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 2a42_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDX DATA SEQUENCE XXXXGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 2 K N 5.304 125.736 120.400 0.053 0.000 2.211 2 K HA 0.645 4.965 4.320 0.001 0.000 0.275 2 K C -0.770 175.905 176.600 0.125 0.000 1.024 2 K CA -0.558 55.795 56.287 0.110 0.000 0.887 2 K CB 2.173 34.807 32.500 0.222 0.000 1.084 2 K HN 0.429 nan 8.250 nan 0.000 0.463 3 I N 1.996 122.571 120.570 0.009 0.000 2.474 3 I HA 0.474 4.644 4.170 0.001 0.000 0.294 3 I C -0.302 175.649 176.117 -0.275 0.000 1.005 3 I CA -0.729 60.524 61.300 -0.078 0.000 1.113 3 I CB 2.003 39.962 38.000 -0.067 0.000 1.289 3 I HN 0.590 nan 8.210 nan 0.000 0.436 4 A N 4.302 126.854 122.820 -0.447 0.000 2.527 4 A HA 0.976 5.296 4.320 0.001 0.000 0.293 4 A C -1.264 176.156 177.584 -0.273 0.000 1.117 4 A CA -0.694 50.994 52.037 -0.581 0.000 0.723 4 A CB 1.882 20.045 19.000 -1.395 0.000 1.313 4 A HN 0.796 nan 8.150 nan 0.000 0.411 5 A N 0.508 123.224 122.820 -0.174 0.000 2.343 5 A HA 0.746 5.067 4.320 0.001 0.000 0.308 5 A C -1.625 176.006 177.584 0.079 0.000 1.092 5 A CA -0.326 51.675 52.037 -0.061 0.000 0.751 5 A CB 0.866 19.822 19.000 -0.072 0.000 1.203 5 A HN 1.526 nan 8.150 nan 0.000 0.452 6 F N 3.638 123.533 119.950 -0.092 0.000 2.579 6 F HA 0.406 4.934 4.527 0.001 0.000 0.325 6 F C -0.732 175.018 175.800 -0.083 0.000 1.162 6 F CA -1.671 56.313 58.000 -0.026 0.000 0.946 6 F CB 1.708 40.718 39.000 0.017 0.000 1.211 6 F HN 0.586 nan 8.300 nan 0.000 0.447 7 N N 7.269 125.986 118.700 0.027 0.000 2.406 7 N HA 0.251 4.991 4.740 0.001 0.000 0.251 7 N C -0.916 174.364 175.510 -0.384 0.000 1.069 7 N CA -0.013 52.857 53.050 -0.300 0.000 0.947 7 N CB 0.412 38.549 38.487 -0.583 0.000 1.111 7 N HN 0.633 nan 8.380 nan 0.000 0.497 8 I N 3.261 123.530 120.570 -0.501 0.000 2.307 8 I HA 0.216 4.387 4.170 0.001 0.000 0.289 8 I C 1.041 177.094 176.117 -0.107 0.000 1.021 8 I CA -0.847 60.181 61.300 -0.453 0.000 1.224 8 I CB 0.837 38.542 38.000 -0.492 0.000 1.376 8 I HN 0.326 nan 8.210 nan 0.000 0.470 9 R N 5.550 126.049 120.500 -0.002 0.000 2.537 9 R HA -0.021 4.319 4.340 0.001 0.000 0.281 9 R C 0.662 177.008 176.300 0.077 0.000 0.988 9 R CA 0.782 56.924 56.100 0.070 0.000 1.077 9 R CB 0.325 30.694 30.300 0.115 0.000 0.932 9 R HN 0.879 nan 8.270 nan 0.000 0.409 10 T N 1.543 116.154 114.554 0.094 0.000 3.479 10 T HA -0.296 4.054 4.350 0.001 0.000 0.396 10 T C -0.028 174.712 174.700 0.068 0.000 0.768 10 T CA 0.796 62.948 62.100 0.087 0.000 1.954 10 T CB -1.801 67.111 68.868 0.073 0.000 1.731 10 T HN 0.499 nan 8.240 nan 0.000 0.661 11 F N 1.899 121.815 119.950 -0.057 0.000 2.557 11 F HA 0.496 5.024 4.527 0.001 0.000 0.384 11 F C 0.975 176.747 175.800 -0.046 0.000 1.057 11 F CA 1.248 59.206 58.000 -0.069 0.000 1.169 11 F CB -0.213 38.721 39.000 -0.110 0.000 1.070 11 F HN 0.755 nan 8.300 nan 0.000 0.554 12 G N 4.571 113.019 108.800 -0.587 0.000 2.490 12 G HA2 0.101 4.061 3.960 0.001 0.000 0.308 12 G HA3 0.101 4.061 3.960 0.001 0.000 0.308 12 G C -0.114 174.555 174.900 -0.385 0.000 1.286 12 G CA -0.451 44.423 45.100 -0.377 0.000 0.825 12 G HN 0.448 nan 8.290 nan 0.000 0.479 13 E N -0.555 119.521 120.200 -0.207 0.000 2.085 13 E HA -0.122 4.228 4.350 0.001 0.000 0.194 13 E C 2.503 179.020 176.600 -0.138 0.000 0.994 13 E CA 1.868 58.173 56.400 -0.159 0.000 0.801 13 E CB -0.148 29.496 29.700 -0.094 0.000 0.743 13 E HN 0.402 nan 8.360 nan 0.000 0.453 14 T N 1.173 115.659 114.554 -0.113 0.000 2.708 14 T HA -0.183 4.168 4.350 0.001 0.000 0.266 14 T C 1.865 176.515 174.700 -0.084 0.000 1.037 14 T CA 1.502 63.556 62.100 -0.076 0.000 1.146 14 T CB -0.109 68.730 68.868 -0.049 0.000 0.865 14 T HN 0.106 nan 8.240 nan 0.000 0.435 15 K N 0.364 120.687 120.400 -0.128 0.000 2.025 15 K HA 0.000 4.321 4.320 0.001 0.000 0.207 15 K C 2.197 178.721 176.600 -0.126 0.000 1.049 15 K CA 1.029 57.245 56.287 -0.119 0.000 0.933 15 K CB -0.091 32.319 32.500 -0.150 0.000 0.714 15 K HN 0.106 nan 8.250 nan 0.000 0.438 16 M N 0.698 120.167 119.600 -0.218 0.000 2.460 16 M HA -0.041 4.440 4.480 0.001 0.000 0.263 16 M C 1.692 177.987 176.300 -0.008 0.000 1.071 16 M CA 1.216 56.445 55.300 -0.119 0.000 1.096 16 M CB -0.321 32.165 32.600 -0.191 0.000 1.408 16 M HN 0.028 nan 8.290 nan 0.000 0.463 17 S N 0.355 116.033 115.700 -0.037 0.000 2.558 17 S HA 0.037 4.507 4.470 0.001 0.000 0.217 17 S C 0.920 175.526 174.600 0.010 0.000 0.975 17 S CA -0.114 58.083 58.200 -0.004 0.000 0.912 17 S CB -0.229 62.955 63.200 -0.027 0.000 0.776 17 S HN 0.433 nan 8.310 nan 0.000 0.526 18 N N 1.986 120.687 118.700 0.002 0.000 2.415 18 N HA 0.269 5.009 4.740 0.001 0.000 0.246 18 N C 0.908 176.423 175.510 0.009 0.000 1.078 18 N CA 0.069 53.125 53.050 0.009 0.000 0.942 18 N CB 1.150 39.644 38.487 0.011 0.000 1.140 18 N HN 0.149 nan 8.380 nan 0.000 0.501 19 A N 3.469 126.295 122.820 0.011 0.000 1.917 19 A HA -0.184 4.136 4.320 0.001 0.000 0.219 19 A C 1.966 179.504 177.584 -0.077 0.000 1.182 19 A CA 2.092 54.120 52.037 -0.015 0.000 0.633 19 A CB -0.647 18.352 19.000 -0.001 0.000 0.819 19 A HN 0.694 nan 8.150 nan 0.000 0.448 20 T N 0.231 114.760 114.554 -0.042 0.000 2.737 20 T HA -0.034 4.317 4.350 0.001 0.000 0.265 20 T C 1.814 176.508 174.700 -0.010 0.000 1.038 20 T CA 1.432 63.498 62.100 -0.056 0.000 1.144 20 T CB -0.319 68.575 68.868 0.043 0.000 0.866 20 T HN 0.379 nan 8.240 nan 0.000 0.434 21 L N 0.717 121.978 121.223 0.062 0.000 2.109 21 L HA 0.044 4.385 4.340 0.001 0.000 0.207 21 L C 3.107 180.014 176.870 0.061 0.000 1.086 21 L CA 0.920 55.839 54.840 0.132 0.000 0.760 21 L CB -0.734 41.381 42.059 0.093 0.000 0.910 21 L HN 0.230 nan 8.230 nan 0.000 0.437 22 A N -0.476 122.326 122.820 -0.030 0.000 1.908 22 A HA -0.279 4.041 4.320 0.001 0.000 0.218 22 A C 2.563 180.001 177.584 -0.243 0.000 1.181 22 A CA 2.279 54.249 52.037 -0.112 0.000 0.627 22 A CB -0.800 18.118 19.000 -0.137 0.000 0.818 22 A HN 0.369 nan 8.150 nan 0.000 0.445 23 S N -1.847 113.667 115.700 -0.310 0.000 2.370 23 S HA -0.182 4.289 4.470 0.001 0.000 0.226 23 S C 1.937 176.358 174.600 -0.299 0.000 1.033 23 S CA 1.707 59.674 58.200 -0.388 0.000 1.011 23 S CB -0.528 62.398 63.200 -0.456 0.000 0.852 23 S HN 0.587 nan 8.310 nan 0.000 0.457 24 Y N 1.511 121.745 120.300 -0.111 0.000 2.181 24 Y HA 0.034 4.585 4.550 0.001 0.000 0.288 24 Y C 2.172 178.069 175.900 -0.004 0.000 1.146 24 Y CA 0.896 58.953 58.100 -0.071 0.000 1.164 24 Y CB -0.593 37.863 38.460 -0.006 0.000 0.982 24 Y HN 0.274 nan 8.280 nan 0.000 0.515 25 I N -1.321 119.353 120.570 0.173 0.000 2.226 25 I HA -0.287 3.884 4.170 0.001 0.000 0.245 