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 2c5h_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 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 P HA 0.468 nan 4.420 nan 0.000 0.279 9 P C -0.494 176.779 177.300 -0.045 0.000 1.239 9 P CA -0.338 62.737 63.100 -0.040 0.000 0.789 9 P CB 1.342 33.008 31.700 -0.056 0.000 0.933 10 I N 2.905 123.439 120.570 -0.061 0.000 2.466 10 I HA 0.379 4.549 4.170 -0.002 0.000 0.289 10 I C 0.029 176.047 176.117 -0.165 0.000 1.026 10 I CA -0.907 60.355 61.300 -0.063 0.000 1.078 10 I CB 1.958 39.980 38.000 0.037 0.000 1.249 10 I HN 0.177 nan 8.210 nan 0.000 0.429 11 I N 5.321 125.786 120.570 -0.175 0.000 2.339 11 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 11 I C 0.334 176.344 176.117 -0.179 0.000 0.994 11 I CA -0.459 60.701 61.300 -0.234 0.000 1.191 11 I CB 1.781 39.636 38.000 -0.243 0.000 1.343 11 I HN 0.594 nan 8.210 nan 0.000 0.458 12 A N 7.058 129.701 122.820 -0.294 0.000 2.252 12 A HA 0.568 4.887 4.320 -0.002 0.000 0.309 12 A C -0.967 176.687 177.584 0.116 0.000 1.285 12 A CA -0.239 51.702 52.037 -0.160 0.000 0.900 12 A CB 0.295 19.000 19.000 -0.492 0.000 1.157 12 A HN 0.514 nan 8.150 nan 0.000 0.536 13 F N 4.172 124.119 119.950 -0.005 0.000 2.427 13 F HA 0.680 5.206 4.527 -0.002 0.000 0.346 13 F C -0.386 175.392 175.800 -0.038 0.000 1.120 13 F CA -1.619 56.415 58.000 0.057 0.000 1.033 13 F CB 1.685 40.782 39.000 0.161 0.000 1.126 13 F HN 0.479 nan 8.300 nan 0.000 0.462 14 M N 6.238 125.839 119.600 0.000 0.000 2.267 14 M HA 0.464 4.943 4.480 -0.002 0.000 0.289 14 M C -1.319 174.872 176.300 -0.182 0.000 1.043 14 M CA 0.011 55.169 55.300 -0.236 0.000 0.928 14 M CB 1.620 34.226 32.600 0.010 0.000 1.613 14 M HN 0.789 nan 8.290 nan 0.000 0.450 15 S N 2.689 118.248 115.700 -0.234 0.000 2.727 15 S HA 0.603 5.073 4.470 -0.002 0.000 0.278 15 S C -0.804 173.809 174.600 0.021 0.000 1.186 15 S CA -0.398 57.786 58.200 -0.027 0.000 0.836 15 S CB 1.643 64.802 63.200 -0.067 0.000 1.186 15 S HN 0.683 nan 8.310 nan 0.000 0.499 16 D N 0.254 120.681 120.400 0.046 0.000 2.462 16 D HA 0.210 4.849 4.640 -0.002 0.000 0.221 16 D C 1.221 177.507 176.300 -0.024 0.000 1.173 16 D CA -0.291 53.700 54.000 -0.016 0.000 0.831 16 D CB -0.560 40.189 40.800 -0.084 0.000 1.001 16 D HN 0.469 nan 8.370 nan 0.000 0.499 17 L N 0.185 121.423 121.223 0.025 0.000 2.465 17 L HA 0.201 4.540 4.340 -0.002 0.000 0.224 17 L C 1.473 178.319 176.870 -0.040 0.000 1.145 17 L CA 0.575 55.415 54.840 0.001 0.000 0.834 17 L CB -0.888 41.200 42.059 0.049 0.000 0.944 17 L HN 0.327 nan 8.230 nan 0.000 0.451 18 G N 0.529 109.311 108.800 -0.030 0.000 2.750 18 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.228 18 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.228 18 G C 0.335 175.211 174.900 -0.040 0.000 1.367 18 G CA -0.035 45.042 45.100 -0.038 0.000 0.871 18 G HN 0.288 nan 8.290 nan 0.000 0.560 19 T N -4.530 110.002 114.554 -0.037 0.000 3.275 19 T HA 0.448 4.798 4.350 -0.002 0.000 0.298 19 T C 1.520 176.201 174.700 -0.031 0.000 0.988 19 T CA 1.238 63.319 62.100 -0.031 0.000 0.936 19 T CB 0.102 68.959 68.868 -0.018 0.000 1.159 19 T HN 1.500 nan 8.240 nan 0.000 0.519 20 T N -0.376 114.157 114.554 -0.035 0.000 3.040 20 T HA 0.230 4.579 4.350 -0.002 0.000 0.252 20 T C 0.517 175.203 174.700 -0.022 0.000 1.064 20 T CA 0.531 62.612 62.100 -0.030 0.000 1.110 20 T CB -0.003 68.844 68.868 -0.036 0.000 0.921 20 T HN 0.637 nan 8.240 nan 0.000 0.480 21 D N 1.267 121.655 120.400 -0.020 0.000 2.846 21 D HA 0.206 4.845 4.640 -0.002 0.000 0.273 21 D C -0.237 176.067 176.300 0.006 0.000 1.145 21 D CA -0.563 53.432 54.000 -0.008 0.000 1.091 21 D CB 0.134 40.926 40.800 -0.012 0.000 1.364 21 D HN 0.029 nan 8.370 nan 0.000 0.613 22 D N -0.947 119.469 120.400 0.026 0.000 2.328 22 D HA 0.050 4.689 4.640 -0.002 0.000 0.226 22 D C 1.029 177.389 176.300 0.100 0.000 1.066 22 D CA -0.047 53.984 54.000 0.052 0.000 0.861 22 D CB 0.011 40.843 40.800 0.052 0.000 0.912 22 D HN 0.156 nan 8.370 nan 0.000 0.521 23 S N 0.153 115.915 115.700 0.103 0.000 2.369 23 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 23 S C 2.096 176.864 174.600 0.279 0.000 1.043 23 S CA 1.436 59.772 58.200 0.228 0.000 1.074 23 S CB -0.390 62.871 63.200 0.102 0.000 0.962 23 S HN 0.242 nan 8.310 nan 0.000 0.433 24 V N 1.752 121.733 119.914 0.112 0.000 2.287 24 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 24 V C 2.573 178.757 176.094 0.148 0.000 1.053 24 V CA 1.813 64.154 62.300 0.069 0.000 1.027 24 V CB -1.168 30.491 31.823 -0.273 0.000 0.646 24 V HN 0.569 nan 8.190 nan 0.000 0.447 25 A N -1.095 121.785 122.820 0.100 0.000 1.972 25 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 25 A C 2.143 179.785 177.584 0.097 0.000 1.169 25 A CA 1.913 54.010 52.037 0.100 0.000 0.635 25 A CB -0.436 18.606 19.000 0.071 0.000 0.810 25 A HN 0.653 nan 8.150 nan 0.000 0.446 26 Q N -0.777 119.087 119.800 0.107 0.000 2.050 26 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 26 Q C 2.376 178.376 176.000 -0.001 0.000 0.980 26 Q CA 1.824 57.669 55.803 0.069 0.000 0.840 26 Q CB -0.553 28.257 28.738 0.120 0.000 0.898 26 Q HN 0.788 nan 8.270 nan 0.000 0.424 27 C N 1.055 120.351 119.300 -0.006 0.000 2.393 27 C HA -0.168 4.291 4.460 -0.002 0.000 0.276 27 C C 2.442 177.368 174.990 -0.107 0.000 1.215 27 C CA 0.818 59.777 59.018 -0.098 0.000 1.743 27 C CB -0.840 26.886 27.740 -0.023 0.000 2.044 27 C HN 0.468 nan 8.230 nan 0.000 0.464 28 K N 0.600 121.007 120.400 0.012 0.000 2.103 28 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 28 K C 2.276 178.968 176.600 0.154 0.000 1.048 28 K CA 1.644 57.968 56.287 0.061 0.000 0.930 28 K CB -0.552 32.075 32.500 0.212 0.000 0.716 28 K HN 0.636 nan 8.250 nan 0.000 0.444 29 G N 1.452 110.322 108.800 0.117 0.000 2.446 29 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 29 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 29 G C 1.472 176.405 174.900 0.054 0.000 1.168 29 G CA 0.624 45.790 45.100 0.110 0.000 0.771 29 G HN 0.115 nan 8.290 nan 0.000 0.551 30 L N -0.127 121.080 121.223 -0.028 0.000 2.083 30 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 30 L C 3.135 179.926 176.870 -0.133 0.000 1.083 30 L CA 1.054 55.845 54.840 -0.083 0.000 0.752 30 L CB -0.327 41.660 42.059 -0.121 0.000 0.899 30 L HN 0.276 nan 8.230 nan 0.000 0.433 31 M N -1.770 117.714 119.600 -0.194 0.000 2.117 31 M HA -0.223 4.256 4.480 -0.002 0.000 0.262 31 M C 2.290 178.405 176.300 -0.309 0.000 1.065 31 M CA 1.920 57.029 55.300 -0.319 0.000 1.114 31 M CB -0.538 31.787 32.600 -0.458 0.000 1.361 31 M HN 0.111 nan 8.290 nan 0.000 0.408 32 Y N 0.193 120.435 120.300 -0.097 0.000 2.242 32 Y HA -0.110 4.439 4.550 -0.000 0.000 0.291 32 Y C 2.809 178.661 175.900 -0.079 0.000 1.137 32 Y CA 1.309 59.364 58.100 -0.074 0.000 1.181 32 Y CB -0.723 37.708 38.460 -0.049 0.000 0.989 32 Y HN 0.205 nan 8.280 nan 0.000 0.527 33 S N -0.005 115.726 115.700 0.052 0.000 2.382 33 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 33 S C 1.954 176.510 174.600 -0.074 0.000 1.027 33 S CA 1.481 59.676 58.200 -0.009 0.000 0.991 33 S CB -0.401 62.788 63.200 -0.018 0.000 0.823 33 S HN 0.373 nan 8.310 nan 0.000 0.469 34 I N -0.508 119.971 120.570 -0.152 0.000 2.480 34 I HA 0.042 4.211 4.170 -0.002 0.000 0.251 34 I C 0.951 176.939 176.117 -0.214 0.000 1.124 34 I CA 0.537 61.680 61.300 -0.262 0.000 1.444 34 I CB 0.212 37.921 38.000 -0.486 0.000 1.098 34 I HN 0.255 nan 8.210 nan 0.000 0.428 35 C N 2.106 121.302 119.300 -0.173 0.000 3.188 35 C HA 0.385 4.844 4.460 -0.002 0.000 0.230 35 C C -1.253 173.701 174.990 -0.060 0.000 1.239 35 C CA -1.749 57.191 59.018 -0.129 0.000 1.494 35 C CB -0.480 27.159 27.740 -0.169 0.000 1.798 35 C HN 0.118 nan 8.230 nan 0.000 0.458 36 P HA -0.154 nan 4.420 nan 0.000 0.218 36 P C 0.755 178.109 177.300 0.090 0.000 1.154 36 P CA 1.783 64.915 63.100 0.052 0.000 0.872 36 P CB 0.154 31.867 31.700 0.022 0.000 0.790 37 D N -1.452 118.973 120.400 0.041 0.000 2.328 37 D HA 0.032 4.671 4.640 -0.002 0.000 0.226 37 D C 0.497 176.824 176.300 0.044 0.000 1.066 37 D CA 0.022 54.050 54.000 0.047 0.000 0.861 37 D CB -0.309 40.501 40.800 0.016 0.000 0.912 37 D HN 0.048 nan 8.370 nan 0.000 0.521 38 V N 1.031 120.950 119.914 0.009 0.000 2.843 38 V HA 0.056 4.175 4.120 -0.002 0.000 0.305 38 V C 0.159 176.259 176.094 0.010 0.000 1.065 38 V CA 0.386 62.639 62.300 -0.079 0.000 1.116 38 V CB 1.277 32.940 31.823 -0.266 0.000 0.968 38 V HN 0.033 nan 8.190 nan 0.000 0.487 39 T N 6.181 120.738 114.554 0.004 0.000 2.758 39 T HA 0.445 4.794 4.350 -0.002 0.000 0.285 39 T C -0.443 174.260 174.700 0.005 0.000 0.981 39 T CA -0.282 61.862 62.100 0.074 0.000 0.965 39 T CB 1.256 70.181 68.868 0.095 0.000 0.927 39 T HN 0.499 nan 8.240 nan 0.000 0.448 40 V N 4.691 124.625 119.914 0.033 0.000 2.364 40 V HA 0.317 4.436 4.120 -0.002 0.000 0.272 40 V C 0.086 176.266 176.094 0.144 0.000 1.036 40 V CA -0.658 61.650 62.300 0.014 0.000 0.880 40 V CB 1.208 33.017 31.823 -0.023 0.000 0.991 40 V HN 0.669 nan 8.190 nan 0.000 0.460 41 V N 4.708 124.715 119.914 0.154 0.000 2.370 41 V HA 0.328 4.447 4.120 -0.002 0.000 0.283 41 V C 0.049 176.283 176.094 0.234 0.000 1.023 41 V CA -0.787 61.646 62.300 0.222 0.000 0.857 41 V CB 1.554 33.575 31.823 0.330 0.000 0.985 41 V HN 0.793 nan 8.190 nan 0.000 0.443 42 D N 3.568 124.106 120.400 0.229 0.000 2.390 42 D HA 0.193 4.832 4.640 -0.002 0.000 0.249 42 D C 0.764 177.109 176.300 0.075 0.000 1.144 42 D CA -0.031 54.079 54.000 0.182 0.000 0.880 42 D CB 2.547 43.475 40.800 0.213 0.000 1.182 42 D HN 0.245 nan 8.370 nan 0.000 0.451 43 V N 1.509 121.388 119.914 -0.059 0.000 2.339 43 V HA 0.018 4.137 4.120 -0.002 0.000 0.234 43 V C 0.897 176.884 176.094 -0.179 0.000 1.053 43 V CA 0.831 63.104 62.300 -0.045 0.000 1.042 43 V CB -0.188 31.630 31.823 -0.009 0.000 0.678 43 V HN 0.875 nan 8.190 nan 0.000 0.475 44 C N -1.706 117.365 119.300 -0.380 0.000 3.303 44 C HA 0.574 5.033 4.460 -0.002 0.000 0.340 44 C C -0.093 174.538 174.990 -0.597 0.000 1.274 44 C CA -0.688 58.081 59.018 -0.416 0.000 1.234 44 C CB 0.867 28.384 27.740 -0.372 0.000 1.532 44 C HN 0.532 