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 1itq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFFRDEAERI MRDSPVIDGH NDLPWQLLDM FNNRLQDERA NLTTLAGTHT DATA SEQUENCE NIPKLRAGFV GGQFWSVYTP cDTQNKDAVR RTLEQMDVVH RMCRMYPETF DATA SEQUENCE LYVTSSAGIR QAFREGKVAS LIGVEGGHSI DSSLGVLRAL YQLGMRYLTL DATA SEQUENCE THScNTPWAD NWLVDTGDSE PQSQGLSPFG QRVVKELNRL GVLIDLAHVS DATA SEQUENCE VATMKATLQL SRAPVIFSHS SAYSVcASRR NVPDDVLRLV KQTDSLVMVN DATA SEQUENCE FYNNYIScTN KANLSQVADH LDHIKEVAGA RAVGFGGDFD GVPRVPEGLE DATA SEQUENCE DVSKYPDLIA ELLRRNWTEA EVKGALADNL LRVFEAVEQA SNLTQAPEEE DATA SEQUENCE PIPLDQLGGS CRTHYGYSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1 D CB 0.000 40.835 40.800 0.059 0.000 0.688 2 F N 3.300 123.161 119.950 -0.149 0.000 2.095 2 F HA -0.100 4.427 4.527 0.000 0.000 0.298 2 F C 1.115 176.822 175.800 -0.155 0.000 1.104 2 F CA 1.554 59.423 58.000 -0.219 0.000 1.232 2 F CB -0.035 38.720 39.000 -0.408 0.000 0.987 2 F HN 0.418 nan 8.300 nan 0.000 0.475 3 F N 0.646 120.548 119.950 -0.081 0.000 2.186 3 F HA -0.091 4.436 4.527 0.000 0.000 0.299 3 F C 2.556 178.227 175.800 -0.215 0.000 1.090 3 F CA 1.508 59.393 58.000 -0.191 0.000 1.307 3 F CB -1.165 37.831 39.000 -0.007 0.000 1.019 3 F HN -0.061 nan 8.300 nan 0.000 0.489 4 R N 0.922 121.443 120.500 0.036 0.000 2.092 4 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 4 R C 1.589 177.825 176.300 -0.107 0.000 1.119 4 R CA 1.748 57.829 56.100 -0.032 0.000 0.970 4 R CB -0.859 29.438 30.300 -0.005 0.000 0.864 4 R HN 0.088 nan 8.270 nan 0.000 0.440 5 D N 0.282 120.597 120.400 -0.141 0.000 2.144 5 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 5 D C 1.547 177.706 176.300 -0.235 0.000 0.978 5 D CA 0.948 54.849 54.000 -0.164 0.000 0.833 5 D CB -0.054 40.660 40.800 -0.143 0.000 0.961 5 D HN 0.253 nan 8.370 nan 0.000 0.470 6 E N 0.591 120.582 120.200 -0.349 0.000 2.107 6 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 6 E C 2.071 178.549 176.600 -0.202 0.000 0.982 6 E CA 0.626 56.836 56.400 -0.317 0.000 0.809 6 E CB -0.234 29.215 29.700 -0.420 0.000 0.756 6 E HN 0.201 nan 8.360 nan 0.000 0.459 7 A N 1.706 124.414 122.820 -0.188 0.000 1.865 7 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 7 A C 2.056 179.439 177.584 -0.335 0.000 1.191 7 A CA 1.727 53.640 52.037 -0.206 0.000 0.623 7 A CB -0.552 18.339 19.000 -0.181 0.000 0.826 7 A HN 0.223 nan 8.150 nan 0.000 0.444 8 E N -0.935 119.026 120.200 -0.398 0.000 2.110 8 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 8 E C 2.291 178.665 176.600 -0.377 0.000 0.988 8 E CA 1.105 57.131 56.400 -0.624 0.000 0.804 8 E CB -0.198 29.280 29.700 -0.370 0.000 0.745 8 E HN 0.626 nan 8.360 nan 0.000 0.458 9 R N 1.093 121.465 120.500 -0.214 0.000 2.070 9 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 9 R C 2.305 178.540 176.300 -0.108 0.000 1.137 9 R CA 1.358 57.387 56.100 -0.119 0.000 0.945 9 R CB -0.223 30.020 30.300 -0.094 0.000 0.845 9 R HN 0.120 nan 8.270 nan 0.000 0.430 10 I N 0.598 121.093 120.570 -0.124 0.000 2.179 10 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 10 I C 2.466 178.519 176.117 -0.107 0.000 1.088 10 I CA 1.406 62.656 61.300 -0.085 0.000 1.357 10 I CB -0.192 37.772 38.000 -0.061 0.000 1.051 10 I HN 0.281 nan 8.210 nan 0.000 0.409 11 M N -0.123 119.355 119.600 -0.203 0.000 2.358 11 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 11 M C 2.235 178.509 176.300 -0.043 0.000 1.064 11 M CA 1.535 56.713 55.300 -0.203 0.000 1.093 11 M CB -0.359 31.969 32.600 -0.453 0.000 1.401 11 M HN 0.141 nan 8.290 nan 0.000 0.440 12 R N 0.026 120.522 120.500 -0.007 0.000 2.189 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 12 R C 1.066 177.366 176.300 0.001 0.000 1.074 12 R CA 0.804 56.970 56.100 0.109 0.000 0.991 12 R CB -0.083 30.287 30.300 0.118 0.000 0.883 12 R HN 0.413 nan 8.270 nan 0.000 0.457 13 D N -0.837 119.541 120.400 -0.038 0.000 2.379 13 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 13 D C -0.026 176.214 176.300 -0.101 0.000 1.006 13 D CA 0.706 54.678 54.000 -0.047 0.000 0.893 13 D CB 0.658 41.452 40.800 -0.011 0.000 1.019 13 D HN -0.095 nan 8.370 nan 0.000 0.503 14 S N 1.957 117.588 115.700 -0.115 0.000 2.158 14 S HA 0.354 4.824 4.470 -0.000 0.000 0.160 14 S C -2.612 171.884 174.600 -0.173 0.000 1.693 14 S CA -0.980 57.144 58.200 -0.127 0.000 1.251 14 S CB 2.099 65.299 63.200 0.000 0.000 1.153 14 S HN -0.055 nan 8.310 nan 0.000 0.439 15 P HA 0.040 nan 4.420 nan 0.000 0.271 15 P C -0.086 177.156 177.300 -0.097 0.000 1.233 15 P CA -0.348 62.604 63.100 -0.247 0.000 0.789 15 P CB 0.517 31.946 31.700 -0.451 0.000 0.951 16 V N 3.532 123.409 119.914 -0.060 0.000 2.530 16 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 16 V C -0.263 175.857 176.094 0.042 0.000 1.048 16 V CA -0.183 62.092 62.300 -0.042 0.000 0.997 16 V CB -0.498 31.116 31.823 -0.348 0.000 0.987 16 V HN 0.256 nan 8.190 nan 0.000 0.477 17 I N 6.293 126.975 120.570 0.186 0.000 2.307 17 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 17 I C -0.043 176.195 176.117 0.200 0.000 1.054 17 I CA -0.288 61.148 61.300 0.227 0.000 1.218 17 I CB 1.179 39.370 38.000 0.319 0.000 1.398 17 I HN 0.683 nan 8.210 nan 0.000 0.475 18 D N 3.896 124.364 120.400 0.114 0.000 2.264 18 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 18 D C 1.145 177.572 176.300 0.213 0.000 1.070 18 D CA -0.091 53.990 54.000 0.134 0.000 0.912 18 D CB 1.625 42.464 40.800 0.065 0.000 1.193 18 D HN 0.589 nan 8.370 nan 0.000 0.427 19 G N 0.957 109.861 108.800 0.173 0.000 2.986 19 G HA2 0.014 3.974 3.960 -0.000 0.000 0.213 19 G HA3 0.014 3.974 3.960 -0.000 0.000 0.213 19 G C -0.177 174.898 174.900 0.292 0.000 1.156 19 G CA 0.159 45.349 45.100 0.150 0.000 0.763 19 G HN 0.605 nan 8.290 nan 0.000 0.547 20 H N -0.594 118.522 119.070 0.076 0.000 3.278 20 H HA 0.335 4.891 4.556 -0.000 0.000 0.326 20 H C -1.742 173.564 175.328 -0.037 0.000 1.113 20 H CA -0.702 55.355 56.048 0.016 0.000 1.553 20 H CB 0.577 30.209 29.762 -0.217 0.000 1.997 20 H HN 0.043 nan 8.280 nan 0.000 0.456 21 N N 3.323 121.880 118.700 -0.237 0.000 2.346 21 N HA 0.122 4.862 4.740 -0.000 0.000 0.289 21 N C -0.876 174.623 175.510 -0.017 0.000 1.027 21 N CA -0.401 52.622 53.050 -0.045 0.000 0.864 21 N CB 1.741 40.243 38.487 0.025 0.000 1.370 21 N HN 0.682 nan 8.380 nan 0.000 0.481 22 D N 3.757 124.184 120.400 0.045 0.000 2.690 22 D HA 0.009 4.649 4.640 -0.000 0.000 0.236 22 D C 1.519 177.972 176.300 0.255 0.000 1.218 22 D CA -0.215 53.856 54.000 0.119 0.000 0.829 22 D CB 0.613 41.465 40.800 0.087 0.000 1.009 22 D HN 0.456 nan 8.370 nan 0.000 0.482 23 L N 1.636 123.035 121.223 0.293 0.000 2.046 23 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 23 L C -0.974 175.973 176.870 0.129 0.000 1.077 23 L CA 1.944 56.913 54.840 0.214 0.000 0.747 23 L CB -1.036 41.152 42.059 0.216 0.000 0.896 23 L HN -0.045 nan 8.230 nan 0.000 0.432 24 P HA -0.233 nan 4.420 nan 0.000 0.217 24 P C 1.457 178.852 177.300 0.158 0.000 1.148 24 P CA 1.650 64.794 63.100 0.073 0.000 0.828 24 P CB -0.418 31.328 31.700 0.077 0.000 0.783 25 W N 0.281 121.625 121.300 0.075 0.000 2.388 25 W HA -0.163 4.497 4.660 -0.000 0.000 0.294 25 W C 1.499 178.040 176.519 0.036 0.000 1.212 25 W CA 0.999 58.404 57.345 0.100 0.000 1.271 25 W CB -0.258 29.315 29.460 0.189 0.000 1.126 25 W HN -0.019 nan 8.180 nan 0.000 0.535 26 Q N 0.855 120.644 119.800 -0.018 0.000 2.079 26 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 26 Q C 2.427 178.274 176.000 -0.254 0.000 0.974 26 Q CA 1.477 57.176 55.803 -0.172 0.000 0.840 26 Q CB -1.047 27.671 28.738 -0.032 0.000 0.898 26 Q HN 0.447 nan 8.270 nan 0.000 0.430 27 L N 0.286 121.458 121.223 -0.086 0.000 2.127 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 27 L C 2.353 179.179 176.870 -0.074 0.000 1.089 27 L CA 0.677 55.539 54.840 0.036 0.000 0.757 27 L CB -0.468 41.638 42.059 0.078 0.000 0.899 27 L HN 0.181 nan 8.230 nan 0.000 0.434 28 L N -0.194 120.903 121.223 -0.210 0.000 2.084 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.202 28 L C 1.983 178.610 176.870 -0.405 0.000 1.074 28 L CA 1.809 56.489 54.840 -0.267 0.000 0.757 28 L CB -0.374 41.506 42.059 -0.298 0.000 0.918 28 L HN 0.090 nan 8.230 nan 0.000 0.444 29 D N -1.178 118.830 120.400 -0.653 0.000 2.178 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 29 D C 2.051 178.077 176.300 -0.457 0.000 0.980 29 D CA 1.635 55.267 54.000 -0.613 0.000 0.842 29 D CB 0.082 40.406 40.800 -0.793 0.000 0.948 29 D HN 0.374 nan 8.370 nan 0.000 0.472 30 M N -1.354 117.899 119.600 -0.578 0.000 2.299 30 M HA 0.066 4.546 4.480 -0.000 0.000 0.264 30 M C 0.509 176.326 176.300 -0.806 0.000 1.095 30 M CA 0.797 55.608 55.300 -0.816 0.000 1.165 30 M CB 0.316 32.133 32.600 -1.305 0.000 1.349 30 M HN 0.015 nan 8.290 nan 0.000 0.446 31 F N -1.004 118.881 119.950 -0.107 0.000 2.729 31 F HA 0.333 4.860 4.527 -0.000 0.000 0.315 31 F C 0.592 176.344 175.800 -0.081 0.000 1.102 31 F CA -0.795 57.158 58.000 -0.079 0.000 1.204 31 F CB -0.525 38.439 39.000 -0.061 0.000 1.052 31 F HN 0.125 nan 8.300 nan 0.000 0.551 32 N N 2.410 121.102 118.700 -0.014 0.000 2.727 32 N HA -0.299 4.441 4.740 -0.000 0.000 0.249 32 N C 0.074 175.589 175.510 0.009 0.000 1.048 32 N CA 1.045 54.076 53.050 -0.032 0.000 0.714 32 N CB -1.321 37.154 38.487 -0.021 0.000 0.959 32 N HN 0.472 nan 8.380 nan 0.000 0.544 33 N N -1.793 116.926 118.700 0.032 0.000 2.753 33 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 33 N C -0.686 174.847 175.510 0.038 0.000 1.097 33 N CA 1.194 54.265 53.050 0.036 0.000 0.786 33 N CB -0.987 37.499 38.487 -0.002 0.000 1.137 33 N HN 0.623 nan 8.380 nan 0.000 0.566 34 R N 1.178 121.716 120.500 0.064 0.000 2.612 34 R HA 0.218 4.558 4.340 -0.000 0.000 0.273 34 R C 1.575 177.855 176.300 -0.034 0.000 1.376 34 R CA -0.195 55.916 56.100 0.017 0.000 1.171 34 R CB 0.058 30.372 30.300 0.024 0.000 1.151 34 R HN 0.237 nan 8.270 nan 0.000 0.560 35 L N 1.344 122.542 121.223 -0.042 0.000 2.362 35 L HA -0.179 4.161 4.340 -0.000 0.000 0.219 35 L C 1.762 178.573 176.870 -0.099 0.000 1.134 35 L CA 1.281 56.079 54.840 -0.070 0.000 0.807 35 L CB -0.168 41.877 42.059 -0.022 0.000 0.927 35 L HN 0.570 nan 8.230 nan 0.000 0.447 36 Q N -0.843 118.902 119.800 -0.091 0.000 2.425 36 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 36 Q C 0.401 176.339 176.000 -0.104 0.000 0.933 36 Q CA -0.108 55.640 55.803 -0.091 0.000 0.939 36 Q CB 0.213 28.908 28.738 -0.072 0.000 1.044 36 Q HN 0.339 nan 8.270 nan 0.000 0.513 37 D N 1.612 121.930 120.400 -0.138 0.000 2.424 37 D HA -0.081 4.559 4.640 -0.000 0.000 0.244 37 D C 0.924 177.104 176.300 -0.200 0.000 1.134 37 D CA 0.255 54.164 54.000 -0.153 0.000 0.881 37 D CB 0.975 41.667 40.800 -0.180 0.000 1.191 37 D HN 0.271 nan 8.370 nan 0.000 0.445 38 E N 3.816 123.937 120.200 -0.131 0.000 2.085 38 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 38 E C 1.425 177.938 176.600 -0.145 0.000 0.994 38 E CA 0.754 57.088 56.400 -0.111 0.000 0.801 38 E CB -0.167 29.496 29.700 -0.061 0.000 0.743 38 E HN 0.456 nan 8.360 nan 0.000 0.453 39 R N 0.654 121.055 120.500 -0.165 0.000 2.285 39 R HA 0.049 4.388 4.340 -0.000 0.000 0.213 39 R C 1.741 177.804 176.300 -0.395 0.000 1.068 39 R CA 0.842 56.863 56.100 -0.132 0.000 1.004 39 R CB -0.055 30.285 30.300 0.066 0.000 0.873 39 R HN 0.222 nan 8.270 nan 0.000 0.467 40 A N 0.881 123.256 122.820 -0.742 0.000 2.345 40 A HA 0.032 4.352 4.320 -0.000 0.000 0.225 40 A C 0.292 177.676 177.584 -0.333 0.000 1.243 40 A CA -0.456 50.991 52.037 -0.984 0.000 0.875 40 A CB -0.110 18.090 19.000 -1.334 0.000 0.929 40 A HN 0.110 nan 8.150 nan 0.000 0.502 41 N N 1.186 119.784 118.700 -0.170 0.000 2.452 41 N HA 0.099 4.839 4.740 -0.000 0.000 0.266 41 N C 0.735 176.223 175.510 -0.036 0.000 1.209 41 N CA 0.080 53.128 53.050 -0.004 0.000 0.929 41 N CB 0.578 39.069 38.487 0.007 0.000 1.063 41 N HN 0.370 nan 8.380 nan 0.000 0.472 42 L N 2.429 123.594 121.223 -0.098 0.000 2.291 42 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 42 L C 2.189 178.939 176.870 -0.200 0.000 1.120 42 L CA 1.070 55.759 54.840 -0.251 0.000 0.799 42 L CB -0.527 41.195 42.059 -0.562 0.000 0.925 42 L HN 0.646 nan 8.230 nan 0.000 0.446 43 T N -4.785 109.686 114.554 -0.138 0.000 3.055 43 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 43 T C 1.496 176.171 174.700 -0.042 0.000 1.111 43 T CA 1.262 63.315 62.100 -0.079 0.000 1.118 43 T CB -0.255 68.606 68.868 -0.013 0.000 0.909 43 T HN 0.415 nan 8.240 nan 0.000 0.501 44 T N -1.425 113.111 114.554 -0.030 0.000 3.058 44 T HA 0.395 4.745 4.350 -0.000 0.000 0.278 44 T C 0.280 174.976 174.700 -0.005 0.000 0.974 44 T CA -0.635 61.456 62.100 -0.015 0.000 0.893 44 T CB -0.360 68.503 68.868 -0.009 0.000 1.138 44 T HN 0.261 nan 8.240 nan 0.000 0.529 45 L N 3.192 124.411 121.223 -0.008 0.000 2.578 45 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 45 L C 0.071 176.963 176.870 0.037 0.000 1.227 45 L CA 0.140 54.997 54.840 0.028 0.000 0.900 45 L CB -0.336 41.747 42.059 0.039 0.000 1.144 45 L HN 0.453 nan 8.230 nan 0.000 0.496 46 A N 3.303 126.156 122.820 0.055 0.000 2.423 46 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 46 A C 0.727 178.334 177.584 0.039 0.000 1.104 46 A CA 0.013 52.073 52.037 0.039 0.000 