25 I C 2.207 178.389 176.117 0.108 0.000 1.100 25 I CA 1.027 62.435 61.300 0.179 0.000 1.374 25 I CB -0.637 37.476 38.000 0.188 0.000 1.057 25 I HN -0.014 nan 8.210 nan 0.000 0.413 26 V N 0.787 120.698 119.914 -0.005 0.000 2.332 26 V HA -0.315 3.806 4.120 0.001 0.000 0.248 26 V C 2.651 178.724 176.094 -0.035 0.000 1.055 26 V CA 2.150 64.418 62.300 -0.054 0.000 1.038 26 V CB -0.747 30.982 31.823 -0.157 0.000 0.651 26 V HN 0.404 nan 8.190 nan 0.000 0.450 27 R N -0.052 120.422 120.500 -0.044 0.000 2.091 27 R HA -0.143 4.197 4.340 0.001 0.000 0.238 27 R C 2.158 178.485 176.300 0.045 0.000 1.136 27 R CA 1.863 57.938 56.100 -0.042 0.000 0.959 27 R CB -0.364 29.844 30.300 -0.154 0.000 0.856 27 R HN 0.502 nan 8.270 nan 0.000 0.437 28 I N -0.312 120.348 120.570 0.149 0.000 2.202 28 I HA -0.250 3.920 4.170 0.001 0.000 0.242 28 I C 2.157 178.295 176.117 0.035 0.000 1.091 28 I CA 0.994 62.385 61.300 0.151 0.000 1.368 28 I CB -0.253 37.905 38.000 0.262 0.000 1.058 28 I HN 0.032 nan 8.210 nan 0.000 0.410 29 V N 0.999 120.981 119.914 0.112 0.000 2.324 29 V HA -0.307 3.814 4.120 0.001 0.000 0.250 29 V C 2.472 178.583 176.094 0.027 0.000 1.060 29 V CA 1.895 64.253 62.300 0.096 0.000 1.042 29 V CB -0.819 30.972 31.823 -0.052 0.000 0.650 29 V HN 0.388 nan 8.190 nan 0.000 0.450 30 R N -0.438 120.052 120.500 -0.016 0.000 2.241 30 R HA -0.092 4.248 4.340 0.001 0.000 0.224 30 R C 2.371 178.646 176.300 -0.043 0.000 1.101 30 R CA 0.811 56.954 56.100 0.073 0.000 0.995 30 R CB -0.290 30.039 30.300 0.048 0.000 0.870 30 R HN 0.533 nan 8.270 nan 0.000 0.463 31 R N -0.609 119.690 120.500 -0.334 0.000 2.189 31 R HA -0.058 4.282 4.340 0.001 0.000 0.223 31 R C -0.019 175.941 176.300 -0.567 0.000 1.092 31 R CA 0.907 56.627 56.100 -0.634 0.000 0.989 31 R CB 0.062 29.603 30.300 -1.266 0.000 0.876 31 R HN 0.096 nan 8.270 nan 0.000 0.457 32 Y N -0.235 120.111 120.300 0.077 0.000 2.487 32 Y HA 0.174 4.725 4.550 0.001 0.000 0.337 32 Y C 0.913 176.906 175.900 0.155 0.000 1.076 32 Y CA -1.527 56.627 58.100 0.089 0.000 1.115 32 Y CB 1.030 39.540 38.460 0.083 0.000 1.235 32 Y HN -0.185 nan 8.280 nan 0.000 0.468 33 D N 1.116 121.673 120.400 0.262 0.000 2.240 33 D HA 0.120 4.760 4.640 0.001 0.000 0.206 33 D C 0.017 176.443 176.300 0.210 0.000 0.963 33 D CA 1.398 55.489 54.000 0.151 0.000 0.863 33 D CB 0.784 41.630 40.800 0.076 0.000 0.973 33 D HN 0.356 nan 8.370 nan 0.000 0.501 34 I N 0.945 121.639 120.570 0.207 0.000 2.499 34 I HA 0.259 4.430 4.170 0.001 0.000 0.288 34 I C -0.977 175.271 176.117 0.218 0.000 1.048 34 I CA -0.876 60.555 61.300 0.218 0.000 1.062 34 I CB 3.339 41.320 38.000 -0.031 0.000 1.238 34 I HN -0.335 nan 8.210 nan 0.000 0.426 35 V N 7.337 127.422 119.914 0.286 0.000 2.638 35 V HA 0.526 4.646 4.120 0.001 0.000 0.306 35 V C -1.315 174.840 176.094 0.101 0.000 1.052 35 V CA -0.724 61.660 62.300 0.139 0.000 0.885 35 V CB 2.295 34.223 31.823 0.174 0.000 0.999 35 V HN 0.571 nan 8.190 nan 0.000 0.424 36 L N 8.055 129.245 121.223 -0.054 0.000 2.260 36 L HA 0.616 4.956 4.340 0.001 0.000 0.289 36 L C -0.531 176.241 176.870 -0.164 0.000 1.057 36 L CA 0.415 55.086 54.840 -0.282 0.000 0.811 36 L CB 0.719 42.530 42.059 -0.413 0.000 1.184 36 L HN 0.600 nan 8.230 nan 0.000 0.429 37 I N 5.243 125.700 120.570 -0.190 0.000 2.359 37 I HA 0.362 4.532 4.170 0.001 0.000 0.294 37 I C -0.094 175.901 176.117 -0.204 0.000 0.987 37 I CA -0.471 60.694 61.300 -0.225 0.000 1.225 37 I CB 1.394 39.165 38.000 -0.382 0.000 1.366 37 I HN 0.671 nan 8.210 nan 0.000 0.466 38 Q N 3.477 123.159 119.800 -0.197 0.000 2.359 38 Q HA 0.378 4.718 4.340 0.001 0.000 0.275 38 Q C -0.286 175.599 176.000 -0.191 0.000 1.082 38 Q CA -0.812 54.911 55.803 -0.134 0.000 0.849 38 Q CB 1.866 30.531 28.738 -0.120 0.000 1.377 38 Q HN 0.571 nan 8.270 nan 0.000 0.452 39 E N -0.547 119.584 120.200 -0.114 0.000 2.553 39 E HA -0.159 4.191 4.350 0.001 0.000 0.264 39 E C -1.418 175.185 176.600 0.005 0.000 1.068 39 E CA -0.242 56.139 56.400 -0.031 0.000 0.774 39 E CB -0.799 28.877 29.700 -0.040 0.000 1.349 39 E HN 0.312 nan 8.360 nan 0.000 0.404 40 V N 2.230 122.126 119.914 -0.030 0.000 2.415 40 V HA 0.156 4.276 4.120 0.001 0.000 0.267 40 V C 0.773 176.887 176.094 0.033 0.000 1.042 40 V CA 0.506 62.861 62.300 0.090 0.000 1.000 40 V CB 0.886 32.722 31.823 0.022 0.000 1.015 40 V HN 0.170 nan 8.190 nan 0.000 0.478 41 R N 3.788 124.323 120.500 0.058 0.000 2.396 41 R HA 0.384 4.725 4.340 0.001 0.000 0.292 41 R C -0.961 175.336 176.300 -0.006 0.000 1.240 41 R CA -0.372 55.708 56.100 -0.035 0.000 1.270 41 R CB 0.946 31.220 30.300 -0.043 0.000 1.108 41 R HN 0.641 nan 8.270 nan 0.000 0.573 42 D N 0.565 120.965 120.400 0.001 0.000 2.472 42 D HA 0.029 4.669 4.640 0.001 0.000 0.248 42 D C 1.064 177.376 176.300 0.020 0.000 1.271 42 D CA -0.144 53.871 54.000 0.024 0.000 0.888 42 D CB 0.949 41.795 40.800 0.075 0.000 1.337 42 D HN 0.278 nan 8.370 nan 0.000 0.526 43 S N 1.610 117.334 115.700 0.040 0.000 2.399 43 S HA -0.194 4.277 4.470 0.001 0.000 0.231 43 S C 0.990 175.526 174.600 -0.106 0.000 1.022 43 S CA 1.052 59.250 58.200 -0.003 0.000 0.983 43 S CB -0.253 62.998 63.200 0.084 0.000 0.803 43 S HN 0.499 nan 8.310 nan 0.000 0.480 44 H N 0.459 119.516 119.070 -0.022 0.000 2.581 44 H HA 0.550 5.107 4.556 0.001 0.000 0.275 44 H C 0.309 175.625 175.328 -0.020 0.000 1.126 44 H CA -0.295 55.742 56.048 -0.019 0.000 1.097 44 H CB 0.183 29.932 29.762 -0.021 0.000 1.626 44 H HN 0.176 nan 8.280 nan 0.000 0.565 45 L N -0.495 120.767 121.223 0.065 0.000 4.429 45 L HA -0.343 3.997 4.340 0.001 0.000 0.422 45 L C 0.972 177.855 176.870 0.020 0.000 1.149 45 L CA -0.031 54.827 54.840 0.029 0.000 0.972 45 L CB -1.737 40.319 42.059 -0.006 0.000 2.059 45 L HN 0.235 nan 8.230 nan 0.000 0.870 46 V N -0.380 119.553 119.914 0.032 0.000 2.295 46 V HA -0.310 3.810 4.120 0.001 0.000 0.246 46 V C 2.561 178.640 176.094 -0.025 0.000 1.049 46 V CA 2.423 64.720 62.300 -0.006 0.000 1.024 46 V CB -0.456 31.354 31.823 -0.022 0.000 0.648 46 V HN 0.657 nan 8.190 nan 0.000 0.447 47 A N -0.299 122.499 122.820 -0.036 0.000 1.902 47 A HA -0.153 4.168 4.320 0.001 0.000 0.217 47 A C 2.388 180.029 177.584 0.094 0.000 1.181 47 A CA 1.988 53.975 52.037 -0.083 0.000 0.623 47 A CB -0.679 18.133 19.000 -0.312 0.000 0.818 47 A HN 0.331 nan 8.150 nan 0.000 0.443 48 V N -0.016 120.004 119.914 0.177 0.000 2.287 48 V HA -0.218 3.902 4.120 0.001 0.000 0.248 48 V C 2.815 178.920 176.094 0.019 0.000 1.053 48 V CA 2.076 64.465 62.300 0.148 0.000 1.027 48 V CB -1.467 30.378 31.823 0.035 0.000 0.646 48 V HN 0.614 nan 8.190 nan 0.000 0.447 49 G N -0.558 108.223 108.800 -0.032 0.000 2.422 49 