nan 8.230 nan 0.000 0.483 45 H N 0.564 119.535 119.070 -0.165 0.000 2.767 45 H HA 0.252 4.808 4.556 -0.001 0.000 0.260 45 H C 1.089 176.338 175.328 -0.131 0.000 1.172 45 H CA 0.870 56.816 56.048 -0.170 0.000 1.048 45 H CB 0.779 30.437 29.762 -0.174 0.000 1.697 45 H HN 0.879 nan 8.280 nan 0.000 0.606 46 S N -0.014 115.646 115.700 -0.066 0.000 2.855 46 S HA 0.157 4.626 4.470 -0.002 0.000 0.249 46 S C 0.728 175.296 174.600 -0.053 0.000 1.033 46 S CA -0.719 57.438 58.200 -0.072 0.000 1.038 46 S CB -0.213 62.928 63.200 -0.099 0.000 0.960 46 S HN 0.254 nan 8.310 nan 0.000 0.548 47 M N 0.498 120.106 119.600 0.014 0.000 2.157 47 M HA 0.403 4.882 4.480 -0.002 0.000 0.304 47 M C -0.168 176.130 176.300 -0.003 0.000 1.171 47 M CA 0.001 55.400 55.300 0.165 0.000 1.157 47 M CB -0.593 32.202 32.600 0.326 0.000 1.403 47 M HN -0.072 nan 8.290 nan 0.000 0.473 48 T N 2.849 117.394 114.554 -0.015 0.000 2.784 48 T HA 0.201 4.550 4.350 -0.002 0.000 0.291 48 T C -2.268 172.278 174.700 -0.258 0.000 0.942 48 T CA -0.550 61.472 62.100 -0.131 0.000 1.161 48 T CB -0.511 68.308 68.868 -0.083 0.000 0.885 48 T HN 0.485 nan 8.240 nan 0.000 0.534 49 P HA -0.163 nan 4.420 nan 0.000 0.263 49 P C 0.589 177.417 177.300 -0.787 0.000 1.168 49 P CA 0.317 62.827 63.100 -0.984 0.000 0.759 49 P CB 0.204 30.786 31.700 -1.864 0.000 0.782 50 W N -0.514 120.806 121.300 0.032 0.000 2.612 50 W HA -0.198 4.461 4.660 -0.002 0.000 0.266 50 W C 0.063 176.576 176.519 -0.010 0.000 1.034 50 W CA 0.560 57.917 57.345 0.020 0.000 0.531 50 W CB -2.424 27.046 29.460 0.017 0.000 2.052 50 W HN 0.347 nan 8.180 nan 0.000 1.427 51 D N 2.149 122.598 120.400 0.082 0.000 2.508 51 D HA 0.312 4.951 4.640 -0.002 0.000 0.224 51 D C 1.516 177.789 176.300 -0.045 0.000 1.171 51 D CA 0.745 54.747 54.000 0.004 0.000 1.006 51 D CB 0.425 41.198 40.800 -0.045 0.000 1.073 51 D HN 0.001 nan 8.370 nan 0.000 0.513 52 V N 1.491 121.385 119.914 -0.033 0.000 2.469 52 V HA -0.235 3.884 4.120 -0.002 0.000 0.251 52 V C 1.728 177.749 176.094 -0.121 0.000 1.064 52 V CA 1.385 63.672 62.300 -0.022 0.000 1.066 52 V CB -0.632 31.224 31.823 0.055 0.000 0.667 52 V HN 0.211 nan 8.190 nan 0.000 0.461 53 E N 0.529 120.510 120.200 -0.366 0.000 2.106 53 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 53 E C 2.257 178.698 176.600 -0.265 0.000 0.984 53 E CA 1.515 57.606 56.400 -0.515 0.000 0.806 53 E CB -0.250 29.042 29.700 -0.679 0.000 0.750 53 E HN 0.827 nan 8.360 nan 0.000 0.458 54 E N 0.122 120.166 120.200 -0.259 0.000 2.015 54 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 54 E C 2.243 178.522 176.600 -0.535 0.000 0.991 54 E CA 1.027 57.202 56.400 -0.376 0.000 0.802 54 E CB -0.344 29.189 29.700 -0.280 0.000 0.759 54 E HN 0.285 nan 8.360 nan 0.000 0.447 55 G N 1.282 109.920 108.800 -0.271 0.000 2.624 55 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.221 55 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.221 55 G C 1.673 176.540 174.900 -0.053 0.000 1.169 55 G CA 2.038 47.085 45.100 -0.088 0.000 0.771 55 G HN 0.478 nan 8.290 nan 0.000 0.598 56 A N 0.820 123.637 122.820 -0.005 0.000 1.903 56 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 56 A C 2.455 180.059 177.584 0.033 0.000 1.191 56 A CA 2.088 54.171 52.037 0.076 0.000 0.638 56 A CB -0.519 18.619 19.000 0.229 0.000 0.823 56 A HN 0.467 nan 8.150 nan 0.000 0.451 57 R N -1.816 118.639 120.500 -0.075 0.000 2.127 57 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 57 R C 1.712 178.075 176.300 0.106 0.000 1.134 57 R CA 1.627 57.704 56.100 -0.038 0.000 0.975 57 R CB -0.495 29.729 30.300 -0.128 0.000 0.865 57 R HN 0.676 nan 8.270 nan 0.000 0.447 58 Y N 0.512 120.875 120.300 0.104 0.000 2.516 58 Y HA 0.034 4.583 4.550 -0.001 0.000 0.291 58 Y C 2.005 177.961 175.900 0.095 0.000 1.131 58 Y CA 0.072 58.230 58.100 0.097 0.000 1.281 58 Y CB -0.213 38.281 38.460 0.057 0.000 1.013 58 Y HN 0.134 nan 8.280 nan 0.000 0.554 59 I N -5.208 115.501 120.570 0.231 0.000 4.181 59 I HA 0.178 4.347 4.170 -0.002 0.000 0.331 59 I C 1.630 177.840 176.117 0.155 0.000 1.312 59 I CA 0.286 61.697 61.300 0.184 0.000 1.146 59 I CB -0.212 37.940 38.000 0.254 0.000 1.074 59 I HN -0.160 nan 8.210 nan 0.000 0.402 60 V N 1.838 121.847 119.914 0.158 0.000 2.719 60 V HA -0.068 4.051 4.120 -0.002 0.000 0.252 60 V C 1.515 177.775 176.094 0.278 0.000 1.065 60 V CA 2.061 64.462 62.300 0.168 0.000 1.086 60 V CB -0.324 31.554 31.823 0.092 0.000 0.700 60 V HN 0.420 nan 8.190 nan 0.000 0.467 61 D N -0.693 119.859 120.400 0.252 0.000 2.349 61 D HA 0.135 4.774 4.640 -0.002 0.000 0.214 61 D C 1.892 178.456 176.300 0.440 0.000 1.063 61 D CA 0.244 54.443 54.000 0.332 0.000 0.847 61 D CB 0.533 41.535 40.800 0.335 0.000 0.933 61 D HN 0.408 nan 8.370 nan 0.000 0.513 62 L N 0.908 122.288 121.223 0.262 0.000 2.109 62 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 62 L C -0.521 176.552 176.870 0.339 0.000 1.086 62 L CA 1.079 56.117 54.840 0.329 0.000 0.760 62 L CB -1.428 40.547 42.059 -0.140 0.000 0.910 62 L HN -0.030 nan 8.230 nan 0.000 0.437 63 P HA -0.199 nan 4.420 nan 0.000 0.216 63 P C 1.197 178.382 177.300 -0.191 0.000 1.150 63 P CA 1.331 64.165 63.100 -0.444 0.000 0.837 63 P CB -0.143 31.085 31.700 -0.785 0.000 0.786 64 R N -1.484 119.011 120.500 -0.008 0.000 2.237 64 R HA -0.008 4.331 4.340 -0.002 0.000 0.219 64 R C 1.460 177.737 176.300 -0.037 0.000 1.080 64 R CA 1.214 57.339 56.100 0.040 0.000 0.995 64 R CB -1.294 29.026 30.300 0.034 0.000 0.875 64 R HN 0.166 nan 8.270 nan 0.000 0.462 65 F N 0.275 120.395 119.950 0.284 0.000 2.416 65 F HA 0.254 4.780 4.527 -0.002 0.000 0.296 65 F C 0.604 176.447 175.800 0.072 0.000 1.099 65 F CA 0.042 58.146 58.000 0.173 0.000 1.427 65 F CB 0.016 39.064 39.000 0.079 0.000 1.079 65 F HN -0.177 nan 8.300 nan 0.000 0.536 66 F N 0.500 120.682 119.950 0.387 0.000 2.399 66 F HA 0.420 4.945 4.527 -0.002 0.000 0.328 66 F C -2.046 173.966 175.800 0.353 0.000 1.084 66 F CA -2.910 55.295 58.000 0.342 0.000 1.053 66 F CB 0.272 39.472 39.000 0.333 0.000 1.209 66 F HN -0.382 nan 8.300 nan 0.000 0.502 67 P HA 0.052 nan 4.420 nan 0.000 0.268 67 P C -0.966 176.474 177.300 0.235 0.000 1.205 67 P CA -0.221 63.013 63.100 0.223 0.000 0.771 67 P CB 0.391 32.157 31.700 0.110 0.000 0.858 68 E N 1.176 121.406 120.200 0.050 0.000 2.442 68 E HA 0.229 4.578 4.350 -0.002 0.000 0.262 68 E C 1.220 177.703 176.600 -0.194 0.000 1.004 68 E CA 0.867 57.114 56.400 -0.256 0.000 0.928 68 E CB -0.211 29.330 29.700 -0.265 0.000 0.937 68 E HN 0.786 nan 8.360 nan 0.000 0.446 69 G N 2.555 111.177 108.800 -0.297 0.000 2.194 69 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.236 69 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.236 69 G C 0.538 175.372 174.900 -0.111 0.000 0.987 69 G CA 0.150 45.156 45.100 -0.157 0.000 0.635 69 G HN 0.542 nan 8.290 nan 0.000 0.520 70 T N 0.818 115.334 114.554 -0.062 0.000 2.937 70 T HA 0.410 4.759 4.350 -0.002 0.000 0.316 70 T C 0.428 174.912 174.700 -0.360 0.000 1.079 70 T CA 0.700 62.694 62.100 -0.177 0.000 1.131 70 T CB 1.721 70.504 68.868 -0.141 0.000 1.000 70 T HN 0.614 nan 8.240 nan 0.000 0.549 71 V N 4.141 123.746 119.914 -0.514 0.000 2.448 71 V HA 0.433 4.552 4.120 -0.002 0.000 0.295 71 V C -0.684 174.992 176.094 -0.696 0.000 1.025 71 V CA -0.833 61.196 62.300 -0.451 0.000 0.859 71 V CB 1.230 32.920 31.823 -0.222 0.000 0.988 71 V HN 0.723 nan 8.190 nan 0.000 0.431 72 F N 3.222 122.988 119.950 -0.307 0.000 2.350 72 F HA 0.644 5.171 4.527 -0.001 0.000 0.365 72 F C 0.746 176.470 175.800 -0.125 0.000 1.122 72 F CA -0.532 57.248 58.000 -0.367 0.000 1.139 72 F CB 1.213 39.694 39.000 -0.866 0.000 1.220 72 F HN 0.529 nan 8.300 nan 0.000 0.499 73 A N 2.815 125.697 122.820 0.104 0.000 2.391 73 A HA 0.572 4.891 4.320 -0.002 0.000 0.316 73 A C 0.043 177.863 177.584 0.393 0.000 1.381 73 A CA -0.425 51.735 52.037 0.205 0.000 0.998 73 A CB -0.444 18.593 19.000 0.062 0.000 1.147 73 A HN 0.689 nan 8.150 nan 0.000 0.545 74 T N -0.250 114.504 114.554 0.333 0.000 2.815 74 T HA 0.656 5.005 4.350 -0.002 0.000 0.289 74 T C -0.487 174.368 174.700 0.258 0.000 1.000 74 T CA -0.511 61.768 62.100 0.299 0.000 0.958 74 T CB 1.354 70.411 68.868 0.315 0.000 0.944 74 T HN 0.710 nan 8.240 nan 0.000 0.442 75 T N 1.625 116.326 114.554 0.244 0.000 3.071 75 T HA 0.612 4.962 4.350 -0.002 0.000 0.311 75 T C -1.215 173.604 174.700 0.199 0.000 1.042 75 T CA -0.371 61.870 62.100 0.234 0.000 1.028 75 T CB 1.856 70.958 68.868 0.389 0.000 1.068 75 T HN 0.940 nan 8.240 nan 0.000 0.451 76 T N 4.008 118.654 114.554 0.153 0.000 2.881 76 T HA 0.581 4.931 4.350 -0.002 0.000 0.290 76 T C -1.489 173.339 174.700 0.214 0.000 1.000 76 T CA -0.405 61.811 62.100 0.194 0.000 0.978 76 T CB 1.150 70.102 68.868 0.140 0.000 0.997 76 T HN 0.693 nan 8.240 nan 0.000 0.443 77 Y N 6.158 126.612 120.300 0.257 0.000 2.480 77 Y HA 0.300 4.849 4.550 -0.001 0.000 0.356 77 Y C -1.556 174.462 175.900 0.197 0.000 0.922 77 Y CA -2.199 56.042 58.100 0.234 0.000 1.146 77 Y CB 1.391 40.011 38.460 0.267 0.000 1.185 77 Y HN 0.591 nan 8.280 nan 0.000 0.624 78 P HA -0.237 nan 4.420 nan 0.000 0.217 78 P C 1.138 178.496 177.300 0.096 0.000 1.148 78 P CA 1.550 64.742 63.100 0.153 0.000 0.828 78 P CB 0.244 31.959 31.700 0.024 0.000 0.783 79 A N -0.653 122.282 122.820 0.192 0.000 2.261 79 A HA 0.054 4.373 4.320 -0.002 0.000 0.208 79 A C 1.126 178.723 177.584 0.023 0.000 1.223 79 A CA 0.217 52.336 52.037 0.137 0.000 0.833 79 A CB -1.500 17.620 19.000 0.199 0.000 0.830 79 A HN 0.190 nan 8.150 nan 0.000 0.483 80 T N -0.665 113.857 114.554 -0.053 0.000 2.946 80 T HA 0.347 4.696 4.350 -0.002 0.000 0.312 80 T C 1.530 175.749 174.700 -0.802 0.000 1.066 80 T CA 1.578 63.317 62.100 -0.602 0.000 1.138 80 T CB 0.103 68.803 68.868 -0.279 0.000 1.014 80 T HN 1.632 nan 8.240 nan 0.000 0.544 81 G N 3.018 110.799 108.800 -1.698 0.000 2.184 81 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.264 81 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.264 81 G C 0.440 175.126 174.900 -0.357 0.000 0.975 81 G CA 1.051 45.673 45.100 -0.796 0.000 0.642 81 G HN 1.313 nan 8.290 nan 0.000 0.536 82 T N -2.812 111.558 