0.757 46 A CB 1.426 20.445 19.000 0.031 0.000 1.313 46 A HN 1.760 nan 8.150 nan 0.000 0.423 47 G N -0.141 108.668 108.800 0.014 0.000 2.176 47 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.232 47 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.232 47 G C 0.418 175.285 174.900 -0.056 0.000 0.986 47 G CA 0.987 46.081 45.100 -0.009 0.000 0.643 47 G HN 2.186 nan 8.290 nan 0.000 0.522 48 T N -3.457 111.069 114.554 -0.047 0.000 2.942 48 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 48 T C 0.721 175.376 174.700 -0.074 0.000 1.044 48 T CA 0.093 62.131 62.100 -0.104 0.000 1.023 48 T CB 1.572 70.433 68.868 -0.012 0.000 1.123 48 T HN 0.232 nan 8.240 nan 0.000 0.512 49 H N -0.232 118.860 119.070 0.037 0.000 2.529 49 H HA 0.209 4.765 4.556 -0.000 0.000 0.277 49 H C 0.374 175.633 175.328 -0.115 0.000 0.999 49 H CA 0.328 56.332 56.048 -0.073 0.000 1.256 49 H CB 0.358 30.073 29.762 -0.079 0.000 1.402 49 H HN 0.538 nan 8.280 nan 0.000 0.566 50 T N 1.257 115.872 114.554 0.102 0.000 2.887 50 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 50 T C -0.519 174.245 174.700 0.106 0.000 1.021 50 T CA -1.083 61.091 62.100 0.124 0.000 1.000 50 T CB 1.949 70.970 68.868 0.256 0.000 1.034 50 T HN 0.444 nan 8.240 nan 0.000 0.467 51 N N 0.443 119.205 118.700 0.103 0.000 3.348 51 N HA 0.245 4.985 4.740 -0.000 0.000 0.233 51 N C 0.110 175.648 175.510 0.046 0.000 1.440 51 N CA -0.945 52.138 53.050 0.055 0.000 0.887 51 N CB -0.045 38.450 38.487 0.013 0.000 1.410 51 N HN 0.430 nan 8.380 nan 0.000 0.502 52 I N -0.325 120.223 120.570 -0.037 0.000 2.163 52 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 52 I C -0.674 175.404 176.117 -0.064 0.000 1.085 52 I CA 1.404 62.650 61.300 -0.091 0.000 1.347 52 I CB -1.059 36.797 38.000 -0.239 0.000 1.044 52 I HN 0.562 nan 8.210 nan 0.000 0.408 53 P HA -0.159 nan 4.420 nan 0.000 0.218 53 P C 1.295 178.574 177.300 -0.034 0.000 1.149 53 P CA 1.563 64.633 63.100 -0.051 0.000 0.817 53 P CB -0.074 31.600 31.700 -0.043 0.000 0.785 54 K N -0.338 120.056 120.400 -0.010 0.000 2.103 54 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 54 K C 2.352 178.970 176.600 0.031 0.000 1.052 54 K CA 0.865 57.154 56.287 0.003 0.000 0.945 54 K CB -0.510 31.990 32.500 -0.000 0.000 0.722 54 K HN 0.139 nan 8.250 nan 0.000 0.443 55 L N 0.673 121.928 121.223 0.053 0.000 2.046 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 55 L C 2.453 179.333 176.870 0.016 0.000 1.077 55 L CA 0.983 55.875 54.840 0.088 0.000 0.747 55 L CB -0.286 41.866 42.059 0.155 0.000 0.896 55 L HN 0.116 nan 8.230 nan 0.000 0.432 56 R N 0.166 120.637 120.500 -0.048 0.000 2.075 56 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 56 R C 2.284 178.442 176.300 -0.237 0.000 1.126 56 R CA 1.414 57.429 56.100 -0.142 0.000 0.963 56 R CB -1.057 29.157 30.300 -0.142 0.000 0.858 56 R HN 0.326 nan 8.270 nan 0.000 0.435 57 A N 0.482 123.220 122.820 -0.137 0.000 1.972 57 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 57 A C 2.136 179.726 177.584 0.011 0.000 1.169 57 A CA 1.657 53.626 52.037 -0.113 0.000 0.635 57 A CB -0.740 18.242 19.000 -0.030 0.000 0.810 57 A HN 0.408 nan 8.150 nan 0.000 0.446 58 G N -3.039 105.818 108.800 0.096 0.000 3.088 58 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 58 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 58 G C 0.339 175.469 174.900 0.383 0.000 1.173 58 G CA 0.128 45.403 45.100 0.291 0.000 0.779 58 G HN 0.385 nan 8.290 nan 0.000 0.540 59 F N -1.355 118.601 119.950 0.010 0.000 3.074 59 F HA -0.187 4.340 4.527 -0.000 0.000 0.289 59 F C 0.586 176.334 175.800 -0.086 0.000 0.863 59 F CA -0.159 57.817 58.000 -0.041 0.000 1.121 59 F CB -2.112 36.857 39.000 -0.052 0.000 1.169 59 F HN -0.021 nan 8.300 nan 0.000 0.570 60 V N 0.313 120.253 119.914 0.043 0.000 2.427 60 V HA 0.432 4.552 4.120 -0.000 0.000 0.268 60 V C 1.271 177.393 176.094 0.047 0.000 1.046 60 V CA 0.936 63.225 62.300 -0.018 0.000 0.970 60 V CB 1.057 32.877 31.823 -0.006 0.000 1.001 60 V HN 0.473 nan 8.190 nan 0.000 0.476 61 G N 3.215 112.065 108.800 0.082 0.000 3.519 61 G HA2 0.566 4.526 3.960 -0.000 0.000 0.269 61 G HA3 0.566 4.526 3.960 -0.000 0.000 0.269 61 G C 0.357 175.515 174.900 0.431 0.000 1.028 61 G CA 0.388 45.617 45.100 0.215 0.000 0.809 61 G HN 1.033 nan 8.290 nan 0.000 0.521 62 G N -0.458 108.497 108.800 0.258 0.000 2.750 62 G HA2 0.494 4.454 3.960 -0.000 0.000 0.298 62 G HA3 0.494 4.454 3.960 -0.000 0.000 0.298 62 G C -2.005 172.884 174.900 -0.019 0.000 1.412 62 G CA -0.531 44.658 45.100 0.148 0.000 1.078 62 G HN 0.243 nan 8.290 nan 0.000 0.573 63 Q N 1.028 120.696 119.800 -0.220 0.000 2.268 63 Q HA 0.629 4.969 4.340 -0.000 0.000 0.266 63 Q C -1.857 173.755 176.000 -0.646 0.000 1.006 63 Q CA -0.706 54.807 55.803 -0.483 0.000 0.824 63 Q CB 1.531 29.677 28.738 -0.985 0.000 1.306 63 Q HN 0.406 nan 8.270 nan 0.000 0.424 64 F N 3.484 123.218 119.950 -0.360 0.000 2.423 64 F HA 0.358 4.885 4.527 -0.000 0.000 0.356 64 F C -0.439 175.183 175.800 -0.298 0.000 1.170 64 F CA -0.147 57.724 58.000 -0.215 0.000 1.163 64 F CB 0.482 39.532 39.000 0.083 0.000 1.318 64 F HN 0.450 nan 8.300 nan 0.000 0.569 65 W N 2.931 124.220 121.300 -0.019 0.000 2.368 65 W HA 0.223 4.883 4.660 -0.000 0.000 0.316 65 W C 0.723 177.179 176.519 -0.105 0.000 1.375 65 W CA -0.548 56.752 57.345 -0.075 0.000 1.261 65 W CB 0.744 30.132 29.460 -0.120 0.000 1.298 65 W HN 0.278 nan 8.180 nan 0.000 0.539 66 S N 3.404 119.148 115.700 0.073 0.000 2.455 66 S HA 0.228 4.698 4.470 -0.000 0.000 0.278 66 S C -0.409 174.257 174.600 0.110 0.000 1.216 66 S CA -0.616 57.572 58.200 -0.020 0.000 1.055 66 S CB 0.159 63.135 63.200 -0.373 0.000 0.939 66 S HN 0.281 nan 8.310 nan 0.000 0.494 67 V N 8.041 128.017 119.914 0.102 0.000 2.320 67 V HA 0.308 4.428 4.120 -0.000 0.000 0.265 67 V C -0.511 175.684 176.094 0.169 0.000 1.048 67 V CA -0.474 61.891 62.300 0.109 0.000 0.865 67 V CB -0.361 31.487 31.823 0.042 0.000 1.043 67 V HN 0.841 nan 8.190 nan 0.000 0.474 68 Y N 3.982 124.321 120.300 0.064 0.000 2.409 68 Y HA 0.676 5.226 4.550 -0.000 0.000 0.343 68 Y C -0.110 175.800 175.900 0.016 0.000 0.973 68 Y CA -0.436 57.663 58.100 -0.001 0.000 1.064 68 Y CB 2.251 40.676 38.460 -0.057 0.000 1.207 68 Y HN 0.460 nan 8.280 nan 0.000 0.452 69 T N 8.211 122.251 114.554 -0.857 0.000 2.879 69 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 69 T C -2.900 171.232 174.700 -0.946 0.000 0.993 69 T CA -2.145 59.543 62.100 -0.687 0.000 0.975 69 T CB 1.164 69.918 68.868 -0.189 0.000 0.981 69 T HN 0.486 nan 8.240 nan 0.000 0.439 70 P HA 0.048 nan 4.420 nan 0.000 0.270 70 P C 0.630 177.770 177.300 -0.267 0.000 1.216 70 P CA -0.216 62.568 63.100 -0.526 0.000 0.788 70 P CB 0.404 31.960 31.700 -0.240 0.000 0.883 71 c N 0.240 118.705 118.600 -0.226 0.000 2.432 71 c HA -0.099 4.471 4.570 -0.000 0.000 0.280 71 c C 1.822 175.766 174.090 -0.243 0.000 1.353 71 c CA 1.399 57.509 56.329 -0.366 0.000 1.766 71 c CB -1.610 40.803 42.510 -0.160 0.000 1.924 71 c HN 0.687 nan 8.230 nan 0.000 0.509 72 D N 0.480 120.812 120.400 -0.114 0.000 2.378 72 D HA -0.081 4.559 4.640 -0.000 0.000 0.227 72 D C 1.458 177.737 176.300 -0.035 0.000 1.012 72 D CA 1.211 55.176 54.000 -0.057 0.000 0.905 72 D CB -0.809 39.982 40.800 -0.015 0.000 0.895 72 D HN 0.590 nan 8.370 nan 0.000 0.532 73 T N -3.824 110.706 114.554 -0.041 0.000 3.086 73 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 73 T C 0.761 175.498 174.700 0.062 0.000 1.074 73 T CA -0.512 61.601 62.100 0.020 0.000 0.988 73 T CB -0.097 68.792 68.868 0.036 0.000 0.988 73 T HN 0.173 nan 8.240 nan 0.000 0.530 74 Q N 1.576 121.385 119.800 0.014 0.000 2.313 74 Q HA 0.170 4.510 4.340 -0.000 0.000 0.266 74 Q C -0.249 175.779 176.000 0.046 0.000 0.989 74 Q CA -0.088 55.751 55.803 0.061 0.000 0.890 74 Q CB 0.127 28.835 28.738 -0.051 0.000 1.200 74 Q HN 0.335 nan 8.270 nan 0.000 0.396 75 N N 2.306 121.051 118.700 0.075 0.000 2.782 75 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 75 N C -0.870 174.666 175.510 0.043 0.000 1.101 75 N CA 1.546 54.630 53.050 0.057 0.000 0.764 75 N CB -0.586 37.924 38.487 0.038 0.000 1.122 75 N HN 0.692 nan 8.380 nan 0.000 0.561 76 K N -0.506 119.923 120.400 0.049 0.000 3.747 76 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 76 K C -0.115 176.512 176.600 0.044 0.000 1.421 76 K CA 0.218 56.527 56.287 0.038 0.000 1.450 76 K CB 0.041 32.558 32.500 0.029 0.000 2.881 76 K HN 0.073 nan 8.250 nan 0.000 0.779 77 D N 0.758 121.184 120.400 0.044 0.000 2.593 77 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 77 D C 0.905 177.235 176.300 0.050 0.000 1.257 77 D CA -0.088 53.938 54.000 0.043 0.000 0.828 77 D CB 0.583 41.403 40.800 0.034 0.000 1.049 77 D HN 0.281 nan 8.370 nan 0.000 0.490 78 A N 0.469 123.332 122.820 0.071 0.000 1.908 78 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 78 A C 2.158 179.768 177.584 0.043 0.000 1.181 78 A CA 1.688 53.774 52.037 0.080 0.000 0.627 78 A CB -0.688 18.412 19.000 0.166 0.000 0.818 78 A HN 0.203 nan 8.150 nan 0.000 0.445 79 V N 0.039 119.985 119.914 0.053 0.000 2.358 79 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 79 V C 2.637 178.755 176.094 0.039 0.000 1.047 79 V CA 2.139 64.467 62.300 0.048 0.000 1.035 79 V CB -0.861 30.998 31.823 0.060 0.000 0.658 79 V HN 0.671 nan 8.190 nan 0.000 0.452 80 R N 0.385 120.908 120.500 0.038 0.000 2.070 80 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 80 R C 2.565 178.882 176.300 0.028 0.000 1.137 80 R CA 1.728 57.847 56.100 0.032 0.000 0.945 80 R CB -0.236 30.082 30.300 0.029 0.000 0.845 80 R HN 0.404 nan 8.270 nan 0.000 0.430 81 R N -0.430 120.087 120.500 0.028 0.000 2.096 81 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 81 R C 2.264 178.578 176.300 0.023 0.000 1.127 81 R CA 1.912 58.029 56.100 0.028 0.000 0.968 81 R CB -0.395 29.924 30.300 0.033 0.000 0.861 81 R HN 0.329 nan 8.270 nan 0.000 0.440 82 T N 1.806 116.368 114.554 0.013 0.000 2.746 82 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 82 T C 1.893 176.608 174.700 0.025 0.000 1.039 82 T CA 1.055 63.161 62.100 0.009 0.000 1.142 82 T CB -0.125 68.743 68.868 0.000 0.000 0.866 82 T HN 0.155 nan 8.240 nan 0.000 0.444 83 L N 0.634 121.876 121.223 0.033 0.000 2.083 83 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 83 L C 2.695 179.587 176.870 0.038 0.000 1.083 83 L CA 1.373 56.239 54.840 0.043 0.000 0.752 83 L CB -0.634 41.451 42.059 0.043 0.000 0.899 83 L HN 0.364 nan 8.230 nan 0.000 0.433 84 E N -0.299 119.917 120.200 0.027 0.000 2.072 84 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 84 E C 2.249 178.855 176.600 0.011 0.000 0.985 84 E CA 0.800 57.212 56.400 0.019 0.000 0.801 84 E CB -0.005 29.705 29.700 0.016 0.000 0.750 84 E HN 0.439 nan 8.360 nan 0.000 0.452 85 Q N -0.049 119.762 119.800 0.018 0.000 2.224 85 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 85 Q C 2.015 177.994 176.000 -0.035 0.000 0.970 85 Q CA 1.101 56.913 55.803 0.015 0.000 0.865 85 Q CB -0.106 28.668 28.738 0.061 0.000 0.922 85 Q HN 0.423 nan 8.270 nan 0.000 0.445 86 M N -0.177 119.400 119.600 -0.038 0.000 2.349 86 M HA -0.108 4.372 4.480 -0.000 0.000 0.266 86 M C 1.462 177.639 176.300 -0.206 0.000 1.076 86 M CA 1.130 56.349 55.300 -0.136 0.000 1.126 86 M CB -0.114 32.471 32.600 -0.024 0.000 1.392 86 M HN 0.043 nan 8.290 nan 0.000 0.440 87 D N 0.378 120.780 120.400 0.003 0.000 2.103 87 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 87 D C 1.861 178.151 176.300 -0.017 0.000 0.978 87 D CA 0.934 54.988 54.000 0.090 0.000 0.829 87 D CB 0.120 40.953 40.800 0.056 0.000 0.981 87 D HN 0.044 nan 8.370 nan 0.000 0.464 88 V N -0.315 119.562 119.914 -0.060 0.000 2.469 88 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 88 V C 2.198 178.193 176.094 -0.166 0.000 1.064 88 V CA 1.533 63.782 62.300 -0.086 0.000 1.066 88 V CB -0.140 31.643 31.823 -0.066 0.000 0.667 88 V HN 0.198 nan 8.190 nan 0.000 0.461 89 V N -0.457 119.310 119.914 -0.245 0.000 2.453 89 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 89 V C 2.159 178.067 176.094 -0.310 0.000 1.048 89 V CA 2.290 64.376 62.300 -0.356 0.000 1.049 89 V CB -0.934 30.691 31.823 -0.331 0.000 0.672 89 V HN 0.709 nan 8.190 nan 0.000 0.457 90 H N -0.102 118.829 119.070 -0.231 0.000 2.353 90 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 90 H C 2.600 177.796 175.328 -0.221 0.000 1.090 90 H CA 1.626 57.471 56.048 -0.337 0.000 1.327 90 H CB 0.030 29.599 29.762 -0.322 0.000 1.383 90 H HN 0.274 nan 8.280 nan 0.000 0.508 91 R N 0.038 120.519 120.500 -0.032 0.000 2.090 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 91 R C 2.387 178.671 176.300 -0.026 0.000 1.110 91 R CA 1.182 57.258 56.100 -0.039 0.000 0.973 91 R CB -0.205 30.072 30.300 -0.038 0.000 0.869 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 M N 0.354 119.923 119.600 -0.051 0.000 2.108 92 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 92 M C 1.819 178.234 176.300 0.191 0.000 1.066 92 M CA 1.709 57.026 55.300 0.028 0.000 1.107 92 M CB -0.093 32.342 32.600 -0.276 0.000 1.356 92 M HN 0.233 nan 8.290 nan 0.000 0.406 93 C N -0.128 119.210 119.300 0.063 0.000 2.456 93 C HA 0.004 4.464 4.460 -0.000 0.000 0.279 93 C C 2.527 177.627 174.990 0.183 0.000 1.427 93 C CA 0.536 59.685 59.018 