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 49 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 49 G C 1.666 176.540 174.900 -0.043 0.000 1.146 49 G CA 0.735 45.797 45.100 -0.063 0.000 0.769 49 G HN 0.479 nan 8.290 nan 0.000 0.547 50 K N -0.550 119.833 120.400 -0.028 0.000 2.057 50 K HA 0.023 4.344 4.320 0.001 0.000 0.206 50 K C 2.342 178.964 176.600 0.037 0.000 1.050 50 K CA 0.824 57.076 56.287 -0.059 0.000 0.935 50 K CB -0.272 32.203 32.500 -0.041 0.000 0.715 50 K HN 0.265 nan 8.250 nan 0.000 0.439 51 L N 1.563 122.880 121.223 0.157 0.000 2.017 51 L HA -0.136 4.205 4.340 0.001 0.000 0.208 51 L C 1.878 178.836 176.870 0.146 0.000 1.073 51 L CA 1.548 56.533 54.840 0.242 0.000 0.745 51 L CB -0.429 41.801 42.059 0.285 0.000 0.894 51 L HN 0.112 nan 8.230 nan 0.000 0.432 52 L N -0.648 120.616 121.223 0.069 0.000 2.131 52 L HA -0.196 4.144 4.340 0.001 0.000 0.210 52 L C 2.227 179.127 176.870 0.050 0.000 1.092 52 L CA 1.095 55.968 54.840 0.055 0.000 0.759 52 L CB -0.765 41.306 42.059 0.019 0.000 0.903 52 L HN 0.280 nan 8.230 nan 0.000 0.435 53 D N -0.720 119.672 120.400 -0.013 0.000 2.104 53 D HA -0.217 4.423 4.640 0.001 0.000 0.194 53 D C 2.071 178.347 176.300 -0.040 0.000 0.994 53 D CA 1.519 55.476 54.000 -0.073 0.000 0.830 53 D CB -0.224 40.459 40.800 -0.195 0.000 0.959 53 D HN 0.254 nan 8.370 nan 0.000 0.452 54 Y N 0.786 121.094 120.300 0.013 0.000 2.181 54 Y HA -0.053 4.498 4.550 0.001 0.000 0.288 54 Y C 2.481 178.395 175.900 0.023 0.000 1.146 54 Y CA 0.603 58.709 58.100 0.010 0.000 1.164 54 Y CB -0.598 37.862 38.460 -0.000 0.000 0.982 54 Y HN -0.038 nan 8.280 nan 0.000 0.515 55 L N -0.355 120.987 121.223 0.198 0.000 2.141 55 L HA -0.202 4.139 4.340 0.001 0.000 0.209 55 L C 1.067 178.053 176.870 0.194 0.000 1.094 55 L CA 1.199 56.130 54.840 0.152 0.000 0.763 55 L CB -0.310 41.775 42.059 0.044 0.000 0.908 55 L HN 0.233 nan 8.230 nan 0.000 0.437 56 N N -0.397 118.395 118.700 0.155 0.000 2.238 56 N HA -0.018 4.723 4.740 0.001 0.000 0.222 56 N C 1.550 177.112 175.510 0.087 0.000 1.133 56 N CA 0.012 53.141 53.050 0.132 0.000 0.854 56 N CB 0.472 39.036 38.487 0.129 0.000 1.041 56 N HN 0.502 nan 8.380 nan 0.000 0.510 57 Q N 0.046 119.896 119.800 0.083 0.000 2.124 57 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 57 Q C 0.137 176.167 176.000 0.050 0.000 0.977 57 Q CA 1.212 57.048 55.803 0.055 0.000 0.850 57 Q CB 0.047 28.823 28.738 0.063 0.000 0.901 57 Q HN 0.103 nan 8.270 nan 0.000 0.429 58 D N 1.050 121.485 120.400 0.060 0.000 2.255 58 D HA -0.015 4.626 4.640 0.001 0.000 0.224 58 D C 0.090 176.417 176.300 0.044 0.000 0.997 58 D CA 0.687 54.715 54.000 0.046 0.000 0.906 58 D CB -0.163 40.664 40.800 0.044 0.000 1.047 58 D HN 0.216 nan 8.370 nan 0.000 0.458 59 D N 0.880 121.312 120.400 0.053 0.000 2.274 59 D HA 0.096 4.736 4.640 0.001 0.000 0.239 59 D C -1.786 174.554 176.300 0.066 0.000 1.104 59 D CA -2.013 52.017 54.000 0.049 0.000 0.840 59 D CB 2.339 43.163 40.800 0.040 0.000 1.100 59 D HN -0.109 nan 8.370 nan 0.000 0.477 60 P HA -0.029 nan 4.420 nan 0.000 0.230 60 P C 0.231 177.598 177.300 0.112 0.000 1.158 60 P CA 0.509 63.654 63.100 0.075 0.000 0.769 60 P CB 0.489 32.222 31.700 0.055 0.000 0.807 61 N N -0.861 117.905 118.700 0.111 0.000 2.321 61 N HA 0.070 4.810 4.740 0.001 0.000 0.242 61 N C 0.836 176.372 175.510 0.043 0.000 1.141 61 N CA 0.140 53.285 53.050 0.159 0.000 0.864 61 N CB 0.147 38.737 38.487 0.172 0.000 1.100 61 N HN 0.039 nan 8.380 nan 0.000 0.510 62 T N -0.053 114.541 114.554 0.067 0.000 2.674 62 T HA -0.094 4.257 4.350 0.001 0.000 0.265 62 T C 0.132 174.729 174.700 -0.173 0.000 1.039 62 T CA 1.533 63.630 62.100 -0.004 0.000 1.150 62 T CB -0.060 68.893 68.868 0.142 0.000 0.864 62 T HN 0.218 nan 8.240 nan 0.000 0.427 63 Y N -0.197 120.122 120.300 0.031 0.000 2.477 63 Y HA 0.474 5.025 4.550 0.001 0.000 0.347 63 Y C 0.245 176.184 175.900 0.065 0.000 0.981 63 Y CA -1.232 56.856 58.100 -0.020 0.000 1.033 63 Y CB 1.511 39.997 38.460 0.044 0.000 1.245 63 Y HN 0.168 nan 8.280 nan 0.000 0.455 64 H N 0.912 119.777 119.070 -0.341 0.000 2.676 64 H HA 0.489 5.046 4.556 0.001 0.000 0.352 64 H C -1.361 173.805 175.328 -0.270 0.000 1.193 64 H CA -1.063 54.728 56.048 -0.428 0.000 1.243 64 H CB 2.393 31.670 29.762 -0.808 0.000 1.751 64 H HN 0.663 nan 8.280 nan 0.000 0.567 65 Y N -1.758 118.577 120.300 0.059 0.000 2.605 65 Y HA 0.643 5.194 4.550 0.001 0.000 0.343 65 Y C -1.678 174.439 175.900 0.362 0.000 1.036 65 Y CA -1.112 57.132 58.100 0.239 0.000 1.065 65 Y CB 0.865 39.425 38.460 0.168 0.000 1.288 65 Y HN 0.231 nan 8.280 nan 0.000 0.481 66 V N 2.923 123.146 119.914 0.515 0.000 2.569 66 V HA 0.645 4.766 4.120 0.001 0.000 0.301 66 V C -1.244 175.157 176.094 0.511 0.000 1.044 66 V CA -0.729 61.798 62.300 0.378 0.000 0.874 66 V CB 1.452 33.422 31.823 0.244 0.000 1.002 66 V HN 0.838 nan 8.190 nan 0.000 0.424 67 V N 4.740 124.922 119.914 0.446 0.000 2.789 67 V HA 0.772 4.893 4.120 0.001 0.000 0.311 67 V C 0.198 176.448 176.094 0.259 0.000 1.073 67 V CA -0.052 62.459 62.300 0.352 0.000 0.921 67 V CB 2.834 34.827 31.823 0.283 0.000 1.009 67 V HN 1.065 nan 8.190 nan 0.000 0.426 68 S N 5.105 120.940 115.700 0.226 0.000 2.669 68 S HA 0.548 5.018 4.470 0.001 0.000 0.270 68 S C -0.017 174.640 174.600 0.096 0.000 1.225 68 S CA -0.617 57.686 58.200 0.172 0.000 0.991 68 S CB 1.095 64.415 63.200 0.201 0.000 0.987 68 S HN 0.775 nan 8.310 nan 0.000 0.552 69 E N 1.001 121.242 120.200 0.069 0.000 2.410 69 E HA 0.263 4.614 4.350 0.001 0.000 0.255 69 E C -2.421 174.171 176.600 -0.013 0.000 1.194 69 E CA -1.814 54.600 56.400 0.024 0.000 0.955 69 E CB -0.605 29.108 29.700 0.021 0.000 0.988 69 E HN 0.456 nan 8.360 nan 0.000 0.461 70 P HA 0.129 nan 4.420 nan 0.000 0.271 70 P C -0.676 176.577 177.300 -0.077 0.000 1.220 70 P CA 0.404 63.454 63.100 -0.084 0.000 0.768 70 P CB 0.371 32.016 31.700 -0.092 0.000 0.848 71 L N 3.124 124.279 121.223 -0.113 0.000 2.346 71 L HA 0.925 5.265 4.340 0.001 0.000 0.274 71 L C 0.655 177.477 176.870 -0.080 0.000 1.007 71 L CA -0.412 54.381 54.840 -0.079 0.000 0.818 71 L CB 2.226 44.228 42.059 -0.096 0.000 1.284 71 L HN 0.552 nan 8.230 nan 0.000 0.424 72 G N 1.189 109.975 108.800 -0.023 0.000 2.340 72 G HA2 0.124 4.084 3.960 0.001 0.000 0.300 72 G HA3 0.124 4.084 3.960 0.001 0.000 0.300 72 G C -0.338 174.579 174.900 0.029 0.000 1.488 72 G CA -0.758 44.348 45.100 0.011 0.000 0.878 72 G HN 0.448 nan 8.290 nan 0.000 0.618 73 R N -0.357 120.168 120.500 0.042 0.000 2.193 73 R HA 0.013 4.353 4.340 0.001 0.000 0.213 73 R C 1.206 177.524 176.300 0.030 0.000 1.055 73 R CA 1.596 57.716 56.100 0.033 0.000 0.995 73 R CB -0.114 