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 1axc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPXXEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTXXXXX EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 F N 5.962 125.833 119.950 -0.132 0.000 2.444 2 F HA 0.722 nan 4.527 nan 0.000 0.342 2 F C -2.848 172.820 175.800 -0.220 0.000 1.121 2 F CA -2.251 55.624 58.000 -0.208 0.000 0.997 2 F CB 2.714 41.602 39.000 -0.186 0.000 1.130 2 F HN 0.768 9.132 8.300 0.106 0.000 0.454 3 E N 7.868 127.527 120.200 -0.902 0.000 2.294 3 E HA 0.446 nan 4.350 nan 0.000 0.272 3 E C -2.788 173.296 176.600 -0.860 0.000 0.896 3 E CA -0.784 55.080 56.400 -0.893 0.000 0.802 3 E CB 3.906 33.350 29.700 -0.427 0.000 1.267 3 E HN 0.848 8.730 8.360 -0.621 0.105 0.406 4 A N 5.995 128.267 122.820 -0.913 0.000 2.343 4 A HA 0.623 nan 4.320 nan 0.000 0.308 4 A C -2.638 174.853 177.584 -0.154 0.000 1.092 4 A CA -1.473 50.253 52.037 -0.518 0.000 0.751 4 A CB 3.156 21.769 19.000 -0.645 0.000 1.203 4 A HN 0.940 8.463 8.150 -1.046 0.000 0.452 5 R N 4.116 124.655 120.500 0.065 0.000 2.393 5 R HA 0.928 nan 4.340 nan 0.000 0.310 5 R C -2.525 173.978 176.300 0.338 0.000 0.968 5 R CA -1.347 54.845 56.100 0.154 0.000 0.867 5 R CB 2.937 33.287 30.300 0.083 0.000 1.124 5 R HN 0.878 9.070 8.270 0.089 0.132 0.450 6 L N 6.893 128.293 121.223 0.295 0.000 2.376 6 L HA 0.442 nan 4.340 nan 0.000 0.275 6 L C -1.417 175.521 176.870 0.113 0.000 0.987 6 L CA -1.746 53.226 54.840 0.220 0.000 0.828 6 L CB 3.223 45.412 42.059 0.216 0.000 1.249 6 L HN 0.701 9.070 8.230 0.232 0.000 0.409 7 V N 5.864 125.819 119.914 0.069 0.000 2.323 7 V HA -0.239 nan 4.120 nan 0.000 0.244 7 V C 0.551 176.660 176.094 0.025 0.000 1.041 7 V CA 2.925 65.253 62.300 0.046 0.000 1.025 7 V CB -0.120 31.723 31.823 0.033 0.000 0.656 7 V HN 0.430 8.658 8.190 0.064 0.000 0.451 8 Q N -1.192 118.609 119.800 0.002 0.000 2.815 8 Q HA -0.078 nan 4.340 nan 0.000 0.235 8 Q C 1.703 177.695 176.000 -0.013 0.000 1.354 8 Q CA 0.118 55.912 55.803 -0.015 0.000 0.953 8 Q CB -1.955 26.762 28.738 -0.036 0.000 1.613 8 Q HN -0.265 8.001 8.270 -0.007 0.000 0.572 9 G N 1.756 110.553 108.800 -0.005 0.000 2.448 9 G HA2 -0.301 nan 3.960 nan 0.000 0.219 9 G HA3 -0.301 nan 3.960 nan 0.000 0.219 9 G C 0.290 175.166 174.900 -0.041 0.000 1.127 9 G CA 1.759 46.852 45.100 -0.013 0.000 0.766 9 G HN 0.083 8.339 8.290 -0.001 0.034 0.552 10 S N 1.904 117.578 115.700 -0.044 0.000 2.387 10 S HA -0.403 nan 4.470 nan 0.000 0.230 10 S C 1.970 176.553 174.600 -0.027 0.000 1.035 10 S CA 2.803 60.977 58.200 -0.044 0.000 1.014 10 S CB -0.483 62.697 63.200 -0.034 0.000 0.836 10 S HN -0.323 7.936 8.310 -0.037 0.028 0.466 11 I N 1.934 122.491 120.570 -0.023 0.000 2.208 11 I HA -0.420 nan 4.170 nan 0.000 0.245 11 I C 1.639 177.763 176.117 0.011 0.000 1.097 11 I CA 3.438 64.728 61.300 -0.017 0.000 1.363 11 I CB -0.306 37.667 38.000 -0.045 0.000 1.051 11 I HN -0.710 7.466 8.210 -0.028 0.017 0.413 12 L N -1.008 120.233 121.223 0.030 0.000 2.156 12 L HA -0.298 nan 4.340 nan 0.000 0.208 12 L C 1.499 178.404 176.870 0.058 0.000 1.095 12 L CA 2.876 57.767 54.840 0.085 0.000 0.770 12 L CB -0.532 41.598 42.059 0.119 0.000 0.914 12 L HN -0.518 7.633 8.230 0.015 0.088 0.439 13 K N -0.577 119.823 120.400 -0.000 0.000 2.025 13 K HA -0.397 nan 4.320 nan 0.000 0.207 13 K C 2.343 178.945 176.600 0.003 0.000 1.049 13 K CA 3.997 60.268 56.287 -0.026 0.000 0.933 13 K CB -0.267 32.191 32.500 -0.070 0.000 0.714 13 K HN -0.476 7.650 8.250 -0.017 0.113 0.438 14 K N -0.335 120.067 120.400 0.004 0.000 2.026 14 K HA -0.335 nan 4.320 nan 0.000 0.208 14 K C 2.514 179.129 176.600 0.026 0.000 1.048 14 K CA 3.382 59.674 56.287 0.008 0.000 0.929 14 K CB -0.113 32.386 32.500 -0.001 0.000 0.713 14 K HN -0.078 8.169 8.250 -0.004 0.000 0.439 15 V N -0.259 119.680 119.914 0.043 0.000 2.252 15 V HA -0.355 nan 4.120 nan 0.000 0.249 15 V C 2.795 178.942 176.094 0.089 0.000 1.056 15 V CA 4.121 66.456 62.300 0.059 0.000 1.022 15 V CB -0.652 31.224 31.823 0.089 0.000 0.641 15 V HN -0.078 8.137 8.190 0.042 0.000 0.445 16 L N -1.954 119.342 121.223 0.121 0.000 2.083 16 L HA -0.409 nan 4.340 nan 0.000 0.209 16 L C 2.012 178.934 176.870 0.088 0.000 1.083 16 L CA 3.528 58.447 54.840 0.131 0.000 0.752 16 L CB -0.291 41.849 42.059 0.134 0.000 0.899 16 L HN -0.583 7.720 8.230 0.122 0.000 0.433 17 E N -2.281 117.955 120.200 0.060 0.000 2.204 17 E HA -0.279 nan 4.350 nan 0.000 0.194 17 E C 1.328 177.967 176.600 0.065 0.000 0.989 17 E CA 2.370 58.800 56.400 0.050 0.000 0.824 17 E CB -0.559 29.157 29.700 0.027 0.000 0.756 17 E HN -0.312 8.078 8.360 0.051 0.000 0.477 18 A N -3.614 119.250 122.820 0.073 0.000 2.251 18 A HA 0.061 nan 4.320 nan 0.000 0.209 18 A C 0.316 178.005 177.584 0.175 0.000 1.187 18 A CA 1.751 53.853 52.037 0.108 0.000 0.823 18 A CB 0.316 19.367 19.000 0.084 0.000 0.846 18 A HN -0.268 7.768 8.150 0.065 0.153 0.486 19 L N -3.097 118.200 121.223 0.123 0.000 2.713 19 L HA 0.060 nan 4.340 nan 0.000 0.223 19 L C 1.133 178.046 176.870 0.071 0.000 1.040 19 L CA 1.173 56.079 54.840 0.110 0.000 0.894 19 L CB 1.294 43.394 42.059 0.068 0.000 1.361 19 L HN -0.267 7.830 8.230 0.103 0.195 0.490 20 K N 0.113 120.558 120.400 0.075 0.000 2.144 20 K HA -0.417 nan 4.320 nan 0.000 0.209 20 K C 0.740 177.346 176.600 0.008 0.000 1.047 20 K CA 3.317 59.638 56.287 0.055 0.000 0.927 20 K CB -0.440 32.096 32.500 0.060 0.000 0.716 20 K HN -0.096 8.209 8.250 0.091 0.000 0.454 21 D N -1.397 118.998 120.400 -0.008 0.000 2.194 21 D HA -0.088 nan 4.640 nan 0.000 0.204 21 D C 0.624 176.702 176.300 -0.370 0.000 0.964 21 D CA 1.998 55.944 54.000 -0.090 0.000 0.846 21 D CB 0.115 40.950 40.800 0.059 0.000 0.962 21 D HN -0.190 8.174 8.370 0.031 0.024 0.490 22 L N -1.612 119.413 121.223 -0.330 0.000 2.102 22 L HA -0.006 nan 4.340 nan 0.000 0.202 22 L C -0.183 176.594 176.870 -0.154 0.000 1.076 22 L CA 1.334 55.936 54.840 -0.397 0.000 0.761 22 L CB 1.631 43.637 42.059 -0.088 0.000 0.921 22 L HN -0.524 7.527 8.230 -0.135 0.098 0.444 23 I N -5.514 115.027 120.570 -0.047 0.000 2.447 23 I HA 0.187 nan 4.170 nan 0.000 0.287 23 I C -0.971 175.160 176.117 0.023 0.000 1.023 23 I CA -0.689 60.613 61.300 0.003 0.000 1.083 23 I CB 1.599 39.615 38.000 0.026 0.000 1.245 23 I HN 0.046 8.239 8.210 -0.028 0.000 0.434 24 N N 3.991 122.707 118.700 0.026 0.000 2.333 24 N HA -0.113 nan 4.740 nan 0.000 0.178 24 N C -0.808 174.743 175.510 0.068 0.000 1.018 24 N CA 1.603 54.677 53.050 0.041 0.000 0.882 24 N CB 0.864 39.368 38.487 0.028 0.000 0.984 24 N HN 0.541 8.933 8.380 0.021 0.000 0.434 25 E N -2.242 118.001 120.200 0.072 0.000 2.317 25 E HA 0.543 nan 4.350 nan 0.000 0.270 25 E C -2.270 174.390 176.600 0.101 0.000 0.885 25 E CA -0.843 55.612 56.400 0.092 0.000 0.760 25 E CB 4.060 33.804 29.700 0.073 0.000 1.227 25 E HN -0.571 7.826 8.360 0.061 0.000 0.434 26 A N 1.574 124.483 122.820 0.148 0.000 2.605 26 A HA 0.383 nan 4.320 nan 0.000 0.294 26 A C -2.842 174.863 177.584 0.202 0.000 1.062 26 A CA -0.719 51.387 52.037 0.115 0.000 0.682 26 A CB 3.803 22.822 19.000 0.032 0.000 1.278 26 A HN 0.659 8.922 8.150 0.188 0.000 0.410 27 C N 0.420 119.778 119.300 0.097 0.000 2.347 27 C HA 0.575 nan 4.460 nan 0.000 0.353 27 C C -0.347 174.710 174.990 0.111 0.000 1.273 27 C CA -2.169 56.932 59.018 0.138 0.000 1.861 27 C CB -0.339 27.432 27.740 0.053 0.000 2.420 27 C HN 0.506 8.746 8.230 0.017 0.000 0.542 28 W N 8.706 129.987 121.300 -0.031 0.000 2.314 28 W HA 0.182 nan 4.660 nan 0.000 0.310 28 W C -1.185 175.287 176.519 -0.077 0.000 1.075 28 W CA -2.364 54.952 57.345 -0.047 0.000 1.253 28 W CB 0.593 30.028 29.460 -0.041 0.000 1.238 28 W HN 0.782 9.136 8.180 0.466 0.106 0.440 29 D N 4.959 125.394 120.400 0.059 0.000 2.347 29 D HA 0.379 nan 4.640 nan 0.000 0.235 29 D C -1.035 175.249 176.300 -0.028 0.000 1.149 29 D CA 0.172 54.172 54.000 0.001 0.000 0.850 29 D CB 0.855 41.640 40.800 -0.025 0.000 1.061 29 D HN 0.843 9.209 8.370 -0.007 0.000 0.487 30 I N 5.906 126.421 120.570 -0.093 0.000 2.336 30 I HA 0.504 nan 4.170 nan 0.000 0.292 30 I C -1.578 174.489 176.117 -0.083 0.000 0.991 30 I CA -1.026 60.165 61.300 -0.183 0.000 1.227 30 I CB 1.065 38.704 38.000 -0.600 0.000 1.366 30 I HN 0.621 8.665 8.210 -0.090 0.111 0.466 31 S N 6.131 121.841 115.700 0.016 0.000 2.697 31 S HA 0.422 nan 4.470 nan 0.000 0.289 31 S C 0.121 174.830 174.600 0.181 0.000 1.149 31 S CA -2.064 56.171 58.200 0.059 0.000 0.850 31 S CB 2.190 65.406 63.200 0.026 0.000 1.151 31 S HN 0.499 8.840 8.310 0.051 