0.218 0.000 1.778 93 C CB -1.388 26.454 27.740 0.169 0.000 1.842 93 C HN 0.552 nan 8.230 nan 0.000 0.531 94 R N -0.335 120.208 120.500 0.073 0.000 2.156 94 R HA 0.133 4.473 4.340 -0.000 0.000 0.207 94 R C 2.186 178.461 176.300 -0.042 0.000 1.040 94 R CA 0.572 56.680 56.100 0.014 0.000 1.013 94 R CB -0.223 30.060 30.300 -0.029 0.000 0.931 94 R HN 0.490 nan 8.270 nan 0.000 0.465 95 M N -0.327 119.215 119.600 -0.096 0.000 2.254 95 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 95 M C -0.124 175.845 176.300 -0.552 0.000 1.066 95 M CA 1.624 56.712 55.300 -0.353 0.000 1.123 95 M CB 0.555 32.873 32.600 -0.471 0.000 1.388 95 M HN 0.001 nan 8.290 nan 0.000 0.425 96 Y N -0.493 119.855 120.300 0.080 0.000 2.525 96 Y HA 0.335 4.885 4.550 -0.000 0.000 0.365 96 Y C -1.844 174.077 175.900 0.034 0.000 0.929 96 Y CA -2.206 55.915 58.100 0.035 0.000 1.196 96 Y CB -0.322 38.150 38.460 0.020 0.000 1.232 96 Y HN 0.191 nan 8.280 nan 0.000 0.613 97 P HA -0.192 nan 4.420 nan 0.000 0.225 97 P C 1.014 178.353 177.300 0.064 0.000 1.148 97 P CA 1.394 64.555 63.100 0.100 0.000 0.779 97 P CB 0.514 32.246 31.700 0.053 0.000 0.780 98 E N -0.113 120.106 120.200 0.032 0.000 2.371 98 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 98 E C 0.975 177.551 176.600 -0.040 0.000 1.012 98 E CA 1.115 57.516 56.400 0.002 0.000 0.860 98 E CB -1.014 28.683 29.700 -0.005 0.000 0.811 98 E HN 0.129 nan 8.360 nan 0.000 0.502 99 T N 0.093 114.582 114.554 -0.107 0.000 3.146 99 T HA 0.196 4.546 4.350 -0.000 0.000 0.235 99 T C 0.057 174.635 174.700 -0.204 0.000 0.985 99 T CA 0.064 61.985 62.100 -0.300 0.000 1.265 99 T CB -0.159 68.274 68.868 -0.725 0.000 0.946 99 T HN 0.012 nan 8.240 nan 0.000 0.418 100 F N 1.650 121.691 119.950 0.151 0.000 2.384 100 F HA 0.610 5.137 4.527 -0.000 0.000 0.338 100 F C -0.138 175.758 175.800 0.159 0.000 1.103 100 F CA -1.794 56.311 58.000 0.176 0.000 1.157 100 F CB 0.513 39.625 39.000 0.187 0.000 1.167 100 F HN -0.020 nan 8.300 nan 0.000 0.529 101 L N 4.866 126.311 121.223 0.370 0.000 2.388 101 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 101 L C -1.310 175.706 176.870 0.243 0.000 0.995 101 L CA -0.830 54.158 54.840 0.247 0.000 0.864 101 L CB 0.374 42.529 42.059 0.160 0.000 1.216 101 L HN 0.505 nan 8.230 nan 0.000 0.430 102 Y N 5.842 126.222 120.300 0.135 0.000 2.569 102 Y HA 0.481 5.031 4.550 -0.000 0.000 0.332 102 Y C -0.285 175.650 175.900 0.059 0.000 1.120 102 Y CA 0.301 58.460 58.100 0.099 0.000 1.416 102 Y CB 0.515 39.036 38.460 0.102 0.000 1.210 102 Y HN 0.474 nan 8.280 nan 0.000 0.528 103 V N 2.471 122.079 119.914 -0.511 0.000 3.130 103 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 103 V C -0.096 175.677 176.094 -0.534 0.000 1.158 103 V CA -0.237 61.803 62.300 -0.433 0.000 1.029 103 V CB 1.740 33.434 31.823 -0.216 0.000 1.057 103 V HN 0.797 nan 8.190 nan 0.000 0.436 104 T N -2.790 111.574 114.554 -0.317 0.000 3.328 104 T HA 0.423 4.773 4.350 -0.000 0.000 0.305 104 T C 0.245 174.911 174.700 -0.056 0.000 0.939 104 T CA 0.478 62.471 62.100 -0.178 0.000 0.950 104 T CB -0.127 68.620 68.868 -0.202 0.000 1.182 104 T HN 1.143 nan 8.240 nan 0.000 0.545 105 S N 0.486 116.086 115.700 -0.166 0.000 2.627 105 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 105 S C 1.275 175.539 174.600 -0.560 0.000 1.127 105 S CA 0.144 58.124 58.200 -0.367 0.000 0.863 105 S CB 1.927 64.982 63.200 -0.242 0.000 1.121 105 S HN 0.359 nan 8.310 nan 0.000 0.479 106 S N 2.351 117.511 115.700 -0.900 0.000 2.383 106 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 106 S C 1.932 176.349 174.600 -0.306 0.000 1.026 106 S CA 1.060 58.880 58.200 -0.632 0.000 0.981 106 S CB -0.834 62.041 63.200 -0.542 0.000 0.818 106 S HN 0.961 nan 8.310 nan 0.000 0.472 107 A N 1.682 124.343 122.820 -0.265 0.000 1.969 107 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 107 A C 2.326 179.816 177.584 -0.157 0.000 1.169 107 A CA 1.341 53.278 52.037 -0.167 0.000 0.635 107 A CB -1.595 17.329 19.000 -0.127 0.000 0.810 107 A HN 0.651 nan 8.150 nan 0.000 0.445 108 G N 0.108 108.801 108.800 -0.179 0.000 2.408 108 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 108 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 108 G C 1.498 176.295 174.900 -0.173 0.000 1.150 108 G CA 1.043 46.054 45.100 -0.148 0.000 0.776 108 G HN 0.474 nan 8.290 nan 0.000 0.542 109 I N 0.234 120.664 120.570 -0.233 0.000 2.179 109 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 109 I C 2.997 178.768 176.117 -0.577 0.000 1.088 109 I CA 1.015 62.093 61.300 -0.371 0.000 1.357 109 I CB -0.191 37.598 38.000 -0.353 0.000 1.051 109 I HN 0.087 nan 8.210 nan 0.000 0.409 110 R N 0.095 120.352 120.500 -0.405 0.000 2.152 110 R HA -0.213 4.127 4.340 -0.000 0.000 0.232 110 R C 2.249 178.498 176.300 -0.085 0.000 1.117 110 R CA 1.091 57.031 56.100 -0.267 0.000 0.981 110 R CB -0.278 29.957 30.300 -0.109 0.000 0.870 110 R HN 0.304 nan 8.270 nan 0.000 0.451 111 Q N 0.774 120.523 119.800 -0.086 0.000 2.083 111 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 111 Q C 1.956 177.977 176.000 0.035 0.000 0.969 111 Q CA 1.805 57.601 55.803 -0.012 0.000 0.838 111 Q CB -0.193 28.530 28.738 -0.025 0.000 0.900 111 Q HN 0.293 nan 8.270 nan 0.000 0.436 112 A N -0.224 122.602 122.820 0.010 0.000 1.908 112 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 112 A C 2.091 179.819 177.584 0.240 0.000 1.181 112 A CA 1.390 53.485 52.037 0.097 0.000 0.627 112 A CB -1.087 17.957 19.000 0.074 0.000 0.818 112 A HN 0.542 nan 8.150 nan 0.000 0.445 113 F N -0.610 119.365 119.950 0.042 0.000 2.069 113 F HA -0.242 4.285 4.527 0.000 0.000 0.298 113 F C 2.835 178.658 175.800 0.038 0.000 1.113 113 F CA 1.301 59.328 58.000 0.044 0.000 1.214 113 F CB -0.220 38.808 39.000 0.048 0.000 0.978 113 F HN 0.176 nan 8.300 nan 0.000 0.474 114 R N 0.394 121.043 120.500 0.248 0.000 2.105 114 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 114 R C 1.541 177.902 176.300 0.101 0.000 1.135 114 R CA 1.561 57.744 56.100 0.139 0.000 0.967 114 R CB -0.324 30.035 30.300 0.099 0.000 0.861 114 R HN 0.427 nan 8.270 nan 0.000 0.442 115 E N -0.987 119.275 120.200 0.103 0.000 2.479 115 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 115 E C 0.597 177.240 176.600 0.071 0.000 1.049 115 E CA 0.296 56.741 56.400 0.076 0.000 0.870 115 E CB 0.704 30.445 29.700 0.069 0.000 0.944 115 E HN 0.495 nan 8.360 nan 0.000 0.492 116 G N 2.294 111.147 108.800 0.088 0.000 2.176 116 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 116 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 116 G C -0.059 174.878 174.900 0.062 0.000 1.024 116 G CA 0.454 45.590 45.100 0.059 0.000 0.755 116 G HN 0.150 nan 8.290 nan 0.000 0.507 117 K N -0.613 119.852 120.400 0.109 0.000 2.208 117 K HA 0.598 4.918 4.320 -0.000 0.000 0.247 117 K C 0.236 176.945 176.600 0.181 0.000 0.953 117 K CA -1.036 55.319 56.287 0.114 0.000 0.837 117 K CB 2.563 35.131 32.500 0.114 0.000 1.131 117 K HN -0.015 nan 8.250 nan 0.000 0.431 118 V N 2.756 122.791 119.914 0.201 0.000 2.397 118 V HA 0.063 4.183 4.120 -0.000 0.000 0.262 118 V C 0.297 176.583 176.094 0.321 0.000 1.047 118 V CA -0.472 62.001 62.300 0.289 0.000 1.003 118 V CB 0.261 32.328 31.823 0.406 0.000 1.037 118 V HN 0.847 nan 8.190 nan 0.000 0.480 119 A N 4.932 127.880 122.820 0.213 0.000 2.522 119 A HA 0.384 4.704 4.320 -0.000 0.000 0.256 119 A C 0.653 178.288 177.584 0.084 0.000 1.086 119 A CA 0.198 52.293 52.037 0.096 0.000 0.763 119 A CB -0.011 18.963 19.000 -0.043 0.000 1.024 119 A HN 0.741 nan 8.150 nan 0.000 0.502 120 S N 2.327 118.109 115.700 0.138 0.000 2.530 120 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 120 S C -0.497 174.119 174.600 0.027 0.000 1.085 120 S CA -0.354 57.983 58.200 0.229 0.000 1.096 120 S CB 0.539 64.045 63.200 0.510 0.000 0.988 120 S HN 0.544 nan 8.310 nan 0.000 0.466 121 L N 2.640 123.760 121.223 -0.171 0.000 2.256 121 L HA 0.681 5.021 4.340 -0.000 0.000 0.261 121 L C -0.470 176.342 176.870 -0.097 0.000 1.022 121 L CA -0.662 54.000 54.840 -0.298 0.000 0.828 121 L CB 0.933 42.529 42.059 -0.771 0.000 1.374 121 L HN 0.517 nan 8.230 nan 0.000 0.436 122 I N 0.202 120.736 120.570 -0.060 0.000 2.404 122 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 122 I C -0.042 175.990 176.117 -0.141 0.000 0.992 122 I CA -0.364 60.927 61.300 -0.015 0.000 1.149 122 I CB 1.837 39.853 38.000 0.026 0.000 1.315 122 I HN 0.635 nan 8.210 nan 0.000 0.446 123 G N 5.521 114.131 108.800 -0.317 0.000 2.644 123 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 123 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 123 G C -0.957 173.735 174.900 -0.346 0.000 1.395 123 G CA -0.322 44.189 45.100 -0.981 0.000 0.964 123 G HN 0.321 nan 8.290 nan 0.000 0.511 124 V N 2.513 122.355 119.914 -0.120 0.000 2.389 124 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 124 V C 0.541 176.763 176.094 0.213 0.000 1.049 124 V CA -0.365 61.977 62.300 0.071 0.000 0.932 124 V CB 1.133 33.002 31.823 0.075 0.000 1.011 124 V HN 0.829 nan 8.190 nan 0.000 0.475 125 E N 4.589 124.949 120.200 0.268 0.000 1.936 125 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 125 E C 0.217 176.969 176.600 0.253 0.000 1.076 125 E CA 0.144 56.765 56.400 0.369 0.000 0.870 125 E CB 0.264 30.280 29.700 0.527 0.000 1.093 125 E HN 0.963 nan 8.360 nan 0.000 0.411 126 G N 1.996 110.914 108.800 0.196 0.000 2.957 126 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.636 126 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.636 126 G C 0.415 175.335 174.900 0.033 0.000 1.401 126 G CA -0.470 44.714 45.100 0.140 0.000 0.941 126 G HN 0.515 nan 8.290 nan 0.000 0.610 127 G N 1.266 110.163 108.800 0.163 0.000 2.484 127 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 127 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 127 G C 1.373 176.453 174.900 0.300 0.000 1.130 127 G CA 1.512 46.793 45.100 0.301 0.000 0.784 127 G HN 1.305 nan 8.290 nan 0.000 0.543 128 H N -0.009 119.149 119.070 0.147 0.000 2.543 128 H HA 0.104 4.660 4.556 -0.000 0.000 0.286 128 H C 1.887 177.295 175.328 0.134 0.000 1.037 128 H CA 1.121 57.247 56.048 0.130 0.000 1.250 128 H CB -0.360 29.432 29.762 0.051 0.000 1.373 128 H HN 0.242 nan 8.280 nan 0.000 0.580 129 S N 1.167 116.742 115.700 -0.208 0.000 2.428 129 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 129 S C 2.166 176.797 174.600 0.052 0.000 1.014 129 S CA 0.859 58.991 58.200 -0.114 0.000 0.957 129 S CB -0.194 62.923 63.200 -0.139 0.000 0.784 129 S HN 0.712 nan 8.310 nan 0.000 0.499 130 I N -0.980 119.673 120.570 0.138 0.000 3.728 130 I HA 0.256 4.426 4.170 -0.000 0.000 0.307 130 I C 0.071 176.300 176.117 0.188 0.000 1.276 130 I CA 0.226 61.623 61.300 0.162 0.000 1.285 130 I CB -0.169 37.937 38.000 0.176 0.000 1.038 130 I HN -0.056 nan 8.210 nan 0.000 0.445 131 D N 2.438 122.972 120.400 0.223 0.000 2.697 131 D HA -0.242 4.398 4.640 -0.000 0.000 0.235 131 D C 0.475 176.911 176.300 0.227 0.000 1.167 131 D CA 1.016 55.146 54.000 0.218 0.000 0.656 131 D CB -1.149 39.741 40.800 0.151 0.000 1.025 131 D HN 0.591 nan 8.370 nan 0.000 0.419 132 S N -1.198 114.708 115.700 0.344 0.000 3.549 132 S HA -0.239 4.231 4.470 -0.000 0.000 0.366 132 S C 0.087 174.770 174.600 0.139 0.000 1.012 132 S CA 0.978 59.341 58.200 0.272 0.000 1.141 132 S CB -1.192 62.086 63.200 0.131 0.000 0.910 132 S HN 0.769 nan 8.310 nan 0.000 0.471 133 S N -0.501 115.317 115.700 0.197 0.000 2.561 133 S HA 0.632 5.102 4.470 -0.000 0.000 0.303 133 S C 0.750 175.444 174.600 0.156 0.000 1.110 133 S CA -0.960 57.337 58.200 0.162 0.000 1.034 133 S CB 1.019 64.288 63.200 0.114 0.000 1.010 133 S HN 0.298 nan 8.310 nan 0.000 0.482 134 L N 4.352 125.675 121.223 0.167 0.000 2.217 134 L HA 0.155 4.495 4.340 -0.000 0.000 0.211 134 L C 2.562 179.460 176.870 0.048 0.000 1.107 134 L CA 1.365 56.247 54.840 0.070 0.000 0.783 134 L CB -0.441 41.657 42.059 0.065 0.000 0.919 134 L HN 0.856 nan 8.230 nan 0.000 0.442 135 G N -0.774 108.064 108.800 0.062 0.000 2.403 135 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 135 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 135 G C 1.560 176.498 174.900 0.063 0.000 1.154 135 G CA 0.601 45.732 45.100 0.052 0.000 0.784 135 G HN 0.157 nan 8.290 nan 0.000 0.538 136 V N 0.863 120.822 119.914 0.074 0.000 2.358 136 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 136 V C 2.655 178.802 176.094 0.088 0.000 1.047 136 V CA 1.412 63.761 62.300 0.081 0.000 1.035 136 V CB -0.398 31.479 31.823 0.090 0.000 0.658 136 V HN 0.385 nan 8.190 nan 0.000 0.452 137 L N -0.149 121.121 121.223 0.079 0.000 2.012 137 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 137 L C 2.825 179.756 176.870 0.102 0.000 1.073 137 L CA 1.843 56.728 54.840 0.075 0.000 0.748 137 L CB -0.255 41.814 42.059 0.017 0.000 0.891 137 L HN 0.223 nan 8.230 nan 0.000 0.431 138 R N -0.712 119.836 120.500 0.081 0.000 2.148 138 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 138 R C 2.213 178.612 176.300 0.165 0.000 1.103 138 R CA 0.971 57.138 56.100 0.112 0.000 0.983 138 R CB -0.291 30.046 30.300 0.061 0.000 0.874 138 R HN 0.494 nan 8.270 nan 0.000 0.451 139 A N 1.145 124.038 122.820 0.122 0.000 1.872 139 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 139 A