30.202 30.300 0.027 0.000 0.893 73 R HN 0.752 nan 8.270 nan 0.000 0.459 74 N N -2.191 116.534 118.700 0.041 0.000 3.513 74 N HA 0.015 4.756 4.740 0.001 0.000 0.351 74 N C 0.692 176.230 175.510 0.047 0.000 1.624 74 N CA -0.118 52.957 53.050 0.041 0.000 0.712 74 N CB 0.303 38.818 38.487 0.047 0.000 2.106 74 N HN -0.226 nan 8.380 nan 0.000 0.649 75 S N -1.464 114.269 115.700 0.055 0.000 2.402 75 S HA -0.171 4.299 4.470 0.001 0.000 0.229 75 S C 0.570 175.209 174.600 0.064 0.000 1.021 75 S CA 0.298 58.527 58.200 0.048 0.000 0.974 75 S CB -0.801 62.427 63.200 0.048 0.000 0.800 75 S HN 0.547 nan 8.310 nan 0.000 0.484 76 Y N 3.856 124.148 120.300 -0.013 0.000 2.587 76 Y HA 0.369 4.920 4.550 0.001 0.000 0.344 76 Y C 0.050 175.935 175.900 -0.025 0.000 1.061 76 Y CA -0.203 57.888 58.100 -0.016 0.000 1.370 76 Y CB 0.107 38.557 38.460 -0.017 0.000 1.163 76 Y HN 0.116 nan 8.280 nan 0.000 0.527 77 K N 5.992 126.100 120.400 -0.487 0.000 2.328 77 K HA 0.482 4.802 4.320 0.001 0.000 0.246 77 K C -1.074 175.234 176.600 -0.487 0.000 0.955 77 K CA -0.998 55.070 56.287 -0.364 0.000 0.817 77 K CB 2.603 34.990 32.500 -0.188 0.000 1.208 77 K HN 0.649 nan 8.250 nan 0.000 0.432 78 E N 1.421 121.418 120.200 -0.338 0.000 2.356 78 E HA 0.361 4.711 4.350 0.001 0.000 0.275 78 E C -1.016 175.426 176.600 -0.263 0.000 0.904 78 E CA -0.874 55.355 56.400 -0.284 0.000 0.757 78 E CB 2.656 32.222 29.700 -0.223 0.000 1.232 78 E HN 0.306 nan 8.360 nan 0.000 0.442 79 R N 0.981 121.357 120.500 -0.207 0.000 2.720 79 R HA 0.452 4.792 4.340 0.001 0.000 0.272 79 R C -0.970 175.190 176.300 -0.234 0.000 0.991 79 R CA -0.841 55.147 56.100 -0.187 0.000 1.010 79 R CB 0.936 31.205 30.300 -0.052 0.000 1.141 79 R HN 0.409 nan 8.270 nan 0.000 0.494 80 Y N 1.191 121.491 120.300 -0.000 0.000 2.308 80 Y HA 0.361 4.912 4.550 0.001 0.000 0.329 80 Y C -0.143 175.744 175.900 -0.022 0.000 1.111 80 Y CA -0.797 57.272 58.100 -0.052 0.000 1.179 80 Y CB 1.065 39.514 38.460 -0.019 0.000 1.201 80 Y HN 0.279 nan 8.280 nan 0.000 0.483 81 L N 4.596 125.845 121.223 0.043 0.000 2.376 81 L HA 0.611 4.952 4.340 0.001 0.000 0.275 81 L C -1.906 174.978 176.870 0.024 0.000 0.987 81 L CA -0.802 54.089 54.840 0.084 0.000 0.828 81 L CB 0.439 42.484 42.059 -0.023 0.000 1.249 81 L HN 0.348 nan 8.230 nan 0.000 0.409 82 F N 5.515 125.609 119.950 0.241 0.000 2.408 82 F HA 0.580 5.107 4.527 0.001 0.000 0.344 82 F C -0.153 175.879 175.800 0.386 0.000 1.112 82 F CA -0.373 57.810 58.000 0.305 0.000 1.096 82 F CB 1.287 40.510 39.000 0.371 0.000 1.129 82 F HN 0.261 nan 8.300 nan 0.000 0.486 83 L N 4.957 126.486 121.223 0.511 0.000 2.329 83 L HA 0.624 4.964 4.340 0.001 0.000 0.279 83 L C -0.777 176.502 176.870 0.682 0.000 1.014 83 L CA -0.857 54.287 54.840 0.506 0.000 0.814 83 L CB 1.345 43.562 42.059 0.263 0.000 1.257 83 L HN 0.566 nan 8.230 nan 0.000 0.424 84 F N -0.219 120.037 119.950 0.509 0.000 2.613 84 F HA 0.669 5.197 4.527 0.001 0.000 0.310 84 F C -0.804 175.031 175.800 0.058 0.000 1.085 84 F CA -1.364 56.821 58.000 0.309 0.000 0.945 84 F CB 1.326 40.503 39.000 0.295 0.000 1.298 84 F HN 0.234 nan 8.300 nan 0.000 0.455 85 R N 2.936 123.399 120.500 -0.062 0.000 2.196 85 R HA 0.273 4.614 4.340 0.001 0.000 0.340 85 R C -2.087 174.172 176.300 -0.070 0.000 1.043 85 R CA -1.618 54.287 56.100 -0.326 0.000 0.883 85 R CB 0.940 31.016 30.300 -0.373 0.000 1.078 85 R HN 0.481 nan 8.270 nan 0.000 0.462 86 P HA -0.171 nan 4.420 nan 0.000 0.225 86 P C 0.123 177.398 177.300 -0.042 0.000 1.148 86 P CA 1.096 64.113 63.100 -0.139 0.000 0.779 86 P CB 0.229 31.518 31.700 -0.686 0.000 0.780 87 N N -0.151 118.511 118.700 -0.064 0.000 2.446 87 N HA -0.066 4.674 4.740 0.001 0.000 0.179 87 N C 1.309 176.883 175.510 0.107 0.000 1.054 87 N CA 0.757 53.811 53.050 0.007 0.000 0.905 87 N CB -0.307 38.168 38.487 -0.021 0.000 0.973 87 N HN 0.100 nan 8.380 nan 0.000 0.448 88 K N 0.716 121.169 120.400 0.089 0.000 2.190 88 K HA 0.165 4.485 4.320 0.001 0.000 0.202 88 K C 1.083 177.793 176.600 0.183 0.000 1.045 88 K CA 0.586 56.941 56.287 0.113 0.000 0.976 88 K CB 0.334 32.858 32.500 0.040 0.000 0.849 88 K HN 0.272 nan 8.250 nan 0.000 0.468 89 V N -2.036 117.982 119.914 0.174 0.000 3.130 89 V HA 0.685 4.805 4.120 0.001 0.000 0.310 89 V C -0.738 175.445 176.094 0.149 0.000 1.158 89 V CA -0.901 61.489 62.300 0.150 0.000 1.029 89 V CB 2.272 34.132 31.823 0.061 0.000 1.057 89 V HN -0.008 nan 8.190 nan 0.000 0.436 90 S N 0.679 116.399 115.700 0.033 0.000 2.536 90 S HA 0.708 5.178 4.470 0.001 0.000 0.287 90 S C -0.641 173.790 174.600 -0.282 0.000 1.101 90 S CA -0.575 57.595 58.200 -0.051 0.000 0.950 90 S CB 1.830 65.001 63.200 -0.047 0.000 1.056 90 S HN 0.842 nan 8.310 nan 0.000 0.481 91 V N 4.235 123.881 119.914 -0.447 0.000 2.455 91 V HA 0.222 4.342 4.120 0.001 0.000 0.273 91 V C 0.728 176.566 176.094 -0.426 0.000 1.045 91 V CA 0.029 61.936 62.300 -0.655 0.000 0.976 91 V CB 0.702 32.108 31.823 -0.695 0.000 0.993 91 V HN 0.856 nan 8.190 nan 0.000 0.475 92 L N 2.668 123.587 121.223 -0.507 0.000 2.408 92 L HA 0.409 4.749 4.340 0.001 0.000 0.215 92 L C 0.339 176.975 176.870 -0.391 0.000 1.081 92 L CA 0.579 55.180 54.840 -0.398 0.000 0.840 92 L CB 0.349 42.148 42.059 -0.434 0.000 1.002 92 L HN 0.650 nan 8.230 nan 0.000 0.468 93 D N -0.944 119.172 120.400 -0.474 0.000 2.766 93 D HA 0.256 4.897 4.640 0.001 0.000 0.244 93 D C -1.221 174.953 176.300 -0.210 0.000 1.198 93 D CA -0.014 53.799 54.000 -0.311 0.000 0.739 93 D CB 1.831 42.403 40.800 -0.381 0.000 1.379 93 D HN -0.025 nan 8.370 nan 0.000 0.437 94 T N -0.742 113.853 114.554 0.067 0.000 2.894 94 T HA 0.820 5.170 4.350 0.001 0.000 0.309 94 T C -1.124 173.771 174.700 0.325 0.000 1.208 94 T CA -0.715 61.457 62.100 0.119 0.000 1.016 94 T CB 1.643 70.476 68.868 -0.059 0.000 1.192 94 T HN 0.587 nan 8.240 nan 0.000 0.491 95 Y N -0.788 119.570 120.300 0.097 0.000 2.677 95 Y HA 0.743 5.294 4.550 0.001 0.000 0.334 95 Y C -1.435 174.486 175.900 0.035 0.000 1.196 95 Y CA -1.276 56.850 58.100 0.044 0.000 1.059 95 Y CB 1.425 39.882 38.460 -0.005 0.000 1.315 95 Y HN 0.855 nan 8.280 nan 0.000 0.455 96 Q N 1.825 121.732 119.800 0.178 0.000 2.322 96 Q HA 0.345 4.686 4.340 0.001 0.000 0.265 96 Q C -1.625 174.505 176.000 0.216 0.000 0.985 96 Q CA -1.060 54.796 55.803 0.088 0.000 0.849 96 Q CB 1.255 30.062 28.738 0.115 0.000 1.274 96 Q HN 0.699 nan 8.270 nan 0.000 0.449 97 Y N 3.476 123.770 120.300 -0.010 0.000 2.717 97 Y HA -0.056 4.494 4.550 0.001 0.000 0.330 97 Y C 0.215 176.184 175.900 0.114 0.000 1.217 97 Y CA 1.249 59.405 58.100 0.093 0.000 1.506 97 Y CB 0.644 39.080 38.460 -0.040 0.000 1.268 97 Y HN 0.814 nan 8.280 nan 