0.000 0.491 32 S N 3.440 119.236 115.700 0.160 0.000 2.442 32 S HA -0.160 nan 4.470 nan 0.000 0.236 32 S C 0.451 175.102 174.600 0.086 0.000 1.007 32 S CA 3.142 61.477 58.200 0.225 0.000 0.965 32 S CB -0.572 62.708 63.200 0.132 0.000 0.773 32 S HN 0.442 8.811 8.310 0.098 0.000 0.504 33 S N -1.455 114.255 115.700 0.017 0.000 2.436 33 S HA -0.070 nan 4.470 nan 0.000 0.228 33 S C -0.081 174.425 174.600 -0.157 0.000 1.014 33 S CA 0.840 59.008 58.200 -0.055 0.000 0.950 33 S CB 0.721 63.908 63.200 -0.023 0.000 0.784 33 S HN -0.503 7.796 8.310 0.039 0.034 0.504 34 G N -1.269 107.438 108.800 -0.156 0.000 2.320 34 G HA2 -0.170 nan 3.960 nan 0.000 0.274 34 G HA3 -0.170 nan 3.960 nan 0.000 0.274 34 G C -2.777 172.139 174.900 0.026 0.000 1.324 34 G CA -0.436 44.542 45.100 -0.204 0.000 0.957 34 G HN -0.724 7.399 8.290 -0.025 0.152 0.481 35 V N 1.140 121.115 119.914 0.102 0.000 2.383 35 V HA 0.409 nan 4.120 nan 0.000 0.275 35 V C -0.991 175.109 176.094 0.010 0.000 1.036 35 V CA -0.685 61.683 62.300 0.113 0.000 0.889 35 V CB 0.122 32.120 31.823 0.292 0.000 0.985 35 V HN 0.028 8.315 8.190 0.161 0.000 0.459 36 N N 7.113 125.787 118.700 -0.043 0.000 2.269 36 N HA 0.892 nan 4.740 nan 0.000 0.304 36 N C -2.813 172.578 175.510 -0.199 0.000 1.072 36 N CA -0.393 52.587 53.050 -0.117 0.000 0.802 36 N CB 4.389 42.829 38.487 -0.079 0.000 1.348 36 N HN 0.514 8.883 8.380 -0.019 0.000 0.484 37 L N 1.528 122.580 121.223 -0.284 0.000 2.505 37 L HA 0.537 nan 4.340 nan 0.000 0.266 37 L C -3.127 173.582 176.870 -0.268 0.000 0.954 37 L CA -0.422 54.188 54.840 -0.382 0.000 0.852 37 L CB 3.483 45.082 42.059 -0.766 0.000 1.282 37 L HN 0.657 8.735 8.230 -0.254 0.000 0.403 38 Q N 6.139 125.820 119.800 -0.198 0.000 2.304 38 Q HA 0.605 nan 4.340 nan 0.000 0.270 38 Q C -2.393 173.530 176.000 -0.129 0.000 1.035 38 Q CA -1.227 54.488 55.803 -0.147 0.000 0.781 38 Q CB 3.673 32.342 28.738 -0.116 0.000 1.261 38 Q HN 0.489 8.648 8.270 -0.184 0.000 0.444 39 S N 4.647 120.281 115.700 -0.109 0.000 2.570 39 S HA 0.346 nan 4.470 nan 0.000 0.270 39 S C -2.639 171.938 174.600 -0.039 0.000 1.149 39 S CA -0.699 57.458 58.200 -0.071 0.000 0.837 39 S CB 2.700 65.865 63.200 -0.059 0.000 1.124 39 S HN 0.825 9.071 8.310 -0.108 0.000 0.465 40 M N 2.600 122.187 119.600 -0.022 0.000 2.383 40 M HA 0.463 nan 4.480 nan 0.000 0.325 40 M C -1.107 175.263 176.300 0.116 0.000 1.092 40 M CA -1.068 54.241 55.300 0.014 0.000 0.961 40 M CB 3.589 36.109 32.600 -0.133 0.000 1.672 40 M HN 0.322 8.598 8.290 -0.024 0.000 0.438 41 D N 2.050 122.556 120.400 0.177 0.000 2.360 41 D HA 0.048 nan 4.640 nan 0.000 0.242 41 D C 1.093 177.540 176.300 0.245 0.000 1.184 41 D CA 0.034 54.143 54.000 0.182 0.000 0.930 41 D CB 1.606 42.528 40.800 0.202 0.000 1.161 41 D HN -0.093 8.392 8.370 0.191 0.000 0.447 42 S N 1.258 117.049 115.700 0.151 0.000 2.381 42 S HA -0.405 nan 4.470 nan 0.000 0.230 42 S C 1.478 176.090 174.600 0.021 0.000 1.052 42 S CA 3.202 61.456 58.200 0.089 0.000 1.068 42 S CB -0.127 63.098 63.200 0.042 0.000 0.918 42 S HN 0.559 8.931 8.310 0.103 0.000 0.448 43 S N -0.948 114.819 115.700 0.112 0.000 2.561 43 S HA -0.080 nan 4.470 nan 0.000 0.225 43 S C 0.032 174.727 174.600 0.159 0.000 0.977 43 S CA 0.727 58.986 58.200 0.098 0.000 0.926 43 S CB 0.657 63.989 63.200 0.220 0.000 0.769 43 S HN -0.589 8.043 8.310 0.171 -0.220 0.533 44 H N -2.933 116.204 119.070 0.112 0.000 2.899 44 H HA -0.340 nan 4.556 nan 0.000 0.282 44 H C -0.508 174.859 175.328 0.065 0.000 1.198 44 H CA 0.212 56.308 56.048 0.079 0.000 1.140 44 H CB -1.943 27.850 29.762 0.051 0.000 1.317 44 H HN 0.318 8.615 8.280 0.361 0.200 0.375 45 V N -2.204 117.819 119.914 0.182 0.000 2.825 45 V HA -0.032 nan 4.120 nan 0.000 0.246 45 V C -0.490 175.602 176.094 -0.005 0.000 1.068 45 V CA 1.877 64.169 62.300 -0.013 0.000 1.088 45 V CB 1.097 32.719 31.823 -0.334 0.000 0.733 45 V HN -0.225 8.201 8.190 0.258 -0.081 0.468 46 S N -2.385 113.413 115.700 0.163 0.000 2.671 46 S HA 0.844 nan 4.470 nan 0.000 0.299 46 S C -2.474 172.267 174.600 0.235 0.000 1.116 46 S CA -1.815 56.559 58.200 0.290 0.000 0.912 46 S CB 3.640 67.197 63.200 0.596 0.000 1.130 46 S HN -0.010 8.777 8.310 0.244 -0.331 0.501 47 L N -0.618 120.741 121.223 0.227 0.000 2.466 47 L HA 0.762 nan 4.340 nan 0.000 0.258 47 L C -2.548 174.400 176.870 0.129 0.000 0.973 47 L CA -0.014 54.896 54.840 0.116 0.000 0.826 47 L CB 4.022 46.072 42.059 -0.015 0.000 1.372 47 L HN 0.007 8.412 8.230 0.292 0.000 0.409 48 V N 3.562 123.488 119.914 0.020 0.000 2.715 48 V HA 0.720 nan 4.120 nan 0.000 0.310 48 V C -2.207 173.827 176.094 -0.100 0.000 1.054 48 V CA -1.655 60.581 62.300 -0.106 0.000 0.928 48 V CB 2.846 34.568 31.823 -0.168 0.000 1.007 48 V HN 1.039 9.118 8.190 -0.004 0.109 0.437 49 Q N 4.765 124.493 119.800 -0.120 0.000 2.295 49 Q HA 0.676 nan 4.340 nan 0.000 0.259 49 Q C -2.838 173.087 176.000 -0.126 0.000 0.966 49 Q CA -1.051 54.712 55.803 -0.067 0.000 0.763 49 Q CB 3.547 32.348 28.738 0.104 0.000 1.283 49 Q HN 0.334 8.476 8.270 -0.213 0.000 0.445 50 L N 6.892 127.984 121.223 -0.218 0.000 2.329 50 L HA 0.763 nan 4.340 nan 0.000 0.279 50 L C -2.615 174.076 176.870 -0.298 0.000 1.014 50 L CA -1.085 53.587 54.840 -0.280 0.000 0.814 50 L CB 3.634 45.487 42.059 -0.344 0.000 1.257 50 L HN 1.002 8.978 8.230 -0.237 0.112 0.424 51 T N 8.479 122.780 114.554 -0.422 0.000 2.937 51 T HA 0.548 nan 4.350 nan 0.000 0.297 51 T C -1.776 172.754 174.700 -0.283 0.000 0.991 51 T CA 0.328 62.197 62.100 -0.386 0.000 0.990 51 T CB 1.528 70.060 68.868 -0.560 0.000 0.991 51 T HN 0.443 8.386 8.240 -0.495 0.000 0.440 52 L N 6.693 127.859 121.223 -0.095 0.000 2.366 52 L HA 0.511 nan 4.340 nan 0.000 0.266 52 L C -1.097 175.820 176.870 0.078 0.000 1.010 52 L CA -1.129 53.717 54.840 0.010 0.000 0.879 52 L CB 1.094 43.267 42.059 0.192 0.000 1.228 52 L HN 0.894 9.091 8.230 -0.056 0.000 0.439 53 R N 4.537 125.029 120.500 -0.013 0.000 2.570 53 R HA -0.166 nan 4.340 nan 0.000 0.277 53 R C 1.946 178.252 176.300 0.009 0.000 1.039 53 R CA 1.028 57.112 56.100 -0.027 0.000 1.065 53 R CB 0.113 30.390 30.300 -0.038 0.000 0.964 53 R HN 0.889 9.015 8.270 -0.061 0.107 0.428 54 S N 5.606 121.189 115.700 -0.195 0.000 2.420 54 S HA -0.359 nan 4.470 nan 0.000 0.237 54 S C 1.869 176.463 174.600 -0.010 0.000 1.023 54 S CA 3.855 61.785 58.200 -0.450 0.000 0.991 54 S CB -0.431 62.288 63.200 -0.801 0.000 0.792 54 S HN 0.920 8.984 8.310 -0.233 0.106 0.488 55 E N 2.345 122.544 120.200 -0.001 0.000 2.418 55 E HA -0.092 nan 4.350 nan 0.000 0.197 55 E C 1.658 178.281 176.600 0.038 0.000 1.026 55 E CA 1.663 58.085 56.400 0.036 0.000 0.862 55 E CB -0.997 28.708 29.700 0.009 0.000 0.799 55 E HN 0.089 8.390 8.360 -0.042 0.034 0.518 56 G N -2.395 106.405 108.800 0.001 0.000 2.712 56 G HA2 -0.115 nan 3.960 nan 0.000 0.212 56 G HA3 -0.115 nan 3.960 nan 0.000 0.212 56 G C -0.462 174.316 174.900 -0.203 0.000 1.142 56 G CA 0.048 45.065 45.100 -0.138 0.000 0.789 56 G HN -0.000 8.127 8.290 0.026 0.179 0.535 57 F N -1.916 118.065 119.950 0.051 0.000 2.379 57 F HA 0.042 nan 4.527 nan 0.000 0.332 57 F C 0.125 175.980 175.800 0.092 0.000 1.096 57 F CA 0.139 58.203 58.000 0.107 0.000 1.105 57 F CB 1.534 40.667 39.000 0.222 0.000 1.189 57 F HN -0.735 7.614 8.300 0.340 0.155 0.515 58 D N 1.277 121.831 120.400 0.258 0.000 2.183 58 D HA -0.090 nan 4.640 nan 0.000 0.203 58 D C -0.311 176.092 176.300 0.171 0.000 0.969 58 D CA 1.600 55.697 54.000 0.161 0.000 0.842 58 D CB 0.826 41.696 40.800 0.116 0.000 0.957 58 D HN 0.213 8.750 8.370 0.278 0.000 0.484 59 T N -0.359 114.327 114.554 0.220 0.000 2.952 59 T HA 0.231 nan 4.350 nan 0.000 0.305 59 T C -2.573 172.247 174.700 0.201 0.000 1.064 59 T CA -0.175 62.019 62.100 0.158 0.000 1.008 59 T CB 3.127 72.035 68.868 0.068 0.000 1.078 59 T HN -0.628 7.769 8.240 0.300 0.024 0.459 60 Y N 4.480 124.794 120.300 0.022 0.000 2.479 60 Y HA 0.668 nan 4.550 nan 0.000 0.338 60 Y C -2.371 173.526 175.900 -0.007 0.000 1.055 60 Y CA -0.841 57.242 58.100 -0.029 0.000 1.023 60 Y CB 2.970 41.442 38.460 0.020 0.000 1.287 60 Y HN 0.076 8.467 8.280 0.186 0.000 0.447 61 R N 7.663 127.874 120.500 -0.481 0.000 2.515 61 R HA 0.364 nan 4.340 nan 0.000 0.278 61 R C -3.134 173.013 176.300 -0.254 0.000 1.107 61 R CA -0.292 55.670 56.100 -0.231 0.000 0.945 61 R CB 3.972 34.182 30.300 -0.151 0.000 1.219 61 R HN 0.476 8.231 8.270 -0.857 0.000 0.434 62 C N 8.882 128.138 119.300 -0.073 0.000 2.919 62 C HA 0.357 nan 4.460 nan 0.000 0.337 62 C C -0.596 174.415 174.990 0.035 0.000 1.039 62 C CA -1.372 57.653 59.018 0.012 0.000 1.373 62 C CB -0.200 27.567 27.740 0.045 0.000 1.843 62 C HN 0.459 8.691 8.230 0.003 0.000 0.493 63 D N 6.546 126.959 120.400 0.022 0.000 2.077 63 D HA -0.074 nan 4.640 nan 0.000 0.196 63 D C -0.251 176.062 176.300 0.022 0.000 0.986 63 D CA 2.125 56.136 54.000 0.020 0.000 0.829 63 D CB 0.385 41.191 40.800 0.010 0.000 0.983 63 D HN 0.150 8.530 8.370 0.017 0.000 0.453 64 R N -1.218 119.293 120.500 0.018 0.000 2.562 64 R HA 0.255 nan 4.340 nan 0.000 0.298 64 R C -1.164 175.139 176.300 0.004 0.000 0.961 64 R CA -1.201 54.907 56.100 0.012 0.000 0.881 64 R CB 2.151 32.456 30.300 0.009 0.000 1.159 64 R HN -0.125 8.158 8.270 0.020 0.000 0.450 65 N N 1.889 120.589 118.700 -0.000 0.000 2.458 65 N HA 0.012 nan 4.740 nan 0.000 0.258 65 N C -0.399 175.095 175.510 -0.026 0.000 1.219 65 N CA 0.687 53.728 53.050 -0.015 0.000 0.902 65 N CB 0.508 38.991 38.487 -0.007 0.000 1.076 65 N HN 0.141 8.524 8.380 0.005 0.000 0.455 66 L N 2.616 123.805 121.223 -0.056 0.000 2.333 66 L HA 0.354 nan 4.340 nan 0.000 0.269 66 L C -1.497 175.351 176.870 -0.037 0.000 1.010 66 L CA -0.911 53.898 54.840 -0.051 0.000 0.818 66 L CB 3.510 45.517 42.059 -0.088 0.000 1.306 66 L HN 0.155 8.334 8.230 -0.084 0.000 0.430 67 A N 1.811 124.626 122.820 -0.008 0.000 2.605 67 A HA 0.497 nan 4.320 nan 0.000 0.293 67 A C -1.173 176.432 177.584 0.036 0.000 1.216 67 A CA -0.784 51.264 52.037 0.019 0.000 0.742 67 A CB 0.600 19.608 19.000 0.014 0.000 1.170 67 A HN 0.166 8.312 8.150 -0.006 0.000 0.443 68 M N 4.638 124.277 119.600 0.064 0.000 2.080 68 M HA 0.118 nan 4.480 nan 0.000 0.350 68 M C -0.019 176.343 176.300 0.104 0.000 1.173 68 M CA -0.700 54.633 55.300 0.056 0.000 1.052 68 M CB 1.478 34.083 32.600 0.008 0.000 1.577 68 M HN 0.410 8.755 8.290 0.091 0.000 0.455 69 G N 4.192 113.035 108.800 0.072 0.000 2.396 69 G HA2 0.156 nan 3.960 nan 0.000 0.292 69 G HA3 0.156 nan 3.960 nan 0.000 0.292 69 G C -2.071 172.874 174.900 0.076 0.000 1.106 69 G CA -0.129 45.024 45.100 0.089 0.000 1.055 69 G HN 0.390 8.707 8.290 0.047 0.000 0.424 70 V N 5.446 125.438 119.914 0.131 0.000 2.667 70 V HA 0.218 nan 4.120 nan 0.000 0.308 70 V C -1.463 174.698 176.094 0.111 0.000 1.048 70 V CA -1.473 60.869 62.300 0.069 0.000 0.928 70 V CB 2.864 34.648 31.823 -0.066 0.000 1.004 70 V HN 0.386 8.716 8.190 0.233 0.000 0.444 71 N N 3.199 121.935 118.700 0.061 0.000 2.462 71 N HA 0.266 nan 4.740 nan 0.000 0.242 71 N C 1.207 176.765 175.510 0.079 0.000 1.010 71 N CA -0.977 52.114 53.050 0.069 0.000 0.939 71 N CB 0.191 38.703 38.487 0.042 0.000 1.127 71 N HN 0.388 8.782 8.380 0.023 0.000 0.509 72 L N 5.147 126.447 121.223 0.128 0.000 2.127 72 L HA -0.434 nan 4.340 nan 0.000 0.211 72 L C 1.489 178.413 176.870 0.090 0.000 1.089 72 L CA 3.267 58.196 54.840 0.149 0.000 0.757 72 L CB -0.521 41.649 42.059 0.185 0.000 0.899 72 L HN 0.470 8.781 8.230 0.135 0.000 0.434 73 T N 1.389 115.982 114.554 0.065 0.000 2.674 73 T HA -0.370 nan 4.350 nan 0.000 0.265 73 T C 2.135 176.855 174.700 0.035 0.000 1.039 73 T CA 4.910 67.037 62.100 0.045 0.000 1.150 73 T CB -0.684 68.206 68.868 0.037 0.000 0.864 73 T HN -0.194 8.198 8.240 0.066 -0.112 0.427 74 S N 2.775 118.493 115.700 0.030 0.000 2.368 74 S HA -0.344 nan 4.470 nan 0.000 0.225 74 S C 1.720 176.323 174.600 0.006 0.000 1.030 74 S CA 3.208 61.419 58.200 0.018 0.000 0.999 74 S CB -0.177 63.033 63.200 0.017 0.000 0.844 74 S HN -0.509 8.097 8.310 0.035 -0.275 0.459 75 M N 1.736 121.337 119.600 0.002 0.000 2.213 75 M HA -0.347 nan 4.480 nan 0.000 0.263 75 M C 1.449 177.747 176.300 -0.003 0.000 1.062 75 M CA 3.338 58.623 55.300 -0.023 0.000 1.105 75 M CB 0.147 32.710 32.600 -0.062 0.000 1.385 75 M HN 0.016 8.315 8.290 0.016 0.000 0.417 76 S N -0.247 115.466 115.700 0.022 0.000 2.383 76 S HA -0.318 nan 4.470 nan 0.000 0.227 76 S C 2.056 176.652 174.600 -0.007 0.000 1.026 76 S CA 3.575 61.786 58.200 0.020 0.000 0.981 76 S CB -0.371 62.852 63.200 0.037 0.000 0.818 76 S HN 0.004 8.134 8.310 0.035 0.202 0.472 77 K N 0.221 120.618 120.400 -0.005 0.000 2.148 77 K HA -0.231 nan 4.320 nan 0.000 0.204 77 K C 2.280 178.849 176.600 -0.052 0.000 1.050 77 K CA 2.882 59.161 56.287 -0.014 0.000 0.942 77 K CB -0.145 32.358 32.500 0.004 0.000 0.724 77 K HN -0.494 7.674 8.250 0.006 0.085 0.446 78 I N -1.260 119.267 120.570 -0.071 0.000 2.286 78 I HA -0.269 nan 4.170 nan 0.000 0.245 78 I C 1.853 177.892 176.117 -0.130 0.000 1.104 78 I CA 3.044 64.241 61.300 -0.172 0.000 1.397 78 I CB 0.595 38.524 38.000 -0.118 0.000 1.072 78 I HN -0.535 7.542 8.210 -0.040 0.108 0.417 79 L N -0.851 120.329 121.223 -0.071 0.000 2.275 79 L HA -0.309 nan 4.340 nan 0.000 0.215 79 L C 1.939 178.681 176.870 -0.214 0.000 1.119 79 L CA 2.702 57.456 54.840 -0.144 0.000 0.790 79 L CB -0.512 41.499 42.059 -0.080 0.000 0.919 79 L HN -0.000 8.201 8.230 -0.047 0.000 0.443 80 K N -2.021 118.301 120.400 -0.130 0.000 2.515 80 K HA -0.171 nan 4.320 nan 0.000 0.196 80 K C 0.792 177.326 176.600 -0.110 0.000 1.038 80 K CA 2.178 58.403 56.287 -0.104 0.000 0.967 80 K CB -0.506 31.963 32.500 -0.051 0.000 0.780 80 K HN -0.437 7.732 8.250 -0.094 0.025 0.483 81 C N -2.278 116.937 119.300 -0.142 0.000 2.618 81 C HA 0.045 nan 4.460 nan 0.000 0.264 81 C C -0.063 174.861 174.990 -0.111 0.000 1.334 81 C CA -0.781 58.212 59.018 -0.042 0.000 1.731 81 C CB -1.004 26.730 27.740 -0.010 0.000 1.852 81 C HN -0.652 7.286 8.230 -0.178 0.186 0.566 82 A N 0.265 122.783 122.820 -0.503 0.000 2.310 82 A HA 0.292 nan 4.320 nan 0.000 0.299 82 A C -0.811 176.585 177.584 -0.313 0.000 1.147 82 A CA -1.289 50.312 52.037 -0.727 0.000 0.818 82 A CB 1.403 19.599 19.000 -1.340 0.000 1.096 82 A HN -0.327 7.347 8.150 -0.490 0.182 0.495 83 G N -0.046 108.640 108.800 -0.188 0.000 2.547 83 G HA2 0.046 nan 3.960 nan 0.000 0.291 83 G HA3 0.046 nan 3.960 nan 0.000 0.291 83 G C 0.186 175.019 174.900 -0.111 0.000 1.211 83 G CA -1.611 43.429 45.100 -0.101 0.000 0.950 83 G HN -0.077 8.444 8.290 -0.171 -0.334 0.504 84 N N -1.543 117.115 118.700 -0.070 0.000 2.494 84 N HA -0.143 nan 4.740 nan 0.000 0.182 84 N C 1.092 176.577 175.510 -0.043 0.000 1.076 84 N CA 2.144 55.158 53.050 -0.059 0.000 0.908 84 N CB 0.279 38.742 38.487 -0.040 0.000 0.967 84 N HN 0.374 8.723 8.380 -0.053 0.000 0.449 85 E N -2.505 117.675 120.200 -0.033 0.000 2.498 85 E HA 0.122 nan 4.350 nan 0.000 0.203 85 E C -0.961 175.635 176.600 -0.006 0.000 1.013 85 E CA -0.412 55.979 56.400 -0.015 0.000 0.927 85 E CB 0.375 30.072 29.700 -0.004 0.000 1.012 85 E HN -0.082 8.203 8.360 -0.035 0.054 0.482 86 D N 0.631 121.019 120.400 -0.019 0.000 2.382 86 D HA -0.003 nan 4.640 nan 0.000 0.240 86 D C -1.240 175.078 176.300 0.031 0.000 1.146 86 D CA 1.117 55.124 54.000 0.012 0.000 0.897 86 D CB 0.797 41.591 40.800 -0.010 0.000 1.197 86 D HN -0.730 7.557 8.370 -0.048 0.054 0.432 87 I N 0.724 121.339 120.570 0.074 0.000 2.304 87 I HA 0.232 nan 4.170 nan 0.000 0.291 87 I C -0.339 175.865 176.117 0.146 0.000 1.018 87 I CA -0.285 61.067 61.300 0.088 0.000 1.260 87 I CB 0.396 38.443 38.000 0.078 0.000 1.390 87 I HN -0.274 7.988 8.210 0.087 0.000 0.475 88 I N 9.337 130.001 120.570 0.155 0.000 2.331 88 I HA 0.272 nan 4.170 nan 0.000 0.292 88 I C -1.293 174.940 176.117 0.192 0.000 0.998 88 I CA -0.604 60.839 61.300 0.238 0.000 1.267 88 I CB 1.090 39.220 38.000 0.217 0.000 1.386 88 I HN 0.429 8.710 8.210 0.120 0.000 0.476 89 T N 9.229 123.872 114.554 0.148 0.000 2.792 89 T HA 0.683 nan 4.350 nan 0.000 0.280 89 T C -1.291 173.395 174.700 -0.024 0.000 0.990 89 T CA -0.592 61.530 62.100 0.036 0.000 0.960 89 T CB 0.889 69.747 68.868 -0.017 0.000 0.939 89 T HN 0.266 8.616 8.240 0.183 0.000 0.439 90 L N 6.118 127.269 121.223 -0.120 0.000 2.317 90 L HA 0.846 nan 4.340 nan 0.000 0.281 90 L C -1.838 174.745 176.870 -0.478 0.000 1.024 90 L CA -0.936 53.797 54.840 -0.178 0.000 0.810 90 L CB 1.789 43.837 42.059 -0.018 0.000 1.240 90 L HN 0.928 9.066 8.230 -0.153 0.000 0.427 91 R N 2.880 123.191 120.500 -0.315 0.000 2.522 91 R HA 0.690 nan 4.340 nan 0.000 0.283 91 R C -2.649 173.578 176.300 -0.121 0.000 1.074 91 R CA -0.752 55.143 56.100 -0.341 0.000 0.925 91 R CB 4.064 34.219 30.300 -0.241 0.000 1.205 91 R HN 0.767 8.937 8.270 -0.165 0.000 0.436 92 A N 5.507 128.314 122.820 -0.021 0.000 2.498 92 A HA 0.713 nan 4.320 nan 0.000 0.298 92 A C -2.400 175.215 177.584 0.052 0.000 1.075 92 A CA -1.366 50.716 52.037 0.076 0.000 0.714 92 A CB 3.881 22.999 19.000 0.196 0.000 1.299 92 A HN 1.110 9.098 8.150 -0.088 0.110 0.407 93 E N 0.632 120.846 120.200 