C 2.111 179.769 177.584 0.124 0.000 1.187 139 A CA 0.832 52.934 52.037 0.109 0.000 0.614 139 A CB -0.396 18.652 19.000 0.080 0.000 0.826 139 A HN 0.145 nan 8.150 nan 0.000 0.442 140 L N -1.887 119.416 121.223 0.133 0.000 2.083 140 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 140 L C 2.602 179.570 176.870 0.164 0.000 1.083 140 L CA 1.902 56.822 54.840 0.135 0.000 0.752 140 L CB -0.726 41.409 42.059 0.126 0.000 0.899 140 L HN 0.636 nan 8.230 nan 0.000 0.433 141 Y N 0.932 121.280 120.300 0.080 0.000 2.181 141 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 141 Y C 2.690 178.648 175.900 0.097 0.000 1.146 141 Y CA 1.646 59.798 58.100 0.087 0.000 1.164 141 Y CB -0.056 38.445 38.460 0.069 0.000 0.982 141 Y HN 0.186 nan 8.280 nan 0.000 0.515 142 Q N -0.102 119.740 119.800 0.072 0.000 2.230 142 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 142 Q C 1.841 177.839 176.000 -0.004 0.000 0.963 142 Q CA 1.162 56.958 55.803 -0.012 0.000 0.866 142 Q CB -0.009 28.776 28.738 0.078 0.000 0.931 142 Q HN 0.525 nan 8.270 nan 0.000 0.452 143 L N -0.878 120.382 121.223 0.061 0.000 2.599 143 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 143 L C 1.057 178.080 176.870 0.255 0.000 1.141 143 L CA 0.529 55.451 54.840 0.137 0.000 0.877 143 L CB 0.095 42.249 42.059 0.159 0.000 1.009 143 L HN 0.440 nan 8.230 nan 0.000 0.447 144 G N -0.334 108.541 108.800 0.126 0.000 2.211 144 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.201 144 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.201 144 G C 0.390 175.328 174.900 0.064 0.000 0.997 144 G CA -0.139 45.053 45.100 0.154 0.000 0.652 144 G HN 0.213 nan 8.290 nan 0.000 0.500 145 M N 1.299 120.943 119.600 0.073 0.000 2.327 145 M HA 0.309 4.789 4.480 -0.000 0.000 0.353 145 M C 1.123 177.513 176.300 0.149 0.000 1.539 145 M CA 0.455 55.813 55.300 0.097 0.000 1.039 145 M CB 0.311 32.992 32.600 0.135 0.000 1.967 145 M HN 0.088 nan 8.290 nan 0.000 0.459 146 R N 4.398 124.985 120.500 0.145 0.000 2.509 146 R HA 0.186 4.526 4.340 -0.000 0.000 0.297 146 R C -1.256 175.197 176.300 0.255 0.000 0.951 146 R CA 0.238 56.483 56.100 0.241 0.000 1.103 146 R CB 0.317 30.786 30.300 0.282 0.000 1.283 146 R HN 0.782 nan 8.270 nan 0.000 0.534 147 Y N -1.660 118.724 120.300 0.141 0.000 2.521 147 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 147 Y C -2.077 173.877 175.900 0.091 0.000 1.121 147 Y CA -2.452 55.676 58.100 0.047 0.000 1.037 147 Y CB 0.619 39.020 38.460 -0.099 0.000 1.330 147 Y HN -0.165 nan 8.280 nan 0.000 0.452 148 L N 3.674 125.133 121.223 0.393 0.000 2.372 148 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 148 L C -0.773 176.264 176.870 0.279 0.000 0.988 148 L CA -0.162 54.867 54.840 0.316 0.000 0.833 148 L CB 2.115 44.304 42.059 0.217 0.000 1.236 148 L HN 0.832 nan 8.230 nan 0.000 0.410 149 T N 6.510 121.253 114.554 0.314 0.000 2.775 149 T HA 0.211 4.561 4.350 -0.000 0.000 0.287 149 T C 1.909 176.711 174.700 0.170 0.000 0.909 149 T CA -0.222 61.994 62.100 0.193 0.000 1.081 149 T CB 0.109 69.136 68.868 0.266 0.000 0.891 149 T HN 0.600 nan 8.240 nan 0.000 0.544 150 L N 2.341 123.641 121.223 0.128 0.000 2.085 150 L HA -0.170 4.170 4.340 -0.000 0.000 0.218 150 L C 1.760 178.644 176.870 0.023 0.000 1.080 150 L CA 1.494 56.425 54.840 0.152 0.000 0.776 150 L CB -0.993 41.131 42.059 0.108 0.000 0.891 150 L HN 0.732 nan 8.230 nan 0.000 0.437 151 T N -6.346 108.231 114.554 0.040 0.000 2.787 151 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 151 T C -0.366 174.418 174.700 0.139 0.000 1.221 151 T CA -0.870 61.263 62.100 0.054 0.000 1.006 151 T CB 2.866 71.716 68.868 -0.029 0.000 1.328 151 T HN 0.124 nan 8.240 nan 0.000 0.509 152 H N -0.320 118.774 119.070 0.040 0.000 3.941 152 H HA 0.503 5.059 4.556 -0.000 0.000 0.343 152 H C 0.146 175.501 175.328 0.046 0.000 1.508 152 H CA -0.550 55.407 56.048 -0.151 0.000 1.343 152 H CB 1.258 31.033 29.762 0.022 0.000 0.810 152 H HN 0.566 nan 8.280 nan 0.000 0.757 153 S N 0.736 116.397 115.700 -0.065 0.000 2.815 153 S HA 0.233 4.703 4.470 -0.000 0.000 0.254 153 S C -0.473 174.150 174.600 0.038 0.000 1.197 153 S CA -0.068 58.215 58.200 0.139 0.000 1.216 153 S CB -1.516 61.826 63.200 0.236 0.000 0.871 153 S HN 0.487 nan 8.310 nan 0.000 0.473 154 c N -0.318 118.288 118.600 0.010 0.000 3.283 154 c HA 0.518 5.088 4.570 -0.000 0.000 0.359 154 c C -0.823 173.219 174.090 -0.080 0.000 1.160 154 c CA -1.670 54.621 56.329 -0.063 0.000 1.232 154 c CB 0.308 42.762 42.510 -0.093 0.000 1.571 154 c HN 0.227 nan 8.230 nan 0.000 0.522 155 N N 1.851 120.488 118.700 -0.106 0.000 2.508 155 N HA 0.558 5.298 4.740 -0.000 0.000 0.264 155 N C 0.488 175.902 175.510 -0.161 0.000 1.216 155 N CA 0.412 53.381 53.050 -0.134 0.000 0.943 155 N CB 1.328 39.748 38.487 -0.112 0.000 1.113 155 N HN 1.030 nan 8.380 nan 0.000 0.447 156 T N -2.047 112.339 114.554 -0.279 0.000 2.937 156 T HA 0.469 4.818 4.350 -0.000 0.000 0.283 156 T C -2.034 172.506 174.700 -0.266 0.000 1.012 156 T CA -1.824 60.078 62.100 -0.331 0.000 0.997 156 T CB 1.742 70.175 68.868 -0.725 0.000 1.136 156 T HN 0.110 nan 8.240 nan 0.000 0.551 157 P HA 0.088 nan 4.420 nan 0.000 0.234 157 P C 0.521 177.935 177.300 0.190 0.000 1.167 157 P CA 0.546 63.694 63.100 0.080 0.000 0.763 157 P CB -0.023 31.791 31.700 0.190 0.000 0.835 158 W N -2.831 118.549 121.300 0.134 0.000 2.304 158 W HA 0.758 5.418 4.660 -0.000 0.000 0.326 158 W C -0.793 175.784 176.519 0.096 0.000 0.920 158 W CA -0.565 56.872 57.345 0.153 0.000 1.518 158 W CB -0.048 29.586 29.460 0.290 0.000 1.112 158 W HN -0.197 nan 8.180 nan 0.000 0.528 159 A N 1.481 124.115 122.820 -0.310 0.000 2.555 159 A HA 0.473 4.793 4.320 -0.000 0.000 0.297 159 A C -1.618 175.827 177.584 -0.231 0.000 1.060 159 A CA -0.389 51.493 52.037 -0.259 0.000 0.710 159 A CB 1.210 19.943 19.000 -0.444 0.000 1.282 159 A HN -0.037 nan 8.150 nan 0.000 0.399 160 D N 1.317 121.649 120.400 -0.114 0.000 2.225 160 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 160 D C 0.339 176.602 176.300 -0.062 0.000 1.052 160 D CA 0.149 54.096 54.000 -0.088 0.000 0.909 160 D CB 1.299 42.067 40.800 -0.054 0.000 1.186 160 D HN 0.765 nan 8.370 nan 0.000 0.431 161 N N -0.024 118.642 118.700 -0.057 0.000 2.478 161 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 161 N C 1.374 176.897 175.510 0.021 0.000 1.221 161 N CA -0.963 52.095 53.050 0.013 0.000 0.979 161 N CB 0.835 39.327 38.487 0.008 0.000 1.202 161 N HN 0.527 nan 8.380 nan 0.000 0.564 162 W N 0.495 121.767 121.300 -0.046 0.000 2.364 162 W HA -0.106 4.554 4.660 0.000 0.000 0.281 162 W C 0.462 176.951 176.519 -0.049 0.000 1.219 162 W CA 0.442 57.748 57.345 -0.064 0.000 1.220 162 W CB -1.109 28.291 29.460 -0.100 0.000 1.127 162 W HN 0.425 nan 8.180 nan 0.000 0.556 163 L N 1.147 121.838 121.223 -0.888 0.000 2.549 163 L HA -0.168 4.172 4.340 -0.000 0.000 0.230 163 L C 2.449 179.097 176.870 -0.370 0.000 1.162 163 L CA 0.405 54.741 54.840 -0.839 0.000 0.834 163 L CB -0.525 41.069 42.059 -0.775 0.000 0.947 163 L HN -0.159 nan 8.230 nan 0.000 0.452 164 V N -0.622 119.157 119.914 -0.226 0.000 2.453 164 V HA -0.217 3.902 4.120 -0.000 0.000 0.247 164 V C 1.725 177.763 176.094 -0.092 0.000 1.048 164 V CA 1.578 63.800 62.300 -0.129 0.000 1.049 164 V CB -0.315 31.458 31.823 -0.084 0.000 0.672 164 V HN 0.443 nan 8.190 nan 0.000 0.457 165 D N 0.114 120.475 120.400 -0.066 0.000 2.363 165 D HA -0.059 4.581 4.640 -0.000 0.000 0.220 165 D C 2.044 178.337 176.300 -0.013 0.000 0.994 165 D CA 1.455 55.440 54.000 -0.025 0.000 0.890 165 D CB 0.177 40.982 40.800 0.008 0.000 0.906 165 D HN 0.646 nan 8.370 nan 0.000 0.530 166 T N -4.156 110.360 114.554 -0.064 0.000 3.023 166 T HA 0.366 4.716 4.350 -0.000 0.000 0.253 166 T C 1.648 176.308 174.700 -0.066 0.000 1.038 166 T CA 0.700 62.772 62.100 -0.047 0.000 0.962 166 T CB 0.923 69.730 68.868 -0.102 0.000 1.018 166 T HN 0.136 nan 8.240 nan 0.000 0.521 167 G N 1.368 110.116 108.800 -0.086 0.000 2.217 167 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 167 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 167 G C 0.665 175.511 174.900 -0.091 0.000 0.990 167 G CA 0.376 45.433 45.100 -0.072 0.000 0.627 167 G HN 0.498 nan 8.290 nan 0.000 0.522 168 D N 0.747 121.067 120.400 -0.132 0.000 2.117 168 D HA 0.084 4.724 4.640 -0.000 0.000 0.198 168 D C 1.379 177.600 176.300 -0.132 0.000 0.982 168 D CA 1.512 55.431 54.000 -0.135 0.000 0.828 168 D CB -0.045 40.646 40.800 -0.182 0.000 0.967 168 D HN 0.431 nan 8.370 nan 0.000 0.464 169 S N 0.332 115.936 115.700 -0.161 0.000 2.525 169 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 169 S C -0.023 174.515 174.600 -0.102 0.000 1.152 169 S CA -0.712 57.407 58.200 -0.135 0.000 1.072 169 S CB 2.360 65.459 63.200 -0.168 0.000 1.027 169 S HN 0.007 nan 8.310 nan 0.000 0.500 170 E N 3.328 123.481 120.200 -0.078 0.000 2.301 170 E HA 0.220 4.570 4.350 -0.000 0.000 0.275 170 E C -2.281 174.284 176.600 -0.058 0.000 1.030 170 E CA -2.112 54.252 56.400 -0.060 0.000 0.852 170 E CB 0.495 30.167 29.700 -0.047 0.000 1.060 170 E HN 0.323 nan 8.360 nan 0.000 0.401 171 P HA -0.064 nan 4.420 nan 0.000 0.266 171 P C -0.454 176.827 177.300 -0.032 0.000 1.215 171 P CA 0.542 63.617 63.100 -0.040 0.000 0.763 171 P CB 1.257 32.938 31.700 -0.031 0.000 0.806 172 Q N 2.262 122.042 119.800 -0.033 0.000 2.388 172 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 172 Q C 1.516 177.514 176.000 -0.003 0.000 0.946 172 Q CA 0.675 56.465 55.803 -0.022 0.000 0.880 172 Q CB 0.261 28.980 28.738 -0.032 0.000 0.997 172 Q HN 0.355 nan 8.270 nan 0.000 0.552 173 S N 0.306 116.006 115.700 0.000 0.000 2.517 173 S HA 0.064 4.534 4.470 -0.000 0.000 0.214 173 S C -0.292 174.321 174.600 0.023 0.000 0.991 173 S CA -0.078 58.139 58.200 0.028 0.000 0.906 173 S CB 0.547 63.779 63.200 0.054 0.000 0.789 173 S HN 0.301 nan 8.310 nan 0.000 0.513 174 Q N 0.188 119.991 119.800 0.004 0.000 2.463 174 Q HA -0.205 4.135 4.340 -0.000 0.000 0.299 174 Q C 0.630 176.636 176.000 0.011 0.000 1.353 174 Q CA 0.888 56.692 55.803 0.002 0.000 0.828 174 Q CB -2.030 26.711 28.738 0.004 0.000 1.157 174 Q HN 0.725 nan 8.270 nan 0.000 0.436 175 G N -1.300 107.507 108.800 0.011 0.000 2.637 175 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.211 175 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.211 175 G C -0.814 174.114 174.900 0.047 0.000 1.213 175 G CA -0.356 44.757 45.100 0.022 0.000 1.207 175 G HN 0.194 nan 8.290 nan 0.000 0.559 176 L N 1.848 123.114 121.223 0.071 0.000 2.322 176 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 176 L C 1.106 178.052 176.870 0.127 0.000 1.014 176 L CA -0.347 54.569 54.840 0.127 0.000 0.815 176 L CB 1.987 44.119 42.059 0.121 0.000 1.247 176 L HN 0.901 nan 8.230 nan 0.000 0.421 177 S N 1.907 117.720 115.700 0.189 0.000 2.655 177 S HA 0.369 4.839 4.470 -0.000 0.000 0.265 177 S C -1.998 172.695 174.600 0.156 0.000 1.240 177 S CA -1.064 57.241 58.200 0.175 0.000 0.986 177 S CB 1.025 64.371 63.200 0.244 0.000 0.985 177 S HN 0.404 nan 8.310 nan 0.000 0.562 178 P HA -0.033 nan 4.420 nan 0.000 0.218 178 P C 1.081 178.446 177.300 0.109 0.000 1.148 178 P CA 0.906 64.067 63.100 0.101 0.000 0.822 178 P CB -0.072 31.684 31.700 0.095 0.000 0.784 179 F N 0.173 120.147 119.950 0.040 0.000 2.206 179 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 179 F C 2.199 177.953 175.800 -0.077 0.000 1.090 179 F CA 1.516 59.505 58.000 -0.019 0.000 1.323 179 F CB -0.730 38.265 39.000 -0.008 0.000 1.028 179 F HN -0.145 nan 8.300 nan 0.000 0.492 180 G N -0.248 108.571 108.800 0.032 0.000 2.422 180 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 180 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 180 G C 1.432 176.260 174.900 -0.120 0.000 1.146 180 G CA 0.823 45.953 45.100 0.051 0.000 0.769 180 G HN 0.441 nan 8.290 nan 0.000 0.547 181 Q N -0.277 119.480 119.800 -0.072 0.000 2.124 181 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 181 Q C 2.791 178.689 176.000 -0.170 0.000 0.977 181 Q CA 0.846 56.601 55.803 -0.079 0.000 0.850 181 Q CB -0.108 28.613 28.738 -0.029 0.000 0.901 181 Q HN 0.395 nan 8.270 nan 0.000 0.429 182 R N -0.166 120.169 120.500 -0.275 0.000 2.115 182 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 182 R C 2.289 178.326 176.300 -0.438 0.000 1.100 182 R CA 0.974 56.881 56.100 -0.321 0.000 0.980 182 R CB -0.190 29.914 30.300 -0.326 0.000 0.875 182 R HN 0.111 nan 8.270 nan 0.000 0.445 183 V N 0.567 120.077 119.914 -0.673 0.000 2.295 183 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 183 V C 2.365 178.257 176.094 -0.337 0.000 1.049 183 V CA 1.615 63.521 62.300 -0.655 0.000 1.024 183 V CB -0.356 30.859 31.823 -1.013 0.000 0.648 183 V HN 0.102 nan 8.190 nan 0.000 0.447 184 V N -0.113 119.662 119.914 -0.233 0.000 2.407 184 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 184 V C 2.442 178.470 176.094 -0.110 0.000 1.055 184 V CA 2.374 64.607 62.300 -0.113 0.000 1.049 184 V CB -0.643 31.147 31.823 -0.055 0.000 0.662 184 V HN 0.560 nan 8.190 nan 0.000 0.455 185 K N -0.102 120.219 120.400 -0.131 0.000 2.097 185 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 185 K C 2.173 178.704 176.600 -0.114 0.000 1.050 185 K CA 1.745 57.968 56.287 -0.106 0.000 0.938 185 K CB -0.028 32.410 32.500 -0.103 0.000 0.718 185 K HN 0.398 nan 8.250 nan 0.000 0.442 186 E N 1.020 121.128 120.200 -0.154 0.000 2.072 186 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 186 E C 1.902 178.421 176.600 -0.136 0.000 0.985 186 E CA 1.139 57.450 56.400 -0.149 0.000 0.801 186 E CB -0.205 29.387 29.700 -0.179 0.000 0.750 186 E HN 0.315 nan 8.360 nan 0.000 0.452 187 L N 0.333 121.484 121.223 -0.121 0.000 2.042 187 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 187 L C 2.142 178.975 176.870 -0.062 0.000 1.076 187 L CA 1.709 56.502 54.840 -0.078 0.000 0.749 187 L CB -0.509 41.525 42.059 -0.041 0.000 0.893 187 L HN 0.241 nan 8.230 nan 0.000 0.432 188 N N -0.606 118.059 118.700 -0.059 0.000 2.106 188 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 188 N C 1.980 177.461 175.510 -0.050 0.000 1.029 188 N CA 0.720 53.748 53.050 -0.038 0.000 0.848 188 N CB -0.095 38.371 38.487 -0.034 0.000 1.007 188 N HN 0.218 nan 8.380 nan 0.000 0.423 189 R N 1.268 121.723 120.500 -0.075 0.000 2.083 189 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 189 R C 2.055 178.283 176.300 -0.121 0.000 1.137 189 R CA 1.100 57.150 56.100 -0.083 0.000 0.951 189 R CB -0.235 30.011 30.300 -0.089 0.000 0.851 189 R HN 0.235 nan 8.270 nan 0.000 0.434 190 L N -1.029 120.076 121.223 -0.196 0.000 2.093 190 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 190 L C 1.198 177.909 176.870 -0.265 0.000 1.085 190 L CA 1.084 55.689 54.840 -0.392 0.000 0.755 190 L CB -0.105 41.584 42.059 -0.617 0.000 0.904 190 L HN 0.666 nan 8.230 nan 0.000 0.435 191 G N 0.060 108.814 108.800 -0.077 0.000 2.215 191 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.198 191 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.198 191 G C -0.303 174.719 174.900 0.203 0.000 1.047 191 G CA -0.233 44.918 45.100 0.084 0.000 0.747 191 G HN 0.051 nan 8.290 nan 0.000 0.495 192 V N 1.352 121.344 119.914 0.130 0.000 2.427 192 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 192 V C 1.127 177.293 176.094 0.120 0.000 1.034 192 V CA -0.858 61.556 62.300 0.190 0.000 0.893 192 V CB 1.686 33.608 31.823 0.165 0.000 0.982 192 V HN 0.371 nan 8.190 nan 0.000 0.452 193 L N 5.479 126.763 121.223 0.102 0.000 2.455 193 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 193 L C -0.049 176.824 176.870 0.005 0.000 1.174 193 L CA 0.272 55.114 54.840 0.003 0.000 0.869 193 L CB 0.284 42.268 42.059 -0.126 0.000 1.130 193 L HN 0.463 nan 8.230 nan 0.000 0.474 194 I N 2.787 123.327 120.570 -0.050 0.000 2.312 194 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 194 I C -0.102 175.903 176.117 -0.186 0.000 1.031 194 I CA -0.212 61.048 61.300 -0.067 0.000 1.293 194 I CB 1.086 39.049 38.000 -0.062 0.000 1.403 194 I HN 0.543 nan 8.210 nan 0.000 0.484 195 D N 6.867 127.152 120.400 -0.192 0.000 2.232 195 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 195 D C 0.239 176.328 176.300 -0.351 0.000 1.093 195 D CA -0.218 53.569 54.000 -0.355 0.000 0.845 195 D CB 1.360 41.899 40.800 -0.434 0.000 1.124 195 D HN 0.414 nan 8.370 nan 0.000 0.467 196 L N 2.461 123.306 121.223 -0.630 0.000 2.700 196 L HA 0.388 4.728 4.340 -0.000 0.000 0.234 196 L C 0.854 177.441 176.870 -0.472 0.000 1.156 196 L CA -0.455 53.977 54.840 -0.681 0.000 0.946 196 L CB -0.040 41.297 42.059 -1.203 0.000 1.216 196 L HN 0.382 nan 8.230 nan 0.000 0.493 197 A N -0.799 121.801 122.820 -0.366 0.000 2.462 197 A HA 0.195 4.515 4.320 -0.000 0.000 0.243 197 A C 0.809 178.299 177.584 -0.156 0.000 1.076 197 A CA 0.199 52.036 52.037 -0.334 0.000 0.773 197 A CB -0.062 18.561 19.000 -0.628 0.000 1.010 197 A HN 0.596 nan 8.150 nan 0.000 0.493 198 H N -1.787 117.094 119.070 -0.315 0.000 4.123 198 H HA -0.198 4.358 4.556 -0.000 0.000 0.146 198 H C 0.562 175.929 175.328 0.064 0.000 0.800 198 H CA 1.342 57.293 56.048 -0.162 0.000 1.256 198 H CB -2.202 27.488 29.762 -0.120 0.000 0.848 198 H HN 1.149 nan 8.280 nan 0.000 0.462 199 V N 0.869 120.836 119.914 0.088 0.000 3.036 199 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 199 V C 1.149 177.299 176.094 0.093 0.000 1.070 199 V CA 0.040 62.383 62.300 0.072 0.000 1.056 199 V CB 1.853 33.670 31.823 -0.010 0.000 1.084 199 V HN 0.406 nan 8.190 nan 0.000 0.471 200 S N 1.761 117.498 115.700 0.060 0.000 2.600 200 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 200 S C 0.972 175.587 174.600 0.024 0.000 1.325 200 S CA -0.005 58.223 58.200 0.046 0.000 1.002 200 S CB 1.198 64.402 63.200 0.006 0.000 0.921 200 S HN 0.925 nan 8.310 nan 0.000 0.554 201 V N 1.562 121.478 119.914 0.002 0.000 2.407 201 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 201 V C 2.926 179.018 176.094 -0.004 0.000 1.055 201 V CA 2.183 64.475 62.300 -0.013 0.000 1.049 201 V CB -1.841 29.948 31.823 -0.058 0.000 0.662 201 V HN 1.009 nan 8.190 nan 0.000 0.455 202 A N -0.049 122.767 122.820 -0.007 0.000 1.933 202 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 202 A C 2.397 179.984 177.584 0.005 0.000 1.175 202 A CA 2.451 54.486 52.037 -0.003 0.000 0.628 202 A CB -0.850 18.147 19.000 -0.005 0.000 0.814 202 A HN 0.513 nan 8.150 nan 0.000 0.444 203 T N -0.083 114.474 114.554 0.005 0.000 2.857 203 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 203 T C 1.948 176.648 174.700 0.000 0.000 1.048 203 T CA 1.576 63.680 62.100 0.006 0.000 1.139 203 T CB -0.283 68.583 68.868 -0.003 0.000 0.874 203 T HN 0.439 nan 8.240 nan 0.000 0.455 204 M N 0.822 120.427 119.600 0.008 0.000 2.065 204 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 204 M C 2.393 178.712 176.300 0.032 0.000 1.069 204 M CA 1.789 57.104 55.300 0.024 0.000 1.110 204 M CB -0.375 32.294 32.600 0.115 0.000 1.328 204 M HN 0.105 nan 8.290 nan 0.000 0.405 205 K N 0.245 120.662 120.400 0.028 0.000 2.057 205 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 205 K C 2.138 178.747 176.600 0.014 0.000 1.049 205 K CA 1.457 57.757 56.287 0.021 0.000 0.931 205 K CB -0.329 32.177 32.500 0.010 0.000 0.714 205 K HN 0.303 nan 8.250 nan 0.000 0.440 206 A N 1.010 123.837 122.820 0.012 0.000 1.883 206 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 206 A C 2.216 179.806 177.584 0.011 0.000 1.186 206 A CA 2.193 54.238 52.037 0.014 0.000 0.624 206 A CB -1.004 18.009 19.000 0.021 0.000 0.822 206 A HN 0.294 nan 8.150 nan 0.000 0.444 207 T N 0.248 114.805 114.554 0.005 0.000 2.857 207 T HA -0.011 4.338 4.350 -0.000 0.000 0.266 207 T C 1.782 176.475 174.700 -0.011 0.000 1.048 207 T CA 1.288 63.384 62.100 -0.007 0.000 1.139 207 T CB -0.324 68.528 68.868 -0.027 0.000 0.874 207 T HN 0.327 nan 8.240 nan 0.000 0.455 208 L N 0.814 122.036 121.223 -0.001 0.000 2.083 208 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 208 L C 2.996 179.870 176.870 0.008 0.000 1.083 208 L CA 1.012 55.858 54.840 0.010 0.000 0.752 208 L CB -0.441 41.641 42.059 0.038 0.000 0.899 208 L HN 0.213 nan 8.230 nan 0.000 0.433 209 Q N -0.701 119.103 119.800 0.007 0.000 2.062 209 Q HA -0.151 4.189 4.340 -0.000 0.000 0.196 209 Q C 2.264 178.264 176.000 0.001 0.000 0.967 209 Q CA 1.164 56.969 55.803 0.004 0.000 0.832 209 Q CB -0.393 28.348 28.738 0.005 0.000 0.899 209 Q HN 0.356 nan 8.270 nan 0.000 0.442 210 L N 1.034 122.256 121.223 -0.001 0.000 2.072 210 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 210 L C 1.120 177.983 176.870 -0.011 0.000 1.079 210 L CA 0.931 55.767 54.840 -0.006 0.000 0.752 210 L CB -0.485 41.571 42.059 -0.005 0.000 0.906 210 L HN -0.014 nan 8.230 nan 0.000 0.436 211 S N -0.140 115.552 115.700 -0.012 0.000 2.546 211 S HA -0.059 4.411 4.470 -0.000 0.000 0.290 211 S C 1.407 176.001 174.600 -0.010 0.000 1.290 211 S CA -0.143 58.048 58.200 -0.016 0.000 1.069 211 S CB 0.186 63.374 63.200 -0.020 0.000 0.846 211 S HN 0.416 nan 8.310 nan 0.000 0.495 212 R N 2.559 123.053 120.500 -0.011 0.000 2.275 212 R HA 0.199 4.539 4.340 -0.000 0.000 0.199 212 R C 0.452 176.753 176.300 0.002 0.000 0.989 212 R CA 0.727 56.824 56.100 -0.005 0.000 1.016 212 R CB -0.139 30.156 30.300 -0.009 0.000 0.918 212 R HN 0.693 nan 8.270 nan 0.000 0.473 213 A N 0.965 123.787 122.820 0.003 0.000 2.479 213 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 213 A C -2.675 174.915 177.584 0.009 0.000 1.121 213 A CA -1.774 50.271 52.037 0.013 0.000 0.743 213 A CB 1.401 20.415 19.000 0.025 0.000 1.323 213 A HN -0.025 nan 8.150 nan 0.000 0.415 214 P HA 0.274 nan 4.420 nan 0.000 0.268 214 P C 0.044 177.339 177.300 -0.008 0.000 1.204 214 P CA 0.098 63.206 63.100 0.014 0.000 0.768 214 P CB 0.653 32.369 31.700 0.027 0.000 0.842 215 V N 2.517 122.417 119.914 -0.024 0.000 3.406 215 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 215 V C -0.008 176.029 176.094 -0.095 0.000 1.136 215 V CA -0.674 61.574 62.300 -0.087 0.000 1.011 215 V CB 1.249 32.989 31.823 -0.137 0.000 1.221 215 V HN 0.523 nan 8.190 nan 0.000 0.454 216 I N -3.013 117.427 120.570 -0.217 0.000 3.195 216 I HA 0.701 4.871 4.170 -0.000 0.000 0.313 216 I C -1.839 174.056 176.117 -0.370 0.000 1.237 216 I CA -0.852 60.347 61.300 -0.169 0.000 0.963 216 I CB 2.530 40.377 38.000 -0.255 0.000 1.278 216 I HN 0.513 nan 8.210 nan 0.000 0.460 217 F N 1.789 121.599 119.950 -0.232 0.000 2.532 217 F HA 0.337 4.864 4.527 -0.000 0.000 0.365 217 F C 1.314 176.948 175.800 -0.275 0.000 1.112 217 F CA -0.560 57.287 58.000 -0.255 0.000 1.082 217 F CB 1.855 40.730 39.000 -0.209 0.000 1.319 217 F HN 0.639 nan 8.300 nan 0.000 0.457 218 S N 0.523 116.079 115.700 -0.240 0.000 2.442 218 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 218 S C 0.551 175.194 174.600 0.072 0.000 1.007 218 S CA 1.373 59.461 58.200 -0.187 0.000 0.965 218 S CB -0.560 62.406 63.200 -0.390 0.000 0.773 218 S HN 0.683 nan 8.310 nan 0.000 0.504 219 H N -1.177 117.790 119.070 -0.171 0.000 2.733 219 H HA 0.644 5.200 4.556 -0.000 0.000 0.230 219 H C -1.453 173.783 175.328 -0.154 0.000 1.402 219 H CA -0.674 55.278 56.048 -0.160 0.000 1.464 219 H CB -0.543 29.094 29.762 -0.207 0.000 1.877 219 H HN 0.090 nan 8.280 nan 0.000 0.593 220 S N 0.791 116.413 115.700 -0.130 0.000 2.541 220 S HA 0.651 5.121 4.470 -0.000 0.000 0.280 220 S C -0.193 174.343 174.600 -0.108 0.000 1.112 220 S CA -0.487 57.608 58.200 -0.174 0.000 0.925 220 S CB 2.541 65.657 63.200 -0.141 0.000 1.067 220 S HN 0.520 nan 8.310 nan 0.000 0.479 221 S N 1.192 116.832 115.700 -0.100 0.000 2.776 221 S HA 0.812 5.282 4.470 -0.000 0.000 0.306 221 S C -0.119 174.526 174.600 0.076 0.000 1.114 221 S CA -0.762 57.441 58.200 0.005 0.000 0.973 221 S CB 0.939 64.075 63.200 -0.107 0.000 1.250 221 S HN 0.922 nan 8.310 nan 0.000 0.549 222 A N 0.329 123.339 122.820 0.316 0.000 2.362 222 A HA 0.373 4.693 4.320 -0.000 0.000 0.276 222 A C 0.195 177.782 177.584 0.005 0.000 1.153 222 A CA -0.218 51.875 52.037 0.093 0.000 0.813 222 A CB -0.473 18.494 19.000 -0.056 0.000 1.081 222 A HN 0.907 nan 8.150 nan 0.000 0.507 223 Y N 2.517 122.737 120.300 -0.134 0.000 2.352 223 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 223 Y C 2.326 178.117 175.900 -0.182 0.000 1.136 223 Y CA 2.360 60.380 58.100 -0.133 0.000 1.227 223 Y CB 0.240 38.634 38.460 -0.109 0.000 0.991 223 Y HN 0.632 nan 8.280 nan 0.000 0.545 224 S N -0.860 114.676 115.700 -0.273 0.000 2.383 224 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 224 S C 1.920 176.240 174.600 -0.466 0.000 1.026 224 S CA 1.363 59.324 58.200 -0.399 0.000 0.981 224 S CB -0.364 62.507 63.200 -0.548 0.000 0.818 224 S HN 0.312 nan 8.310 nan 0.000 0.472 225 V N -0.413 119.159 119.914 -0.571 0.000 2.591 225 V HA 0.087 4.207 4.120 -0.000 0.000 0.249 225 V C 0.997 176.897 176.094 -0.322 0.000 1.053 225 V CA 0.585 62.566 62.300 -0.532 0.000 1.068 225 V CB -0.114 31.132 31.823 -0.962 0.000 0.689 225 V HN 0.628 nan 8.190 nan 0.000 0.462 226 c N 0.898 119.357 118.600 -0.235 0.000 2.620 226 c HA 0.744 5.314 4.570 -0.000 0.000 0.356 226 c C 0.788 174.695 174.090 -0.305 0.000 1.082 226 c CA -0.735 55.510 56.329 -0.139 0.000 1.293 226 c CB 0.417 42.974 42.510 0.078 0.000 1.836 226 c HN 0.470 nan 8.230 nan 0.000 0.453 227 A N 4.722 127.265 122.820 -0.462 0.000 2.900 227 A HA 0.422 4.741 4.320 -0.000 0.000 0.246 227 A C 0.794 178.200 177.584 -0.297 0.000 1.725 227 A CA 0.688 52.222 52.037 -0.838 0.000 1.400 227 A CB -0.543 18.060 19.000 -0.662 0.000 0.973 227 A HN 1.187 nan 8.150 nan 0.000 0.635 228 S N -0.209 115.429 115.700 -0.104 0.000 2.508 228 S HA 0.375 4.845 4.470 -0.000 0.000 0.284 228 S C 1.115 175.802 174.600 0.146 0.000 1.192 228 S CA -0.771 57.434 58.200 0.009 0.000 1.070 228 S CB 0.528 63.604 63.200 -0.206 0.000 1.004 228 S HN 0.522 nan 8.310 nan 0.000 0.493 229 R N 2.506 123.118 120.500 0.187 0.000 2.339 229 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 229 R C 1.153 177.393 176.300 -0.099 0.000 1.018 229 R CA 0.272 56.498 56.100 0.210 0.000 1.036 229 R CB -0.371 30.208 30.300 0.465 0.000 0.899 229 R HN 0.505 nan 8.270 nan 0.000 0.473 230 R N 0.184 120.290 120.500 -0.656 0.000 2.317 230 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 230 R C -0.225 175.666 176.300 -0.681 0.000 0.914 230 R CA 0.093 55.520 56.100 -1.121 0.000 1.060 230 R CB -0.060 29.078 30.300 -1.937 0.000 1.015 230 R HN 0.295 nan 8.270 nan 0.000 0.498 231 N N -0.890 117.597 118.700 -0.356 0.000 2.443 231 N HA 0.245 4.985 4.740 -0.000 0.000 0.293 231 N C -1.030 