0.000 0.561 98 D N 1.606 121.714 120.400 -0.486 0.000 2.490 98 D HA 0.092 4.733 4.640 0.001 0.000 0.246 98 D C 0.210 176.218 176.300 -0.486 0.000 1.196 98 D CA 0.341 54.134 54.000 -0.346 0.000 0.812 98 D CB -0.685 40.036 40.800 -0.131 0.000 1.191 98 D HN 0.628 nan 8.370 nan 0.000 0.531 106 N N 1.015 119.790 118.700 0.125 0.000 2.573 106 N HA 0.025 4.766 4.740 0.001 0.000 0.187 106 N C 1.097 176.648 175.510 0.069 0.000 1.107 106 N CA 0.832 53.946 53.050 0.108 0.000 0.918 106 N CB 0.128 38.655 38.487 0.068 0.000 0.966 106 N HN 0.221 nan 8.380 nan 0.000 0.448 107 D N -0.793 119.641 120.400 0.056 0.000 2.149 107 D HA -0.024 4.617 4.640 0.001 0.000 0.201 107 D C 1.574 177.859 176.300 -0.025 0.000 0.972 107 D CA 1.076 55.085 54.000 0.016 0.000 0.835 107 D CB 0.017 40.824 40.800 0.012 0.000 0.966 107 D HN 0.034 nan 8.370 nan 0.000 0.476 108 S N -1.288 114.399 115.700 -0.020 0.000 2.475 108 S HA 0.211 4.681 4.470 0.001 0.000 0.224 108 S C 0.137 174.405 174.600 -0.554 0.000 1.042 108 S CA -0.050 57.987 58.200 -0.273 0.000 0.935 108 S CB 0.699 63.752 63.200 -0.246 0.000 0.801 108 S HN 0.043 nan 8.310 nan 0.000 0.509 109 F N -0.206 119.787 119.950 0.071 0.000 2.576 109 F HA 0.411 4.938 4.527 0.001 0.000 0.313 109 F C 1.131 176.953 175.800 0.036 0.000 1.078 109 F CA -0.755 57.273 58.000 0.047 0.000 0.921 109 F CB 1.687 40.736 39.000 0.082 0.000 1.232 109 F HN -0.126 nan 8.300 nan 0.000 0.459 110 S N 1.491 117.301 115.700 0.184 0.000 2.387 110 S HA 0.063 4.534 4.470 0.001 0.000 0.226 110 S C 0.771 175.438 174.600 0.111 0.000 1.026 110 S CA 0.932 59.193 58.200 0.101 0.000 0.972 110 S CB 0.002 63.221 63.200 0.032 0.000 0.814 110 S HN 0.586 nan 8.310 nan 0.000 0.477 111 R N 2.038 122.627 120.500 0.147 0.000 2.335 111 R HA 0.313 4.654 4.340 0.001 0.000 0.302 111 R C -1.346 175.097 176.300 0.240 0.000 1.147 111 R CA -0.336 55.831 56.100 0.112 0.000 1.111 111 R CB 1.116 31.389 30.300 -0.044 0.000 1.122 111 R HN 0.321 nan 8.270 nan 0.000 0.557 112 E N 3.224 123.557 120.200 0.221 0.000 2.585 112 E HA -0.037 4.314 4.350 0.001 0.000 0.252 112 E C -2.268 174.407 176.600 0.126 0.000 0.981 112 E CA -1.002 55.503 56.400 0.175 0.000 0.943 112 E CB -0.001 29.824 29.700 0.209 0.000 0.923 112 E HN 0.171 nan 8.360 nan 0.000 0.486 113 P HA -0.066 nan 4.420 nan 0.000 0.262 113 P C -0.971 176.214 177.300 -0.191 0.000 1.182 113 P CA 0.388 63.284 63.100 -0.340 0.000 0.761 113 P CB 0.644 31.994 31.700 -0.583 0.000 0.795 114 A N 3.721 126.394 122.820 -0.244 0.000 2.363 114 A HA 0.453 4.774 4.320 0.001 0.000 0.270 114 A C -0.349 177.143 177.584 -0.153 0.000 1.121 114 A CA -0.187 51.809 52.037 -0.069 0.000 0.800 114 A CB 0.216 19.342 19.000 0.210 0.000 1.052 114 A HN 0.372 nan 8.150 nan 0.000 0.493 115 V N 3.558 123.276 119.914 -0.326 0.000 2.444 115 V HA 0.460 4.581 4.120 0.001 0.000 0.294 115 V C -0.461 175.489 176.094 -0.239 0.000 1.022 115 V CA -0.484 61.598 62.300 -0.363 0.000 0.850 115 V CB 1.483 32.812 31.823 -0.823 0.000 0.992 115 V HN 0.644 nan 8.190 nan 0.000 0.426 116 V N 4.428 124.170 119.914 -0.287 0.000 2.540 116 V HA 0.474 4.594 4.120 0.001 0.000 0.302 116 V C -0.045 175.718 176.094 -0.551 0.000 1.035 116 V CA -0.942 61.020 62.300 -0.564 0.000 0.873 116 V CB 1.963 33.082 31.823 -1.174 0.000 0.992 116 V HN 0.843 nan 8.190 nan 0.000 0.428 117 K N 4.053 124.003 120.400 -0.750 0.000 2.227 117 K HA 0.558 4.878 4.320 0.001 0.000 0.280 117 K C -1.572 174.426 176.600 -1.004 0.000 1.041 117 K CA -0.304 55.475 56.287 -0.847 0.000 0.905 117 K CB 0.651 32.380 32.500 -1.284 0.000 1.068 117 K HN 0.478 nan 8.250 nan 0.000 0.470 118 F N 1.487 121.010 119.950 -0.712 0.000 2.480 118 F HA 0.266 4.793 4.527 0.001 0.000 0.329 118 F C 0.572 176.019 175.800 -0.588 0.000 1.091 118 F CA -0.595 56.968 58.000 -0.727 0.000 0.972 118 F CB 1.933 40.356 39.000 -0.962 0.000 1.150 118 F HN 0.454 nan 8.300 nan 0.000 0.467 119 S N 0.529 116.107 115.700 -0.202 0.000 2.608 119 S HA 0.750 5.220 4.470 0.001 0.000 0.291 119 S C -0.505 174.104 174.600 0.013 0.000 1.146 119 S CA -0.732 57.406 58.200 -0.103 0.000 1.043 119 S CB 1.738 64.882 63.200 -0.095 0.000 1.037 119 S HN 0.600 nan 8.310 nan 0.000 0.520 120 S N 0.780 116.547 115.700 0.111 0.000 2.536 120 S HA 0.263 4.734 4.470 0.001 0.000 0.246 120 S C 0.070 174.795 174.600 0.208 0.000 1.077 120 S CA -0.721 57.600 58.200 0.202 0.000 1.091 120 S CB 0.137 63.509 63.200 0.287 0.000 1.148 120 S HN 0.951 nan 8.310 nan 0.000 0.447 121 H N 2.734 121.826 119.070 0.037 0.000 2.562 121 H HA 0.192 4.748 4.556 0.001 0.000 0.267 121 H C 1.602 176.944 175.328 0.024 0.000 0.959 121 H CA 1.006 57.068 56.048 0.025 0.000 1.204 121 H CB -0.468 29.301 29.762 0.011 0.000 1.430 121 H HN 0.547 nan 8.280 nan 0.000 0.545 122 S N 0.746 116.230 115.700 -0.360 0.000 2.562 122 S HA 0.012 4.482 4.470 0.001 0.000 0.221 122 S C 0.957 175.494 174.600 -0.105 0.000 0.975 122 S CA 0.252 58.285 58.200 -0.279 0.000 0.918 122 S CB -0.590 62.434 63.200 -0.293 0.000 0.772 122 S HN 0.630 nan 8.310 nan 0.000 0.531 123 T N -1.902 112.630 114.554 -0.037 0.000 2.930 123 T HA 0.500 4.850 4.350 0.001 0.000 0.290 123 T C 0.506 175.210 174.700 0.007 0.000 1.052 123 T CA -1.067 61.023 62.100 -0.015 0.000 1.017 123 T CB 1.720 70.585 68.868 -0.005 0.000 1.137 123 T HN -0.078 nan 8.240 nan 0.000 0.511 124 K N 0.241 120.636 120.400 -0.007 0.000 2.020 124 K HA -0.035 4.285 4.320 0.001 0.000 0.212 124 K C 0.974 177.589 176.600 0.026 0.000 1.050 124 K CA 1.392 57.681 56.287 0.004 0.000 0.929 124 K CB -0.739 31.756 32.500 -0.008 0.000 0.714 124 K HN 0.644 nan 8.250 nan 0.000 0.443 125 V N 1.747 121.679 119.914 0.029 0.000 2.655 125 V HA 0.013 4.134 4.120 0.001 0.000 0.300 125 V C 0.936 177.118 176.094 0.146 0.000 1.044 125 V CA 0.025 62.375 62.300 0.084 0.000 1.095 125 V CB 0.938 32.820 31.823 0.098 0.000 0.952 125 V HN 0.071 nan 8.190 nan 0.000 0.485 126 K N 1.459 121.944 120.400 0.142 0.000 2.287 126 K HA 0.322 4.643 4.320 0.001 0.000 0.199 126 K C 0.486 177.161 176.600 0.124 0.000 1.061 126 K CA 0.793 57.154 56.287 0.123 0.000 0.976 126 K CB 0.314 32.858 32.500 0.073 0.000 0.898 126 K HN 0.897 nan 8.250 nan 0.000 0.492 127 E N -0.414 119.865 120.200 0.132 0.000 2.292 127 E HA 0.432 4.783 4.350 0.001 0.000 0.272 127 E C -1.233 175.483 176.600 0.193 0.000 0.881 127 E CA -0.828 55.602 56.400 0.050 0.000 0.754 127 E CB 1.967 31.646 29.700 -0.036 0.000 1.201 127 E HN -0.017 nan 8.360 nan 0.000 0.425 128 F N -0.078 119.907 119.950 0.058 0.000 2.654 128 F HA 0.828 5.356 4.527 0.001 0.000 0.308 128 F C -1.408 174.482 175.800 0.149 0.000 1.108 128 F CA -1.215 56.847 58.000 0.103 0.000 0.957 128 F CB 0.900 