0.025 0.000 2.222 93 E HA 0.229 nan 4.350 nan 0.000 0.272 93 E C 0.573 177.184 176.600 0.019 0.000 0.982 93 E CA -1.744 54.664 56.400 0.012 0.000 0.842 93 E CB 1.861 31.558 29.700 -0.005 0.000 1.144 93 E HN 0.485 8.856 8.360 0.019 0.000 0.397 94 D N 2.559 122.968 120.400 0.013 0.000 2.097 94 D HA -0.208 nan 4.640 nan 0.000 0.195 94 D C 0.430 176.734 176.300 0.006 0.000 0.989 94 D CA 2.776 56.782 54.000 0.010 0.000 0.827 94 D CB -0.406 40.399 40.800 0.007 0.000 0.966 94 D HN 0.551 8.927 8.370 0.010 0.000 0.456 95 N N -1.894 116.807 118.700 0.002 0.000 2.322 95 N HA 0.097 nan 4.740 nan 0.000 0.216 95 N C -1.462 174.048 175.510 -0.000 0.000 1.144 95 N CA -0.127 52.923 53.050 0.001 0.000 0.830 95 N CB 0.179 38.665 38.487 -0.001 0.000 1.034 95 N HN 0.071 8.451 8.380 0.001 0.000 0.484 96 A N 0.248 123.069 122.820 0.001 0.000 2.310 96 A HA 0.093 nan 4.320 nan 0.000 0.299 96 A C -0.921 176.663 177.584 0.000 0.000 1.147 96 A CA 0.129 52.165 52.037 -0.001 0.000 0.818 96 A CB 0.749 19.748 19.000 -0.001 0.000 1.096 96 A HN -0.783 7.176 8.150 0.005 0.194 0.495 97 D N 1.252 121.650 120.400 -0.003 0.000 2.340 97 D HA 0.046 nan 4.640 nan 0.000 0.217 97 D C -1.121 175.175 176.300 -0.006 0.000 1.081 97 D CA 0.448 54.447 54.000 -0.002 0.000 0.842 97 D CB 0.933 41.732 40.800 -0.002 0.000 0.934 97 D HN 0.316 8.683 8.370 -0.005 0.000 0.511 98 T N -5.257 109.292 114.554 -0.009 0.000 2.883 98 T HA 0.726 nan 4.350 nan 0.000 0.296 98 T C -2.497 172.194 174.700 -0.015 0.000 1.117 98 T CA -2.662 59.429 62.100 -0.015 0.000 1.006 98 T CB 3.824 72.682 68.868 -0.017 0.000 1.191 98 T HN -0.902 7.249 8.240 -0.007 0.085 0.508 99 L N 0.260 121.468 121.223 -0.026 0.000 2.365 99 L HA 0.790 nan 4.340 nan 0.000 0.273 99 L C -2.754 174.095 176.870 -0.035 0.000 1.000 99 L CA -1.762 53.062 54.840 -0.027 0.000 0.819 99 L CB 4.031 46.054 42.059 -0.061 0.000 1.284 99 L HN 0.576 8.682 8.230 -0.029 0.107 0.418 100 A N 5.500 128.295 122.820 -0.043 0.000 2.303 100 A HA 0.787 nan 4.320 nan 0.000 0.320 100 A C -2.252 175.286 177.584 -0.076 0.000 1.192 100 A CA -1.900 50.099 52.037 -0.063 0.000 0.821 100 A CB 1.509 20.462 19.000 -0.078 0.000 1.188 100 A HN 0.649 8.777 8.150 -0.036 0.000 0.492 101 L N 4.481 125.651 121.223 -0.088 0.000 2.325 101 L HA 0.630 nan 4.340 nan 0.000 0.281 101 L C -1.359 175.330 176.870 -0.301 0.000 1.004 101 L CA -0.488 54.282 54.840 -0.116 0.000 0.823 101 L CB 1.947 43.978 42.059 -0.047 0.000 1.236 101 L HN 0.167 8.351 8.230 -0.077 0.000 0.415 102 V N 4.167 123.959 119.914 -0.202 0.000 2.378 102 V HA 0.581 nan 4.120 nan 0.000 0.288 102 V C -0.989 175.105 176.094 0.000 0.000 1.016 102 V CA -1.031 61.148 62.300 -0.203 0.000 0.840 102 V CB 1.003 32.772 31.823 -0.091 0.000 0.994 102 V HN 0.619 8.767 8.190 -0.071 0.000 0.431 103 F N 7.240 127.245 119.950 0.092 0.000 2.420 103 F HA 0.561 nan 4.527 nan 0.000 0.342 103 F C -0.866 174.966 175.800 0.053 0.000 1.113 103 F CA -3.737 54.307 58.000 0.073 0.000 1.059 103 F CB 1.194 40.250 39.000 0.094 0.000 1.128 103 F HN 1.122 9.126 8.300 -0.307 0.111 0.475 104 E N 2.980 123.316 120.200 0.227 0.000 2.145 104 E HA 0.487 nan 4.350 nan 0.000 0.262 104 E C -1.091 175.572 176.600 0.105 0.000 0.883 104 E CA -1.722 54.755 56.400 0.129 0.000 0.748 104 E CB 2.162 31.913 29.700 0.086 0.000 1.140 104 E HN 0.070 8.569 8.360 0.232 0.000 0.417 105 A N 7.724 130.600 122.820 0.093 0.000 2.520 105 A HA 0.039 nan 4.320 nan 0.000 0.245 105 A C -1.537 176.075 177.584 0.046 0.000 1.072 105 A CA -1.505 50.571 52.037 0.065 0.000 0.761 105 A CB -1.078 17.957 19.000 0.059 0.000 1.004 105 A HN 0.377 8.586 8.150 0.099 0.000 0.499 110 K N 1.905 122.326 120.400 0.033 0.000 2.358 110 K HA 0.386 nan 4.320 nan 0.000 0.260 110 K C -1.927 174.707 176.600 0.057 0.000 0.956 110 K CA -0.501 55.812 56.287 0.044 0.000 0.834 110 K CB 0.656 33.190 32.500 0.057 0.000 1.102 110 K HN -0.258 8.014 8.250 0.036 0.000 0.431 111 V N 5.107 125.047 119.914 0.042 0.000 2.483 111 V HA 0.494 nan 4.120 nan 0.000 0.297 111 V C -1.003 175.102 176.094 0.019 0.000 1.027 111 V CA -0.899 61.424 62.300 0.039 0.000 0.855 111 V CB 1.486 33.313 31.823 0.007 0.000 0.995 111 V HN 0.481 8.686 8.190 0.026 0.000 0.424 112 S N 7.668 123.395 115.700 0.045 0.000 2.482 112 S HA 0.373 nan 4.470 nan 0.000 0.303 112 S C -2.084 172.384 174.600 -0.219 0.000 1.091 112 S CA -0.748 57.432 58.200 -0.034 0.000 1.057 112 S CB 2.325 65.674 63.200 0.248 0.000 1.031 112 S HN 0.863 9.127 8.310 0.108 0.110 0.485 113 D N 4.664 124.842 120.400 -0.370 0.000 2.593 113 D HA 0.383 nan 4.640 nan 0.000 0.251 113 D C -1.652 174.321 176.300 -0.546 0.000 1.140 113 D CA -0.729 53.055 54.000 -0.359 0.000 0.855 113 D CB 2.386 43.043 40.800 -0.238 0.000 1.267 113 D HN 0.188 8.302 8.370 -0.426 0.000 0.532 114 Y N 3.142 123.252 120.300 -0.316 0.000 2.485 114 Y HA 0.221 nan 4.550 nan 0.000 0.345 114 Y C -1.430 174.373 175.900 -0.161 0.000 0.998 114 Y CA -1.265 56.706 58.100 -0.215 0.000 1.059 114 Y CB 4.033 42.355 38.460 -0.230 0.000 1.234 114 Y HN 0.762 8.939 8.280 -0.171 0.000 0.461 115 E N 3.373 123.587 120.200 0.024 0.000 2.402 115 E HA 0.368 nan 4.350 nan 0.000 0.244 115 E C -1.601 175.007 176.600 0.014 0.000 0.945 115 E CA -1.418 54.977 56.400 -0.008 0.000 0.774 115 E CB 1.765 31.442 29.700 -0.038 0.000 1.296 115 E HN 0.226 8.611 8.360 0.041 0.000 0.414 116 M N 7.859 127.464 119.600 0.008 0.000 2.120 116 M HA 0.149 nan 4.480 nan 0.000 0.354 116 M C -1.298 174.995 176.300 -0.013 0.000 1.287 116 M CA -0.143 55.157 55.300 0.000 0.000 1.103 116 M CB 1.747 34.334 32.600 -0.022 0.000 1.623 116 M HN 0.645 8.933 8.290 -0.003 0.000 0.471 117 K N 5.572 125.969 120.400 -0.005 0.000 2.326 117 K HA 0.223 nan 4.320 nan 0.000 0.275 117 K C -0.341 176.253 176.600 -0.010 0.000 1.018 117 K CA 0.661 56.945 56.287 -0.006 0.000 0.962 117 K CB 0.217 32.718 32.500 0.001 0.000 0.953 117 K HN 0.359 8.611 8.250 0.004 0.000 0.475 118 L N 1.253 122.470 121.223 -0.009 0.000 2.635 118 L HA 0.575 nan 4.340 nan 0.000 0.250 118 L C -0.100 176.775 176.870 0.007 0.000 1.117 118 L CA -1.275 53.562 54.840 -0.006 0.000 0.834 118 L CB 1.671 43.725 42.059 -0.008 0.000 1.544 118 L HN 0.325 8.551 8.230 -0.007 0.000 0.511 119 M N -4.472 115.138 119.600 0.017 0.000 2.773 119 M HA 0.311 nan 4.480 nan 0.000 0.270 119 M C -2.332 173.985 176.300 0.028 0.000 1.238 119 M CA -0.990 54.324 55.300 0.023 0.000 0.832 119 M CB 3.654 36.270 32.600 0.027 0.000 1.672 119 M HN 0.648 8.856 8.290 0.020 0.095 0.480 120 D N -0.029 120.386 120.400 0.025 0.000 2.304 120 D HA 0.249 nan 4.640 nan 0.000 0.250 120 D C -0.777 175.542 176.300 0.032 0.000 1.107 120 D CA 0.226 54.242 54.000 0.026 0.000 0.885 120 D CB 0.395 41.207 40.800 0.020 0.000 1.192 120 D HN 0.010 8.393 8.370 0.023 0.000 0.436 121 L N 1.136 122.379 121.223 0.034 0.000 2.436 121 L HA 0.178 nan 4.340 nan 0.000 0.268 121 L C -0.309 176.580 176.870 0.031 0.000 0.974 121 L CA -0.572 54.290 54.840 0.038 0.000 0.826 121 L CB 2.600 44.688 42.059 0.049 0.000 1.291 121 L HN 0.032 8.280 8.230 0.031 0.000 0.406 122 D N 5.061 125.480 120.400 0.031 0.000 2.639 122 D HA 0.050 nan 4.640 nan 0.000 0.233 122 D C -0.356 175.962 176.300 0.029 0.000 1.161 122 D CA -0.449 53.568 54.000 0.027 0.000 1.003 122 D CB -0.708 40.109 40.800 0.028 0.000 1.034 122 D HN 0.120 8.511 8.370 0.035 0.000 0.514 123 V N 0.544 120.471 119.914 0.021 0.000 3.376 123 V HA -0.034 nan 4.120 nan 0.000 0.303 123 V C -1.059 175.033 176.094 -0.002 0.000 1.100 123 V CA 0.252 62.559 62.300 0.012 0.000 1.126 123 V CB 0.805 32.629 31.823 0.002 0.000 1.085 123 V HN -0.360 7.796 8.190 0.020 0.046 0.480 124 E N 1.988 122.173 120.200 -0.025 0.000 2.265 124 E HA 0.179 nan 4.350 nan 0.000 0.262 124 E C -1.500 175.052 176.600 -0.081 0.000 0.889 124 E CA -0.367 56.004 56.400 -0.048 0.000 0.789 124 E CB 1.622 31.286 29.700 -0.060 0.000 1.221 124 E HN 0.092 8.432 8.360 -0.033 0.000 0.414 125 Q N 3.557 123.314 119.800 -0.072 0.000 2.309 125 Q HA 0.436 nan 4.340 nan 0.000 0.264 125 Q C -0.501 175.443 176.000 -0.094 0.000 1.008 125 Q CA -1.169 54.582 55.803 -0.087 0.000 0.853 125 Q CB 2.465 31.162 28.738 -0.070 0.000 1.314 125 Q HN 0.191 8.427 8.270 -0.056 0.000 0.448 126 L N 1.332 122.484 121.223 -0.119 0.000 2.325 126 L HA 0.278 nan 4.340 nan 0.000 0.279 126 L C 0.468 177.271 176.870 -0.113 0.000 1.054 126 L CA -0.598 54.169 54.840 -0.123 0.000 0.804 126 L CB 0.876 42.837 42.059 -0.163 0.000 1.200 126 L HN 0.294 8.747 8.230 -0.132 -0.302 0.436 127 G N 1.187 109.933 108.800 -0.091 0.000 2.457 127 G