174.423 175.510 -0.094 0.000 1.159 231 N CA -0.604 52.344 53.050 -0.169 0.000 0.904 231 N CB 2.444 40.914 38.487 -0.027 0.000 1.214 231 N HN -0.291 nan 8.380 nan 0.000 0.513 232 V N 2.983 122.818 119.914 -0.132 0.000 2.408 232 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 232 V C -1.824 174.216 176.094 -0.089 0.000 1.047 232 V CA -1.326 60.853 62.300 -0.202 0.000 0.937 232 V CB 0.464 32.013 31.823 -0.456 0.000 0.999 232 V HN 0.613 nan 8.190 nan 0.000 0.472 233 P HA 0.196 nan 4.420 nan 0.000 0.274 233 P C 0.069 177.353 177.300 -0.026 0.000 1.237 233 P CA -0.300 62.752 63.100 -0.081 0.000 0.793 233 P CB 1.256 32.795 31.700 -0.268 0.000 0.977 234 D N 0.609 121.036 120.400 0.045 0.000 2.149 234 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 234 D C 1.398 177.692 176.300 -0.010 0.000 0.990 234 D CA 1.521 55.547 54.000 0.043 0.000 0.839 234 D CB -0.488 40.364 40.800 0.087 0.000 0.948 234 D HN 0.528 nan 8.370 nan 0.000 0.460 235 D N 0.366 120.754 120.400 -0.020 0.000 2.178 235 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 235 D C 2.044 178.325 176.300 -0.032 0.000 0.974 235 D CA 0.450 54.435 54.000 -0.026 0.000 0.841 235 D CB -0.607 40.178 40.800 -0.025 0.000 0.953 235 D HN 0.147 nan 8.370 nan 0.000 0.478 236 V N 0.858 120.745 119.914 -0.046 0.000 2.488 236 V HA -0.117 4.002 4.120 -0.000 0.000 0.246 236 V C 2.776 178.831 176.094 -0.065 0.000 1.046 236 V CA 0.768 63.045 62.300 -0.039 0.000 1.053 236 V CB -0.493 31.300 31.823 -0.049 0.000 0.679 236 V HN 0.173 nan 8.190 nan 0.000 0.458 237 L N -0.328 120.836 121.223 -0.098 0.000 2.127 237 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 237 L C 2.770 179.596 176.870 -0.074 0.000 1.089 237 L CA 1.542 56.314 54.840 -0.114 0.000 0.757 237 L CB -0.509 41.493 42.059 -0.096 0.000 0.899 237 L HN 0.290 nan 8.230 nan 0.000 0.434 238 R N -0.338 120.130 120.500 -0.053 0.000 2.148 238 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 238 R C 2.191 178.475 176.300 -0.026 0.000 1.088 238 R CA 0.842 56.917 56.100 -0.042 0.000 0.985 238 R CB -0.145 30.133 30.300 -0.036 0.000 0.880 238 R HN 0.374 nan 8.270 nan 0.000 0.451 239 L N 0.025 121.238 121.223 -0.016 0.000 2.109 239 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 239 L C 2.344 179.223 176.870 0.015 0.000 1.086 239 L CA 0.678 55.521 54.840 0.004 0.000 0.760 239 L CB -0.329 41.742 42.059 0.020 0.000 0.910 239 L HN -0.028 nan 8.230 nan 0.000 0.437 240 V N 0.665 120.585 119.914 0.010 0.000 2.287 240 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 240 V C 2.604 178.698 176.094 0.000 0.000 1.053 240 V CA 2.293 64.607 62.300 0.022 0.000 1.027 240 V CB -0.501 31.305 31.823 -0.030 0.000 0.646 240 V HN 0.478 nan 8.190 nan 0.000 0.447 241 K N 0.133 120.518 120.400 -0.024 0.000 2.057 241 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 241 K C 2.250 178.840 176.600 -0.016 0.000 1.049 241 K CA 2.056 58.326 56.287 -0.028 0.000 0.931 241 K CB -0.340 32.133 32.500 -0.044 0.000 0.714 241 K HN 0.490 nan 8.250 nan 0.000 0.440 242 Q N 0.013 119.805 119.800 -0.012 0.000 2.096 242 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 242 Q C 1.448 177.448 176.000 0.000 0.000 0.982 242 Q CA 2.242 58.040 55.803 -0.007 0.000 0.850 242 Q CB -0.104 28.630 28.738 -0.006 0.000 0.901 242 Q HN 0.619 nan 8.270 nan 0.000 0.422 243 T N -3.210 111.348 114.554 0.008 0.000 3.081 243 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 243 T C 0.301 175.010 174.700 0.015 0.000 1.100 243 T CA 0.517 62.625 62.100 0.013 0.000 1.038 243 T CB 0.209 69.089 68.868 0.020 0.000 0.962 243 T HN 0.373 nan 8.240 nan 0.000 0.516 244 D N 0.535 120.941 120.400 0.011 0.000 2.800 244 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 244 D C 0.121 176.434 176.300 0.022 0.000 1.137 244 D CA 0.402 54.409 54.000 0.012 0.000 0.718 244 D CB -1.517 39.290 40.800 0.013 0.000 1.084 244 D HN 0.501 nan 8.370 nan 0.000 0.432 245 S N -1.034 114.685 115.700 0.031 0.000 2.484 245 S HA 0.711 5.181 4.470 -0.000 0.000 0.256 245 S C 0.125 174.752 174.600 0.044 0.000 1.223 245 S CA -0.424 57.806 58.200 0.049 0.000 1.002 245 S CB 0.911 64.169 63.200 0.097 0.000 1.043 245 S HN 0.382 nan 8.310 nan 0.000 0.517 246 L N 0.502 121.770 121.223 0.074 0.000 2.513 246 L HA 0.606 4.945 4.340 -0.000 0.000 0.261 246 L C -1.820 175.107 176.870 0.096 0.000 0.945 246 L CA -0.340 54.527 54.840 0.045 0.000 0.848 246 L CB 1.745 43.810 42.059 0.009 0.000 1.334 246 L HN 0.346 nan 8.230 nan 0.000 0.407 247 V N 5.704 125.620 119.914 0.004 0.000 2.378 247 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 247 V C -0.071 175.997 176.094 -0.044 0.000 1.016 247 V CA -0.342 61.934 62.300 -0.040 0.000 0.840 247 V CB 1.473 33.169 31.823 -0.211 0.000 0.994 247 V HN 0.768 nan 8.190 nan 0.000 0.431 248 M N 4.896 124.484 119.600 -0.020 0.000 2.055 248 M HA 0.388 4.868 4.480 -0.000 0.000 0.347 248 M C -0.412 175.880 176.300 -0.013 0.000 1.123 248 M CA -0.587 54.693 55.300 -0.032 0.000 1.035 248 M CB 1.465 34.048 32.600 -0.029 0.000 1.484 248 M HN 0.359 nan 8.290 nan 0.000 0.428 249 V N 3.595 123.511 119.914 0.003 0.000 2.617 249 V HA -0.058 4.062 4.120 -0.000 0.000 0.304 249 V C 0.603 176.712 176.094 0.024 0.000 1.040 249 V CA 0.121 62.461 62.300 0.065 0.000 1.149 249 V CB -0.098 31.832 31.823 0.179 0.000 0.914 249 V HN 0.753 nan 8.190 nan 0.000 0.487 250 N N 3.763 122.475 118.700 0.021 0.000 2.434 250 N HA 0.259 4.999 4.740 -0.000 0.000 0.272 250 N C 0.167 175.756 175.510 0.131 0.000 1.040 250 N CA -0.476 52.569 53.050 -0.007 0.000 0.956 250 N CB 1.092 39.642 38.487 0.105 0.000 1.108 250 N HN 0.421 nan 8.380 nan 0.000 0.481 251 F N 2.043 121.912 119.950 -0.135 0.000 2.780 251 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 251 F C 0.905 176.620 175.800 -0.141 0.000 1.146 251 F CA -0.746 57.131 58.000 -0.204 0.000 1.428 251 F CB -1.466 37.298 39.000 -0.394 0.000 1.115 251 F HN 0.519 nan 8.300 nan 0.000 0.583 252 Y N 2.643 122.877 120.300 -0.110 0.000 2.865 252 Y HA -0.205 4.345 4.550 -0.000 0.000 0.338 252 Y C 1.537 177.309 175.900 -0.214 0.000 1.269 252 Y CA -0.584 57.370 58.100 -0.243 0.000 1.585 252 Y CB 0.311 38.450 38.460 -0.535 0.000 1.224 252 Y HN -0.036 nan 8.280 nan 0.000 0.554 253 N N 4.205 122.720 118.700 -0.308 0.000 2.049 253 N HA -0.278 4.462 4.740 -0.000 0.000 0.198 253 N C 0.780 176.004 175.510 -0.476 0.000 1.030 253 N CA 2.215 55.061 53.050 -0.340 0.000 0.870 253 N CB -0.360 37.974 38.487 -0.254 0.000 1.045 253 N HN 0.694 nan 8.380 nan 0.000 0.434 254 N N -0.675 117.455 118.700 -0.951 0.000 2.609 254 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 254 N C 0.413 175.793 175.510 -0.216 0.000 1.157 254 N CA 0.537 53.193 53.050 -0.657 0.000 0.918 254 N CB -0.013 37.988 38.487 -0.810 0.000 0.978 254 N HN 0.382 nan 8.380 nan 0.000 0.448 255 Y N -0.883 119.216 120.300 -0.335 0.000 2.430 255 Y HA 0.302 4.852 4.550 -0.000 0.000 0.248 255 Y C 1.499 177.273 175.900 -0.210 0.000 1.108 255 Y CA -0.715 57.271 58.100 -0.189 0.000 1.264 255 Y CB 0.363 38.747 38.460 -0.127 0.000 1.172 255 Y HN -0.003 nan 8.280 nan 0.000 0.520 256 I N -0.579 119.928 120.570 -0.105 0.000 2.512 256 I HA -0.062 4.108 4.170 -0.000 0.000 0.247 256 I C 2.010 178.175 176.117 0.080 0.000 1.094 256 I CA 1.500 62.695 61.300 -0.174 0.000 1.427 256 I CB -1.082 36.808 38.000 -0.184 0.000 1.149 256 I HN 0.096 nan 8.210 nan 0.000 0.438 257 S N -1.848 113.840 115.700 -0.021 0.000 2.523 257 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 257 S C 1.250 175.829 174.600 -0.035 0.000 0.996 257 S CA 0.211 58.402 58.200 -0.015 0.000 0.921 257 S CB -0.186 62.986 63.200 -0.047 0.000 0.829 257 S HN 0.376 nan 8.310 nan 0.000 0.495 258 c N 0.881 119.453 118.600 -0.047 0.000 4.400 258 c HA -0.120 4.450 4.570 -0.000 0.000 0.275 258 c C 0.654 174.706 174.090 -0.063 0.000 1.391 258 c CA 1.040 57.343 56.329 -0.042 0.000 1.816 258 c CB -2.707 39.780 42.510 -0.038 0.000 1.404 258 c HN 0.875 nan 8.230 nan 0.000 0.754 259 T N -1.788 112.708 114.554 -0.096 0.000 2.778 259 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 259 T C 0.719 175.339 174.700 -0.134 0.000 1.144 259 T CA 0.141 62.187 62.100 -0.089 0.000 1.010 259 T CB 0.884 69.718 68.868 -0.057 0.000 1.325 259 T HN 0.069 nan 8.240 nan 0.000 0.515 260 N N 0.669 119.311 118.700 -0.097 0.000 2.244 260 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 260 N C 0.355 175.817 175.510 -0.081 0.000 1.016 260 N CA 0.973 53.967 53.050 -0.094 0.000 0.866 260 N CB -0.006 38.456 38.487 -0.041 0.000 0.980 260 N HN 0.383 nan 8.380 nan 0.000 0.430 261 K N 0.394 120.756 120.400 -0.063 0.000 2.156 261 K HA 0.628 4.948 4.320 -0.000 0.000 0.271 261 K C -1.238 175.324 176.600 -0.062 0.000 0.995 261 K CA -0.436 55.821 56.287 -0.050 0.000 0.890 261 K CB 1.224 33.704 32.500 -0.032 0.000 1.073 261 K HN 0.057 nan 8.250 nan 0.000 0.454 262 A N 2.806 125.590 122.820 -0.061 0.000 2.599 262 A HA 0.502 4.822 4.320 -0.000 0.000 0.290 262 A C -1.725 175.822 177.584 -0.062 0.000 1.101 262 A CA -0.960 51.038 52.037 -0.065 0.000 0.674 262 A CB 1.349 20.296 19.000 -0.089 0.000 1.277 262 A HN 0.921 nan 8.150 nan 0.000 0.419 263 N N -1.148 117.512 118.700 -0.068 0.000 3.102 263 N HA 0.502 5.242 4.740 -0.000 0.000 0.299 263 N C 0.219 175.663 175.510 -0.110 0.000 1.482 263 N CA -0.570 52.434 53.050 -0.077 0.000 0.785 263 N CB 0.781 39.235 38.487 -0.056 0.000 1.680 263 N HN 0.546 nan 8.380 nan 0.000 0.594 264 L N -0.637 120.512 121.223 -0.123 0.000 2.191 264 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 264 L C 1.986 178.777 176.870 -0.131 0.000 1.103 264 L CA 1.365 56.105 54.840 -0.166 0.000 0.769 264 L CB -0.345 41.621 42.059 -0.155 0.000 0.908 264 L HN 0.790 nan 8.230 nan 0.000 0.438 265 S N -0.806 114.843 115.700 -0.084 0.000 2.371 265 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 265 S C 1.882 176.464 174.600 -0.030 0.000 1.029 265 S CA 1.297 59.462 58.200 -0.057 0.000 0.978 265 S CB -0.104 63.073 63.200 -0.038 0.000 0.833 265 S HN 0.585 nan 8.310 nan 0.000 0.466 266 Q N 0.149 119.936 119.800 -0.022 0.000 2.170 266 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 266 Q C 2.204 178.264 176.000 0.100 0.000 0.976 266 Q CA 1.581 57.402 55.803 0.030 0.000 0.858 266 Q CB -0.226 28.524 28.738 0.020 0.000 0.907 266 Q HN 0.437 nan 8.270 nan 0.000 0.433 267 V N 0.727 120.640 119.914 -0.001 0.000 2.358 267 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 267 V C 2.200 178.327 176.094 0.054 0.000 1.047 267 V CA 1.709 63.999 62.300 -0.017 0.000 1.035 267 V CB -0.818 30.860 31.823 -0.242 0.000 0.658 267 V HN 0.387 nan 8.190 nan 0.000 0.452 268 A N -0.251 122.564 122.820 -0.008 0.000 2.019 268 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 268 A C 1.929 179.563 177.584 0.082 0.000 1.164 268 A CA 1.798 53.829 52.037 -0.010 0.000 0.644 268 A CB -0.491 18.460 19.000 -0.081 0.000 0.805 268 A HN 0.542 nan 8.150 nan 0.000 0.449 269 D N -0.826 119.628 120.400 0.089 0.000 2.117 269 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 269 D C 1.641 177.993 176.300 0.088 0.000 0.982 269 D CA 1.470 55.515 54.000 0.076 0.000 0.828 269 D CB -0.454 40.356 40.800 0.015 0.000 0.967 269 D HN 0.650 nan 8.370 nan 0.000 0.464 270 H N 0.175 119.281 119.070 0.060 0.000 2.353 270 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 270 H C 2.211 177.620 175.328 0.135 0.000 1.090 270 H CA 0.820 56.913 56.048 0.075 0.000 1.327 270 H CB -0.239 29.554 29.762 0.051 0.000 1.383 270 H HN 0.048 nan 8.280 nan 0.000 0.508 271 L N 0.046 121.433 121.223 0.272 0.000 2.083 271 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 271 L C 1.883 179.010 176.870 0.428 0.000 1.083 271 L CA 1.130 56.146 54.840 0.293 0.000 0.752 271 L CB -0.191 41.978 42.059 0.184 0.000 0.899 271 L HN 0.306 nan 8.230 nan 0.000 0.433 272 D N -1.252 119.383 120.400 0.392 0.000 2.117 272 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 272 D C 1.982 178.361 176.300 0.131 0.000 0.982 272 D CA 1.297 55.488 54.000 0.318 0.000 0.828 272 D CB -0.080 40.874 40.800 0.257 0.000 0.967 272 D HN 0.397 nan 8.370 nan 0.000 0.464 273 H N 0.595 119.688 119.070 0.038 0.000 2.293 273 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 273 H C 2.218 177.529 175.328 -0.028 0.000 1.082 273 H CA 1.465 57.498 56.048 -0.025 0.000 1.308 273 H CB -0.312 29.405 29.762 -0.075 0.000 1.375 273 H HN 0.035 nan 8.280 nan 0.000 0.495 274 I N 0.426 121.045 120.570 0.082 0.000 2.208 274 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 274 I C 2.579 178.645 176.117 -0.086 0.000 1.097 274 I CA 1.758 63.057 61.300 -0.001 0.000 1.363 274 I CB -0.348 37.680 38.000 0.046 0.000 1.051 274 I HN 0.324 nan 8.210 nan 0.000 0.413 275 K N 1.308 121.666 120.400 -0.070 0.000 2.147 275 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 275 K C 1.966 178.438 176.600 -0.213 0.000 1.049 275 K CA 1.879 58.058 56.287 -0.180 0.000 0.936 275 K CB 0.048 32.341 32.500 -0.344 0.000 0.722 275 K HN 0.583 nan 8.250 nan 0.000 0.446 276 E N -0.638 119.433 120.200 -0.215 0.000 2.102 276 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 276 E C 1.781 178.248 176.600 -0.222 0.000 0.971 276 E CA 0.635 56.906 56.400 -0.216 0.000 0.821 276 E CB -0.072 29.506 29.700 -0.204 0.000 0.777 276 E HN 0.024 