39.957 39.000 0.095 0.000 1.309 128 F HN 0.426 nan 8.300 nan 0.000 0.446 129 A N 2.661 125.695 122.820 0.356 0.000 2.325 129 A HA 0.857 5.177 4.320 0.001 0.000 0.333 129 A C -0.989 176.842 177.584 0.412 0.000 1.155 129 A CA -0.871 51.347 52.037 0.303 0.000 0.814 129 A CB 0.846 20.098 19.000 0.420 0.000 1.206 129 A HN 0.770 nan 8.150 nan 0.000 0.482 130 I N 2.089 122.868 120.570 0.348 0.000 2.378 130 I HA 0.336 4.507 4.170 0.001 0.000 0.291 130 I C -0.804 175.449 176.117 0.226 0.000 0.992 130 I CA -0.814 60.698 61.300 0.354 0.000 1.154 130 I CB 1.908 40.211 38.000 0.505 0.000 1.315 130 I HN 0.272 nan 8.210 nan 0.000 0.448 131 V N 5.658 125.673 119.914 0.168 0.000 2.370 131 V HA 0.550 4.670 4.120 0.001 0.000 0.279 131 V C 0.455 176.566 176.094 0.029 0.000 1.029 131 V CA -0.516 61.808 62.300 0.040 0.000 0.870 131 V CB 1.383 33.194 31.823 -0.019 0.000 0.984 131 V HN 0.829 nan 8.190 nan 0.000 0.451 132 A N 5.716 128.481 122.820 -0.093 0.000 2.290 132 A HA 0.866 5.187 4.320 0.001 0.000 0.310 132 A C -0.960 176.348 177.584 -0.461 0.000 1.202 132 A CA -0.415 51.446 52.037 -0.294 0.000 0.837 132 A CB 0.933 19.560 19.000 -0.621 0.000 1.139 132 A HN 0.845 nan 8.150 nan 0.000 0.509 133 L N 2.495 123.647 121.223 -0.118 0.000 2.470 133 L HA 0.384 4.725 4.340 0.001 0.000 0.268 133 L C -0.707 176.377 176.870 0.358 0.000 0.964 133 L CA -0.129 54.726 54.840 0.025 0.000 0.839 133 L CB 1.771 43.768 42.059 -0.103 0.000 1.276 133 L HN 0.818 nan 8.230 nan 0.000 0.403 134 H N 3.711 123.003 119.070 0.369 0.000 2.661 134 H HA 0.537 5.094 4.556 0.001 0.000 0.290 134 H C -0.506 174.930 175.328 0.180 0.000 1.082 134 H CA -0.386 55.816 56.048 0.257 0.000 1.234 134 H CB 1.035 30.915 29.762 0.197 0.000 1.387 134 H HN 0.817 nan 8.280 nan 0.000 0.476 135 S N 3.578 119.391 115.700 0.188 0.000 2.603 135 S HA 0.410 4.880 4.470 0.001 0.000 0.268 135 S C 0.463 174.955 174.600 -0.180 0.000 1.317 135 S CA -0.664 57.550 58.200 0.023 0.000 1.012 135 S CB 1.479 64.709 63.200 0.050 0.000 0.926 135 S HN 0.716 nan 8.310 nan 0.000 0.539 136 A N 2.900 125.628 122.820 -0.152 0.000 2.404 136 A HA 0.492 4.812 4.320 0.001 0.000 0.273 136 A C -1.115 176.327 177.584 -0.237 0.000 1.144 136 A CA -1.623 50.293 52.037 -0.202 0.000 0.806 136 A CB -0.326 18.598 19.000 -0.127 0.000 1.080 136 A HN 0.749 nan 8.150 nan 0.000 0.509 137 P HA -0.202 nan 4.420 nan 0.000 0.215 137 P C 1.552 178.599 177.300 -0.422 0.000 1.153 137 P CA 2.075 64.768 63.100 -0.679 0.000 0.853 137 P CB -0.054 30.894 31.700 -1.252 0.000 0.788 138 S N -1.751 113.808 115.700 -0.234 0.000 2.515 138 S HA -0.065 4.406 4.470 0.001 0.000 0.231 138 S C 1.119 175.689 174.600 -0.050 0.000 0.987 138 S CA 0.822 58.986 58.200 -0.059 0.000 0.936 138 S CB -0.779 62.401 63.200 -0.034 0.000 0.766 138 S HN 0.038 nan 8.310 nan 0.000 0.528 139 D N 0.739 121.087 120.400 -0.087 0.000 2.462 139 D HA 0.487 5.128 4.640 0.001 0.000 0.221 139 D C 1.550 177.802 176.300 -0.079 0.000 1.173 139 D CA 0.411 54.365 54.000 -0.077 0.000 0.831 139 D CB 0.668 41.417 40.800 -0.085 0.000 1.001 139 D HN 0.441 nan 8.370 nan 0.000 0.499 140 A N 0.285 123.065 122.820 -0.067 0.000 1.902 140 A HA -0.145 4.176 4.320 0.001 0.000 0.217 140 A C 2.326 179.872 177.584 -0.063 0.000 1.181 140 A CA 1.128 53.138 52.037 -0.046 0.000 0.623 140 A CB -0.527 18.473 19.000 0.000 0.000 0.818 140 A HN 0.154 nan 8.150 nan 0.000 0.443 141 V N -0.032 119.831 119.914 -0.087 0.000 2.231 141 V HA -0.315 3.806 4.120 0.001 0.000 0.248 141 V C 3.080 179.112 176.094 -0.104 0.000 1.054 141 V CA 2.248 64.472 62.300 -0.126 0.000 1.015 141 V CB -1.402 30.340 31.823 -0.135 0.000 0.638 141 V HN 0.631 nan 8.190 nan 0.000 0.444 142 A N -0.752 122.006 122.820 -0.103 0.000 1.902 142 A HA -0.250 4.071 4.320 0.001 0.000 0.217 142 A C 2.199 179.682 177.584 -0.168 0.000 1.181 142 A CA 1.985 53.948 52.037 -0.122 0.000 0.623 142 A CB -0.492 18.433 19.000 -0.126 0.000 0.818 142 A HN 0.650 nan 8.150 nan 0.000 0.443 143 E N -0.445 119.655 120.200 -0.166 0.000 2.072 143 E HA -0.122 4.228 4.350 0.001 0.000 0.191 143 E C 1.922 178.489 176.600 -0.054 0.000 0.985 143 E CA 1.187 57.474 56.400 -0.188 0.000 0.801 143 E CB -0.274 29.401 29.700 -0.042 0.000 0.750 143 E HN 0.717 nan 8.360 nan 0.000 0.452 144 I N 1.536 122.061 120.570 -0.076 0.000 2.226 144 I HA -0.265 3.905 4.170 0.001 0.000 0.245 144 I C 2.357 178.475 176.117 0.002 0.000 1.100 144 I CA 0.963 62.212 61.300 -0.084 0.000 1.374 144 I CB -0.337 37.676 38.000 0.020 0.000 1.057 144 I HN 0.085 nan 8.210 nan 0.000 0.413 145 N N 0.758 119.454 118.700 -0.007 0.000 2.104 145 N HA -0.182 4.559 4.740 0.001 0.000 0.190 145 N C 1.856 177.391 175.510 0.043 0.000 1.024 145 N CA 1.739 54.798 53.050 0.015 0.000 0.853 145 N CB -0.067 38.404 38.487 -0.027 0.000 1.008 145 N HN 0.106 nan 8.380 nan 0.000 0.424 146 S N -0.074 115.611 115.700 -0.024 0.000 2.419 146 S HA -0.004 4.466 4.470 0.001 0.000 0.233 146 S C 1.759 176.459 174.600 0.167 0.000 1.016 146 S CA 0.511 58.708 58.200 -0.005 0.000 0.974 146 S CB -0.290 62.685 63.200 -0.375 0.000 0.786 146 S HN 0.353 nan 8.310 nan 0.000 0.492 147 L N -0.121 121.200 121.223 0.164 0.000 2.187 147 L HA -0.165 4.175 4.340 0.001 0.000 0.213 147 L C 2.171 179.080 176.870 0.064 0.000 1.100 147 L CA 1.260 56.133 54.840 0.055 0.000 0.765 147 L CB -0.528 41.472 42.059 -0.098 0.000 0.904 147 L HN 0.383 nan 8.230 nan 0.000 0.437 148 Y N 1.130 121.431 120.300 0.000 0.000 2.165 148 Y HA -0.309 4.242 4.550 0.001 0.000 0.286 148 Y C 2.318 178.332 175.900 0.191 0.000 1.155 148 Y CA 1.865 60.022 58.100 0.096 0.000 1.164 148 Y CB -0.071 38.450 38.460 0.101 0.000 0.978 148 Y HN 0.251 nan 8.280 nan 0.000 0.513 149 D N -0.723 119.825 120.400 0.247 0.000 2.144 149 D HA -0.154 4.487 4.640 0.001 0.000 0.200 149 D C 2.392 178.723 176.300 0.051 0.000 0.978 149 D CA 1.487 55.590 54.000 0.173 0.000 0.833 149 D CB -0.344 40.589 40.800 0.222 0.000 0.961 149 D HN 0.319 nan 8.370 nan 0.000 0.470 150 V N 1.055 120.903 119.914 -0.110 0.000 2.332 150 V HA -0.289 3.831 4.120 0.001 0.000 0.248 150 V C 2.281 178.336 176.094 -0.065 0.000 1.055 150 V CA 1.463 63.584 62.300 -0.299 0.000 1.038 150 V CB -0.769 30.751 31.823 -0.505 0.000 0.651 150 V HN 0.164 nan 8.190 nan 0.000 0.450 151 Y N 0.681 120.923 120.300 -0.098 0.000 2.128 151 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 151 Y C 2.228 178.094 175.900 -0.058 0.000 1.154 151 Y CA 1.701 59.783 58.100 -0.030 0.000 1.149 151 Y CB -0.350 38.156 38.460 0.077 0.000 0.976 151 Y HN 0.144 nan 8.280 nan 0.000 0.505 152 L N -0.089 121.009 121.223 -0.209 0.000 2.083 152 L HA -0.218 4.123 4.340 0.001 0.000 0.209 152 L C 