HA2 0.130 nan 3.960 nan 0.000 0.316 127 G HA3 0.130 nan 3.960 nan 0.000 0.316 127 G C -0.755 174.095 174.900 -0.083 0.000 1.030 127 G CA -0.365 44.691 45.100 -0.074 0.000 1.073 127 G HN 0.246 8.486 8.290 -0.083 0.000 0.430 128 I N 6.391 126.903 120.570 -0.096 0.000 2.337 128 I HA 0.121 nan 4.170 nan 0.000 0.285 128 I C -1.205 174.893 176.117 -0.032 0.000 1.041 128 I CA -2.480 58.766 61.300 -0.091 0.000 1.199 128 I CB 0.377 38.264 38.000 -0.187 0.000 1.370 128 I HN -0.117 8.037 8.210 -0.094 0.000 0.470 129 P HA 0.098 nan 4.420 nan 0.000 0.274 129 P C -1.218 176.080 177.300 -0.004 0.000 1.231 129 P CA -0.793 62.297 63.100 -0.018 0.000 0.790 129 P CB 0.751 32.432 31.700 -0.031 0.000 0.951 130 E N 0.630 120.827 120.200 -0.006 0.000 2.366 130 E HA -0.050 nan 4.350 nan 0.000 0.266 130 E C -0.700 175.871 176.600 -0.048 0.000 1.015 130 E CA 0.646 57.046 56.400 -0.000 0.000 0.906 130 E CB 0.356 30.055 29.700 -0.003 0.000 0.979 130 E HN 0.135 8.489 8.360 -0.010 0.000 0.443 131 Q N 3.439 123.190 119.800 -0.082 0.000 2.416 131 Q HA 0.196 nan 4.340 nan 0.000 0.279 131 Q C -1.372 174.497 176.000 -0.218 0.000 1.101 131 Q CA -1.052 54.597 55.803 -0.256 0.000 0.830 131 Q CB 2.248 30.609 28.738 -0.628 0.000 1.402 131 Q HN 0.142 8.415 8.270 0.004 0.000 0.445 132 E N 1.854 121.910 120.200 -0.241 0.000 2.141 132 E HA 0.242 nan 4.350 nan 0.000 0.259 132 E C -1.275 175.235 176.600 -0.149 0.000 0.883 132 E CA -0.624 55.718 56.400 -0.096 0.000 0.744 132 E CB 0.791 30.458 29.700 -0.055 0.000 1.150 132 E HN 0.255 8.453 8.360 -0.270 0.000 0.420 133 Y N 3.435 123.727 120.300 -0.013 0.000 2.326 133 Y HA -0.019 nan 4.550 nan 0.000 0.333 133 Y C 0.748 176.642 175.900 -0.010 0.000 1.240 133 Y CA 0.081 58.176 58.100 -0.008 0.000 1.365 133 Y CB 0.700 39.152 38.460 -0.013 0.000 1.289 133 Y HN 0.294 8.768 8.280 0.323 0.000 0.548 134 S N 0.959 116.747 115.700 0.147 0.000 2.402 134 S HA -0.109 nan 4.470 nan 0.000 0.229 134 S C -0.470 174.170 174.600 0.067 0.000 1.021 134 S CA 2.740 60.986 58.200 0.077 0.000 0.974 134 S CB 0.678 63.913 63.200 0.059 0.000 0.800 134 S HN 0.284 8.699 8.310 0.175 0.000 0.484 135 C N -0.726 118.626 119.300 0.087 0.000 2.608 135 C HA 0.428 nan 4.460 nan 0.000 0.325 135 C C -2.096 172.896 174.990 0.003 0.000 1.147 135 C CA 0.128 59.165 59.018 0.032 0.000 1.359 135 C CB 3.120 30.866 27.740 0.010 0.000 1.912 135 C HN 0.038 8.333 8.230 0.144 0.022 0.466 136 V N 5.753 125.653 119.914 -0.023 0.000 2.447 136 V HA 0.586 nan 4.120 nan 0.000 0.292 136 V C -1.664 174.388 176.094 -0.071 0.000 1.021 136 V CA -0.555 61.703 62.300 -0.069 0.000 0.850 136 V CB 2.552 34.343 31.823 -0.053 0.000 1.005 136 V HN 0.435 8.616 8.190 -0.014 0.000 0.426 137 V N 8.497 128.354 119.914 -0.096 0.000 2.398 137 V HA 0.613 nan 4.120 nan 0.000 0.286 137 V C -1.758 174.272 176.094 -0.107 0.000 1.026 137 V CA -1.802 60.452 62.300 -0.078 0.000 0.868 137 V CB 1.174 32.965 31.823 -0.054 0.000 0.982 137 V HN 1.019 9.025 8.190 -0.126 0.109 0.443 138 K N 7.855 128.208 120.400 -0.079 0.000 2.206 138 K HA 0.936 nan 4.320 nan 0.000 0.264 138 K C -1.976 174.589 176.600 -0.058 0.000 0.967 138 K CA -1.138 55.094 56.287 -0.091 0.000 0.844 138 K CB 2.706 35.163 32.500 -0.071 0.000 1.099 138 K HN 0.869 9.086 8.250 -0.054 0.000 0.441 139 M N 1.942 121.500 119.600 -0.071 0.000 2.732 139 M HA 0.505 nan 4.480 nan 0.000 0.272 139 M C -3.275 173.013 176.300 -0.020 0.000 1.203 139 M CA -1.724 53.563 55.300 -0.021 0.000 0.841 139 M CB 2.050 34.664 32.600 0.023 0.000 1.685 139 M HN 0.610 8.830 8.290 -0.116 0.000 0.492 140 P HA -0.003 nan 4.420 nan 0.000 0.263 140 P C 0.219 177.561 177.300 0.069 0.000 1.195 140 P CA 0.300 63.419 63.100 0.033 0.000 0.762 140 P CB -0.514 31.208 31.700 0.036 0.000 0.799 141 S N 6.735 122.488 115.700 0.089 0.000 2.399 141 S HA -0.372 nan 4.470 nan 0.000 0.231 141 S C 2.129 176.844 174.600 0.191 0.000 1.022 141 S CA 3.474 61.785 58.200 0.186 0.000 0.983 141 S CB -0.338 63.022 63.200 0.267 0.000 0.803 141 S HN 0.081 8.308 8.310 0.070 0.125 0.480 142 G N 0.766 109.633 108.800 0.112 0.000 2.408 142 G HA2 -0.322 nan 3.960 nan 0.000 0.217 142 G HA3 -0.322 nan 3.960 nan 0.000 0.217 142 G C 0.754 175.676 174.900 0.037 0.000 1.150 142 G CA 1.741 46.880 45.100 0.066 0.000 0.776 142 G HN 0.407 8.732 8.290 0.094 0.022 0.542 143 E N 2.155 122.384 120.200 0.048 0.000 2.051 143 E HA -0.299 nan 4.350 nan 0.000 0.192 143 E C 1.546 178.145 176.600 -0.001 0.000 0.991 143 E CA 1.883 58.293 56.400 0.016 0.000 0.799 143 E CB -0.562 29.158 29.700 0.034 0.000 0.748 143 E HN -0.493 7.809 8.360 0.063 0.096 0.449 144 F N 0.273 120.163 119.950 -0.100 0.000 2.102 144 F HA -0.358 nan 4.527 nan 0.000 0.298 144 F C 1.159 176.877 175.800 -0.137 0.000 1.105 144 F CA 2.868 60.778 58.000 -0.150 0.000 1.239 144 F CB -0.216 38.743 39.000 -0.068 0.000 0.991 144 F HN -0.277 8.152 8.300 0.215 0.000 0.474 145 A N -1.256 121.494 122.820 -0.118 0.000 1.908 145 A HA -0.437 nan 4.320 nan 0.000 0.218 145 A C 1.826 179.258 177.584 -0.253 0.000 1.181 145 A CA 3.310 55.223 52.037 -0.206 0.000 0.627 145 A CB -0.988 17.983 19.000 -0.049 0.000 0.818 145 A HN 0.208 8.409 8.150 0.086 0.000 0.445 146 R N -1.003 119.386 120.500 -0.185 0.000 2.080 146 R HA -0.315 nan 4.340 nan 0.000 0.236 146 R C 2.154 178.299 176.300 -0.259 0.000 1.137 146 R CA 2.685 58.678 56.100 -0.179 0.000 0.943 146 R CB -0.480 29.748 30.300 -0.121 0.000 0.846 146 R HN -0.278 7.916 8.270 -0.127 0.000 0.431 147 I N -0.840 119.535 120.570 -0.325 0.000 2.151 147 I HA -0.628 nan 4.170 nan 0.000 0.243 147 I C 1.864 177.729 176.117 -0.419 0.000 1.080 147 I CA 4.457 65.515 61.300 -0.404 0.000 1.339 147 I CB -0.314 37.306 38.000 -0.633 0.000 1.039 147 I HN -0.351 7.677 8.210 -0.305 0.000 0.409 148 C N -2.032 116.955 119.300 -0.521 0.000 2.432 148 C HA -0.376 nan 4.460 nan 0.000 0.277 148 C C 2.121 176.896 174.990 -0.357 0.000 1.249 148 C CA 3.743 62.489 59.018 -0.453 0.000 1.725 148 C CB -2.016 25.381 27.740 -0.573 0.000 2.028 148 C HN -0.211 7.638 8.230 -0.634 0.000 0.477 149 R N -0.046 120.248 120.500 -0.343 0.000 2.083 149 R HA -0.429 nan 4.340 nan 0.000 0.237 149 R C 1.958 177.944 176.300 -0.524 0.000 1.137 149 R CA 3.565 59.469 56.100 -0.327 0.000 0.951 149 R CB -0.215 29.945 30.300 -0.234 0.000 0.851 149 R HN -0.312 7.750 8.270 -0.345 0.000 0.434 150 D N -0.521 119.596 120.400 -0.472 0.000 2.077 150 D HA -0.187 nan 4.640 nan 0.000 0.196 150 D C 2.777 178.814 176.300 -0.439 0.000 0.986 150 D CA 3.114 56.791 54.000 -0.537 0.000 0.829 150 D CB -0.255 40.381 40.800 -0.272 0.000 0.983 150 D HN -0.163 7.994 8.370 -0.356 0.000 0.453 151 L N -1.231 119.832 121.223 -0.268 0.000 2.263 151 L HA -0.415 nan 4.340 nan 0.000 0.216 151 L C 1.995 178.779 176.870 -0.144 0.000 1.111 151 L CA 2.850 57.598 54.840 -0.154 0.000 0.773 151 L CB -0.756 41.246 42.059 -0.095 0.000 0.906 151 L HN -0.017 8.054 8.230 -0.266 0.000 0.439 152 S N -0.956 114.607 115.700 -0.227 0.000 2.399 152 S HA -0.307 nan 4.470 nan 0.000 0.231 152 S C 1.722 176.313 174.600 -0.015 0.000 1.022 152 S CA 2.771 60.887 58.200 -0.140 0.000 0.983 152 S CB -0.174 62.922 63.200 -0.173 0.000 0.803 152 S HN -0.366 7.709 8.310 -0.322 0.041 0.480 153 H N -0.805 118.229 119.070 -0.060 0.000 2.495 153 H HA -0.141 nan 4.556 nan 0.000 0.287 153 H C 0.777 176.085 175.328 -0.034 0.000 1.033 153 H CA 1.700 57.719 56.048 -0.047 0.000 1.307 153 H CB 0.413 30.148 29.762 -0.046 0.000 1.401 153 H HN -0.165 7.749 8.280 -0.389 0.132 0.555 154 I N -4.432 116.176 120.570 0.064 0.000 2.585 154 I HA -0.074 nan 4.170 nan 0.000 0.254 154 I C -0.083 176.047 176.117 0.021 0.000 1.129 154 I CA 0.147 61.467 61.300 0.033 0.000 1.455 154 I CB 0.592 38.599 38.000 0.011 0.000 1.111 154 I HN -0.737 7.313 8.210 0.008 0.164 0.433 155 G N -2.931 105.875 108.800 0.011 0.000 2.488 155 G HA2 0.026 nan 3.960 nan 0.000 0.301 155 G HA3 0.026 nan 3.960 nan 0.000 0.301 155 G C -1.628 173.275 174.900 0.005 0.000 1.339 155 G CA 0.393 45.499 45.100 0.010 0.000 0.803 155 G HN -0.469 7.821 8.290 -0.000 0.000 0.482 156 D N -0.207 120.201 120.400 0.012 0.000 2.149 156 D HA -0.090 nan 4.640 nan 0.000 0.206 156 D C -0.670 175.649 176.300 0.032 0.000 0.967 156 D CA 2.729 56.740 54.000 0.018 0.000 0.848 156 D CB 0.903 41.721 40.800 0.029 0.000 0.998 156 D HN 0.416 8.794 8.370 0.015 0.000 0.474 157 A N -3.424 119.417 122.820 0.036 0.000 2.294 157 A HA 0.675 nan 4.320 nan 0.000 0.330 157 A C -2.479 175.136 177.584 0.051 0.000 1.133 157 A CA -1.063 51.005 52.037 0.052 0.000 0.836 157 A CB 