nan 8.360 nan 0.000 0.460 277 V N 1.383 121.121 119.914 -0.295 0.000 2.346 277 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 277 V C 2.358 178.358 176.094 -0.156 0.000 1.037 277 V CA 1.846 63.999 62.300 -0.245 0.000 1.029 277 V CB -0.268 31.364 31.823 -0.319 0.000 0.663 277 V HN 0.501 nan 8.190 nan 0.000 0.454 278 A N -1.246 121.487 122.820 -0.145 0.000 2.220 278 A HA 0.556 4.876 4.320 -0.000 0.000 0.211 278 A C 1.189 178.715 177.584 -0.097 0.000 1.176 278 A CA 0.870 52.843 52.037 -0.106 0.000 0.834 278 A CB -0.166 18.774 19.000 -0.100 0.000 0.868 278 A HN 1.203 nan 8.150 nan 0.000 0.488 279 G N -2.496 106.233 108.800 -0.119 0.000 2.662 279 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 279 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 279 G C 0.686 175.510 174.900 -0.126 0.000 1.271 279 G CA -0.247 44.782 45.100 -0.118 0.000 0.816 279 G HN 1.248 nan 8.290 nan 0.000 0.608 280 A N 0.447 123.177 122.820 -0.150 0.000 1.968 280 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 280 A C 2.275 179.819 177.584 -0.066 0.000 1.169 280 A CA 2.024 53.965 52.037 -0.161 0.000 0.638 280 A CB -0.328 18.543 19.000 -0.215 0.000 0.812 280 A HN 1.402 nan 8.150 nan 0.000 0.446 281 R N -0.590 119.882 120.500 -0.046 0.000 2.328 281 R HA 0.303 4.643 4.340 -0.000 0.000 0.200 281 R C 0.975 177.270 176.300 -0.008 0.000 0.983 281 R CA 0.842 56.935 56.100 -0.012 0.000 1.062 281 R CB -0.316 29.980 30.300 -0.006 0.000 0.956 281 R HN 0.290 nan 8.270 nan 0.000 0.479 282 A N 0.897 123.702 122.820 -0.026 0.000 2.503 282 A HA 0.258 4.578 4.320 -0.000 0.000 0.263 282 A C 0.042 177.607 177.584 -0.032 0.000 1.258 282 A CA -0.345 51.676 52.037 -0.027 0.000 0.936 282 A CB 0.761 19.735 19.000 -0.044 0.000 1.070 282 A HN 0.153 nan 8.150 nan 0.000 0.522 283 V N -0.310 119.591 119.914 -0.021 0.000 2.555 283 V HA 0.854 4.974 4.120 -0.000 0.000 0.302 283 V C 0.139 176.169 176.094 -0.106 0.000 1.038 283 V CA 0.467 62.746 62.300 -0.035 0.000 0.887 283 V CB 1.534 33.392 31.823 0.059 0.000 0.991 283 V HN 0.629 nan 8.190 nan 0.000 0.434 284 G N 4.424 113.095 108.800 -0.215 0.000 2.663 284 G HA2 0.629 4.589 3.960 -0.000 0.000 0.299 284 G HA3 0.629 4.589 3.960 -0.000 0.000 0.299 284 G C -1.872 172.749 174.900 -0.465 0.000 1.372 284 G CA -0.716 44.193 45.100 -0.318 0.000 0.781 284 G HN 0.578 nan 8.290 nan 0.000 0.491 285 F N -0.087 119.926 119.950 0.105 0.000 2.458 285 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 285 F C 0.762 176.561 175.800 -0.002 0.000 1.114 285 F CA -0.400 57.658 58.000 0.096 0.000 0.987 285 F CB 2.888 42.020 39.000 0.220 0.000 1.130 285 F HN 0.650 nan 8.300 nan 0.000 0.458 286 G N 1.038 109.870 108.800 0.053 0.000 4.184 286 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 286 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 286 G C 0.868 175.620 174.900 -0.247 0.000 1.223 286 G CA -0.090 45.006 45.100 -0.007 0.000 0.773 286 G HN 0.957 nan 8.290 nan 0.000 0.519 287 G N 0.914 109.362 108.800 -0.586 0.000 2.507 287 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.221 287 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.221 287 G C 0.940 175.376 174.900 -0.775 0.000 1.119 287 G CA 1.311 45.606 45.100 -1.342 0.000 0.751 287 G HN 0.760 nan 8.290 nan 0.000 0.574 288 D N -2.393 117.820 120.400 -0.313 0.000 3.017 288 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 288 D C -0.206 176.063 176.300 -0.052 0.000 1.141 288 D CA 0.155 54.090 54.000 -0.108 0.000 0.848 288 D CB -1.768 38.974 40.800 -0.098 0.000 1.102 288 D HN 0.146 nan 8.370 nan 0.000 0.427 289 F N 1.002 120.979 119.950 0.045 0.000 2.529 289 F HA 0.193 4.720 4.527 -0.000 0.000 0.365 289 F C 1.870 177.834 175.800 0.274 0.000 1.102 289 F CA 0.382 58.485 58.000 0.170 0.000 1.271 289 F CB 0.416 39.516 39.000 0.167 0.000 1.120 289 F HN -0.033 nan 8.300 nan 0.000 0.579 290 D N 1.271 122.111 120.400 0.733 0.000 3.028 290 D HA -0.175 4.465 4.640 -0.000 0.000 0.207 290 D C 1.358 177.801 176.300 0.239 0.000 1.100 290 D CA 1.321 55.525 54.000 0.341 0.000 0.995 290 D CB -1.179 39.782 40.800 0.268 0.000 1.108 290 D HN 0.804 nan 8.370 nan 0.000 0.421 291 G N -0.469 108.448 108.800 0.195 0.000 2.748 291 G HA2 0.367 4.327 3.960 -0.000 0.000 0.204 291 G HA3 0.367 4.327 3.960 -0.000 0.000 0.204 291 G C 0.603 175.487 174.900 -0.027 0.000 1.095 291 G CA 0.650 45.785 45.100 0.058 0.000 0.775 291 G HN 0.406 nan 8.290 nan 0.000 0.531 292 V N -1.775 118.134 119.914 -0.008 0.000 2.667 292 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 292 V C -1.407 174.745 176.094 0.097 0.000 1.048 292 V CA -1.967 60.227 62.300 -0.176 0.000 0.928 292 V CB 2.177 33.718 31.823 -0.470 0.000 1.004 292 V HN -0.021 nan 8.190 nan 0.000 0.444 293 P HA 0.051 nan 4.420 nan 0.000 0.219 293 P C 0.294 177.740 177.300 0.245 0.000 1.154 293 P CA 0.686 63.894 63.100 0.180 0.000 0.826 293 P CB 0.445 32.230 31.700 0.142 0.000 0.795 294 R N 0.549 121.222 120.500 0.287 0.000 2.343 294 R HA 0.476 4.816 4.340 -0.000 0.000 0.320 294 R C -0.494 175.919 176.300 0.188 0.000 0.956 294 R CA -0.685 55.545 56.100 0.216 0.000 0.836 294 R CB 2.129 32.514 30.300 0.142 0.000 1.151 294 R HN -0.069 nan 8.270 nan 0.000 0.450 295 V N 1.125 121.104 119.914 0.108 0.000 2.715 295 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 295 V C -2.461 173.642 176.094 0.015 0.000 1.054 295 V CA -3.237 59.093 62.300 0.049 0.000 0.928 295 V CB 1.738 33.575 31.823 0.022 0.000 1.007 295 V HN 0.547 nan 8.190 nan 0.000 0.437 296 P HA 0.084 nan 4.420 nan 0.000 0.267 296 P C -0.267 177.000 177.300 -0.055 0.000 1.201 296 P CA 0.061 63.119 63.100 -0.070 0.000 0.775 296 P CB 0.379 31.990 31.700 -0.149 0.000 0.854 297 E N 0.975 121.142 120.200 -0.054 0.000 2.366 297 E HA 0.247 4.597 4.350 -0.000 0.000 0.266 297 E C 1.161 177.723 176.600 -0.063 0.000 1.015 297 E CA 0.844 57.219 56.400 -0.042 0.000 0.906 297 E CB -0.386 29.292 29.700 -0.036 0.000 0.979 297 E HN 0.726 nan 8.360 nan 0.000 0.443 298 G N 3.775 112.543 108.800 -0.054 0.000 2.258 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 298 G C 0.400 175.244 174.900 -0.093 0.000 1.006 298 G CA 0.085 45.143 45.100 -0.070 0.000 0.620 298 G HN 0.537 nan 8.290 nan 0.000 0.511 299 L N 0.884 122.049 121.223 -0.097 0.000 2.999 299 L HA 0.424 4.764 4.340 -0.000 0.000 0.263 299 L C 1.367 178.269 176.870 0.054 0.000 1.320 299 L CA -0.450 54.342 54.840 -0.080 0.000 0.913 299 L CB 0.971 42.883 42.059 -0.244 0.000 1.296 299 L HN 0.072 nan 8.230 nan 0.000 0.546 300 E N 0.906 121.108 120.200 0.003 0.000 2.106 300 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 300 E C 0.038 176.602 176.600 -0.059 0.000 0.984 300 E CA 1.217 57.625 56.400 0.012 0.000 0.806 300 E CB 0.157 29.861 29.700 0.007 0.000 0.750 300 E HN 0.720 nan 8.360 nan 0.000 0.458 301 D N -3.243 117.024 120.400 -0.221 0.000 2.759 301 D HA 0.043 4.683 4.640 -0.000 0.000 0.321 301 D C 0.614 176.404 176.300 -0.850 0.000 1.267 301 D CA -0.180 53.453 54.000 -0.611 0.000 0.933 301 D CB 0.650 41.308 40.800 -0.237 0.000 1.431 301 D HN -0.141 nan 8.370 nan 0.000 0.504 302 V N -1.352 118.062 119.914 -0.834 0.000 3.330 302 V HA -0.056 4.064 4.120 -0.000 0.000 0.273 302 V C 1.304 177.432 176.094 0.056 0.000 1.179 302 V CA 1.908 64.024 62.300 -0.307 0.000 1.174 302 V CB -1.391 30.424 31.823 -0.012 0.000 0.794 302 V HN 0.631 nan 8.190 nan 0.000 0.527 303 S N -0.992 114.685 115.700 -0.038 0.000 2.524 303 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 303 S C 1.578 176.219 174.600 0.068 0.000 0.987 303 S CA -0.246 57.991 58.200 0.061 0.000 0.909 303 S CB -0.165 63.047 63.200 0.019 0.000 0.781 303 S HN 0.530 nan 8.310 nan 0.000 0.521 304 K N 0.879 121.259 120.400 -0.034 0.000 2.486 304 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 304 K C 0.832 177.389 176.600 -0.073 0.000 1.033 304 K CA 0.289 56.539 56.287 -0.062 0.000 1.004 304 K CB -0.635 31.800 32.500 -0.107 0.000 0.798 304 K HN 0.505 nan 8.250 nan 0.000 0.495 305 Y N 1.380 121.692 120.300 0.020 0.000 2.114 305 Y HA -0.190 4.359 4.550 -0.000 0.000 0.282 305 Y C -0.612 175.212 175.900 -0.127 0.000 1.165 305 Y CA 1.618 59.680 58.100 -0.064 0.000 1.148 305 Y CB -1.642 36.791 38.460 -0.044 0.000 0.972 305 Y HN 0.158 nan 8.280 nan 0.000 0.504 306 P HA -0.135 nan 4.420 nan 0.000 0.218 306 P C 1.007 178.261 177.300 -0.076 0.000 1.148 306 P CA 1.983 65.049 63.100 -0.057 0.000 0.822 306 P CB 0.042 31.704 31.700 -0.065 0.000 0.784 307 D N -0.998 119.368 120.400 -0.057 0.000 2.144 307 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 307 D C 1.812 178.042 176.300 -0.116 0.000 0.978 307 D CA 0.869 54.825 54.000 -0.074 0.000 0.833 307 D CB -0.577 40.183 40.800 -0.067 0.000 0.961 307 D HN 0.086 nan 8.370 nan 0.000 0.470 308 L N 0.924 122.056 121.223 -0.152 0.000 2.141 308 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 308 L C 1.900 178.662 176.870 -0.180 0.000 1.094 308 L CA 1.147 55.870 54.840 -0.194 0.000 0.763 308 L CB -0.321 41.581 42.059 -0.262 0.000 0.908 308 L HN -0.081 nan 8.230 nan 0.000 0.437 309 I N -0.108 120.369 120.570 -0.155 0.000 2.353 309 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 309 I C 2.655 178.666 176.117 -0.176 0.000 1.119 309 I CA 1.209 62.419 61.300 -0.151 0.000 1.417 309 I CB -1.993 35.938 38.000 -0.115 0.000 1.078 309 I HN 0.307 nan 8.210 nan 0.000 0.421 310 A N 0.833 123.568 122.820 -0.142 0.000 1.908 310 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 310 A C 2.309 179.758 177.584 -0.224 0.000 1.181 310 A CA 2.050 54.020 52.037 -0.113 0.000 0.627 310 A CB -0.622 18.365 19.000 -0.022 0.000 0.818 310 A HN 0.410 nan 8.150 nan 0.000 0.445 311 E N 0.355 120.434 120.200 -0.202 0.000 2.085 311 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 311 E C 1.823 178.235 176.600 -0.313 0.000 0.994 311 E CA 1.446 57.712 56.400 -0.223 0.000 0.801 311 E CB -0.432 29.162 29.700 -0.176 0.000 0.743 311 E HN 0.605 nan 8.360 nan 0.000 0.453 312 L N -0.063 120.919 121.223 -0.401 0.000 2.046 312 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 312 L C 2.605 179.253 176.870 -0.369 0.000 1.077 312 L CA 1.026 55.477 54.840 -0.649 0.000 0.747 312 L CB -0.529 40.949 42.059 -0.968 0.000 0.896 312 L HN 0.231 nan 8.230 nan 0.000 0.432 313 L N -0.402 120.617 121.223 -0.339 0.000 2.046 313 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 313 L C 2.862 179.300 176.870 -0.720 0.000 1.077 313 L CA 1.206 55.839 54.840 -0.346 0.000 0.747 313 L CB -0.510 41.376 42.059 -0.287 0.000 0.896 313 L HN 0.264 nan 8.230 nan 0.000 0.432 314 R N 0.686 120.557 120.500 -1.048 0.000 2.105 314 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 314 R C 2.001 178.101 176.300 -0.334 0.000 1.135 314 R CA 1.376 56.870 56.100 -1.011 0.000 0.967 314 R CB -0.059 29.933 30.300 -0.513 0.000 0.861 314 R HN 0.285 nan 8.270 nan 0.000 0.442 315 R N 0.248 120.638 120.500 -0.184 0.000 2.325 315 R HA 0.019 4.359 4.340 -0.000 0.000 0.214 315 R C 0.158 176.537 176.300 0.131 0.000 0.961 315 R CA 0.452 56.565 56.100 0.022 0.000 1.086 315 R CB -0.218 30.139 30.300 0.095 0.000 1.037 315 R HN 0.298 nan 8.270 nan 0.000 0.493 316 N N -0.882 117.860 118.700 0.069 0.000 2.818 316 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 316 N C -1.491 174.138 175.510 0.198 0.000 1.108 316 N CA 0.393 53.514 53.050 0.118 0.000 0.745 316 N CB -1.049 37.490 38.487 0.087 0.000 1.104 316 N HN 0.215 nan 8.380 nan 0.000 0.557 317 W N 1.328 122.599 121.300 -0.048 0.000 2.238 317 W HA 0.316 4.976 4.660 -0.000 0.000 0.321 317 W C 1.322 177.840 176.519 -0.002 0.000 1.293 317 W CA 0.250 57.582 57.345 -0.021 0.000 1.204 317 W CB 0.200 29.648 29.460 -0.019 0.000 1.167 317 W HN 0.167 nan 8.180 nan 0.000 0.553 318 T N -0.964 113.697 114.554 0.180 0.000 2.813 318 T HA 0.047 4.396 4.350 -0.000 0.000 0.297 318 T C 1.079 175.873 174.700 0.156 0.000 1.036 318 T CA -0.300 61.878 62.100 0.130 0.000 1.044 318 T CB 1.150 70.055 68.868 0.063 0.000 0.993 318 T HN 0.648 nan 8.240 nan 0.000 0.535 319 E N 0.813 121.085 120.200 0.120 0.000 2.118 319 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 319 E C 2.305 178.969 176.600 0.107 0.000 0.992 319 E CA 1.197 57.660 56.400 0.106 0.000 0.804 319 E CB -0.571 29.177 29.700 0.080 0.000 0.741 319 E HN 0.830 nan 8.360 nan 0.000 0.458 320 A N 0.959 123.834 122.820 0.091 0.000 1.902 320 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 320 A C 1.893 179.540 177.584 0.106 0.000 1.181 320 A CA 1.637 53.723 52.037 0.082 0.000 0.623 320 A CB -0.456 18.576 19.000 0.054 0.000 0.818 320 A HN 0.316 nan 8.150 nan 0.000 0.443 321 E N -0.219 120.055 120.200 0.124 0.000 2.106 321 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 321 E C 2.071 178.884 176.600 0.355 0.000 0.984 321 E CA 1.536 58.039 56.400 0.171 0.000 0.806 321 E CB -0.317 29.430 29.700 0.079 0.000 0.750 321 E HN 0.658 nan 8.360 nan 0.000 0.458 322 V N -0.616 119.503 119.914 0.342 0.000 2.488 322 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 322 V C 1.867 178.086 176.094 0.210 0.000 1.046 322 V CA 1.260 63.732 62.300 0.286 0.000 1.053 322 V CB -0.418 31.507 31.823 0.169 0.000 0.679 322 V HN 0.034 nan 8.190 nan 0.000 0.458 323 K N 1.404 121.899 120.400 0.159 0.000 2.147 323 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 