2.185 178.927 176.870 -0.213 0.000 1.083 152 L CA 1.780 56.469 54.840 -0.251 0.000 0.752 152 L CB -0.688 41.315 42.059 -0.093 0.000 0.899 152 L HN 0.262 nan 8.230 nan 0.000 0.433 153 D N -0.120 120.215 120.400 -0.108 0.000 2.097 153 D HA -0.152 4.489 4.640 0.001 0.000 0.195 153 D C 2.160 178.335 176.300 -0.208 0.000 0.989 153 D CA 1.049 55.004 54.000 -0.075 0.000 0.827 153 D CB 0.138 41.029 40.800 0.151 0.000 0.966 153 D HN -0.015 nan 8.370 nan 0.000 0.456 154 V N 0.446 120.239 119.914 -0.202 0.000 2.287 154 V HA -0.278 3.842 4.120 0.001 0.000 0.248 154 V C 2.593 178.535 176.094 -0.254 0.000 1.053 154 V CA 1.890 64.034 62.300 -0.260 0.000 1.027 154 V CB -0.666 31.087 31.823 -0.117 0.000 0.646 154 V HN 0.317 nan 8.190 nan 0.000 0.447 155 Q N -0.643 118.950 119.800 -0.346 0.000 2.045 155 Q HA -0.313 4.027 4.340 0.001 0.000 0.206 155 Q C 2.479 178.321 176.000 -0.262 0.000 0.991 155 Q CA 2.263 57.886 55.803 -0.299 0.000 0.851 155 Q CB -0.308 28.184 28.738 -0.410 0.000 0.911 155 Q HN 0.635 nan 8.270 nan 0.000 0.418 156 Q N 0.962 120.592 119.800 -0.282 0.000 2.079 156 Q HA -0.180 4.160 4.340 0.001 0.000 0.200 156 Q C 1.741 177.478 176.000 -0.437 0.000 0.974 156 Q CA 1.485 57.105 55.803 -0.306 0.000 0.840 156 Q CB 0.060 28.672 28.738 -0.210 0.000 0.898 156 Q HN 0.269 nan 8.270 nan 0.000 0.430 157 K N -1.064 119.085 120.400 -0.419 0.000 2.057 157 K HA -0.114 4.207 4.320 0.001 0.000 0.206 157 K C 1.400 177.851 176.600 -0.249 0.000 1.050 157 K CA 1.123 57.129 56.287 -0.469 0.000 0.935 157 K CB 0.108 32.106 32.500 -0.836 0.000 0.715 157 K HN 0.320 nan 8.250 nan 0.000 0.439 158 W N 0.235 121.403 121.300 -0.220 0.000 2.862 158 W HA 0.186 4.846 4.660 0.001 0.000 0.376 158 W C -0.373 176.134 176.519 -0.020 0.000 1.028 158 W CA -0.244 57.044 57.345 -0.095 0.000 1.757 158 W CB -0.253 29.186 29.460 -0.036 0.000 1.128 158 W HN 0.201 nan 8.180 nan 0.000 0.566 159 H N -0.164 118.986 119.070 0.133 0.000 2.626 159 H HA -0.213 4.344 4.556 0.001 0.000 0.317 159 H C -0.534 174.842 175.328 0.081 0.000 1.140 159 H CA 1.131 57.221 56.048 0.070 0.000 1.134 159 H CB -1.758 28.038 29.762 0.056 0.000 1.486 159 H HN 0.119 nan 8.280 nan 0.000 0.417 160 L N 0.560 121.874 121.223 0.151 0.000 2.406 160 L HA 0.293 4.633 4.340 0.001 0.000 0.272 160 L C 0.505 177.438 176.870 0.104 0.000 0.980 160 L CA -0.214 54.722 54.840 0.159 0.000 0.831 160 L CB 1.415 43.618 42.059 0.241 0.000 1.253 160 L HN 0.055 nan 8.230 nan 0.000 0.406 161 N N 1.684 120.462 118.700 0.129 0.000 2.325 161 N HA 0.116 4.856 4.740 0.001 0.000 0.182 161 N C -0.805 174.857 175.510 0.254 0.000 1.088 161 N CA -0.041 53.114 53.050 0.176 0.000 0.879 161 N CB 0.452 39.027 38.487 0.146 0.000 0.983 161 N HN 0.598 nan 8.380 nan 0.000 0.471 162 D N 1.716 122.248 120.400 0.219 0.000 2.422 162 D HA 0.156 4.796 4.640 0.001 0.000 0.227 162 D C -0.750 175.734 176.300 0.306 0.000 1.190 162 D CA 0.292 54.428 54.000 0.227 0.000 0.905 162 D CB 1.339 42.261 40.800 0.204 0.000 1.034 162 D HN -0.143 nan 8.370 nan 0.000 0.507 163 V N 3.127 123.227 119.914 0.310 0.000 2.623 163 V HA 0.301 4.422 4.120 0.001 0.000 0.304 163 V C -0.065 176.184 176.094 0.258 0.000 1.054 163 V CA -0.862 61.648 62.300 0.350 0.000 0.882 163 V CB 2.387 34.496 31.823 0.477 0.000 1.002 163 V HN 0.411 nan 8.190 nan 0.000 0.424 164 M N 5.784 125.531 119.600 0.245 0.000 2.180 164 M HA 0.689 5.170 4.480 0.001 0.000 0.350 164 M C -1.883 174.507 176.300 0.149 0.000 1.125 164 M CA -0.456 54.932 55.300 0.147 0.000 1.031 164 M CB 1.045 33.709 32.600 0.107 0.000 1.623 164 M HN 0.576 nan 8.290 nan 0.000 0.451 165 L N 7.332 128.608 121.223 0.088 0.000 2.322 165 L HA 0.724 5.064 4.340 0.001 0.000 0.281 165 L C -0.357 176.571 176.870 0.096 0.000 1.014 165 L CA -0.204 54.706 54.840 0.116 0.000 0.815 165 L CB 1.774 43.894 42.059 0.102 0.000 1.247 165 L HN 0.856 nan 8.230 nan 0.000 0.421 166 M N 1.388 121.069 119.600 0.135 0.000 2.603 166 M HA 0.974 5.454 4.480 0.001 0.000 0.275 166 M C -0.415 175.900 176.300 0.025 0.000 1.226 166 M CA -0.403 54.852 55.300 -0.076 0.000 0.870 166 M CB 2.506 35.051 32.600 -0.091 0.000 1.716 166 M HN 0.638 nan 8.290 nan 0.000 0.482 167 G N 0.913 109.615 108.800 -0.165 0.000 2.357 167 G HA2 0.114 4.074 3.960 0.001 0.000 0.289 167 G HA3 0.114 4.074 3.960 0.001 0.000 0.289 167 G C -2.250 172.657 174.900 0.012 0.000 1.302 167 G CA -0.479 44.635 45.100 0.023 0.000 0.936 167 G HN 0.975 nan 8.290 nan 0.000 0.513 168 D N 0.231 120.719 120.400 0.148 0.000 2.435 168 D HA 0.430 5.071 4.640 0.001 0.000 0.230 168 D C 0.758 177.349 176.300 0.485 0.000 1.215 168 D CA -0.588 53.529 54.000 0.195 0.000 0.947 168 D CB -0.206 40.538 40.800 -0.093 0.000 1.048 168 D HN 0.162 nan 8.370 nan 0.000 0.512 169 F N 2.116 122.196 119.950 0.217 0.000 2.780 169 F HA 0.121 4.649 4.527 0.001 0.000 0.299 169 F C 1.324 177.243 175.800 0.198 0.000 1.146 169 F CA -0.282 57.848 58.000 0.217 0.000 1.428 169 F CB -0.715 38.451 39.000 0.278 0.000 1.115 169 F HN 0.442 nan 8.300 nan 0.000 0.583 170 N N 0.130 119.058 118.700 0.381 0.000 2.721 170 N HA -0.207 4.533 4.740 0.001 0.000 0.249 170 N C 0.398 176.201 175.510 0.487 0.000 1.072 170 N CA 0.759 53.920 53.050 0.185 0.000 0.710 170 N CB -1.043 37.352 38.487 -0.154 0.000 0.993 170 N HN 0.234 nan 8.380 nan 0.000 0.547 171 A N 0.252 123.457 122.820 0.641 0.000 3.197 171 A HA 0.373 4.693 4.320 0.001 0.000 0.263 171 A C 0.272 178.206 177.584 0.584 0.000 1.524 171 A CA 0.121 52.511 52.037 0.590 0.000 1.176 171 A CB 0.311 19.816 19.000 0.841 0.000 1.096 171 A HN 0.361 nan 8.150 nan 0.000 0.655 172 D N -2.003 118.723 120.400 0.542 0.000 2.769 172 D HA 0.422 5.062 4.640 0.001 0.000 0.309 172 D C 0.454 176.932 176.300 0.296 0.000 1.315 172 D CA 0.522 54.743 54.000 0.368 0.000 0.780 172 D CB 0.441 41.372 40.800 0.218 0.000 1.312 172 D HN 0.332 nan 8.370 nan 0.000 0.437 173 c N -0.584 118.092 118.600 0.127 0.000 0.168 173 c HA -0.239 4.331 4.570 0.001 0.000 0.017 173 c C 2.352 176.416 174.090 -0.043 0.000 0.171 173 c CA 1.716 58.062 56.329 0.029 0.000 0.499 173 c CB -2.129 40.386 42.510 0.008 0.000 3.212 173 c HN 0.832 nan 8.230 nan 0.000 1.118 174 S N 0.021 115.588 115.700 -0.221 0.000 2.527 174 S HA 0.052 4.522 4.470 0.001 0.000 0.222 174 S C 1.013 175.447 174.600 -0.276 0.000 0.985 174 S CA 1.609 59.634 58.200 -0.292 0.000 0.921 174 S CB -0.338 62.635 63.200 -0.380 0.000 0.772 174 S HN 0.714 nan 8.310 nan 0.000 0.529 175 Y N 1.503 121.854 120.300 0.086 0.000 2.397 175 Y HA 0.421 4.972 4.550 0.001 0.000 0.292 175 Y C 0.726 176.605 175.900 -0.034 0.000 1.115 175 Y CA -0.536 57.580 58.100 0.027 0.000 1.208 175 Y CB 0.036 38.515 38.460 