114.554 -0.306 0.000 2.852 82 T HA 0.572 4.922 4.350 -0.002 0.000 0.281 82 T C 1.810 176.580 174.700 0.116 0.000 0.993 82 T CA 1.098 63.175 62.100 -0.039 0.000 0.933 82 T CB 0.972 69.841 68.868 0.000 0.000 1.187 82 T HN 0.781 nan 8.240 nan 0.000 0.559 83 T N -2.336 112.285 114.554 0.110 0.000 3.055 83 T HA 0.095 4.444 4.350 -0.002 0.000 0.265 83 T C 1.196 175.992 174.700 0.161 0.000 1.111 83 T CA 0.560 62.738 62.100 0.131 0.000 1.118 83 T CB -0.711 68.207 68.868 0.084 0.000 0.909 83 T HN 0.750 nan 8.240 nan 0.000 0.501 84 T N 2.465 117.128 114.554 0.182 0.000 2.908 84 T HA 0.203 4.552 4.350 -0.002 0.000 0.325 84 T C -0.110 174.745 174.700 0.259 0.000 1.092 84 T CA -0.100 62.122 62.100 0.203 0.000 1.125 84 T CB 0.104 69.106 68.868 0.223 0.000 1.016 84 T HN 0.220 nan 8.240 nan 0.000 0.550 85 R N 2.584 123.204 120.500 0.200 0.000 2.795 85 R HA 0.461 4.800 4.340 -0.002 0.000 0.275 85 R C -0.165 176.247 176.300 0.188 0.000 0.981 85 R CA -0.758 55.449 56.100 0.178 0.000 0.917 85 R CB 1.684 32.040 30.300 0.093 0.000 1.202 85 R HN 0.681 nan 8.270 nan 0.000 0.469 86 S N 0.149 115.970 115.700 0.202 0.000 2.584 86 S HA 0.181 4.650 4.470 -0.002 0.000 0.270 86 S C 0.039 174.701 174.600 0.103 0.000 1.346 86 S CA -0.620 57.686 58.200 0.177 0.000 1.018 86 S CB 1.072 64.392 63.200 0.200 0.000 0.899 86 S HN 0.367 nan 8.310 nan 0.000 0.542 87 V N 1.005 120.963 119.914 0.073 0.000 2.513 87 V HA 0.767 4.886 4.120 -0.002 0.000 0.299 87 V C -0.475 175.669 176.094 0.084 0.000 1.035 87 V CA -0.676 61.656 62.300 0.052 0.000 0.889 87 V CB 1.244 33.057 31.823 -0.016 0.000 0.988 87 V HN 0.999 nan 8.190 nan 0.000 0.440 88 A N 6.518 129.412 122.820 0.124 0.000 2.291 88 A HA 0.776 5.095 4.320 -0.002 0.000 0.311 88 A C -0.645 177.051 177.584 0.187 0.000 1.224 88 A CA -0.230 51.908 52.037 0.168 0.000 0.821 88 A CB 1.299 20.410 19.000 0.184 0.000 1.172 88 A HN 1.762 nan 8.150 nan 0.000 0.494 89 V N 0.625 120.633 119.914 0.156 0.000 2.715 89 V HA 0.756 4.875 4.120 -0.002 0.000 0.310 89 V C -0.142 176.099 176.094 0.244 0.000 1.054 89 V CA -1.071 61.309 62.300 0.132 0.000 0.928 89 V CB 1.641 33.416 31.823 -0.080 0.000 1.007 89 V HN 0.914 nan 8.190 nan 0.000 0.437 90 R N 4.519 125.180 120.500 0.269 0.000 2.207 90 R HA 0.605 4.944 4.340 -0.002 0.000 0.334 90 R C -0.002 176.478 176.300 0.301 0.000 1.013 90 R CA -0.654 55.612 56.100 0.278 0.000 0.858 90 R CB 1.050 31.493 30.300 0.237 0.000 1.094 90 R HN 0.994 nan 8.270 nan 0.000 0.457 91 I N 1.217 121.987 120.570 0.333 0.000 2.823 91 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 91 I C 0.785 177.071 176.117 0.283 0.000 1.091 91 I CA -0.608 60.884 61.300 0.320 0.000 1.365 91 I CB 1.287 39.470 38.000 0.305 0.000 1.427 91 I HN 0.672 nan 8.210 nan 0.000 0.583 92 K N 2.926 123.480 120.400 0.257 0.000 2.027 92 K HA 0.034 4.353 4.320 -0.002 0.000 0.215 92 K C 0.483 177.227 176.600 0.240 0.000 1.027 92 K CA 0.414 56.822 56.287 0.202 0.000 0.967 92 K CB -0.155 32.429 32.500 0.139 0.000 0.867 92 K HN 0.848 nan 8.250 nan 0.000 0.449 93 Q N -0.347 119.607 119.800 0.256 0.000 2.259 93 Q HA 0.317 4.656 4.340 -0.002 0.000 0.246 93 Q C 0.390 176.631 176.000 0.401 0.000 0.920 93 Q CA -0.002 55.983 55.803 0.304 0.000 0.895 93 Q CB 1.731 30.610 28.738 0.234 0.000 1.220 93 Q HN 0.424 nan 8.270 nan 0.000 0.439 94 A N 2.669 125.765 122.820 0.460 0.000 2.014 94 A HA 0.304 4.623 4.320 -0.002 0.000 0.218 94 A C 0.916 178.758 177.584 0.430 0.000 1.163 94 A CA 0.747 53.037 52.037 0.421 0.000 0.652 94 A CB -0.765 18.614 19.000 0.631 0.000 0.808 94 A HN 1.658 nan 8.150 nan 0.000 0.449 95 A N -0.628 122.385 122.820 0.321 0.000 2.202 95 A HA -0.109 4.210 4.320 -0.002 0.000 0.597 95 A C 0.016 177.470 177.584 -0.216 0.000 0.318 95 A CA 0.649 52.706 52.037 0.035 0.000 0.265 95 A CB -1.740 17.292 19.000 0.054 0.000 3.467 95 A HN 0.581 nan 8.150 nan 0.000 0.477 96 K N 0.748 120.781 120.400 -0.612 0.000 2.561 96 K HA 0.262 4.581 4.320 -0.002 0.000 0.280 96 K C 1.015 177.454 176.600 -0.269 0.000 0.975 96 K CA 1.379 57.303 56.287 -0.605 0.000 1.024 96 K CB 0.372 32.479 32.500 -0.655 0.000 0.883 96 K HN 1.292 nan 8.250 nan 0.000 0.496 97 G N -0.144 108.545 108.800 -0.186 0.000 2.866 97 G HA2 0.726 4.685 3.960 -0.002 0.000 0.289 97 G HA3 0.726 4.685 3.960 -0.002 0.000 0.289 97 G C -0.446 174.427 174.900 -0.044 0.000 1.396 97 G CA -0.289 44.769 45.100 -0.071 0.000 0.848 97 G HN 0.851 nan 8.290 nan 0.000 0.515 98 G N -1.961 106.839 108.800 -0.000 0.000 2.566 98 G HA2 0.387 4.346 3.960 -0.002 0.000 0.599 98 G HA3 0.387 4.346 3.960 -0.002 0.000 0.599 98 G C 1.064 175.926 174.900 -0.064 0.000 1.292 98 G CA 0.594 45.694 45.100 -0.001 0.000 0.922 98 G HN 1.949 nan 8.290 nan 0.000 0.514 99 A N -0.555 122.233 122.820 -0.053 0.000 2.076 99 A HA 0.082 4.401 4.320 -0.002 0.000 0.220 99 A C 2.230 179.759 177.584 -0.091 0.000 1.160 99 A CA 2.604 54.595 52.037 -0.076 0.000 0.653 99 A CB -0.186 18.822 19.000 0.013 0.000 0.801 99 A HN 1.000 nan 8.150 nan 0.000 0.455 100 R N -2.039 118.422 120.500 -0.066 0.000 2.435 100 R HA 0.295 4.634 4.340 -0.002 0.000 0.221 100 R C 0.425 176.670 176.300 -0.091 0.000 0.885 100 R CA 0.859 56.919 56.100 -0.066 0.000 1.018 100 R CB 0.527 30.813 30.300 -0.024 0.000 1.259 100 R HN 0.857 nan 8.270 nan 0.000 0.597 101 G N 2.996 111.737 108.800 -0.098 0.000 2.846 101 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 101 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 101 G C -0.810 173.991 174.900 -0.166 0.000 1.017 101 G CA 0.353 45.374 45.100 -0.132 0.000 1.188 101 G HN 0.476 nan 8.290 nan 0.000 0.518 102 Q N 0.399 120.090 119.800 -0.181 0.000 2.553 102 Q HA 0.668 5.007 4.340 -0.002 0.000 0.293 102 Q C -0.545 175.313 176.000 -0.236 0.000 1.038 102 Q CA -1.489 54.202 55.803 -0.186 0.000 0.777 102 Q CB 1.575 30.271 28.738 -0.070 0.000 1.487 102 Q HN 0.427 nan 8.270 nan 0.000 0.426 103 W N 0.620 121.879 121.300 -0.069 0.000 2.170 103 W HA 0.533 5.192 4.660 -0.002 0.000 0.336 103 W C 0.426 176.837 176.519 -0.179 0.000 1.283 103 W CA -0.289 56.994 57.345 -0.102 0.000 1.224 103 W CB 1.031 30.455 29.460 -0.059 0.000 1.132 103 W HN 0.721 nan 8.180 nan 0.000 0.571 104 A N 2.531 125.378 122.820 0.046 0.000 2.351 104 A HA 0.800 5.119 4.320 -0.002 0.000 0.257 104 A C 0.483 177.873 177.584 -0.324 0.000 1.087 104 A CA 0.548 52.495 52.037 -0.150 0.000 0.798 104 A CB 0.125 18.866 19.000 -0.431 0.000 1.033 104 A HN 1.317 nan 8.150 nan 0.000 0.488 105 G N -0.321 108.238 108.800 -0.402 0.000 2.423 105 G HA2 0.402 4.361 3.960 -0.002 0.000 0.684 105 G HA3 0.402 4.361 3.960 -0.002 0.000 0.684 105 G C -0.088 174.446 174.900 -0.610 0.000 1.309 105 G CA -0.144 44.369 45.100 -0.977 0.000 0.950 105 G HN 2.027 nan 8.290 nan 0.000 0.587 106 S N -0.008 115.380 115.700 -0.519 0.000 2.596 106 S HA 0.655 5.124 4.470 -0.002 0.000 0.260 106 S C 1.854 176.368 174.600 -0.143 0.000 1.336 106 S CA 0.999 59.104 58.200 -0.157 0.000 0.993 106 S CB 0.880 64.109 63.200 0.049 0.000 0.923 106 S HN 2.853 nan 8.310 nan 0.000 0.567 107 G N 1.290 110.068 108.800 -0.037 0.000 2.634 107 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.309 107 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.309 107 G C 0.885 175.769 174.900 -0.028 0.000 1.265 107 G CA 0.786 45.880 45.100 -0.009 0.000 0.998 107 G HN 1.959 nan 8.290 nan 0.000 0.551 108 A N 0.864 123.684 122.820 -0.001 0.000 2.252 108 A HA 0.594 4.913 4.320 -0.002 0.000 0.207 108 A C 2.023 179.619 177.584 0.020 0.000 1.194 108 A CA 1.674 53.725 52.037 0.023 0.000 0.809 108 A CB -1.130 17.905 19.000 0.059 0.000 0.814 108 A HN 2.881 nan 8.150 nan 0.000 0.482 109 G N -1.504 107.225 108.800 -0.119 0.000 2.795 109 G HA2 -0.045 3.915 3.960 -0.002 0.000 0.664 109 G HA3 -0.045 3.915 3.960 -0.002 0.000 0.664 109 G C -0.615 174.187 174.900 -0.164 0.000 1.381 109 G CA -0.493 44.459 45.100 -0.247 0.000 0.853 109 G HN 0.471 nan 8.290 nan 0.000 0.545 110 F N 1.206 121.143 119.950 -0.021 0.000 2.303 110 F HA 0.462 4.988 4.527 -0.001 0.000 0.368 110 F C 0.870 176.349 175.800 -0.536 0.000 1.105 110 F CA -1.099 56.795 58.000 -0.177 0.000 1.153 110 F CB 1.311 40.261 39.000 -0.084 0.000 1.362 110 F HN 0.699 nan 8.300 nan 0.000 0.511 111 E N 4.164 123.945 120.200 -0.699 0.000 2.417 111 E HA 0.093 4.442 4.350 -0.002 0.000 0.261 111 E C -0.373 175.679 176.600 -0.913 0.000 1.000 111 E CA -0.337 55.140 56.400 -1.538 0.000 0.919 111 E CB 0.550 29.754 29.700 -0.827 0.000 0.955 111 E HN 0.338 nan 8.360 nan 0.000 0.455 112 R N 3.164 123.009 120.500 -1.093 0.000 2.310 112 R HA 0.358 4.697 4.340 -0.002 0.000 0.324 112 R C -0.412 175.845 176.300 -0.072 0.000 0.955 112 R CA -0.641 55.290 56.100 -0.283 0.000 0.830 112 R CB 1.406 31.769 30.300 0.105 0.000 1.154 112 R HN 0.612 nan 8.270 nan 0.000 0.458 113 A N 3.177 125.965 122.820 -0.053 0.000 2.586 113 A HA -0.018 4.301 4.320 -0.002 0.000 0.231 113 A C 0.334 177.965 177.584 0.079 0.000 1.055 113 A CA 0.200 52.242 52.037 0.007 0.000 0.756 113 A CB 0.131 19.111 19.000 -0.034 0.000 0.988 113 A HN 0.675 nan 8.150 nan 0.000 0.509 114 E N 0.114 120.379 120.200 0.107 0.000 2.409 114 E HA 0.375 4.724 4.350 -0.002 0.000 0.257 114 E C 1.139 177.790 176.600 0.085 0.000 1.150 114 E CA 0.623 57.105 56.400 0.136 0.000 0.942 114 E CB 0.230 30.008 29.700 0.129 0.000 0.979 114 E HN 1.396 nan 8.360 nan 0.000 0.447 115 G N 1.019 109.889 108.800 0.117 0.000 2.225 115 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.267 115 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.267 115 G C 0.548 175.461 174.900 0.021 0.000 1.024 115 G CA 0.634 45.789 45.100 0.091 0.000 0.784 115 G HN 0.370 nan 8.290 nan 0.000 0.507 116 S N -1.266 114.394 115.700 -0.066 0.000 2.559 116 S HA 0.454 4.923 4.470 -0.002 0.000 0.226 116 S C -0.094 174.117 174.600 -0.649 0.000 1.000 116 S CA 0.015 57.990 58.200 -0.374 0.000 0.948 116 S CB 0.394 63.268 63.200 -0.543 0.000 0.870 116 S HN 0.517 nan 8.310 nan 0.000 0.497 117 Y N 0.215 120.601 120.300 0.142 0.000 2.524 117 Y HA 0.622 5.171 4.550 -0.002 0.000 0.347 117 Y C -0.447 175.571 175.900 0.197 0.000 1.005 117 Y CA -1.193 57.005 58.100 0.162 0.000 1.025 117 Y CB 