2.362 21.385 19.000 0.038 0.000 1.190 157 A HN -0.457 7.709 8.150 0.027 0.000 0.492 158 V N 0.231 120.196 119.914 0.086 0.000 2.604 158 V HA 0.630 nan 4.120 nan 0.000 0.305 158 V C -1.998 174.142 176.094 0.078 0.000 1.043 158 V CA -1.782 60.585 62.300 0.111 0.000 0.888 158 V CB 3.728 35.662 31.823 0.184 0.000 0.995 158 V HN 0.546 8.695 8.190 0.114 0.110 0.429 159 V N 9.482 129.424 119.914 0.047 0.000 2.328 159 V HA 0.592 nan 4.120 nan 0.000 0.278 159 V C -0.500 175.577 176.094 -0.028 0.000 1.021 159 V CA -1.313 60.968 62.300 -0.032 0.000 0.838 159 V CB 0.234 32.030 31.823 -0.044 0.000 0.999 159 V HN 0.549 8.666 8.190 0.066 0.113 0.447 160 I N 9.221 129.756 120.570 -0.058 0.000 2.315 160 I HA 0.293 nan 4.170 nan 0.000 0.291 160 I C -1.096 174.917 176.117 -0.174 0.000 1.006 160 I CA -0.872 60.331 61.300 -0.161 0.000 1.265 160 I CB 0.493 38.478 38.000 -0.025 0.000 1.387 160 I HN 1.004 9.162 8.210 -0.087 0.000 0.475 161 S N 8.264 123.829 115.700 -0.224 0.000 2.449 161 S HA 0.623 nan 4.470 nan 0.000 0.310 161 S C -2.077 172.422 174.600 -0.168 0.000 1.096 161 S CA -0.522 57.587 58.200 -0.150 0.000 1.095 161 S CB 1.310 64.443 63.200 -0.112 0.000 1.007 161 S HN 0.897 8.907 8.310 -0.313 0.112 0.474 162 C N 6.712 125.945 119.300 -0.112 0.000 2.345 162 C HA 0.928 nan 4.460 nan 0.000 0.323 162 C C -1.994 172.961 174.990 -0.057 0.000 1.276 162 C CA -2.029 56.933 59.018 -0.094 0.000 1.543 162 C CB 1.230 28.926 27.740 -0.073 0.000 2.211 162 C HN 0.940 9.013 8.230 -0.084 0.107 0.493 163 A N 6.500 129.290 122.820 -0.050 0.000 2.486 163 A HA 0.505 nan 4.320 nan 0.000 0.289 163 A C -1.149 176.420 177.584 -0.025 0.000 1.176 163 A CA -1.131 50.887 52.037 -0.032 0.000 0.757 163 A CB 2.595 21.577 19.000 -0.030 0.000 1.337 163 A HN 0.313 8.428 8.150 -0.058 0.000 0.423 164 K N -1.095 119.295 120.400 -0.017 0.000 2.044 164 K HA -0.296 nan 4.320 nan 0.000 0.210 164 K C -0.434 176.159 176.600 -0.010 0.000 1.049 164 K CA 2.573 58.853 56.287 -0.012 0.000 0.927 164 K CB -0.502 31.993 32.500 -0.009 0.000 0.713 164 K HN 0.443 8.684 8.250 -0.016 0.000 0.443 165 D N -7.574 112.821 120.400 -0.009 0.000 2.370 165 D HA 0.033 nan 4.640 nan 0.000 0.230 165 D C -0.600 175.699 176.300 -0.002 0.000 1.143 165 D CA -1.172 52.825 54.000 -0.004 0.000 0.834 165 D CB -0.774 40.024 40.800 -0.003 0.000 0.944 165 D HN -0.435 7.928 8.370 -0.011 0.000 0.504 166 G N -3.006 105.790 108.800 -0.007 0.000 2.345 166 G HA2 -0.153 nan 3.960 nan 0.000 0.310 166 G HA3 -0.153 nan 3.960 nan 0.000 0.310 166 G C -3.358 171.525 174.900 -0.029 0.000 1.476 166 G CA 0.007 45.105 45.100 -0.003 0.000 0.978 166 G HN -0.768 7.435 8.290 -0.013 0.079 0.656 167 V N -0.820 119.074 119.914 -0.034 0.000 2.769 167 V HA 0.924 nan 4.120 nan 0.000 0.312 167 V C -2.616 173.380 176.094 -0.163 0.000 1.061 167 V CA -3.329 58.887 62.300 -0.139 0.000 0.931 167 V CB 3.949 35.660 31.823 -0.187 0.000 1.010 167 V HN 0.316 8.513 8.190 0.012 0.000 0.433 168 K N 6.095 126.323 120.400 -0.287 0.000 2.397 168 K HA 0.755 nan 4.320 nan 0.000 0.253 168 K C -1.964 174.446 176.600 -0.318 0.000 0.932 168 K CA -1.613 54.572 56.287 -0.170 0.000 0.795 168 K CB 4.041 36.501 32.500 -0.066 0.000 1.159 168 K HN 0.831 8.774 8.250 -0.326 0.111 0.424 169 F N 4.989 124.961 119.950 0.036 0.000 2.458 169 F HA 0.604 nan 4.527 nan 0.000 0.336 169 F C -1.311 174.498 175.800 0.015 0.000 1.114 169 F CA -1.614 56.410 58.000 0.039 0.000 0.987 169 F CB 2.588 41.617 39.000 0.048 0.000 1.130 169 F HN 0.751 9.265 8.300 0.356 0.000 0.458 170 S N 2.270 118.066 115.700 0.160 0.000 2.570 170 S HA 0.901 nan 4.470 nan 0.000 0.286 170 S C -2.007 172.633 174.600 0.067 0.000 1.099 170 S CA -0.951 57.301 58.200 0.087 0.000 0.913 170 S CB 3.271 66.495 63.200 0.040 0.000 1.085 170 S HN 0.291 8.690 8.310 0.148 0.000 0.480 171 A N 1.493 124.338 122.820 0.041 0.000 2.587 171 A HA 0.797 nan 4.320 nan 0.000 0.293 171 A C -2.303 175.291 177.584 0.017 0.000 1.087 171 A CA -0.929 51.123 52.037 0.026 0.000 0.692 171 A CB 3.353 22.362 19.000 0.015 0.000 1.291 171 A HN 0.975 9.148 8.150 0.037 0.000 0.407 172 S N -1.461 114.247 115.700 0.013 0.000 2.536 172 S HA 0.908 nan 4.470 nan 0.000 0.271 172 S C -1.549 173.057 174.600 0.010 0.000 1.134 172 S CA -0.642 57.564 58.200 0.011 0.000 0.897 172 S CB 3.872 67.077 63.200 0.008 0.000 1.094 172 S HN 0.527 8.845 8.310 0.013 0.000 0.473 173 G N -0.321 108.486 108.800 0.010 0.000 2.682 173 G HA2 0.367 nan 3.960 nan 0.000 0.303 173 G HA3 0.367 nan 3.960 nan 0.000 0.303 173 G C -0.870 174.035 174.900 0.008 0.000 1.341 173 G CA 0.116 45.222 45.100 0.010 0.000 0.784 173 G HN 0.448 8.744 8.290 0.010 0.000 0.497 174 E N -0.463 119.741 120.200 0.007 0.000 2.265 174 E HA -0.238 nan 4.350 nan 0.000 0.196 174 E C 0.735 177.337 176.600 0.004 0.000 0.996 174 E CA 2.514 58.917 56.400 0.005 0.000 0.832 174 E CB -0.285 29.417 29.700 0.003 0.000 0.756 174 E HN 0.524 8.889 8.360 0.007 0.000 0.491 175 L N -5.796 115.431 121.223 0.006 0.000 2.509 175 L HA 0.223 nan 4.340 nan 0.000 0.222 175 L C 0.229 177.103 176.870 0.007 0.000 1.123 175 L CA 0.001 54.844 54.840 0.006 0.000 0.856 175 L CB 0.272 42.336 42.059 0.007 0.000 0.985 175 L HN -0.365 7.828 8.230 0.008 0.042 0.456 176 G N -1.292 107.513 108.800 0.008 0.000 2.260 176 G HA2 -0.255 nan 3.960 nan 0.000 0.250 176 G HA3 -0.255 nan 3.960 nan 0.000 0.250 176 G C -3.264 171.642 174.900 0.009 0.000 1.340 176 G CA -0.637 44.467 45.100 0.008 0.000 1.056 176 G HN -0.505 7.629 8.290 0.008 0.161 0.471 177 N N -1.120 117.586 118.700 0.010 0.000 2.321 177 N HA 0.733 nan 4.740 nan 0.000 0.290 177 N C -1.369 174.149 175.510 0.013 0.000 1.212 177 N CA -1.208 51.848 53.050 0.011 0.000 0.767 177 N CB 2.951 41.444 38.487 0.010 0.000 1.494 177 N HN 0.113 8.499 8.380 0.009 0.000 0.479 178 G N -1.982 106.828 108.800 0.015 0.000 2.524 178 G HA2 0.173 nan 3.960 nan 0.000 0.310 178 G HA3 0.173 nan 3.960 nan 0.000 0.310 178 G C -2.408 172.510 174.900 0.029 0.000 1.279 178 G CA -1.060 44.050 45.100 0.017 0.000 0.974 178 G HN 0.697 8.880 8.290 0.016 0.116 0.484 179 N N 1.571 120.292 118.700 0.035 0.000 2.478 179 N HA 0.463 nan 4.740 nan 0.000 0.291 179 N C -1.302 174.249 175.510 0.068 0.000 1.090 179 N CA -0.251 52.832 53.050 0.055 0.000 0.911 179 N CB 2.772 41.283 38.487 0.039 0.000 1.546 179 N HN 0.045 8.441 8.380 0.027 0.000 0.500 180 I N 6.106 126.747 120.570 0.118 0.000 2.406 180 I HA 0.232 nan 4.170 nan 0.000 0.290 180 I C -1.346 174.886 176.117 0.191 0.000 0.999 180 I CA -0.852 60.527 61.300 0.131 0.000 1.124 180 I CB 2.443 40.505 38.000 0.104 0.000 1.289 180 I HN 1.090 9.288 8.210 0.162 0.109 0.441 181 K N 6.614 127.089 120.400 0.126 0.000 2.307 181 K HA 0.548 nan 4.320 nan 0.000 0.263 181 K C -0.855 175.813 176.600 0.114 0.000 0.973 181 K CA -0.878 55.476 56.287 0.111 0.000 0.846 181 K CB 1.224 33.760 32.500 0.060 0.000 1.100 181 K HN 0.344 8.648 8.250 0.090 0.000 0.438 182 L N 6.880 128.189 121.223 0.143 0.000 2.305 182 L HA 0.313 nan 4.340 nan 0.000 0.284 182 L C -0.925 175.991 176.870 0.077 0.000 1.013 182 L CA -0.822 54.094 54.840 0.127 0.000 0.819 182 L CB 1.908 44.091 42.059 0.207 0.000 1.227 182 L HN 0.607 8.931 8.230 0.157 0.000 0.417 183 S N 2.491 118.223 115.700 0.053 0.000 2.578 183 S HA 0.104 nan 4.470 nan 0.000 0.283 183 S C -1.383 173.234 174.600 0.029 0.000 1.195 183 S CA -0.909 57.311 58.200 0.033 0.000 1.050 183 S CB 1.094 64.309 63.200 0.025 0.000 1.012 183 S HN 0.294 8.636 8.310 0.053 0.000 0.511 184 Q N 4.352 124.164 119.800 0.019 0.000 2.244 184 Q HA -0.177 nan 4.340 nan 0.000 0.278 184 Q C 0.416 176.423 176.000 0.013 0.000 1.093 184 Q CA 0.377 56.189 55.803 0.014 0.000 0.916 184 Q CB 0.531 29.272 28.738 0.006 0.000 1.159 184 Q HN 0.172 8.450 8.270 0.015 0.000 0.384 192 E N -0.634 119.568 120.200 0.005 0.000 2.489 192 E HA -0.071 nan 4.350 nan 0.000 0.193 192 E C -0.064 176.542 176.600 0.010 0.000 1.057 192 E CA 0.272 56.676 56.400 0.007 0.000 0.866 192 E CB 0.167 29.874 29.700 0.012 0.000 0.916 192 E HN 0.317 8.681 8.360 0.006 0.000 0.500 193 E N -3.208 116.997 120.200 0.009 0.000 2.526 193 E HA 0.042 nan 4.350 nan 0.000 0.208 193 E C -0.961 175.646 176.600 0.011 0.000 0.997 193 E CA -0.815 55.591 56.400 0.011 0.000 0.961 193 E CB 0.136 29.842 29.700 0.011 0.000 1.030 193 E HN -0.121 8.240 8.360 0.007 0.003 0.483 194 A N -0.411 122.414 122.820 0.008 0.000 2.252 194 A HA 0.395 nan 4.320 nan 0.000 0.305 194 A C -1.563 176.026 177.584 0.008 0.000 1.097 194 A CA -0.914 51.127 52.037 0.007 0.000 0.849 194 A CB 2.377 21.378 