323 K C 2.246 178.936 176.600 0.150 0.000 1.049 323 K CA 1.478 57.844 56.287 0.132 0.000 0.936 323 K CB -0.653 31.907 32.500 0.100 0.000 0.722 323 K HN 0.623 nan 8.250 nan 0.000 0.446 324 G N 1.051 109.941 108.800 0.149 0.000 2.403 324 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 324 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 324 G C 1.577 176.557 174.900 0.132 0.000 1.154 324 G CA 0.748 45.926 45.100 0.130 0.000 0.784 324 G HN 0.335 nan 8.290 nan 0.000 0.538 325 A N 0.087 123.002 122.820 0.159 0.000 2.014 325 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 325 A C 2.348 180.027 177.584 0.160 0.000 1.163 325 A CA 0.716 52.787 52.037 0.056 0.000 0.652 325 A CB -0.203 18.813 19.000 0.026 0.000 0.808 325 A HN 0.350 nan 8.150 nan 0.000 0.449 326 L N -1.972 119.426 121.223 0.291 0.000 2.068 326 L HA 0.021 4.361 4.340 -0.000 0.000 0.204 326 L C 2.511 179.546 176.870 0.274 0.000 1.076 326 L CA 1.439 56.482 54.840 0.338 0.000 0.753 326 L CB -0.119 42.066 42.059 0.211 0.000 0.910 326 L HN 0.443 nan 8.230 nan 0.000 0.439 327 A N -2.272 120.691 122.820 0.239 0.000 1.704 327 A HA 0.027 4.347 4.320 -0.000 0.000 0.205 327 A C 1.514 179.236 177.584 0.230 0.000 1.837 327 A CA 0.079 52.285 52.037 0.282 0.000 1.364 327 A CB -0.232 19.010 19.000 0.402 0.000 1.377 327 A HN 0.177 nan 8.150 nan 0.000 0.390 328 D N 1.619 122.134 120.400 0.191 0.000 2.133 328 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 328 D C 1.361 177.736 176.300 0.126 0.000 0.997 328 D CA 1.675 55.766 54.000 0.151 0.000 0.840 328 D CB -0.204 40.670 40.800 0.124 0.000 0.947 328 D HN 0.423 nan 8.370 nan 0.000 0.452 329 N N 0.350 119.117 118.700 0.112 0.000 2.142 329 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 329 N C 1.815 177.382 175.510 0.095 0.000 1.023 329 N CA 0.177 53.277 53.050 0.083 0.000 0.852 329 N CB -0.425 38.095 38.487 0.054 0.000 0.998 329 N HN 0.188 nan 8.380 nan 0.000 0.424 330 L N 1.107 122.402 121.223 0.120 0.000 2.046 330 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 330 L C 1.756 178.752 176.870 0.210 0.000 1.077 330 L CA 1.325 56.248 54.840 0.137 0.000 0.747 330 L CB -0.827 41.339 42.059 0.177 0.000 0.896 330 L HN 0.138 nan 8.230 nan 0.000 0.432 331 L N -0.318 121.033 121.223 0.213 0.000 2.131 331 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 331 L C 2.852 179.825 176.870 0.172 0.000 1.092 331 L CA 1.095 56.061 54.840 0.211 0.000 0.759 331 L CB -0.569 41.577 42.059 0.147 0.000 0.903 331 L HN 0.351 nan 8.230 nan 0.000 0.435 332 R N 0.290 120.871 120.500 0.136 0.000 2.062 332 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 332 R C 2.230 178.601 176.300 0.118 0.000 1.136 332 R CA 1.616 57.778 56.100 0.104 0.000 0.948 332 R CB -0.206 30.141 30.300 0.078 0.000 0.845 332 R HN 0.136 nan 8.270 nan 0.000 0.430 333 V N 1.181 121.168 119.914 0.121 0.000 2.407 333 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 333 V C 2.229 178.439 176.094 0.194 0.000 1.055 333 V CA 1.565 63.932 62.300 0.111 0.000 1.049 333 V CB -0.772 31.085 31.823 0.057 0.000 0.662 333 V HN 0.299 nan 8.190 nan 0.000 0.455 334 F N 1.388 121.376 119.950 0.064 0.000 2.102 334 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 334 F C 2.431 178.271 175.800 0.067 0.000 1.105 334 F CA 1.796 59.849 58.000 0.087 0.000 1.239 334 F CB -0.650 38.424 39.000 0.124 0.000 0.991 334 F HN 0.280 nan 8.300 nan 0.000 0.474 335 E N -0.095 120.236 120.200 0.219 0.000 2.085 335 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 335 E C 2.340 178.995 176.600 0.091 0.000 0.994 335 E CA 1.177 57.621 56.400 0.073 0.000 0.801 335 E CB -0.380 29.346 29.700 0.043 0.000 0.743 335 E HN 0.401 nan 8.360 nan 0.000 0.453 336 A N 0.963 123.849 122.820 0.110 0.000 1.883 336 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 336 A C 2.515 180.155 177.584 0.093 0.000 1.186 336 A CA 1.302 53.389 52.037 0.083 0.000 0.624 336 A CB -0.741 18.303 19.000 0.073 0.000 0.822 336 A HN 0.133 nan 8.150 nan 0.000 0.444 337 V N 0.209 120.208 119.914 0.142 0.000 2.490 337 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 337 V C 2.373 178.553 176.094 0.143 0.000 1.061 337 V CA 2.316 64.704 62.300 0.146 0.000 1.064 337 V CB -0.814 31.130 31.823 0.200 0.000 0.670 337 V HN 0.658 nan 8.190 nan 0.000 0.461 338 E N -0.634 119.657 120.200 0.151 0.000 2.107 338 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 338 E C 2.311 178.942 176.600 0.052 0.000 0.982 338 E CA 0.811 57.267 56.400 0.094 0.000 0.809 338 E CB -0.126 29.589 29.700 0.026 0.000 0.756 338 E HN 0.541 nan 8.360 nan 0.000 0.459 339 Q N 0.050 119.877 119.800 0.045 0.000 2.230 339 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 339 Q C 1.867 177.883 176.000 0.026 0.000 0.963 339 Q CA 1.061 56.881 55.803 0.028 0.000 0.866 339 Q CB -0.028 28.725 28.738 0.025 0.000 0.931 339 Q HN 0.218 nan 8.270 nan 0.000 0.452 340 A N 1.230 124.069 122.820 0.033 0.000 2.218 340 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 340 A C 1.155 178.746 177.584 0.013 0.000 1.168 340 A CA 0.301 52.351 52.037 0.022 0.000 0.804 340 A CB -0.089 18.925 19.000 0.024 0.000 0.834 340 A HN 0.305 nan 8.150 nan 0.000 0.482 341 S N -0.179 115.532 115.700 0.019 0.000 2.580 341 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 341 S C -0.294 174.302 174.600 -0.006 0.000 1.329 341 S CA -0.458 57.743 58.200 0.002 0.000 1.036 341 S CB 0.748 63.958 63.200 0.015 0.000 0.919 341 S HN 0.423 nan 8.310 nan 0.000 0.515 342 N N 2.443 121.130 118.700 -0.022 0.000 2.685 342 N HA 0.250 4.990 4.740 -0.000 0.000 0.252 342 N C 0.270 175.763 175.510 -0.028 0.000 1.261 342 N CA -0.310 52.729 53.050 -0.018 0.000 0.768 342 N CB 0.447 38.924 38.487 -0.017 0.000 1.304 342 N HN 0.651 nan 8.380 nan 0.000 0.536 343 L N 0.865 122.076 121.223 -0.020 0.000 2.376 343 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 343 L C 2.419 179.282 176.870 -0.012 0.000 1.133 343 L CA 1.145 55.972 54.840 -0.022 0.000 0.816 343 L CB -0.429 41.630 42.059 0.001 0.000 0.933 343 L HN 0.588 nan 8.230 nan 0.000 0.449 344 T N -3.775 110.775 114.554 -0.007 0.000 3.085 344 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 344 T C 0.963 175.657 174.700 -0.009 0.000 1.127 344 T CA 0.018 62.116 62.100 -0.004 0.000 1.103 344 T CB -0.040 68.827 68.868 -0.001 0.000 0.921 344 T HN 0.265 nan 8.240 nan 0.000 0.510 345 Q N 1.335 121.125 119.800 -0.016 0.000 2.332 345 Q HA 0.490 4.830 4.340 -0.000 0.000 0.263 345 Q C -0.239 175.748 176.000 -0.022 0.000 0.979 345 Q CA -0.591 55.200 55.803 -0.019 0.000 0.885 345 Q CB 0.740 29.463 28.738 -0.025 0.000 1.218 345 Q HN 0.495 nan 8.270 nan 0.000 0.405 346 A N 6.159 128.968 122.820 -0.018 0.000 2.545 346 A HA 0.230 4.550 4.320 -0.000 0.000 0.253 346 A C -2.159 175.410 177.584 -0.026 0.000 1.074 346 A CA -0.965 51.061 52.037 -0.018 0.000 0.760 346 A CB -0.394 18.598 19.000 -0.013 0.000 1.005 346 A HN 0.584 nan 8.150 nan 0.000 0.506 347 P HA 0.062 nan 4.420 nan 0.000 0.269 347 P C -0.129 177.151 177.300 -0.033 0.000 1.217 347 P CA -0.031 63.047 63.100 -0.037 0.000 0.783 347 P CB 0.456 32.140 31.700 -0.027 0.000 0.898 348 E N 1.765 121.937 120.200 -0.046 0.000 2.290 348 E HA 0.001 4.351 4.350 -0.000 0.000 0.277 348 E C 0.691 177.285 176.600 -0.009 0.000 1.035 348 E CA 0.300 56.677 56.400 -0.039 0.000 0.873 348 E CB 0.523 30.174 29.700 -0.082 0.000 1.029 348 E HN 0.579 nan 8.360 nan 0.000 0.419 349 E N 1.601 121.808 120.200 0.012 0.000 2.641 349 E HA 0.078 4.428 4.350 -0.000 0.000 0.224 349 E C 0.049 176.680 176.600 0.051 0.000 0.951 349 E CA -0.227 56.190 56.400 0.028 0.000 1.102 349 E CB 0.365 30.072 29.700 0.011 0.000 1.091 349 E HN 0.301 nan 8.360 nan 0.000 0.507 350 E N 3.814 124.057 120.200 0.072 0.000 2.166 350 E HA 0.136 4.486 4.350 -0.000 0.000 0.279 350 E C -1.942 174.765 176.600 0.179 0.000 1.095 350 E CA -2.471 53.989 56.400 0.099 0.000 0.888 350 E CB 0.686 30.441 29.700 0.092 0.000 1.041 350 E HN 0.106 nan 8.360 nan 0.000 0.414 351 P HA -0.022 nan 4.420 nan 0.000 0.272 351 P C 0.180 177.469 177.300 -0.019 0.000 1.240 351 P CA -0.119 63.030 63.100 0.082 0.000 0.791 351 P CB 0.877 32.605 31.700 0.047 0.000 0.978 352 I N 1.871 122.172 120.570 -0.449 0.000 2.754 352 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 352 I C -2.105 173.893 176.117 -0.198 0.000 1.166 352 I CA -2.323 58.590 61.300 -0.644 0.000 1.417 352 I CB 0.733 38.037 38.000 -1.161 0.000 1.382 352 I HN 0.220 nan 8.210 nan 0.000 0.588 353 P HA -0.040 nan 4.420 nan 0.000 0.268 353 P C 0.348 177.453 177.300 -0.326 0.000 1.204 353 P CA -0.149 62.862 63.100 -0.148 0.000 0.768 353 P CB 0.676 32.325 31.700 -0.085 0.000 0.842 354 L N 4.475 125.345 121.223 -0.589 0.000 2.081 354 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 354 L C 1.367 177.971 176.870 -0.443 0.000 1.080 354 L CA 2.304 56.657 54.840 -0.812 0.000 0.754 354 L CB -1.250 40.240 42.059 -0.948 0.000 0.893 354 L HN 0.425 nan 8.230 nan 0.000 0.433 355 D N -2.446 117.777 120.400 -0.294 0.000 2.350 355 D HA -0.215 4.425 4.640 -0.000 0.000 0.216 355 D C 1.759 177.979 176.300 -0.134 0.000 0.968 355 D CA 0.917 54.804 54.000 -0.189 0.000 0.894 355 D CB -0.228 40.493 40.800 -0.131 0.000 0.909 355 D HN 0.542 nan 8.370 nan 0.000 0.520 356 Q N -0.353 119.363 119.800 -0.140 0.000 2.352 356 Q HA 0.254 4.594 4.340 -0.000 0.000 0.212 356 Q C 0.338 176.302 176.000 -0.061 0.000 0.888 356 Q CA -0.207 55.551 55.803 -0.075 0.000 0.934 356 Q CB 0.712 29.422 28.738 -0.046 0.000 1.093 356 Q HN 0.363 nan 8.270 nan 0.000 0.523 357 L N 0.452 121.609 121.223 -0.109 0.000 2.436 357 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 357 L C 0.522 177.384 176.870 -0.013 0.000 1.168 357 L CA -0.362 54.449 54.840 -0.048 0.000 0.815 357 L CB 0.755 42.777 42.059 -0.063 0.000 1.109 357 L HN 0.077 nan 8.230 nan 0.000 0.462 358 G N -0.034 108.782 108.800 0.027 0.000 2.733 358 G HA2 0.683 4.643 3.960 -0.000 0.000 0.288 358 G HA3 0.683 4.643 3.960 -0.000 0.000 0.288 358 G C -0.566 174.359 174.900 0.041 0.000 1.373 358 G CA -0.234 44.882 45.100 0.027 0.000 0.895 358 G HN 0.969 nan 8.290 nan 0.000 0.479 359 G N -1.196 107.621 108.800 0.028 0.000 2.746 359 G HA2 0.157 4.117 3.960 -0.000 0.000 0.685 359 G HA3 0.157 4.117 3.960 -0.000 0.000 0.685 359 G C 0.323 175.238 174.900 0.025 0.000 1.350 359 G CA 0.193 45.308 45.100 0.025 0.000 0.837 359 G HN 1.435 nan 8.290 nan 0.000 0.564 360 S N -0.792 114.915 115.700 0.013 0.000 2.574 360 S HA 0.302 4.772 4.470 -0.000 0.000 0.242 360 S C 0.642 175.236 174.600 -0.009 0.000 0.982 360 S CA 0.428 58.629 58.200 0.001 0.000 0.977 360 S CB 0.233 63.433 63.200 0.000 0.000 0.814 360 S HN 0.929 nan 8.310 nan 0.000 0.464 361 C N 3.294 122.593 119.300 -0.002 0.000 2.660 361 C HA 0.454 4.914 4.460 -0.000 0.000 0.265 361 C C 0.741 175.727 174.990 -0.006 0.000 1.573 361 C CA -0.868 58.149 59.018 -0.002 0.000 1.751 361 C CB -1.554 26.195 27.740 0.014 0.000 3.033 361 C HN 0.647 nan 8.230 nan 0.000 0.511 362 R N -0.924 119.548 120.500 -0.045 0.000 2.752 362 R HA 0.749 5.089 4.340 -0.000 0.000 0.271 362 R C -0.852 175.316 176.300 -0.219 0.000 1.026 362 R CA -0.353 55.709 56.100 -0.063 0.000 0.901 362 R CB 0.841 31.145 30.300 0.005 0.000 1.243 362 R HN 0.155 nan 8.270 nan 0.000 0.463 363 T N -2.394 112.040 114.554 -0.200 0.000 2.949 363 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 363 T C -0.024 174.462 174.700 -0.356 0.000 1.034 363 T CA -0.836 61.036 62.100 -0.380 0.000 1.018 363 T CB 1.391 70.141 68.868 -0.198 0.000 1.135 363 T HN 0.798 nan 8.240 nan 0.000 0.532 364 H N -0.828 118.104 119.070 -0.230 0.000 2.481 364 H HA 0.304 4.860 4.556 -0.000 0.000 0.273 364 H C -0.823 174.488 175.328 -0.027 0.000 1.145 364 H CA -0.730 55.296 56.048 -0.037 0.000 0.964 364 H CB -0.165 29.581 29.762 -0.025 0.000 1.722 364 H HN 0.431 nan 8.280 nan 0.000 0.573 365 Y N 0.479 120.873 120.300 0.158 0.000 2.497 365 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 365 Y C 1.675 177.559 175.900 -0.026 0.000 1.199 365 Y CA 1.233 59.371 58.100 0.063 0.000 1.425 365 Y CB 0.820 39.293 38.460 0.020 0.000 1.291 365 Y HN 0.522 nan 8.280 nan 0.000 0.562 366 G N 0.925 109.786 108.800 0.102 0.000 2.345 366 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 366 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 366 G C -0.343 174.456 174.900 -0.168 0.000 1.058 366 G CA -0.476 44.565 45.100 -0.099 0.000 0.632 366 G HN 0.495 nan 8.290 nan 0.000 0.508 367 Y N 2.179 122.512 120.300 0.055 0.000 2.335 367 Y HA 0.504 5.054 4.550 -0.000 0.000 0.331 367 Y C 1.415 177.322 175.900 0.011 0.000 1.094 367 Y CA 0.547 58.655 58.100 0.013 0.000 1.253 367 Y CB 1.699 40.145 38.460 -0.023 0.000 1.203 367 Y HN 0.591 nan 8.280 nan 0.000 0.508 368 S N -0.359 115.438 115.700 0.162 0.000 6.155 368 S HA 0.209 4.679 4.470 -0.000 0.000 0.106 368 S C 0.038 174.677 174.600 0.065 0.000 1.181 368 S CA 0.084 58.338 58.200 0.091 0.000 1.352 368 S CB -0.176 63.065 63.200 0.067 0.000 2.017 368 S HN 0.510 nan 8.310 nan 0.000 0.611 369 S N 0.000 115.733 115.700 0.054 0.000 2.498 369 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 369 S CA 0.000 58.224 58.200 0.039 0.000 1.107 369 S CB 0.000 63.217 63.200 0.028 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517