1.091 39.736 38.460 0.309 0.000 1.275 117 Y HN -0.075 nan 8.280 nan 0.000 0.460 118 I N 2.599 123.338 120.570 0.282 0.000 2.509 118 I HA 0.387 4.557 4.170 -0.002 0.000 0.293 118 I C -1.224 175.066 176.117 0.288 0.000 1.020 118 I CA -0.867 60.600 61.300 0.277 0.000 1.088 118 I CB 1.636 39.734 38.000 0.163 0.000 1.267 118 I HN 0.536 nan 8.210 nan 0.000 0.430 119 Y N 5.714 126.153 120.300 0.232 0.000 2.420 119 Y HA 0.633 5.183 4.550 -0.001 0.000 0.334 119 Y C -0.192 175.793 175.900 0.141 0.000 1.094 119 Y CA -0.754 57.476 58.100 0.217 0.000 1.126 119 Y CB 2.174 40.731 38.460 0.163 0.000 1.217 119 Y HN 0.402 nan 8.280 nan 0.000 0.462 120 I N 2.655 123.393 120.570 0.280 0.000 2.478 120 I HA 0.822 4.991 4.170 -0.002 0.000 0.287 120 I C -1.307 174.930 176.117 0.201 0.000 1.042 120 I CA -0.187 61.229 61.300 0.194 0.000 1.067 120 I CB 0.738 38.815 38.000 0.127 0.000 1.233 120 I HN 0.689 nan 8.210 nan 0.000 0.431 121 A N 6.964 129.877 122.820 0.156 0.000 2.609 121 A HA 0.864 5.183 4.320 -0.002 0.000 0.291 121 A C -3.033 174.554 177.584 0.004 0.000 1.096 121 A CA -1.467 50.635 52.037 0.108 0.000 0.684 121 A CB 1.406 20.470 19.000 0.106 0.000 1.282 121 A HN 0.412 nan 8.150 nan 0.000 0.412 122 P HA 0.079 nan 4.420 nan 0.000 0.267 122 P C -0.357 176.833 177.300 -0.183 0.000 1.200 122 P CA 0.049 62.834 63.100 -0.526 0.000 0.772 122 P CB 0.384 31.421 31.700 -1.106 0.000 0.855 123 N N 2.715 121.371 118.700 -0.074 0.000 3.091 123 N HA -0.028 4.711 4.740 -0.002 0.000 0.301 123 N C 0.286 175.781 175.510 -0.024 0.000 1.325 123 N CA -0.018 53.014 53.050 -0.030 0.000 1.143 123 N CB -1.030 37.463 38.487 0.009 0.000 1.450 123 N HN 0.273 nan 8.380 nan 0.000 0.542 124 N N -0.755 117.917 118.700 -0.046 0.000 2.184 124 N HA 0.171 4.910 4.740 -0.002 0.000 0.206 124 N C 1.005 176.547 175.510 0.053 0.000 1.151 124 N CA 0.530 53.581 53.050 0.001 0.000 0.878 124 N CB 0.318 38.796 38.487 -0.014 0.000 1.014 124 N HN 0.161 nan 8.380 nan 0.000 0.512 125 G N 0.077 108.902 108.800 0.041 0.000 2.227 125 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.168 125 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.168 125 G C 0.554 175.529 174.900 0.125 0.000 1.006 125 G CA 0.149 45.298 45.100 0.082 0.000 0.684 125 G HN 0.232 nan 8.290 nan 0.000 0.489 126 L N 1.048 122.327 121.223 0.093 0.000 2.081 126 L HA 0.153 4.492 4.340 -0.002 0.000 0.212 126 L C 2.194 179.091 176.870 0.045 0.000 1.080 126 L CA 2.227 57.132 54.840 0.108 0.000 0.754 126 L CB -0.490 41.608 42.059 0.064 0.000 0.893 126 L HN 0.434 nan 8.230 nan 0.000 0.433 127 L N -1.345 119.844 121.223 -0.056 0.000 2.629 127 L HA 0.027 4.366 4.340 -0.002 0.000 0.230 127 L C 1.850 178.584 176.870 -0.226 0.000 1.151 127 L CA -0.003 54.740 54.840 -0.162 0.000 0.924 127 L CB -0.902 41.037 42.059 -0.199 0.000 1.137 127 L HN 0.156 nan 8.230 nan 0.000 0.457 128 T N -0.136 114.246 114.554 -0.285 0.000 2.607 128 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 128 T C 2.103 176.592 174.700 -0.353 0.000 1.049 128 T CA 2.442 64.254 62.100 -0.480 0.000 1.162 128 T CB -0.257 67.898 68.868 -1.188 0.000 0.863 128 T HN 0.587 nan 8.240 nan 0.000 0.424 129 T N 0.851 115.236 114.554 -0.282 0.000 2.821 129 T HA -0.051 4.298 4.350 -0.002 0.000 0.267 129 T C 2.056 176.669 174.700 -0.147 0.000 1.046 129 T CA 1.057 63.057 62.100 -0.165 0.000 1.139 129 T CB -0.955 67.885 68.868 -0.046 0.000 0.871 129 T HN 0.189 nan 8.240 nan 0.000 0.454 130 V N 2.275 122.096 119.914 -0.154 0.000 2.231 130 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 130 V C 2.850 178.902 176.094 -0.069 0.000 1.054 130 V CA 2.026 64.249 62.300 -0.129 0.000 1.015 130 V CB -0.937 30.586 31.823 -0.499 0.000 0.638 130 V HN 0.472 nan 8.190 nan 0.000 0.444 131 L N -0.609 120.540 121.223 -0.123 0.000 2.127 131 L HA -0.215 4.124 4.340 -0.002 0.000 0.211 131 L C 2.587 179.463 176.870 0.010 0.000 1.089 131 L CA 1.705 56.533 54.840 -0.021 0.000 0.757 131 L CB -0.573 41.433 42.059 -0.089 0.000 0.899 131 L HN 0.443 nan 8.230 nan 0.000 0.434 132 E N -0.199 119.954 120.200 -0.078 0.000 2.076 132 E HA -0.185 4.164 4.350 -0.002 0.000 0.190 132 E C 1.990 178.521 176.600 -0.115 0.000 0.979 132 E CA 0.826 57.173 56.400 -0.088 0.000 0.807 132 E CB 0.202 29.828 29.700 -0.124 0.000 0.761 132 E HN 0.453 nan 8.360 nan 0.000 0.454 133 E N -0.888 119.198 120.200 -0.191 0.000 2.250 133 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 133 E C 1.463 177.846 176.600 -0.360 0.000 0.986 133 E CA 0.479 56.688 56.400 -0.319 0.000 0.849 133 E CB 0.344 29.768 29.700 -0.461 0.000 0.797 133 E HN 0.288 nan 8.360 nan 0.000 0.482 134 H N -1.213 117.855 119.070 -0.003 0.000 2.885 134 H HA 0.236 4.791 4.556 -0.001 0.000 0.260 134 H C 1.047 176.421 175.328 0.077 0.000 0.985 134 H CA 0.678 56.755 56.048 0.048 0.000 1.210 134 H CB 0.925 30.733 29.762 0.076 0.000 1.466 134 H HN 0.177 nan 8.280 nan 0.000 0.493 135 G N 1.392 110.293 108.800 0.169 0.000 2.894 135 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.247 135 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.247 135 G C -0.712 174.360 174.900 0.286 0.000 1.442 135 G CA 0.049 45.245 45.100 0.162 0.000 0.897 135 G HN 0.575 nan 8.290 nan 0.000 0.550 136 Y N -3.306 117.023 120.300 0.048 0.000 2.609 136 Y HA 0.737 5.287 4.550 -0.001 0.000 0.336 136 Y C 0.580 176.506 175.900 0.045 0.000 1.129 136 Y CA -1.250 56.885 58.100 0.059 0.000 1.040 136 Y CB 0.894 39.377 38.460 0.039 0.000 1.310 136 Y HN 0.453 nan 8.280 nan 0.000 0.460 137 L N 0.904 122.223 121.223 0.160 0.000 2.357 137 L HA 0.290 4.629 4.340 -0.002 0.000 0.211 137 L C -0.259 176.666 176.870 0.092 0.000 1.075 137 L CA 0.648 55.527 54.840 0.064 0.000 0.830 137 L CB 0.239 42.360 42.059 0.103 0.000 0.996 137 L HN 0.856 nan 8.230 nan 0.000 0.467 138 E N -0.765 119.581 120.200 0.244 0.000 2.380 138 E HA 0.677 5.026 4.350 -0.002 0.000 0.281 138 E C -1.432 175.207 176.600 0.064 0.000 0.999 138 E CA -0.897 55.574 56.400 0.119 0.000 0.800 138 E CB 1.955 31.755 29.700 0.167 0.000 1.228 138 E HN -0.079 nan 8.360 nan 0.000 0.436 139 A N 1.982 124.601 122.820 -0.335 0.000 2.427 139 A HA 0.732 5.051 4.320 -0.002 0.000 0.298 139 A C -1.959 175.274 177.584 -0.585 0.000 1.036 139 A CA -0.630 51.227 52.037 -0.300 0.000 0.701 139 A CB 0.931 19.800 19.000 -0.219 0.000 1.250 139 A HN 0.534 nan 8.150 nan 0.000 0.412 140 Y N 0.096 120.417 120.300 0.036 0.000 2.504 140 Y HA 0.434 4.983 4.550 -0.001 0.000 0.344 140 Y C 0.184 176.100 175.900 0.026 0.000 1.023 140 Y CA -0.633 57.490 58.100 0.039 0.000 1.020 140 Y CB 1.927 40.422 38.460 0.057 0.000 1.282 140 Y HN 0.768 nan 8.280 nan 0.000 0.454 141 E N 1.828 122.135 120.200 0.178 0.000 2.324 141 E HA 0.232 4.581 4.350 -0.002 0.000 0.271 141 E C -0.898 175.768 176.600 0.111 0.000 1.028 141 E CA -0.230 56.238 56.400 0.112 0.000 0.890 141 E CB 0.781 30.529 29.700 0.081 0.000 1.004 141 E HN 0.467 nan 8.360 nan 0.000 0.431 142 V N 5.681 125.643 119.914 0.080 0.000 2.229 142 V HA 0.006 4.125 4.120 -0.002 0.000 0.245 142 V C 1.226 177.316 176.094 -0.006 0.000 1.243 142 V CA 0.645 62.965 62.300 0.033 0.000 1.176 142 V CB -0.110 31.729 31.823 0.027 0.000 1.323 142 V HN 0.823 nan 8.190 nan 0.000 0.499 143 T N -1.133 113.417 114.554 -0.007 0.000 3.003 143 T HA 0.097 4.446 4.350 -0.002 0.000 0.261 143 T C 0.963 175.631 174.700 -0.053 0.000 1.003 143 T CA 0.402 62.487 62.100 -0.025 0.000 0.917 143 T CB 0.400 69.272 68.868 0.006 0.000 1.084 143 T HN 0.510 nan 8.240 nan 0.000 0.522 144 S N 3.560 119.219 115.700 -0.068 0.000 2.533 144 S HA 0.241 4.710 4.470 -0.002 0.000 0.282 144 S C -1.392 173.124 174.600 -0.141 0.000 1.304 144 S CA -1.146 57.007 58.200 -0.077 0.000 1.063 144 S CB 0.959 64.129 63.200 -0.049 0.000 0.881 144 S HN 0.163 nan 8.310 nan 0.000 0.493 145 P HA 0.046 nan 4.420 nan 0.000 0.242 145 P C 0.274 177.471 177.300 -0.171 0.000 1.197 145 P CA 0.590 63.617 63.100 -0.121 0.000 0.765 145 P CB -0.011 31.648 31.700 -0.068 0.000 0.936 146 K N -0.030 120.235 120.400 -0.226 0.000 2.426 146 K HA 0.084 4.403 4.320 -0.002 0.000 0.193 146 K C 1.424 177.561 176.600 -0.771 0.000 1.028 146 K CA 0.784 56.882 56.287 -0.315 0.000 1.047 146 K CB 0.340 32.773 32.500 -0.112 0.000 0.821 146 K HN 0.152 nan 8.250 nan 0.000 0.513 147 V N -2.287 117.162 119.914 -0.775 0.000 3.380 147 V HA 0.298 4.417 4.120 -0.002 0.000 0.277 147 V C 0.172 175.974 176.094 -0.486 0.000 1.590 147 V CA -0.638 61.039 62.300 -1.039 0.000 1.019 147 V CB -0.185 31.076 31.823 -0.936 0.000 0.828 147 V HN 0.118 nan 8.190 nan 0.000 0.427 148 I N -2.157 118.214 120.570 -0.332 0.000 2.892 148 I HA 0.828 4.997 4.170 -0.002 0.000 0.306 148 I C -3.002 173.010 176.117 -0.175 0.000 1.078 148 I CA -2.697 58.470 61.300 -0.222 0.000 1.032 148 I CB 2.046 39.919 38.000 -0.213 0.000 1.229 148 I HN -0.174 nan 8.210 nan 0.000 0.435 149 P HA 0.156 nan 4.420 nan 0.000 0.269 149 P C -0.168 177.079 177.300 -0.089 0.000 1.215 149 P CA 0.046 63.085 63.100 -0.101 0.000 0.780 149 P CB 0.633 32.281 31.700 -0.087 0.000 0.898 150 E N 0.166 120.330 120.200 -0.060 0.000 2.208 150 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 150 E C 0.251 176.836 176.600 -0.026 0.000 0.988 150 E CA 0.970 57.345 56.400 -0.042 0.000 0.828 150 E CB 0.083 29.765 29.700 -0.030 0.000 0.763 150 E HN 0.506 nan 8.360 nan 0.000 0.478 151 Q N 0.949 120.738 119.800 -0.020 0.000 2.907 151 Q HA 0.244 4.583 4.340 -0.002 0.000 0.262 151 Q C -2.496 173.510 176.000 0.010 0.000 0.997 151 Q CA -1.780 54.025 55.803 0.003 0.000 0.797 151 Q CB 1.434 30.177 28.738 0.010 0.000 1.228 151 Q HN 0.027 nan 8.270 nan 0.000 0.466 152 P HA -0.047 nan 4.420 nan 0.000 0.269 152 P C -0.281 177.090 177.300 0.119 0.000 1.209 152 P CA -0.247 62.860 63.100 0.011 0.000 0.776 152 P CB 0.655 32.305 31.700 -0.084 0.000 0.876 153 E N 4.763 125.042 120.200 0.132 0.000 2.328 153 E HA 0.021 4.370 4.350 -0.002 0.000 0.265 153 E C -1.616 175.121 176.600 0.228 0.000 1.057 153 E CA -1.550 54.951 56.400 0.167 0.000 0.916 153 E CB -0.206 29.614 29.700 0.199 0.000 0.993 153 E HN 0.271 nan 8.360 nan 0.000 0.446 154 P HA -0.246 nan 4.420 nan 0.000 0.217 154 P C 0.897 178.167 