340 -0.001 0.000 0.310 295 R C -1.874 174.446 176.300 0.034 0.000 0.955 295 R CA -0.311 55.808 56.100 0.031 0.000 0.851 295 R CB 1.817 32.133 30.300 0.026 0.000 1.161 295 R HN 0.541 nan 8.270 nan 0.000 0.446 296 V N 4.647 124.575 119.914 0.023 0.000 2.680 296 V HA 0.511 4.631 4.120 -0.001 0.000 0.309 296 V C -1.166 174.935 176.094 0.011 0.000 1.052 296 V CA -0.312 61.999 62.300 0.019 0.000 0.908 296 V CB 1.915 33.743 31.823 0.007 0.000 1.001 296 V HN 0.979 nan 8.190 nan 0.000 0.431 297 E N 5.263 125.470 120.200 0.012 0.000 2.372 297 E HA 0.746 5.096 4.350 -0.001 0.000 0.279 297 E C -0.736 175.867 176.600 0.006 0.000 0.946 297 E CA -0.817 55.586 56.400 0.006 0.000 0.769 297 E CB 2.076 31.780 29.700 0.006 0.000 1.230 297 E HN 0.816 nan 8.360 nan 0.000 0.442 298 A N 0.000 122.820 122.820 -0.000 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 -0.006 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486