19.000 0.003 0.000 1.142 194 A HN -0.685 7.411 8.150 0.005 0.057 0.499 195 V N -1.435 118.486 119.914 0.011 0.000 2.569 195 V HA 0.448 nan 4.120 nan 0.000 0.301 195 V C -1.196 174.901 176.094 0.005 0.000 1.044 195 V CA -0.382 61.927 62.300 0.014 0.000 0.874 195 V CB 2.283 34.127 31.823 0.034 0.000 1.002 195 V HN 0.332 8.528 8.190 0.011 0.000 0.424 196 T N 3.144 117.695 114.554 -0.005 0.000 2.900 196 T HA 0.622 nan 4.350 nan 0.000 0.295 196 T C -1.935 172.755 174.700 -0.017 0.000 1.044 196 T CA -1.692 60.401 62.100 -0.010 0.000 0.995 196 T CB 2.699 71.558 68.868 -0.015 0.000 1.072 196 T HN 0.457 8.690 8.240 -0.011 0.000 0.473 197 I N 0.804 121.365 120.570 -0.015 0.000 2.498 197 I HA 0.628 nan 4.170 nan 0.000 0.290 197 I C -1.815 174.292 176.117 -0.017 0.000 1.032 197 I CA -1.086 60.202 61.300 -0.020 0.000 1.073 197 I CB 2.987 40.977 38.000 -0.017 0.000 1.251 197 I HN 0.395 8.599 8.210 -0.011 0.000 0.426 198 E N 8.230 128.420 120.200 -0.018 0.000 2.173 198 E HA 0.411 nan 4.350 nan 0.000 0.249 198 E C -2.198 174.400 176.600 -0.003 0.000 0.923 198 E CA -1.669 54.725 56.400 -0.010 0.000 0.754 198 E CB 0.930 30.625 29.700 -0.010 0.000 1.177 198 E HN 0.632 8.977 8.360 -0.024 0.000 0.430 199 M N 3.886 123.484 119.600 -0.003 0.000 2.072 199 M HA 0.332 nan 4.480 nan 0.000 0.331 199 M C -1.323 174.978 176.300 0.003 0.000 1.004 199 M CA -1.701 53.600 55.300 0.000 0.000 0.952 199 M CB 0.977 33.573 32.600 -0.007 0.000 1.511 199 M HN -0.096 8.191 8.290 -0.005 0.000 0.422 200 N N 6.753 125.458 118.700 0.009 0.000 2.290 200 N HA 0.056 nan 4.740 nan 0.000 0.179 200 N C -0.641 174.871 175.510 0.003 0.000 1.016 200 N CA 1.112 54.165 53.050 0.006 0.000 0.871 200 N CB 1.049 39.541 38.487 0.008 0.000 0.987 200 N HN 0.714 8.996 8.380 0.017 0.108 0.431 201 E N -1.789 118.415 120.200 0.006 0.000 2.366 201 E HA 0.363 nan 4.350 nan 0.000 0.278 201 E C -2.783 173.818 176.600 0.002 0.000 0.923 201 E CA -2.668 53.734 56.400 0.003 0.000 0.761 201 E CB 2.901 32.604 29.700 0.004 0.000 1.231 201 E HN -0.760 7.607 8.360 0.012 0.000 0.443 202 P HA 0.193 nan 4.420 nan 0.000 0.272 202 P C -1.607 175.688 177.300 -0.008 0.000 1.223 202 P CA -0.172 62.921 63.100 -0.012 0.000 0.784 202 P CB 0.514 32.204 31.700 -0.016 0.000 0.923 203 V N 0.868 120.773 119.914 -0.014 0.000 2.971 203 V HA 0.272 nan 4.120 nan 0.000 0.309 203 V C -2.048 174.024 176.094 -0.036 0.000 1.130 203 V CA -0.832 61.462 62.300 -0.010 0.000 0.964 203 V CB 3.953 35.788 31.823 0.020 0.000 1.029 203 V HN -0.071 8.104 8.190 -0.024 0.000 0.427 204 Q N 3.068 122.840 119.800 -0.048 0.000 2.295 204 Q HA 0.792 nan 4.340 nan 0.000 0.259 204 Q C -1.755 174.170 176.000 -0.125 0.000 0.966 204 Q CA -0.634 55.120 55.803 -0.082 0.000 0.763 204 Q CB 2.586 31.281 28.738 -0.072 0.000 1.283 204 Q HN 0.197 8.444 8.270 -0.039 0.000 0.445 205 L N 6.195 127.297 121.223 -0.202 0.000 2.333 205 L HA 0.448 nan 4.340 nan 0.000 0.263 205 L C -1.667 174.836 176.870 -0.611 0.000 1.014 205 L CA -0.997 53.580 54.840 -0.439 0.000 0.820 205 L CB 4.441 46.146 42.059 -0.591 0.000 1.352 205 L HN 0.754 8.883 8.230 -0.167 0.000 0.421 206 T N 2.705 116.833 114.554 -0.709 0.000 2.770 206 T HA 0.652 nan 4.350 nan 0.000 0.283 206 T C -1.124 173.232 174.700 -0.573 0.000 0.988 206 T CA -0.518 61.297 62.100 -0.475 0.000 0.957 206 T CB 0.342 69.079 68.868 -0.218 0.000 0.930 206 T HN 0.185 8.031 8.240 -0.657 0.000 0.443 207 F N 4.487 124.468 119.950 0.051 0.000 2.576 207 F HA 0.430 nan 4.527 nan 0.000 0.313 207 F C -1.682 174.144 175.800 0.044 0.000 1.078 207 F CA -2.587 55.444 58.000 0.051 0.000 0.921 207 F CB 4.048 43.096 39.000 0.081 0.000 1.232 207 F HN 1.035 9.214 8.300 -0.022 0.108 0.459 208 A N 1.389 124.364 122.820 0.258 0.000 2.396 208 A HA 0.200 nan 4.320 nan 0.000 0.279 208 A C 0.483 178.158 177.584 0.153 0.000 1.165 208 A CA -0.119 52.034 52.037 0.194 0.000 0.824 208 A CB -0.506 18.649 19.000 0.258 0.000 1.100 208 A HN 0.656 8.971 8.150 0.275 0.000 0.516 209 L N 5.124 126.390 121.223 0.071 0.000 2.261 209 L HA -0.474 nan 4.340 nan 0.000 0.216 209 L C 1.789 178.592 176.870 -0.112 0.000 1.114 209 L CA 3.324 58.145 54.840 -0.032 0.000 0.777 209 L CB -0.592 41.431 42.059 -0.061 0.000 0.910 209 L HN 0.684 8.956 8.230 0.071 0.000 0.440 210 R N -1.293 119.168 120.500 -0.065 0.000 2.073 210 R HA -0.322 nan 4.340 nan 0.000 0.234 210 R C 1.347 177.459 176.300 -0.313 0.000 1.134 210 R CA 2.597 58.569 56.100 -0.213 0.000 0.952 210 R CB -1.470 28.733 30.300 -0.162 0.000 0.850 210 R HN 0.030 8.278 8.270 0.027 0.038 0.433 211 Y N -3.417 116.779 120.300 -0.174 0.000 2.220 211 Y HA -0.219 nan 4.550 nan 0.000 0.291 211 Y C 1.846 177.287 175.900 -0.766 0.000 1.129 211 Y CA 2.479 60.438 58.100 -0.233 0.000 1.161 211 Y CB 0.113 38.450 38.460 -0.206 0.000 0.997 211 Y HN -0.855 7.608 8.280 0.305 0.000 0.522 212 L N -1.364 119.530 121.223 -0.548 0.000 2.042 212 L HA -0.513 nan 4.340 nan 0.000 0.210 212 L C 1.812 178.436 176.870 -0.409 0.000 1.076 212 L CA 3.193 57.672 54.840 -0.602 0.000 0.749 212 L CB -0.624 41.278 42.059 -0.262 0.000 0.893 212 L HN -0.636 7.435 8.230 -0.265 0.000 0.432 213 N N -1.850 116.620 118.700 -0.384 0.000 2.609 213 N HA -0.226 nan 4.740 nan 0.000 0.190 213 N C 0.948 176.258 175.510 -0.333 0.000 1.157 213 N CA 2.649 55.483 53.050 -0.360 0.000 0.918 213 N CB -0.175 38.073 38.487 -0.399 0.000 0.978 213 N HN -0.351 7.802 8.380 -0.378 0.000 0.448 214 F N -0.760 119.061 119.950 -0.216 0.000 2.383 214 F HA 0.009 nan 4.527 nan 0.000 0.287 214 F C 1.806 177.577 175.800 -0.048 0.000 1.069 214 F CA 2.212 60.154 58.000 -0.097 0.000 1.402 214 F CB 0.502 39.474 39.000 -0.047 0.000 1.116 214 F HN -0.206 7.718 8.300 -0.266 0.217 0.549 215 F N 0.526 120.369 119.950 -0.179 0.000 2.069 215 F HA -0.380 nan 4.527 nan 0.000 0.298 215 F C 2.361 177.912 175.800 -0.415 0.000 1.113 215 F CA 1.276 58.824 58.000 -0.753 0.000 1.214 215 F CB -1.837 36.898 39.000 -0.441 0.000 0.978 215 F HN -0.334 7.853 8.300 -0.060 0.078 0.474 216 T N -4.558 110.042 114.554 0.076 0.000 2.896 216 T HA -0.400 nan 4.350 nan 0.000 0.270 216 T C 2.299 176.976 174.700 -0.037 0.000 1.104 216 T CA 3.264 65.402 62.100 0.064 0.000 1.115 216 T CB -0.936 67.909 68.868 -0.038 0.000 0.843 216 T HN 0.128 8.408 8.240 0.066 0.000 0.523 217 K N 1.095 121.470 120.400 -0.042 0.000 2.574 217 K HA -0.194 nan 4.320 nan 0.000 0.193 217 K C -0.025 176.530 176.600 -0.075 0.000 1.035 217 K CA 1.451 57.726 56.287 -0.020 0.000 0.982 217 K CB -0.576 31.962 32.500 0.064 0.000 0.795 217 K HN -0.280 7.772 8.250 -0.017 0.188 0.491 218 A N -2.497 120.179 122.820 -0.240 0.000 2.348 218 A HA 0.350 nan 4.320 nan 0.000 0.224 218 A C 1.189 178.510 177.584 -0.439 0.000 1.227 218 A CA 0.258 52.055 52.037 -0.400 0.000 0.885 218 A CB 0.624 19.228 19.000 -0.661 0.000 0.933 218 A HN -0.151 7.720 8.150 -0.307 0.094 0.506 219 T N 2.813 117.245 114.554 -0.203 0.000 2.649 219 T HA -0.250 nan 4.350 nan 0.000 0.268 219 T C -0.879 173.857 174.700 0.059 0.000 1.036 219 T CA 6.384 68.519 62.100 0.059 0.000 1.157 219 T CB -2.597 66.330 68.868 0.098 0.000 0.861 219 T HN 0.199 8.184 8.240 -0.151 0.165 0.445 220 P HA -0.101 nan 4.420 nan 0.000 0.236 220 P C 0.460 177.776 177.300 0.026 0.000 1.172 220 P CA 1.982 65.093 63.100 0.019 0.000 0.759 220 P CB -0.937 30.764 31.700 0.001 0.000 0.843 221 L N -3.640 117.601 121.223 0.030 0.000 2.446 221 L HA -0.011 nan 4.340 nan 0.000 0.219 221 L C -0.463 176.469 176.870 0.104 0.000 1.116 221 L CA 0.813 55.684 54.840 0.052 0.000 0.844 221 L CB 0.531 42.614 42.059 0.040 0.000 0.970 221 L HN -0.011 8.030 8.230 0.001 0.190 0.457 222 S N -3.969 111.825 115.700 0.156 0.000 2.565 222 S HA 0.175 nan 4.470 nan 0.000 0.269 222 S C -0.970 173.707 174.600 0.128 0.000 1.153 222 S CA -0.948 57.340 58.200 0.146 0.000 0.835 222 S CB 1.996 65.309 63.200 0.188 0.000 1.122 222 S HN -0.412 7.966 8.310 0.169 0.034 0.462 223 S N 3.783 119.529 115.700 0.077 0.000 2.528 223 S HA 0.133 nan 4.470 nan 0.000 0.219 223 S C -0.448 174.182 174.600 0.050 0.000 0.985 223 S CA 1.565 59.801 58.200 0.059 0.000 0.914 223 S CB 0.685 63.906 63.200 0.035 0.000 0.776 223 S HN 0.604 8.951 8.310 0.061 0.000 0.526 224 T N -3.811 110.766 114.554 0.037 0.000 2.864 224 T HA 0.587 nan 4.350 nan 0.000 0.299 224 T C -2.584 172.057 174.700 -0.098 0.000 1.166 224 T CA -1.697 60.392 62.100 -0.018 0.000 1.007 224 T CB 3.554 72.401 68.868 -0.035 0.000 1.219 224 T HN -0.563 7.653 8.240 0.052 0.056 0.506 225 V N -0.510 119.274 119.914 -0.217 0.000 3.049 225 V HA 0.764 nan 