177.300 -0.050 0.000 1.158 154 P CA 2.395 65.518 63.100 0.038 0.000 0.887 154 P CB 0.067 31.771 31.700 0.007 0.000 0.792 155 T N -6.141 108.434 114.554 0.035 0.000 3.067 155 T HA 0.045 4.394 4.350 -0.002 0.000 0.257 155 T C 0.712 175.481 174.700 0.115 0.000 1.105 155 T CA 0.232 62.339 62.100 0.011 0.000 1.104 155 T CB -0.510 68.354 68.868 -0.007 0.000 0.925 155 T HN -0.131 nan 8.240 nan 0.000 0.498 156 F N 1.847 121.840 119.950 0.073 0.000 2.848 156 F HA 0.478 5.004 4.527 -0.002 0.000 0.321 156 F C 0.139 176.033 175.800 0.157 0.000 1.281 156 F CA -2.967 55.098 58.000 0.108 0.000 1.209 156 F CB -0.440 38.613 39.000 0.089 0.000 1.152 156 F HN 0.003 nan 8.300 nan 0.000 0.521 157 Y N -0.387 119.940 120.300 0.046 0.000 2.403 157 Y HA -0.173 4.376 4.550 -0.002 0.000 0.291 157 Y C 2.543 178.348 175.900 -0.157 0.000 1.143 157 Y CA 0.954 58.881 58.100 -0.288 0.000 1.257 157 Y CB -0.863 37.062 38.460 -0.890 0.000 0.984 157 Y HN 0.130 nan 8.280 nan 0.000 0.550 158 S N -0.585 115.333 115.700 0.364 0.000 2.382 158 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 158 S C 2.223 176.950 174.600 0.211 0.000 1.027 158 S CA 1.331 59.818 58.200 0.478 0.000 0.991 158 S CB -0.092 63.480 63.200 0.621 0.000 0.823 158 S HN 0.462 nan 8.310 nan 0.000 0.469 159 R N 0.914 121.323 120.500 -0.152 0.000 2.062 159 R HA -0.010 4.329 4.340 -0.002 0.000 0.226 159 R C 1.940 178.078 176.300 -0.269 0.000 1.125 159 R CA 1.172 56.981 56.100 -0.485 0.000 0.966 159 R CB -0.079 29.390 30.300 -1.386 0.000 0.861 159 R HN 0.325 nan 8.270 nan 0.000 0.433 160 E N 0.143 120.210 120.200 -0.222 0.000 2.076 160 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 160 E C 1.555 178.019 176.600 -0.226 0.000 0.979 160 E CA 0.848 57.120 56.400 -0.213 0.000 0.807 160 E CB 0.137 29.710 29.700 -0.212 0.000 0.761 160 E HN 0.361 nan 8.360 nan 0.000 0.454 161 M N 0.374 119.837 119.600 -0.228 0.000 2.404 161 M HA 0.161 4.641 4.480 -0.002 0.000 0.271 161 M C 1.272 177.612 176.300 0.067 0.000 1.128 161 M CA 0.045 55.256 55.300 -0.148 0.000 0.982 161 M CB 0.755 33.211 32.600 -0.241 0.000 1.445 161 M HN -0.094 nan 8.290 nan 0.000 0.495 162 V N -1.155 118.801 119.914 0.071 0.000 3.889 162 V HA 0.300 4.419 4.120 -0.002 0.000 0.184 162 V C 2.200 178.289 176.094 -0.008 0.000 1.311 162 V CA 0.880 63.252 62.300 0.119 0.000 1.277 162 V CB -0.863 31.126 31.823 0.277 0.000 1.364 162 V HN 0.263 nan 8.190 nan 0.000 0.567 163 A N 0.672 123.444 122.820 -0.079 0.000 1.849 163 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 163 A C 2.090 179.548 177.584 -0.210 0.000 1.202 163 A CA 2.601 54.474 52.037 -0.273 0.000 0.629 163 A CB -0.783 18.018 19.000 -0.332 0.000 0.834 163 A HN 0.469 nan 8.150 nan 0.000 0.447 164 I N 0.507 120.984 120.570 -0.156 0.000 2.068 164 I HA -0.224 3.945 4.170 -0.002 0.000 0.238 164 I C -0.463 175.661 176.117 0.012 0.000 1.046 164 I CA 2.390 63.636 61.300 -0.090 0.000 1.306 164 I CB -0.881 37.074 38.000 -0.075 0.000 1.023 164 I HN 0.316 nan 8.210 nan 0.000 0.399 165 P HA -0.090 nan 4.420 nan 0.000 0.229 165 P C 1.552 178.844 177.300 -0.013 0.000 1.160 165 P CA 1.557 64.657 63.100 0.000 0.000 0.777 165 P CB -0.207 31.434 31.700 -0.098 0.000 0.814 166 S N 0.205 115.871 115.700 -0.057 0.000 2.399 166 S HA -0.090 4.380 4.470 -0.002 0.000 0.231 166 S C 2.158 176.688 174.600 -0.116 0.000 1.022 166 S CA 1.098 59.248 58.200 -0.083 0.000 0.983 166 S CB -1.252 61.870 63.200 -0.131 0.000 0.803 166 S HN 0.135 nan 8.310 nan 0.000 0.480 167 A N 1.710 124.437 122.820 -0.156 0.000 1.929 167 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 167 A C 2.129 179.586 177.584 -0.213 0.000 1.176 167 A CA 1.154 53.056 52.037 -0.225 0.000 0.628 167 A CB -0.994 17.826 19.000 -0.300 0.000 0.816 167 A HN 0.727 nan 8.150 nan 0.000 0.444 168 H N -0.360 118.626 119.070 -0.140 0.000 2.423 168 H HA 0.010 4.565 4.556 -0.001 0.000 0.297 168 H C 1.965 177.291 175.328 -0.004 0.000 1.075 168 H CA 1.496 57.479 56.048 -0.109 0.000 1.342 168 H CB -0.059 29.517 29.762 -0.310 0.000 1.395 168 H HN 0.402 nan 8.280 nan 0.000 0.530 169 L N 0.111 121.382 121.223 0.080 0.000 2.072 169 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 169 L C 2.942 179.825 176.870 0.022 0.000 1.079 169 L CA 0.740 55.628 54.840 0.081 0.000 0.752 169 L CB -0.414 41.674 42.059 0.048 0.000 0.906 169 L HN 0.173 nan 8.230 nan 0.000 0.436 170 A N 0.246 123.041 122.820 -0.042 0.000 1.940 170 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 170 A C 2.245 179.799 177.584 -0.049 0.000 1.176 170 A CA 1.752 53.745 52.037 -0.074 0.000 0.631 170 A CB -0.612 18.312 19.000 -0.126 0.000 0.814 170 A HN 0.392 nan 8.150 nan 0.000 0.446 171 A N -1.838 120.960 122.820 -0.036 0.000 2.276 171 A HA 0.430 4.749 4.320 -0.002 0.000 0.212 171 A C 1.626 179.229 177.584 0.031 0.000 1.230 171 A CA 1.087 53.112 52.037 -0.020 0.000 0.844 171 A CB -1.050 17.917 19.000 -0.054 0.000 0.860 171 A HN 1.916 nan 8.150 nan 0.000 0.486 172 G N -1.617 107.212 108.800 0.047 0.000 2.141 172 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.231 172 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.231 172 G C 0.043 174.983 174.900 0.067 0.000 0.984 172 G CA 0.006 45.128 45.100 0.037 0.000 0.660 172 G HN 0.685 nan 8.290 nan 0.000 0.525 173 F N 2.716 122.663 119.950 -0.005 0.000 2.541 173 F HA 0.496 5.022 4.527 -0.002 0.000 0.378 173 F C -1.412 174.368 175.800 -0.034 0.000 1.068 173 F CA -1.680 56.318 58.000 -0.002 0.000 1.199 173 F CB 0.746 39.773 39.000 0.043 0.000 1.091 173 F HN -0.015 nan 8.300 nan 0.000 0.555 174 P HA -0.063 nan 4.420 nan 0.000 0.267 174 P C 0.580 177.825 177.300 -0.092 0.000 1.209 174 P CA -0.061 62.913 63.100 -0.211 0.000 0.763 174 P CB 0.767 32.273 31.700 -0.323 0.000 0.816 175 L N 4.466 125.656 121.223 -0.054 0.000 1.997 175 L HA -0.258 4.081 4.340 -0.002 0.000 0.216 175 L C 1.826 178.452 176.870 -0.407 0.000 1.074 175 L CA 2.704 57.495 54.840 -0.081 0.000 0.763 175 L CB -1.552 40.504 42.059 -0.004 0.000 0.890 175 L HN 0.392 nan 8.230 nan 0.000 0.434 176 S N -1.851 113.482 115.700 -0.612 0.000 2.603 176 S HA -0.043 4.426 4.470 -0.002 0.000 0.229 176 S C 1.442 175.750 174.600 -0.488 0.000 0.972 176 S CA 0.732 58.298 58.200 -1.055 0.000 0.935 176 S CB -0.654 62.241 63.200 -0.508 0.000 0.769 176 S HN 0.687 nan 8.310 nan 0.000 0.536 177 E N 0.864 120.924 120.200 -0.234 0.000 2.474 177 E HA 0.053 4.402 4.350 -0.002 0.000 0.195 177 E C 1.846 178.545 176.600 0.166 0.000 1.039 177 E CA 0.526 56.912 56.400 -0.024 0.000 0.881 177 E CB 0.489 30.110 29.700 -0.132 0.000 0.970 177 E HN 0.628 nan 8.360 nan 0.000 0.486 178 V N -1.909 118.060 119.914 0.091 0.000 2.809 178 V HA 0.189 4.308 4.120 -0.002 0.000 0.256 178 V C 0.859 176.974 176.094 0.034 0.000 1.080 178 V CA 1.100 63.428 62.300 0.047 0.000 1.102 178 V CB -0.194 31.637 31.823 0.014 0.000 0.705 178 V HN 0.156 nan 8.190 nan 0.000 0.475 179 G N 0.418 109.253 108.800 0.059 0.000 2.337 179 G HA2 0.308 4.267 3.960 -0.002 0.000 0.298 179 G HA3 0.308 4.267 3.960 -0.002 0.000 0.298 179 G C -0.534 174.476 174.900 0.182 0.000 1.335 179 G CA -0.712 44.445 45.100 0.094 0.000 0.875 179 G HN 0.817 nan 8.290 nan 0.000 0.579 180 R N 0.170 120.765 120.500 0.157 0.000 2.811 180 R HA 0.373 4.712 4.340 -0.002 0.000 0.265 180 R C -2.247 174.206 176.300 0.255 0.000 1.026 180 R CA -0.508 55.700 56.100 0.180 0.000 1.142 180 R CB -0.061 30.300 30.300 0.101 0.000 1.027 180 R HN 0.341 nan 8.270 nan 0.000 0.465 181 P HA 0.056 nan 4.420 nan 0.000 0.271 181 P C -0.623 176.644 177.300 -0.054 0.000 1.218 181 P CA -0.042 63.037 63.100 -0.036 0.000 0.780 181 P CB 0.654 32.321 31.700 -0.055 0.000 0.901 182 L N 2.131 123.276 121.223 -0.130 0.000 2.282 182 L HA 0.359 4.698 4.340 -0.002 0.000 0.288 182 L C 1.013 177.832 176.870 -0.084 0.000 1.033 182 L CA -0.726 54.057 54.840 -0.095 0.000 0.807 182 L CB 0.984 42.983 42.059 -0.100 0.000 1.209 182 L HN 0.354 nan 8.230 nan 0.000 0.423 183 E N 0.976 121.125 120.200 -0.084 0.000 2.408 183 E HA -0.081 4.268 4.350 -0.002 0.000 0.259 183 E C 0.312 176.877 176.600 -0.059 0.000 1.110 183 E CA 0.027 56.402 56.400 -0.042 0.000 0.929 183 E CB 1.040 30.743 29.700 0.004 0.000 0.971 183 E HN 0.550 nan 8.360 nan 0.000 0.438 184 D N 0.561 120.991 120.400 0.051 0.000 2.092 184 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 184 D C 1.727 178.041 176.300 0.023 0.000 0.994 184 D CA 1.570 55.627 54.000 0.095 0.000 0.828 184 D CB 0.033 40.919 40.800 0.144 0.000 0.963 184 D HN 0.664 nan 8.370 nan 0.000 0.450 185 H N 0.089 119.174 119.070 0.026 0.000 2.518 185 H HA -0.059 4.496 4.556 -0.001 0.000 0.294 185 H C 1.208 176.541 175.328 0.008 0.000 1.083 185 H CA 1.263 57.319 56.048 0.013 0.000 1.264 185 H CB -0.206 29.562 29.762 0.011 0.000 1.370 185 H HN 0.381 nan 8.280 nan 0.000 0.560 186 E N 0.667 120.583 120.200 -0.474 0.000 2.442 186 E HA 0.177 4.526 4.350 -0.002 0.000 0.195 186 E C 0.253 176.764 176.600 -0.147 0.000 1.030 186 E CA -0.145 56.058 56.400 -0.329 0.000 0.869 186 E CB 0.387 29.879 29.700 -0.348 0.000 0.857 186 E HN 0.481 nan 8.360 nan 0.000 0.505 187 I N 2.250 122.745 120.570 -0.125 0.000 2.308 187 I HA 0.034 4.203 4.170 -0.002 0.000 0.293 187 I C -0.051 176.019 176.117 -0.079 0.000 1.078 187 I CA -0.522 60.711 61.300 -0.112 0.000 1.292 187 I CB 0.833 38.733 38.000 -0.166 0.000 1.423 187 I HN -0.230 nan 8.210 nan 0.000 0.493 188 V N 6.828 126.708 119.914 -0.057 0.000 2.673 188 V HA 0.095 4.214 4.120 -0.002 0.000 0.303 188 V C 0.496 176.558 176.094 -0.053 0.000 1.046 188 V CA 0.085 62.368 62.300 -0.028 0.000 1.126 188 V CB 0.657 32.481 31.823 0.001 0.000 0.934 188 V HN 0.626 nan 8.190 nan 0.000 0.487 189 R N 2.850 123.323 120.500 -0.044 0.000 2.740 189 R HA 0.672 5.011 4.340 -0.002 0.000 0.282 189 R C -0.656 175.633 176.300 -0.019 0.000 0.969 189 R CA -0.540 55.494 56.100 -0.110 0.000 0.918 189 R CB 1.613 31.847 30.300 -0.111 0.000 1.175 189 R HN 0.619 nan 8.270 nan 0.000 0.464 190 F N -0.298 119.641 119.950 -0.017 0.000 2.497 190 F HA 0.616 5.142 4.527 -0.002 0.000 0.331 190 F C -0.363 175.430 175.800 -0.012 0.000 1.060 190 F CA -1.293 56.700 58.000 -0.012 0.000 0.989 190 F CB 0.859 39.850 39.000 -0.014 0.000 1.245 190 F HN 0.190 nan 8.300 nan 0.000 0.486 191 N N 1.922 120.855 118.700 0.389 0.000 2.414 191 N HA 0.251 4.990 4.740 -0.002 0.000 0.256 191 N C -0.552 175.165 175.510 0.345 0.000 1.029 191 N CA -0.404 52.791 53.050 0.242 0.000 0.948 191 N CB 0.907 39.471 38.487 0.129 0.000 1.102 191 N HN 0.523 nan 8.380 nan 0.000 0.496 192 R N 2.461 123.114 120.500 0.255 0.000 2.522 192 R HA 0.111 4.450 4.340 -0.002 0.000 0.284 192 R C -1.767 174.605 176.300 0.121 0.000 1.032 192 R CA -0.892 55.346 56.100 0.231 0.000 1.049 192 R CB 0.119 30.498 30.300 0.131 0.000 0.956 192 R HN 0.395 nan 8.270 nan 0.000 0.422 193 P HA 0.057 nan 4.420 nan 0.000 0.271 193 P C -1.032 176.295 177.300 0.044 0.000 1.226 193 P CA -0.101 63.025 63.100 0.045 0.000 0.765 193 P CB 1.089 32.800 31.700 0.018 0.000 0.835 194 A N 3.784 126.626 122.820 0.036 0.000 2.316 194 A HA 0.427 4.746 4.320 -0.002 0.000 0.284 194 A C -0.043 177.559 177.584 0.030 0.000 1.115 194 A CA -0.639 51.417 52.037 0.033 0.000 0.812 194 A CB 0.678 19.693 19.000 0.024 0.000 1.064 194 A HN 0.399 nan 8.150 nan 0.000 0.489 195 V N 2.649 122.583 119.914 0.033 0.000 2.406 195 V HA 0.225 4.344 4.120 -0.002 0.000 0.272 195 V C 0.052 176.157 176.094 0.018 0.000 1.043 195 V CA -0.169 62.149 62.300 0.031 0.000 0.915 195 V CB 0.750 32.598 31.823 0.043 0.000 0.988 195 V HN 0.920 nan 8.190 nan 0.000 0.466 196 E N 3.989 124.197 120.200 0.014 0.000 2.133 196 E HA 0.317 4.666 4.350 -0.002 0.000 0.274 196 E C -0.643 175.960 176.600 0.004 0.000 0.930 196 E CA -0.514 55.891 56.400 0.008 0.000 0.770 196 E CB 1.714 31.419 29.700 0.008 0.000 1.104 196 E HN 0.613 nan 8.360 nan 0.000 0.403 197 Q N 2.508 122.308 119.800 0.000 0.000 3.159 197 Q HA 0.016 4.355 4.340 -0.002 0.000 0.280 197 Q C -0.743 175.256 176.000 -0.002 0.000 1.403 197 Q CA -0.172 55.629 55.803 -0.003 0.000 0.957 197 Q CB -0.455 28.279 28.738 -0.007 0.000 1.729 197 Q HN 0.398 nan 8.270 nan 0.000 0.551 198 D N 0.430 120.830 120.400 -0.000 0.000 2.352 198 D HA 0.369 5.008 4.640 -0.002 0.000 0.245 198 D C 0.898 177.197 176.300 -0.001 0.000 1.224 198 D CA 0.446 54.446 54.000 -0.000 0.000 0.879 198 D CB 0.495 41.296 40.800 0.002 0.000 1.057 198 D HN 0.428 nan 8.370 nan 0.000 0.491 199 G N 3.588 112.386 108.800 -0.003 0.000 2.525 199 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.248 199 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.248 199 G C 0.704 175.601 174.900 -0.006 0.000 1.238 199 G CA 0.045 45.143 45.100 -0.004 0.000 0.926 199 G HN 0.484 nan 8.290 nan 0.000 0.574 200 E N 0.826 121.022 120.200 -0.006 0.000 2.274 200 E HA 0.263 4.612 4.350 -0.002 0.000 0.194 200 E C 1.941 178.536 176.600 -0.009 0.000 0.996 200 E CA 1.066 57.460 56.400 -0.009 0.000 0.840 200 E CB -0.463 29.232 29.700 -0.008 0.000 0.772 200 E HN 1.007 nan 8.360 nan 0.000 0.491 201 A N 0.654 123.471 122.820 -0.005 0.000 2.386 201 A HA 0.367 4.686 4.320 -0.002 0.000 0.246 201 A C -0.122 177.459 177.584 -0.004 0.000 1.089 201 A CA -0.044 51.991 52.037 -0.003 0.000 0.790 201 A CB 0.282 19.283 19.000 0.001 0.000 1.042 201 A HN 0.166 nan 8.150 nan 0.000 0.497 202 L N 1.445 122.666 121.223 -0.003 0.000 2.372 202 L HA 0.362 4.701 4.340 -0.002 0.000 0.274 202 L C -0.836 176.038 176.870 0.006 0.000 0.988 202 L CA -0.613 54.226 54.840 -0.000 0.000 0.833 202 L CB 1.898 43.953 42.059 -0.006 0.000 1.236 202 L HN 0.435 nan 8.230 nan 0.000 0.410 203 V N 2.763 122.683 119.914 0.010 0.000 2.498 203 V HA 0.770 4.889 4.120 -0.002 0.000 0.279 203 V C 0.658 176.763 176.094 0.018 0.000 1.048 203 V CA 0.089 62.397 62.300 0.013 0.000 0.967 203 V CB 0.941 32.772 31.823 0.012 0.000 0.988 203 V HN 0.928 nan 8.190 nan 0.000 0.473 204 G N 3.137 111.950 108.800 0.020 0.000 3.039 204 G HA2 0.673 4.632 3.960 -0.002 0.000 0.202 204 G HA3 0.673 4.632 3.960 -0.002 0.000 0.202 204 G C -1.304 173.607 174.900 0.020 0.000 1.151 204 G CA -0.307 44.808 45.100 0.025 0.000 0.836 204 G HN 0.652 nan 8.290 nan 0.000 0.598 205 V N -0.717 119.207 119.914 0.018 0.000 3.087 205 V HA 0.535 4.654 4.120 -0.002 0.000 0.306 205 V C -0.709 175.392 176.094 0.011 0.000 1.187 205 V CA -0.691 61.616 62.300 0.012 0.000 0.999 205 V CB 2.215 34.040 31.823 0.003 0.000 1.049 205 V HN 0.604 nan 8.190 nan 0.000 0.431 206 V N 4.832 124.753 119.914 0.012 0.000 2.403 206 V HA 0.131 4.250 4.120 -0.002 0.000 0.265 206 V C 1.494 177.589 176.094 0.002 0.000 1.034 206 V CA 1.124 63.431 62.300 0.012 0.000 1.036 206 V CB 0.735 32.563 31.823 0.008 0.000 1.032 206 V HN 1.099 nan 8.190 nan 0.000 0.478 207 S N 3.569 119.272 115.700 0.005 0.000 2.501 207 S HA 0.487 4.956 4.470 -0.002 0.000 0.220 207 S C 0.591 175.187 174.600 -0.008 0.000 0.997 207 S CA 0.375 58.562 58.200 -0.022 0.000 0.919 207 S CB 0.274 63.429 63.200 -0.075 0.000 0.778 207 S HN 1.317 nan 8.310 nan 0.000 0.523 208 A N 0.374 123.206 122.820 0.020 0.000 2.583 208 A HA 0.576 4.895 4.320 -0.002 0.000 0.292 208 A C -1.411 176.063 177.584 -0.183 0.000 1.045 208 A CA -0.860 51.142 52.037 -0.057 0.000 0.672 208 A CB 0.349 19.323 19.000 -0.043 0.000 1.283 208 A HN 0.204 nan 8.150 nan 0.000 0.419 209 I N 1.677 122.067 120.570 -0.299 0.000 2.365 209 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 209 I C -0.258 175.386 176.117 -0.788 0.000 1.004 209 I CA -0.065 60.927 61.300 -0.515 0.000 1.311 209 I CB 1.273 38.976 38.000 -0.496 0.000 1.401 209 I HN 0.738 nan 8.210 nan 0.000 0.491 210 D N 6.513 126.404 120.400 -0.849 0.000 2.453 210 D HA 0.106 4.745 4.640 -0.002 0.000 0.223 210 D C 0.079 176.157 176.300 -0.371 0.000 1.183 210 D CA -0.068 53.428 54.000 -0.841 0.000 0.933 210 D CB 0.149 40.446 40.800 -0.839 0.000 1.038 210 D HN 0.273 nan 8.370 nan 0.000 0.513 211 H N 3.606 122.580 119.070 -0.159 0.000 2.562 211 H HA 0.198 4.753 4.556 -0.001 0.000 0.352 211 H C -1.427 173.741 175.328 -0.267 0.000 1.125 211 H CA -1.364 54.626 56.048 -0.096 0.000 1.379 211 H CB 1.085 30.806 29.762 -0.069 0.000 1.464 211 H HN 0.425 nan 8.280 nan 0.000 0.563 212 P HA 0.067 nan 4.420 nan 0.000 0.261 212 P C 0.428 177.597 177.300 -0.219 0.000 1.352 212 P CA 0.258 63.178 63.100 -0.300 0.000 0.891 212 P CB -0.040 31.390 31.700 -0.449 0.000 1.383 213 F N 0.097 120.113 119.950 0.110 0.000 2.473 213 F HA 0.337 4.864 4.527 -0.001 0.000 0.294 213 F C 1.936 177.652 175.800 -0.141 0.000 1.103 213 F CA 0.821 58.828 58.000 0.011 0.000 1.442 213 F CB -1.006 37.934 39.000 -0.101 0.000 1.097 213 F HN 0.076 nan 8.300 nan 0.000 0.547 214 G N 0.648 109.271 108.800 -0.294 0.000 2.137 214 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.237 214 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.237 214 G C -0.121 174.543 174.900 -0.393 0.000 1.002 214 G CA -0.310 44.236 45.100 -0.923 0.000 0.702 214 G HN 0.258 nan 8.290 nan 0.000 0.515 215 N N -0.486 118.127 118.700 -0.145 0.000 2.453 215 N HA 0.392 5.132 4.740 -0.002 0.000 0.253 215 N C 0.269 175.718 175.510 -0.103 0.000 1.252 215 N CA 0.063 53.134 53.050 0.036 0.000 0.917 215 N CB 1.459 40.128 38.487 0.303 0.000 1.117 215 N HN 0.138 nan 8.380 nan 0.000 0.442 216 V N 2.373 122.312 119.914 0.042 0.000 2.370 216 V HA 0.303 4.422 4.120 -0.002 0.000 0.283 216 V C -0.759 175.481 176.094 0.244 0.000 1.023 216 V CA -0.680 61.622 62.300 0.003 0.000 0.857 216 V CB 0.719 32.506 31.823 -0.059 0.000 0.985 216 V HN 0.525 nan 8.190 nan 0.000 0.443 217 W N 3.274 124.525 121.300 -0.081 0.000 2.475 217 W HA 0.648 5.307 4.660 -0.002 0.000 0.317 217 W C 0.518 176.975 176.519 -0.103 0.000 1.046 217 W CA -1.047 56.245 57.345 -0.088 0.000 1.215 217 W CB 1.615 31.038 29.460 -0.062 0.000 1.335 217 W HN 0.644 nan 8.180 nan 0.000 0.471 218 T N -0.633 113.980 114.554 0.099 0.000 2.952 218 T HA 0.248 4.597 4.350 -0.002 0.000 0.286 218 T C 0.755 175.458 174.700 0.005 0.000 1.024 218 T CA -0.787 61.335 62.100 0.037 0.000 1.029 218 T CB 1.402 70.284 68.868 0.022 0.000 1.094 218 T HN 0.387 nan 8.240 nan 0.000 0.515 219 N N 0.653 119.355 118.700 0.003 0.000 2.362 219 N HA 0.050 4.789 4.740 -0.002 0.000 0.204 219 N C -0.164 175.513 175.510 0.279 0.000 1.166 219 N CA -0.258 52.802 53.050 0.017 0.000 0.831 219 N CB -0.557 37.925 38.487 -0.008 0.000 1.008 219 N HN 0.712 nan 8.380 nan 0.000 0.472 220 I N 1.688 122.400 120.570 0.237 0.000 2.269 220 I HA 0.078 4.247 4.170 -0.002 0.000 0.293 220 I C 0.516 176.724 176.117 0.152 0.000 1.106 220 I CA -0.694 60.703 61.300 0.162 0.000 1.248 220 I CB -0.283 37.746 38.000 0.050 0.000 1.444 220 I HN 0.057 nan 8.210 nan 0.000 0.497 221 H N 5.252 124.305 119.070 -0.028 0.000 2.679 221 H HA 0.119 4.674 4.556 -0.002 0.000 0.369 221 H C 1.496 176.642 175.328 -0.304 0.000 1.178 221 H CA 0.174 55.965 56.048 -0.428 0.000 1.419 221 H CB 0.879 30.345 29.762 -0.494 0.000 1.458 221 H HN 0.530 nan 8.280 nan 0.000 0.605 222 R N 1.028 120.908 120.500 -1.032 0.000 2.136 222 R HA -0.248 4.091 4.340 -0.002 0.000 0.242 222 R C 1.733 177.826 176.300 -0.345 0.000 1.131 222 R CA 2.889 58.587 56.100 -0.670 0.000 0.937 222 R CB -1.115 28.738 30.300 -0.745 0.000 0.863 222 R HN 0.880 nan 8.270 nan 0.000 0.435 223 T N -1.067 113.390 114.554 -0.162 0.000 2.737 223 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 223 T C 1.550 176.231 174.700 -0.033 0.000 1.040 223 T CA 1.648 63.743 62.100 -0.008 0.000 1.142 223 T CB -0.579 68.352 68.868 0.105 0.000 0.861 223 T HN 0.315 nan 8.240 nan 0.000 0.456 224 D N 1.157 121.549 120.400 -0.014 0.000 2.149 224 D HA -0.001 4.638 4.640 -0.002 0.000 0.198 224 D C 2.132 178.396 176.300 -0.059 0.000 0.990 224 D CA 0.847 54.834 54.000 -0.023 0.000 0.839 224 D CB -0.185 40.619 40.800 0.008 0.000 0.948 224 D HN 0.400 nan 8.370 nan 0.000 0.460 225 L N 0.780 121.940 121.223 -0.106 0.000 2.068 225 L HA -0.096 4.243 4.340 -0.002 0.000 0.204 225 L C 2.206 179.007 176.870 -0.115 0.000 1.076 225 L CA 0.869 55.636 54.840 -0.121 0.000 0.753 225 L CB -0.400 41.552 42.059 -0.178 0.000 0.910 225 L HN 0.085 nan 8.230 nan 0.000 0.439 226 E N 1.304 121.427 120.200 -0.130 0.000 2.516 226 E HA -0.199 4.150 4.350 -0.002 0.000 0.199 226 E C 1.461 178.015 176.600 -0.077 0.000 1.069 226 E CA 0.568 56.901 56.400 -0.112 