4.120 nan 0.000 0.309 225 V C -2.450 173.411 176.094 -0.389 0.000 1.148 225 V CA -2.022 59.995 62.300 -0.470 0.000 0.990 225 V CB 4.319 35.704 31.823 -0.729 0.000 1.039 225 V HN 0.774 8.863 8.190 -0.168 0.000 0.430 226 T N 3.156 117.461 114.554 -0.416 0.000 2.856 226 T HA 0.859 nan 4.350 nan 0.000 0.283 226 T C -1.350 173.117 174.700 -0.388 0.000 1.008 226 T CA -2.445 59.457 62.100 -0.329 0.000 0.997 226 T CB 1.724 70.442 68.868 -0.250 0.000 0.992 226 T HN 0.052 8.008 8.240 -0.474 0.000 0.454 227 L N 3.712 124.737 121.223 -0.330 0.000 2.319 227 L HA 0.659 nan 4.340 nan 0.000 0.281 227 L C -1.068 175.636 176.870 -0.276 0.000 1.005 227 L CA -1.251 53.398 54.840 -0.318 0.000 0.828 227 L CB 1.703 43.612 42.059 -0.250 0.000 1.227 227 L HN 0.958 8.916 8.230 -0.264 0.114 0.415 228 S N 5.491 120.956 115.700 -0.390 0.000 2.456 228 S HA 0.690 nan 4.470 nan 0.000 0.316 228 S C -1.628 172.712 174.600 -0.434 0.000 1.089 228 S CA 0.039 57.932 58.200 -0.512 0.000 1.101 228 S CB 1.122 63.722 63.200 -0.999 0.000 0.995 228 S HN 0.764 8.811 8.310 -0.438 0.000 0.468 229 M N 5.748 125.282 119.600 -0.109 0.000 2.644 229 M HA 0.461 nan 4.480 nan 0.000 0.304 229 M C -2.065 174.391 176.300 0.260 0.000 1.215 229 M CA -0.547 54.817 55.300 0.107 0.000 0.871 229 M CB 4.807 37.479 32.600 0.121 0.000 1.740 229 M HN 1.001 9.146 8.290 -0.054 0.113 0.464 230 S N -0.642 115.224 115.700 0.277 0.000 2.543 230 S HA 0.246 nan 4.470 nan 0.000 0.274 230 S C -1.731 172.958 174.600 0.148 0.000 1.149 230 S CA -0.809 57.510 58.200 0.198 0.000 0.866 230 S CB 3.599 66.912 63.200 0.189 0.000 1.111 230 S HN 0.505 8.981 8.310 0.278 0.000 0.457 231 A N 3.613 126.484 122.820 0.084 0.000 2.511 231 A HA -0.144 nan 4.320 nan 0.000 0.242 231 A C 0.116 177.740 177.584 0.067 0.000 1.069 231 A CA 1.481 53.553 52.037 0.058 0.000 0.763 231 A CB -0.336 18.680 19.000 0.026 0.000 1.001 231 A HN 0.710 8.899 8.150 0.065 0.000 0.498 232 D N -0.810 119.630 120.400 0.066 0.000 3.076 232 D HA -0.275 nan 4.640 nan 0.000 0.218 232 D C -0.989 175.373 176.300 0.104 0.000 1.156 232 D CA 0.989 55.031 54.000 0.069 0.000 0.921 232 D CB -1.944 38.881 40.800 0.041 0.000 1.113 232 D HN 0.380 8.782 8.370 0.054 0.000 0.418 233 V N -6.458 113.550 119.914 0.156 0.000 2.914 233 V HA 0.514 nan 4.120 nan 0.000 0.314 233 V C -2.983 173.268 176.094 0.262 0.000 1.084 233 V CA -3.530 58.883 62.300 0.187 0.000 0.963 233 V CB 2.054 33.989 31.823 0.187 0.000 1.025 233 V HN -0.691 7.560 8.190 0.174 0.043 0.432 234 P HA 0.017 nan 4.420 nan 0.000 0.265 234 P C -1.472 175.948 177.300 0.201 0.000 1.193 234 P CA 0.325 63.574 63.100 0.249 0.000 0.765 234 P CB 0.459 32.314 31.700 0.258 0.000 0.823 235 L N 4.727 125.953 121.223 0.005 0.000 2.439 235 L HA 0.097 nan 4.340 nan 0.000 0.269 235 L C -0.833 175.891 176.870 -0.244 0.000 1.179 235 L CA 0.697 55.423 54.840 -0.189 0.000 0.828 235 L CB 1.464 43.134 42.059 -0.648 0.000 1.106 235 L HN 0.160 8.350 8.230 -0.066 0.000 0.467 236 V N 5.770 125.438 119.914 -0.410 0.000 2.407 236 V HA 0.434 nan 4.120 nan 0.000 0.291 236 V C -1.304 174.506 176.094 -0.474 0.000 1.018 236 V CA -1.184 60.746 62.300 -0.615 0.000 0.842 236 V CB 1.134 32.486 31.823 -0.785 0.000 0.996 236 V HN -0.011 7.927 8.190 -0.421 0.000 0.426 237 V N 8.127 127.817 119.914 -0.374 0.000 2.328 237 V HA 0.466 nan 4.120 nan 0.000 0.278 237 V C -1.726 174.221 176.094 -0.246 0.000 1.021 237 V CA -1.690 60.441 62.300 -0.282 0.000 0.838 237 V CB 0.085 31.888 31.823 -0.032 0.000 0.999 237 V HN 1.062 9.017 8.190 -0.392 0.000 0.447 238 E N 7.641 127.628 120.200 -0.356 0.000 2.171 238 E HA 0.633 nan 4.350 nan 0.000 0.271 238 E C -1.721 174.688 176.600 -0.318 0.000 0.916 238 E CA -2.359 53.890 56.400 -0.253 0.000 0.774 238 E CB 4.024 33.562 29.700 -0.270 0.000 1.128 238 E HN 0.366 8.473 8.360 -0.421 0.000 0.403 239 Y N 6.076 126.374 120.300 -0.004 0.000 2.345 239 Y HA 0.162 nan 4.550 nan 0.000 0.331 239 Y C -0.985 174.934 175.900 0.031 0.000 0.959 239 Y CA -1.786 56.332 58.100 0.030 0.000 1.204 239 Y CB 1.504 40.019 38.460 0.092 0.000 1.135 239 Y HN 1.018 9.452 8.280 0.258 0.000 0.477 240 K N 4.929 125.401 120.400 0.120 0.000 2.315 240 K HA 0.010 nan 4.320 nan 0.000 0.291 240 K C -0.959 175.695 176.600 0.090 0.000 1.074 240 K CA -0.745 55.601 56.287 0.098 0.000 0.936 240 K CB -0.668 31.856 32.500 0.041 0.000 1.049 240 K HN 0.463 8.748 8.250 0.059 0.000 0.471 241 I N 3.639 124.253 120.570 0.072 0.000 2.505 241 I HA -0.239 nan 4.170 nan 0.000 0.287 241 I C -0.258 175.862 176.117 0.005 0.000 1.104 241 I CA 0.067 61.383 61.300 0.027 0.000 1.387 241 I CB 0.437 38.428 38.000 -0.014 0.000 1.404 241 I HN -0.142 8.118 8.210 0.084 0.000 0.528 242 A N 9.022 131.846 122.820 0.005 0.000 2.540 242 A HA -0.306 nan 4.320 nan 0.000 0.268 242 A C -0.557 177.011 177.584 -0.026 0.000 1.061 242 A CA 1.499 53.533 52.037 -0.005 0.000 0.821 242 A CB -0.750 18.248 19.000 -0.003 0.000 0.970 242 A HN 0.419 8.577 8.150 0.013 0.000 0.524 243 D N 0.158 120.546 120.400 -0.020 0.000 2.911 243 D HA -0.381 nan 4.640 nan 0.000 0.227 243 D C -0.625 175.639 176.300 -0.060 0.000 1.164 243 D CA 1.847 55.829 54.000 -0.030 0.000 0.782 243 D CB -0.921 39.863 40.800 -0.027 0.000 1.094 243 D HN 0.182 8.548 8.370 -0.007 0.000 0.425 244 M N -3.848 115.709 119.600 -0.072 0.000 2.971 244 M HA 0.215 nan 4.480 nan 0.000 0.238 244 M C -0.058 176.187 176.300 -0.092 0.000 1.582 244 M CA 0.223 55.450 55.300 -0.122 0.000 1.223 244 M CB 2.555 35.062 32.600 -0.155 0.000 1.238 244 M HN 0.107 8.334 8.290 -0.048 0.034 0.568 245 G N -3.311 105.446 108.800 -0.072 0.000 2.528 245 G HA2 0.083 nan 3.960 nan 0.000 0.078 245 G HA3 0.083 nan 3.960 nan 0.000 0.078 245 G C -2.128 172.768 174.900 -0.008 0.000 1.008 245 G CA 0.563 45.613 45.100 -0.083 0.000 1.309 245 G HN -0.349 7.909 8.290 -0.052 0.000 0.564 246 H N -2.462 116.586 119.070 -0.037 0.000 2.876 246 H HA 0.368 nan 4.556 nan 0.000 0.284 246 H C -2.622 172.669 175.328 -0.061 0.000 1.445 246 H CA -0.570 55.458 56.048 -0.034 0.000 1.141 246 H CB 2.648 32.383 29.762 -0.045 0.000 1.816 246 H HN 0.252 8.225 8.280 -0.511 0.000 0.511 247 L N -0.356 120.953 121.223 0.145 0.000 2.482 247 L HA 0.487 nan 4.340 nan 0.000 0.269 247 L C -2.397 174.438 176.870 -0.058 0.000 0.967 247 L CA -0.713 54.105 54.840 -0.038 0.000 0.851 247 L CB 3.093 45.088 42.059 -0.105 0.000 1.242 247 L HN 0.501 8.768 8.230 0.223 0.097 0.404 248 K N 6.438 126.733 120.400 -0.175 0.000 2.221 248 K HA 0.689 nan 4.320 nan 0.000 0.258 248 K C -1.595 174.705 176.600 -0.500 0.000 0.944 248 K CA -1.545 54.572 56.287 -0.283 0.000 0.823 248 K CB 3.144 35.501 32.500 -0.240 0.000 1.113 248 K HN 0.872 9.043 8.250 -0.132 0.000 0.431 249 Y N 1.498 121.532 120.300 -0.443 0.000 2.350 249 Y HA 0.456 nan 4.550 nan 0.000 0.338 249 Y C -1.079 174.437 175.900 -0.639 0.000 0.961 249 Y CA -1.520 56.161 58.100 -0.698 0.000 1.100 249 Y CB 2.742 40.259 38.460 -1.571 0.000 1.179 249 Y HN 0.596 8.708 8.280 -0.280 0.000 0.454 250 Y N 2.171 122.371 120.300 -0.167 0.000 2.360 250 Y HA 0.491 nan 4.550 nan 0.000 0.337 250 Y C -1.597 174.372 175.900 0.115 0.000 1.039 250 Y CA -1.014 57.064 58.100 -0.037 0.000 1.109 250 Y CB 2.202 40.650 38.460 -0.019 0.000 1.201 250 Y HN 1.089 9.364 8.280 0.175 0.110 0.458 251 L N 3.661 125.015 121.223 0.219 0.000 2.372 251 L HA 0.517 nan 4.340 nan 0.000 0.274 251 L C -1.958 174.951 176.870 0.065 0.000 0.988 251 L CA -1.907 53.023 54.840 0.152 0.000 0.833 251 L CB 3.552 45.635 42.059 0.041 0.000 1.236 251 L HN 0.440 8.730 8.230 0.099 0.000 0.410 252 A N 8.054 130.930 122.820 0.093 0.000 2.488 252 A HA 0.232 nan 4.320 nan 0.000 0.249 252 A C -2.499 175.237 177.584 0.255 0.000 1.083 252 A CA -1.354 50.767 52.037 0.141 0.000 0.768 252 A CB -1.105 17.939 19.000 0.074 0.000 1.017 252 A HN 0.528 8.708 8.150 0.050 0.000 0.496 253 P HA 0.109 nan 4.420 nan 0.000 0.274 253 P C -1.076 176.307 177.300 0.137 0.000 1.237 253 P CA -0.890 62.427 63.100 0.362 0.000 0.793 253 P CB 0.514 32.355 31.700 0.234 0.000 0.977 254 K N 0.993 121.416 120.400 0.039 0.000 2.284 254 K HA 0.038 nan 4.320 nan 0.000 0.287 254 K C -0.117 176.477 176.600 -0.008 0.000 1.081 254 K CA 0.020 56.318 56.287 0.018 0.000 0.910 254 K CB -0.745 31.759 32.500 0.006 0.000 1.088 254 K HN -0.031 8.185 8.250 -0.056 0.000 0.478 255 I N 0.000 120.577 120.570 0.012 0.000 2.984 255 I HA 0.000 nan 4.170 nan 0.000 0.288 255 I CA 0.000 61.304 61.300 0.006 0.000 1.566 255 I CB 0.000 38.001 38.000 0.001 0.000 1.214 255 I HN 0.000 8.227 8.210 0.028 0.000 0.494