0.000 0.876 226 E CB -0.063 29.562 29.700 -0.126 0.000 0.843 226 E HN 0.584 nan 8.360 nan 0.000 0.530 227 K N -0.207 120.154 120.400 -0.065 0.000 2.380 227 K HA 0.321 4.640 4.320 -0.002 0.000 0.198 227 K C 1.476 178.052 176.600 -0.041 0.000 1.070 227 K CA 0.373 56.632 56.287 -0.047 0.000 1.040 227 K CB 0.652 33.129 32.500 -0.039 0.000 0.903 227 K HN 0.068 nan 8.250 nan 0.000 0.549 228 A N 0.831 123.624 122.820 -0.046 0.000 2.348 228 A HA 0.537 4.856 4.320 -0.002 0.000 0.224 228 A C 1.345 178.905 177.584 -0.040 0.000 1.227 228 A CA 0.391 52.405 52.037 -0.038 0.000 0.885 228 A CB -0.044 18.935 19.000 -0.035 0.000 0.933 228 A HN 0.563 nan 8.150 nan 0.000 0.506 229 G N 0.022 108.793 108.800 -0.049 0.000 2.784 229 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.204 229 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.204 229 G C 0.268 175.130 174.900 -0.064 0.000 1.300 229 G CA -0.302 44.769 45.100 -0.048 0.000 0.863 229 G HN 0.556 nan 8.290 nan 0.000 0.541 230 I N 3.100 123.630 120.570 -0.068 0.000 3.352 230 I HA 0.237 4.406 4.170 -0.002 0.000 0.344 230 I C 1.268 177.306 176.117 -0.133 0.000 1.229 230 I CA 1.583 62.831 61.300 -0.087 0.000 1.458 230 I CB -0.196 37.751 38.000 -0.088 0.000 1.321 230 I HN 0.684 nan 8.210 nan 0.000 0.494 231 G N 4.762 113.484 108.800 -0.130 0.000 2.727 231 G HA2 0.531 4.490 3.960 -0.002 0.000 0.289 231 G HA3 0.531 4.490 3.960 -0.002 0.000 0.289 231 G C -1.248 173.572 174.900 -0.134 0.000 1.418 231 G CA -0.798 44.180 45.100 -0.203 0.000 0.818 231 G HN 0.251 nan 8.290 nan 0.000 0.486 232 Y N 0.117 120.385 120.300 -0.053 0.000 2.890 232 Y HA 0.263 4.812 4.550 -0.002 0.000 0.341 232 Y C 1.835 177.716 175.900 -0.031 0.000 1.269 232 Y CA 1.919 59.993 58.100 -0.043 0.000 1.517 232 Y CB 0.639 39.073 38.460 -0.044 0.000 1.314 232 Y HN 1.372 nan 8.280 nan 0.000 0.622 233 G N 0.287 109.191 108.800 0.172 0.000 2.284 233 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.230 233 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.230 233 G C 0.324 175.256 174.900 0.053 0.000 1.021 233 G CA -0.201 44.948 45.100 0.082 0.000 0.619 233 G HN 1.142 nan 8.290 nan 0.000 0.510 234 A N 0.633 123.479 122.820 0.043 0.000 2.488 234 A HA 0.648 4.967 4.320 -0.002 0.000 0.249 234 A C 0.682 178.279 177.584 0.022 0.000 1.083 234 A CA 0.444 52.491 52.037 0.018 0.000 0.768 234 A CB 0.129 19.125 19.000 -0.007 0.000 1.017 234 A HN 0.591 nan 8.150 nan 0.000 0.496 235 R N 2.266 122.777 120.500 0.019 0.000 2.288 235 R HA 0.388 4.727 4.340 -0.002 0.000 0.330 235 R C -0.908 175.404 176.300 0.020 0.000 1.069 235 R CA 0.231 56.346 56.100 0.024 0.000 0.941 235 R CB -0.037 30.276 30.300 0.021 0.000 0.998 235 R HN 0.715 nan 8.270 nan 0.000 0.452 236 L N 4.001 125.240 121.223 0.027 0.000 2.346 236 L HA 0.521 4.860 4.340 -0.002 0.000 0.274 236 L C 0.052 176.947 176.870 0.041 0.000 1.007 236 L CA -0.926 53.928 54.840 0.023 0.000 0.818 236 L CB 2.015 44.081 42.059 0.012 0.000 1.284 236 L HN 0.484 nan 8.230 nan 0.000 0.424 237 R N 2.903 123.425 120.500 0.037 0.000 2.229 237 R HA 0.527 4.866 4.340 -0.002 0.000 0.332 237 R C -1.398 174.940 176.300 0.062 0.000 0.989 237 R CA -0.691 55.442 56.100 0.055 0.000 0.842 237 R CB 1.132 31.454 30.300 0.036 0.000 1.119 237 R HN 0.373 nan 8.270 nan 0.000 0.456 238 L N 3.627 124.915 121.223 0.108 0.000 2.333 238 L HA 0.516 4.855 4.340 -0.002 0.000 0.280 238 L C -1.248 175.740 176.870 0.196 0.000 1.004 238 L CA 0.048 54.952 54.840 0.107 0.000 0.820 238 L CB 2.230 44.320 42.059 0.052 0.000 1.247 238 L HN 0.552 nan 8.230 nan 0.000 0.416 239 T N 6.581 121.216 114.554 0.135 0.000 2.864 239 T HA 0.542 4.891 4.350 -0.002 0.000 0.310 239 T C -0.119 174.657 174.700 0.127 0.000 1.040 239 T CA -0.342 61.841 62.100 0.139 0.000 0.977 239 T CB 0.392 69.300 68.868 0.067 0.000 0.976 239 T HN 0.477 nan 8.240 nan 0.000 0.459 240 L N 2.403 123.739 121.223 0.188 0.000 2.357 240 L HA 0.436 4.775 4.340 -0.002 0.000 0.273 240 L C 1.059 177.988 176.870 0.098 0.000 1.080 240 L CA -0.574 54.346 54.840 0.133 0.000 0.803 240 L CB 0.449 42.605 42.059 0.161 0.000 1.174 240 L HN 0.570 nan 8.230 nan 0.000 0.443 241 D N 1.485 121.926 120.400 0.068 0.000 3.028 241 D HA -0.231 4.408 4.640 -0.002 0.000 0.211 241 D C 1.148 177.471 176.300 0.038 0.000 1.136 241 D CA 1.686 55.717 54.000 0.052 0.000 0.987 241 D CB -0.569 40.266 40.800 0.059 0.000 1.128 241 D HN 1.089 nan 8.370 nan 0.000 0.406 242 G N -2.265 106.557 108.800 0.037 0.000 2.225 242 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 242 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 242 G C 1.062 175.970 174.900 0.013 0.000 0.988 242 G CA 1.202 46.316 45.100 0.024 0.000 0.625 242 G HN 1.206 nan 8.290 nan 0.000 0.527 243 V N -2.046 117.874 119.914 0.010 0.000 3.250 243 V HA 0.501 4.620 4.120 -0.002 0.000 0.240 243 V C 1.414 177.477 176.094 -0.051 0.000 1.275 243 V CA 0.326 62.616 62.300 -0.016 0.000 1.206 243 V CB -0.108 31.706 31.823 -0.015 0.000 0.976 243 V HN 0.249 nan 8.190 nan 0.000 0.467 244 L N 4.532 125.727 121.223 -0.047 0.000 2.385 244 L HA 0.382 4.721 4.340 -0.002 0.000 0.285 244 L C -2.322 174.452 176.870 -0.160 0.000 1.125 244 L CA -1.271 53.472 54.840 -0.160 0.000 0.890 244 L CB 0.202 42.214 42.059 -0.077 0.000 1.251 244 L HN 0.217 nan 8.230 nan 0.000 0.445 245 P HA 0.474 nan 4.420 nan 0.000 0.278 245 P C -0.980 176.119 177.300 -0.334 0.000 1.266 245 P CA -0.365 62.660 63.100 -0.126 0.000 0.807 245 P CB 0.957 32.601 31.700 -0.092 0.000 1.094 246 F N -1.331 118.608 119.950 -0.019 0.000 2.650 246 F HA 0.365 4.891 4.527 -0.002 0.000 0.310 246 F C -0.004 175.797 175.800 0.001 0.000 1.112 246 F CA -0.440 57.554 58.000 -0.010 0.000 0.986 246 F CB 2.306 41.304 39.000 -0.003 0.000 1.285 246 F HN 0.186 nan 8.300 nan 0.000 0.440 247 E N 1.683 122.002 120.200 0.198 0.000 2.256 247 E HA 0.875 5.225 4.350 -0.002 0.000 0.268 247 E C -1.334 175.338 176.600 0.120 0.000 0.877 247 E CA -0.924 55.549 56.400 0.121 0.000 0.757 247 E CB 2.478 32.219 29.700 0.068 0.000 1.183 247 E HN 0.722 nan 8.360 nan 0.000 0.418 248 A N 3.376 126.252 122.820 0.094 0.000 2.597 248 A HA 0.643 4.962 4.320 -0.002 0.000 0.292 248 A C -2.933 174.690 177.584 0.066 0.000 1.057 248 A CA -1.377 50.711 52.037 0.085 0.000 0.674 248 A CB 1.282 20.343 19.000 0.102 0.000 1.278 248 A HN 0.350 nan 8.150 nan 0.000 0.416 249 P HA 0.448 nan 4.420 nan 0.000 0.277 249 P C -0.550 176.796 177.300 0.077 0.000 1.240 249 P CA -0.446 62.690 63.100 0.059 0.000 0.798 249 P CB 0.543 32.275 31.700 0.053 0.000 0.979 250 L N 3.141 124.413 121.223 0.082 0.000 2.477 250 L HA 0.298 4.637 4.340 -0.002 0.000 0.272 250 L C 0.151 177.176 176.870 0.257 0.000 1.157 250 L CA 1.133 56.051 54.840 0.130 0.000 0.889 250 L CB -0.732 41.362 42.059 0.059 0.000 1.158 250 L HN 0.531 nan 8.230 nan 0.000 0.473 251 T N 2.116 116.817 114.554 0.245 0.000 2.906 251 T HA 0.543 4.892 4.350 -0.002 0.000 0.295 251 T C -2.117 172.538 174.700 -0.074 0.000 1.061 251 T CA -1.796 60.342 62.100 0.063 0.000 1.000 251 T CB 1.644 70.501 68.868 -0.017 0.000 1.103 251 T HN 0.288 nan 8.240 nan 0.000 0.486 252 P HA 0.003 nan 4.420 nan 0.000 0.216 252 P C 0.646 177.775 177.300 -0.284 0.000 1.150 252 P CA 1.300 64.058 63.100 -0.570 0.000 0.843 252 P CB 0.140 31.493 31.700 -0.578 0.000 0.787 253 T N -4.600 109.760 114.554 -0.322 0.000 2.645 253 T HA 0.379 4.728 4.350 -0.002 0.000 0.300 253 T C -0.010 174.379 174.700 -0.518 0.000 1.210 253 T CA -0.612 61.168 62.100 -0.534 0.000 1.034 253 T CB -0.179 68.471 68.868 -0.363 0.000 1.537 253 T HN -0.333 nan 8.240 nan 0.000 0.492 254 F N 1.011 120.800 119.950 -0.268 0.000 2.149 254 F HA 0.245 4.771 4.527 -0.002 0.000 0.294 254 F C 2.784 178.515 175.800 -0.115 0.000 1.095 254 F CA 0.991 58.857 58.000 -0.223 0.000 1.276 254 F CB -0.942 37.912 39.000 -0.244 0.000 1.023 254 F HN 0.607 nan 8.300 nan 0.000 0.480 255 A N 0.062 122.943 122.820 0.102 0.000 2.131 255 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 255 A C 1.635 179.227 177.584 0.013 0.000 1.158 255 A CA 1.794 53.859 52.037 0.046 0.000 0.665 255 A CB -0.861 18.154 19.000 0.025 0.000 0.795 255 A HN 0.295 nan 8.150 nan 0.000 0.460 256 D N 0.174 120.564 120.400 -0.016 0.000 2.309 256 D HA -0.011 4.628 4.640 -0.002 0.000 0.212 256 D C 1.963 178.269 176.300 0.011 0.000 0.968 256 D CA 1.147 55.133 54.000 -0.024 0.000 0.882 256 D CB -0.263 40.500 40.800 -0.062 0.000 0.918 256 D HN 0.489 nan 8.370 nan 0.000 0.503 257 A N -0.105 122.737 122.820 0.036 0.000 2.121 257 A HA 0.331 4.650 4.320 -0.002 0.000 0.218 257 A C 1.684 179.298 177.584 0.050 0.000 1.154 257 A CA 1.664 53.737 52.037 0.059 0.000 0.679 257 A CB -0.208 18.846 19.000 0.090 0.000 0.795 257 A HN 0.343 nan 8.150 nan 0.000 0.458 258 G N -0.817 108.005 108.800 0.038 0.000 3.035 258 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.242 258 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.242 258 G C -0.313 174.607 174.900 0.033 0.000 1.524 258 G CA -0.066 45.052 45.100 0.031 0.000 1.038 258 G HN 0.396 nan 8.290 nan 0.000 0.561 259 E N 0.938 121.160 120.200 0.036 0.000 2.404 259 E HA 0.362 4.711 4.350 -0.002 0.000 0.261 259 E C 0.824 177.447 176.600 0.038 0.000 1.074 259 E CA -0.319 56.101 56.400 0.033 0.000 0.917 259 E CB 0.783 30.504 29.700 0.035 0.000 0.965 259 E HN 0.477 nan 8.360 nan 0.000 0.433 260 I N 1.266 121.854 120.570 0.030 0.000 2.821 260 I HA -0.140 4.029 4.170 -0.002 0.000 0.294 260 I C 1.542 177.683 176.117 0.041 0.000 1.210 260 I CA 1.565 62.882 61.300 0.029 0.000 1.430 260 I CB -0.128 37.883 38.000 0.019 0.000 1.356 260 I HN 0.861 nan 8.210 nan 0.000 0.563 261 G N 4.173 113.003 108.800 0.050 0.000 2.279 261 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.223 261 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.223 261 G C 0.305 175.264 174.900 0.098 0.000 1.015 261 G CA -0.406 44.737 45.100 0.072 0.000 0.621 261 G HN 0.562 nan 8.290 nan 0.000 0.506 262 N N 1.293 120.047 118.700 0.089 0.000 2.374 262 N HA 0.365 5.104 4.740 -0.002 0.000 0.241 262 N C 0.620 176.208 175.510 0.129 0.000 1.262 262 N CA -0.033 53.079 53.050 0.104 0.000 0.880 262 N CB 0.355 38.892 38.487 0.083 0.000 1.105 262 N HN 0.227 nan 8.380 nan 0.000 0.438 263 I N 1.164 121.823 120.570 0.149 0.000 2.496 263 I HA 0.197 4.366 4.170 -0.002 0.000 0.285 263 I C 0.484 176.692 176.117 0.152 0.000 1.080 263 I CA -0.590 60.809 61.300 0.166 0.000 1.404 263 I CB -0.322 37.805 38.000 0.211 0.000 1.403 263 I HN 0.427 nan 8.210 nan 0.000 0.539 264 A N 8.129 131.061 122.820 0.186 0.000 2.303 264 A HA 0.741 5.060 4.320 -0.002 0.000 0.320 264 A C -0.366 177.384 177.584 0.276 0.000 1.192 264 A CA -0.560 51.605 52.037 0.213 0.000 0.821 264 A CB 0.713 19.832 19.000 0.199 0.000 1.188 264 A HN 0.619 nan 8.150 nan 0.000 0.492 265 I N 3.498 124.178 120.570 0.184 0.000 2.321 265 I HA 0.508 4.677 4.170 -0.002 0.000 0.291 265 I C -0.488 175.721 176.117 0.154 0.000 0.998 265 I CA -0.402 60.956 61.300 0.096 0.000 1.227 265 I CB 0.739 38.754 38.000 0.024 0.000 1.368 265 I HN 0.811 nan 8.210 nan 0.000 0.466 266 Y N 4.370 124.654 120.300 -0.026 0.000 2.670 266 Y HA 0.705 5.254 4.550 -0.002 0.000 0.334 266 Y C -1.743 174.122 175.900 -0.059 0.000 1.185 266 Y CA -1.511 56.571 58.100 -0.029 0.000 1.053 266 Y CB 1.068 39.433 38.460 -0.158 0.000 1.298 266 Y HN 0.208 nan 8.280 nan 0.000 0.459 267 L N 3.803 125.044 121.223 0.031 0.000 2.264 267 L HA 0.358 4.697 4.340 -0.002 0.000 0.289 267 L C -0.297 176.572 176.870 -0.002 0.000 1.044 267 L CA -0.828 53.935 54.840 -0.128 0.000 0.807 267 L CB 0.865 42.840 42.059 -0.140 0.000 1.192 267 L HN 0.806 nan 8.230 nan 0.000 0.425 268 N N 1.002 119.596 118.700 -0.177 0.000 2.260 268 N HA -0.078 4.661 4.740 -0.002 0.000 0.230 268 N C 0.959 176.393 175.510 -0.127 0.000 1.323 268 N CA 0.108 53.081 53.050 -0.130 0.000 0.897 268 N CB 0.336 38.392 38.487 -0.717 0.000 1.146 268 N HN 0.558 nan 8.380 nan 0.000 0.460 269 S N -1.632 114.019 115.700 -0.083 0.000 2.595 269 S HA -0.004 4.465 4.470 -0.002 0.000 0.235 269 S C 0.787 175.386 174.600 -0.001 0.000 0.974 269 S CA 0.051 58.250 58.200 -0.001 0.000 0.942 269 S CB -0.256 62.993 63.200 0.083 0.000 0.766 269 S HN 0.533 nan 8.310 nan 0.000 0.536 270 R N 0.429 120.875 120.500 -0.091 0.000 2.397 270 R HA 0.385 4.725 4.340 -0.002 0.000 0.241 270 R C 1.567 177.884 176.300 0.029 0.000 0.914 270 R CA 0.358 56.478 56.100 0.033 0.000 1.071 270 R CB -0.774 29.561 30.300 0.058 0.000 1.116 270 R HN 0.572 nan 8.270 nan 0.000 0.524 271 G N 0.279 109.002 108.800 -0.128 0.000 2.176 271 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.232 271 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.232 271 G C -0.386 174.160 174.900 -0.590 0.000 0.986 271 G CA -0.300 44.583 45.100 -0.361 0.000 0.643 271 G HN 0.284 nan 8.290 nan 0.000 0.522 272 Y N -0.514 119.602 120.300 -0.307 0.000 2.387 272 Y HA 0.640 5.189 4.550 -0.002 0.000 0.330 272 Y C 0.706 176.400 175.900 -0.343 0.000 1.133 272 Y CA -1.033 56.896 58.100 -0.285 0.000 1.152 272 Y CB 1.434 39.756 38.460 -0.230 0.000 1.215 272 Y HN 0.212 nan 8.280 nan 0.000 0.466 273 L N 2.611 123.763 121.223 -0.119 0.000 2.513 273 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 273 L C -0.299 176.427 176.870 -0.240 0.000 1.187 273 L CA 1.039 55.759 54.840 -0.200 0.000 0.895 273 L CB -0.230 41.748 42.059 -0.134 0.000 1.147 273 L HN 0.582 nan 8.230 nan 0.000 0.483 274 S N 5.135 120.546 115.700 -0.482 0.000 2.632 274 S HA 0.723 5.192 4.470 -0.002 0.000 0.289 274 S C -0.992 173.236 174.600 -0.620 0.000 1.115 274 S CA -0.601 57.267 58.200 -0.554 0.000 0.889 274 S CB 1.777 64.471 63.200 -0.843 0.000 1.116 274 S HN 0.668 nan 8.310 nan 0.000 0.486 275 I N 0.711 121.115 120.570 -0.277 0.000 2.802 275 I HA 0.811 4.980 4.170 -0.002 0.000 0.298 275 I C -1.039 175.185 176.117 0.177 0.000 1.176 275 I CA -0.376 60.871 61.300 -0.089 0.000 1.025 275 I CB 1.778 39.623 38.000 -0.258 0.000 1.243 275 I HN 0.858 nan 8.210 nan 0.000 0.424 276 A N 5.863 128.857 122.820 0.290 0.000 2.493 276 A HA 0.744 5.063 4.320 -0.002 0.000 0.300 276 A C -1.591 176.110 177.584 0.196 0.000 1.152 276 A CA -0.772 51.435 52.037 0.283 0.000 0.643 276 A CB 1.555 20.862 19.000 0.512 0.000 1.316 276 A HN 0.667 nan 8.150 nan 0.000 0.469 277 R N 0.525 121.110 120.500 0.141 0.000 2.514 277 R HA 0.406 4.745 4.340 -0.002 0.000 0.301 277 R C -0.625 175.716 176.300 0.069 0.000 0.962 277 R CA -0.900 55.272 56.100 0.120 0.000 0.882 277 R CB 1.249 31.614 30.300 0.109 0.000 1.143 277 R HN 0.699 nan 8.270 nan 0.000 0.452 278 N N 1.869 120.622 118.700 0.089 0.000 2.429 278 N HA -0.021 4.718 4.740 -0.002 0.000 0.271 278 N C -0.069 175.425 175.510 -0.028 0.000 1.272 278 N CA 0.978 54.058 53.050 0.049 0.000 0.921 278 N CB 0.426 38.958 38.487 0.077 0.000 1.128 278 N HN 0.785 nan 8.380 nan 0.000 0.481 279 A N 1.934 124.672 122.820 -0.137 0.000 2.745 279 A HA 0.110 4.429 4.320 -0.002 0.000 0.296 279 A C 0.144 177.700 177.584 -0.046 0.000 1.500 279 A CA 1.165 53.134 52.037 -0.112 0.000 0.766 279 A CB -1.951 17.012 19.000 -0.061 0.000 1.030 279 A HN 1.411 nan 8.150 nan 0.000 0.489 280 A N -1.125 121.669 122.820 -0.043 0.000 2.599 280 A HA 0.777 5.096 4.320 -0.002 0.000 0.294 280 A C -0.087 177.504 177.584 0.012 0.000 1.055 280 A CA 0.553 52.594 52.037 0.008 0.000 0.683 280 A CB 0.232 19.250 19.000 0.030 0.000 1.278 280 A HN 1.764 nan 8.150 nan 0.000 0.412 281 S N 0.146 115.866 115.700 0.034 0.000 2.499 281 S HA 0.371 4.840 4.470 -0.002 0.000 0.275 281 S C 0.784 175.374 174.600 -0.016 0.000 1.257 281 S CA -0.238 57.960 58.200 -0.003 0.000 1.050 281 S CB 0.436 63.694 63.200 0.096 0.000 0.937 281 S HN 1.371 nan 8.310 nan 0.000 0.490 282 L N 6.567 127.771 121.223 -0.032 0.000 2.221 282 L HA 0.409 4.748 4.340 -0.002 0.000 0.202 282 L C 2.253 179.174 176.870 0.085 0.000 1.074 282 L CA 1.930 56.827 54.840 0.094 0.000 0.795 282 L CB -1.113 40.992 42.059 0.078 0.000 0.960 282 L HN 0.765 nan 8.230 nan 0.000 0.458 283 A N -0.872 121.850 122.820 -0.163 0.000 1.873 283 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 283 A C 2.063 179.568 177.584 -0.132 0.000 1.186 283 A CA 1.843 53.766 52.037 -0.189 0.000 0.616 283 A CB -0.969 17.773 19.000 -0.430 0.000 0.823 283 A HN 0.524 nan 8.150 nan 0.000 0.442 284 Y N 0.078 120.325 120.300 -0.089 0.000 2.184 284 Y HA -0.009 4.540 4.550 -0.001 0.000 0.290 284 Y C -0.124 175.606 175.900 -0.283 0.000 1.129 284 Y CA 1.050 59.029 58.100 -0.201 0.000 1.144 284 Y CB -1.998 36.366 38.460 -0.160 0.000 0.995 284 Y HN 0.304 nan 8.280 nan 0.000 0.513 285 P HA -0.150 nan 4.420 nan 0.000 0.218 285 P C 0.528 177.666 177.300 -0.270 0.000 1.149 285 P CA 1.690 64.602 63.100 -0.314 0.000 0.817 285 P CB -0.185 31.156 31.700 -0.599 0.000 0.785 286 Y N -3.312 117.069 120.300 0.135 0.000 2.485 286 Y HA 0.214 4.763 4.550 -0.001 0.000 0.260 286 Y C 0.386 176.429 175.900 0.238 0.000 1.173 286 Y CA -0.584 57.623 58.100 0.179 0.000 1.252 286 Y CB -1.540 37.010 38.460 0.150 0.000 1.123 286 Y HN 0.022 nan 8.280 nan 0.000 0.524 287 H N -0.553 118.617 119.070 0.166 0.000 2.655 287 H HA -0.179 4.376 4.556 -0.002 0.000 0.313 287 H C -0.281 175.126 175.328 0.133 0.000 1.141 287 H CA 0.197 56.330 56.048 0.141 0.000 1.138 287 H CB -1.820 28.008 29.762 0.110 0.000 1.446 287 H HN 0.285 nan 8.280 nan 0.000 0.415 288 L N 0.240 121.576 121.223 0.188 0.000 2.439 288 L HA 0.265 4.604 4.340 -0.002 0.000 0.269 288 L C 0.800 177.716 176.870 0.076 0.000 1.179 288 L CA 0.394 55.313 54.840 0.131 0.000 0.828 288 L CB 0.678 42.799 42.059 0.104 0.000 1.106 288 L HN 0.156 nan 8.230 nan 0.000 0.467 289 K N 1.785 122.224 120.400 0.064 0.000 2.512 289 K HA 0.243 4.562 4.320 -0.002 0.000 0.263 289 K C -1.077 175.537 176.600 0.023 0.000 0.966 289 K CA -0.935 55.381 56.287 0.049 0.000 0.851 289 K CB 2.181 34.731 32.500 0.083 0.000 1.395 289 K HN 0.506 nan 8.250 nan 0.000 0.440 290 E N -0.202 120.004 120.200 0.009 0.000 2.608 290 E HA 0.020 4.369 4.350 -0.002 0.000 0.259 290 E C 0.761 177.367 176.600 0.009 0.000 0.951 290 E CA 1.910 58.310 56.400 -0.000 0.000 0.945 290 E CB 0.071 29.768 29.700 -0.004 0.000 0.916 290 E HN 0.755 nan 8.360 nan 0.000 0.477 291 G N 3.605 112.406 108.800 0.002 0.000 2.254 291 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.225 291 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.225 291 G C 0.342 175.250 174.900 0.014 0.000 1.003 291 G CA 0.088 45.191 45.100 0.005 0.000 0.622 291 G HN 0.520 nan 8.290 nan 0.000 0.507 292 M N 2.459 122.072 119.600 0.023 0.000 2.249 292 M HA 0.381 4.860 4.480 -0.002 0.000 0.340 292 M C 1.532 177.847 176.300 0.025 0.000 1.166 292 M CA 0.626 55.944 55.300 0.030 0.000 1.115 292 M CB 0.870 33.495 32.600 0.043 0.000 1.606 292 M HN 0.623 nan 8.290 nan 0.000 0.448 293 S N 2.229 117.945 115.700 0.027 0.000 2.606 293 S HA 0.626 5.095 4.470 -0.002 0.000 0.257 293 S C -0.318 174.300 174.600 0.030 0.000 1.327 293 S CA -0.415 57.800 58.200 0.025 0.000 0.984 293 S CB 0.935 64.150 63.200 0.024 0.000 0.941 293 S HN 0.867 nan 8.310 nan 0.000 0.576 294 A N 1.184 124.020 122.820 0.027 0.000 2.500 294 A HA 0.602 4.921 4.320 -0.002 0.000 0.288 294 A C -0.415 177.183 177.584 0.024 0.000 1.045 294 A CA -0.759 51.295 52.037 0.029 0.000 0.830 294 A CB 0.915 19.927 19.000 0.019 0.000 1.337 294 A HN 0.952 nan 8.150 nan 0.000 0.400 295 R N 1.369 121.887 120.500 0.030 0.000 2.573 295 R HA 0.821 5.160 4.340 -0.002 0.000 0.272 295 R C -1.374 174.938 176.300 0.022 0.000 1.009 295 R CA -0.434 55.680 56.100 0.023 0.000 1.059 295 R CB 1.730 32.045 30.300 0.025 0.000 1.112 295 R HN 0.868 nan 8.270 nan 0.000 0.517 296 V N 3.172 123.093 119.914 0.011 0.000 2.851 296 V HA 0.463 4.582 4.120 -0.002 0.000 0.307 296 V C -1.842 174.253 176.094 0.002 0.000 1.129 296 V CA -0.292 62.011 62.300 0.006 0.000 0.932 296 V CB 2.009 33.825 31.823 -0.012 0.000 1.024 296 V HN 1.043 nan 8.190 nan 0.000 0.426 297 E N 5.403 125.606 120.200 0.005 0.000 2.372 297 E HA 0.828 5.177 4.350 -0.002 0.000 0.279 297 E C -0.852 175.749 176.600 0.001 0.000 0.946 297 E CA -0.803 55.596 56.400 -0.001 0.000 0.769 297 E CB 2.177 31.878 29.700 0.002 0.000 1.230 297 E HN 0.939 nan 8.360 nan 0.000 0.442 298 A N 0.000 122.817 122.820 -0.005 0.000 2.254 298 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486