0.031 0.000 1.046 175 Y HN 0.130 nan 8.280 nan 0.000 0.552 176 V N 1.400 121.365 119.914 0.086 0.000 2.462 176 V HA 0.290 4.411 4.120 0.001 0.000 0.288 176 V C -0.032 175.980 176.094 -0.136 0.000 1.020 176 V CA -0.965 61.242 62.300 -0.156 0.000 0.857 176 V CB 1.158 32.746 31.823 -0.393 0.000 1.013 176 V HN 0.244 nan 8.190 nan 0.000 0.431 177 T N 0.735 115.203 114.554 -0.144 0.000 2.881 177 T HA 0.287 4.638 4.350 0.001 0.000 0.278 177 T C 1.467 176.149 174.700 -0.031 0.000 0.982 177 T CA 0.392 62.460 62.100 -0.052 0.000 0.989 177 T CB 1.675 70.521 68.868 -0.036 0.000 1.058 177 T HN 0.444 nan 8.240 nan 0.000 0.529 178 S N 0.757 116.517 115.700 0.100 0.000 2.381 178 S HA -0.214 4.256 4.470 0.001 0.000 0.230 178 S C 2.168 176.865 174.600 0.161 0.000 1.052 178 S CA 2.414 60.737 58.200 0.205 0.000 1.068 178 S CB -1.150 62.123 63.200 0.121 0.000 0.918 178 S HN 0.988 nan 8.310 nan 0.000 0.448 179 S N -0.120 115.612 115.700 0.053 0.000 2.481 179 S HA 0.048 4.519 4.470 0.001 0.000 0.231 179 S C 1.641 176.239 174.600 -0.004 0.000 0.996 179 S CA 0.587 58.806 58.200 0.031 0.000 0.942 179 S CB -0.376 62.828 63.200 0.006 0.000 0.768 179 S HN 0.674 nan 8.310 nan 0.000 0.520 180 Q N -0.595 119.153 119.800 -0.087 0.000 2.432 180 Q HA 0.132 4.472 4.340 0.001 0.000 0.205 180 Q C 1.117 176.983 176.000 -0.223 0.000 0.945 180 Q CA 0.508 56.206 55.803 -0.176 0.000 0.924 180 Q CB -0.172 28.413 28.738 -0.256 0.000 1.016 180 Q HN 0.765 nan 8.270 nan 0.000 0.503 181 W N 0.689 121.960 121.300 -0.049 0.000 2.374 181 W HA -0.193 4.468 4.660 0.001 0.000 0.288 181 W C 2.539 179.010 176.519 -0.080 0.000 1.218 181 W CA 1.278 58.570 57.345 -0.089 0.000 1.245 181 W CB -0.096 29.283 29.460 -0.136 0.000 1.126 181 W HN 0.158 nan 8.180 nan 0.000 0.545 182 S N -1.347 114.438 115.700 0.142 0.000 2.474 182 S HA -0.107 4.364 4.470 0.001 0.000 0.235 182 S C 1.461 176.080 174.600 0.031 0.000 0.997 182 S CA 1.328 59.572 58.200 0.073 0.000 0.949 182 S CB -0.516 62.712 63.200 0.046 0.000 0.766 182 S HN 0.073 nan 8.310 nan 0.000 0.517 183 S N 0.811 116.513 115.700 0.003 0.000 2.593 183 S HA 0.400 4.871 4.470 0.001 0.000 0.217 183 S C 0.291 174.877 174.600 -0.023 0.000 0.966 183 S CA -0.149 58.035 58.200 -0.026 0.000 0.914 183 S CB -0.248 62.918 63.200 -0.056 0.000 0.776 183 S HN 0.522 nan 8.310 nan 0.000 0.523 184 I N 1.829 122.412 120.570 0.020 0.000 2.390 184 I HA 0.317 4.488 4.170 0.001 0.000 0.283 184 I C 1.014 177.180 176.117 0.081 0.000 1.016 184 I CA -0.504 60.830 61.300 0.057 0.000 1.151 184 I CB 1.390 39.457 38.000 0.111 0.000 1.293 184 I HN -0.057 nan 8.210 nan 0.000 0.458 185 R N 2.954 123.456 120.500 0.003 0.000 2.120 185 R HA -0.141 4.200 4.340 0.001 0.000 0.234 185 R C 1.883 178.247 176.300 0.106 0.000 1.123 185 R CA 1.089 57.139 56.100 -0.084 0.000 0.975 185 R CB -0.050 29.968 30.300 -0.469 0.000 0.866 185 R HN 0.521 nan 8.270 nan 0.000 0.446 186 L N 0.493 121.802 121.223 0.143 0.000 2.265 186 L HA -0.125 4.215 4.340 0.001 0.000 0.215 186 L C 2.170 179.289 176.870 0.415 0.000 1.117 186 L CA 1.572 56.426 54.840 0.024 0.000 0.782 186 L CB -0.111 41.977 42.059 0.049 0.000 0.914 186 L HN -0.060 nan 8.230 nan 0.000 0.441 187 R N -1.536 119.165 120.500 0.334 0.000 2.123 187 R HA 0.017 4.357 4.340 0.001 0.000 0.209 187 R C 2.245 178.600 176.300 0.092 0.000 1.078 187 R CA 1.396 57.535 56.100 0.065 0.000 1.028 187 R CB -0.475 29.739 30.300 -0.143 0.000 0.939 187 R HN 0.452 nan 8.270 nan 0.000 0.463 188 T N -2.255 112.372 114.554 0.123 0.000 2.985 188 T HA 0.049 4.400 4.350 0.001 0.000 0.266 188 T C 1.055 175.837 174.700 0.136 0.000 1.076 188 T CA 0.536 62.688 62.100 0.087 0.000 1.135 188 T CB -0.267 68.632 68.868 0.051 0.000 0.890 188 T HN 0.091 nan 8.240 nan 0.000 0.480 189 S N 1.932 117.781 115.700 0.247 0.000 2.531 189 S HA 0.248 4.718 4.470 0.001 0.000 0.279 189 S C 1.491 176.259 174.600 0.280 0.000 1.305 189 S CA -0.105 58.279 58.200 0.306 0.000 1.058 189 S CB 0.618 64.151 63.200 0.554 0.000 0.899 189 S HN 0.577 nan 8.310 nan 0.000 0.493 190 S N 3.548 119.335 115.700 0.145 0.000 2.603 190 S HA -0.058 4.412 4.470 0.001 0.000 0.229 190 S C 1.506 176.110 174.600 0.007 0.000 0.972 190 S CA 0.949 59.201 58.200 0.088 0.000 0.935 190 S CB -0.599 62.632 63.200 0.051 0.000 0.769 190 S HN 0.757 nan 8.310 nan 0.000 0.536 191 T N 1.632 116.121 114.554 -0.108 0.000 2.881 191 T HA 0.135 4.486 4.350 0.001 0.000 0.270 191 T C -0.065 174.261 174.700 -0.622 0.000 1.068 191 T CA 0.852 62.668 62.100 -0.473 0.000 1.131 191 T CB -0.373 68.002 68.868 -0.822 0.000 0.871 191 T HN 0.513 nan 8.240 nan 0.000 0.479 192 F N 1.075 121.055 119.950 0.050 0.000 2.443 192 F HA 0.487 5.014 4.527 0.001 0.000 0.335 192 F C 0.371 176.262 175.800 0.152 0.000 1.104 192 F CA -1.228 56.810 58.000 0.063 0.000 1.013 192 F CB 1.236 40.316 39.000 0.134 0.000 1.136 192 F HN -0.231 nan 8.300 nan 0.000 0.470 193 Q N 2.049 121.993 119.800 0.239 0.000 2.271 193 Q HA 0.259 4.599 4.340 0.001 0.000 0.258 193 Q C -1.585 174.541 176.000 0.210 0.000 0.936 193 Q CA -0.744 55.190 55.803 0.217 0.000 0.909 193 Q CB 1.646 30.442 28.738 0.096 0.000 1.253 193 Q HN 0.573 nan 8.270 nan 0.000 0.440 194 W N 4.350 125.668 121.300 0.030 0.000 2.311 194 W HA 0.273 4.933 4.660 0.001 0.000 0.317 194 W C 0.340 176.844 176.519 -0.024 0.000 1.065 194 W CA -0.330 57.015 57.345 0.001 0.000 1.364 194 W CB 0.446 29.876 29.460 -0.050 0.000 1.233 194 W HN 0.677 nan 8.180 nan 0.000 0.409 195 L N 3.763 125.026 121.223 0.068 0.000 2.270 195 L HA 0.079 4.420 4.340 0.001 0.000 0.210 195 L C 0.739 177.629 176.870 0.034 0.000 1.104 195 L CA 0.420 55.278 54.840 0.030 0.000 0.804 195 L CB -0.204 41.840 42.059 -0.025 0.000 0.937 195 L HN 0.173 nan 8.230 nan 0.000 0.450 196 I N 2.461 123.057 120.570 0.043 0.000 2.297 196 I HA 0.257 4.427 4.170 0.001 0.000 0.291 196 I C -2.016 174.166 176.117 0.108 0.000 1.033 196 I CA -2.407 58.926 61.300 0.056 0.000 1.253 196 I CB 0.483 38.504 38.000 0.035 0.000 1.396 196 I HN -0.131 nan 8.210 nan 0.000 0.476 197 P HA 0.208 nan 4.420 nan 0.000 0.276 197 P C 0.046 177.362 177.300 0.027 0.000 1.252 197 P CA -0.297 62.822 63.100 0.032 0.000 0.802 197 P CB 1.400 33.103 31.700 0.005 0.000 1.035 198 D N -0.311 120.069 120.400 -0.034 0.000 2.309 198 D HA -0.111 4.529 4.640 0.001 0.000 0.212 198 D C 1.727 178.037 176.300 0.016 0.000 0.968 198 D CA 1.377 55.373 54.000 -0.006 0.000 0.882 198 D CB -0.360 40.394 40.800 -0.076 0.000 0.918 198 D HN 0.423 nan 8.370 nan 0.000 0.503 199 S N -0.261 115.438 115.700 -0.002 0.000 2.522 199 S HA 0.184 4.654 4.470 0.001 0.000 0.227 199 S C 1.118 175.719 174.600 0.001 0.000 0.986 199 S CA -0.063 58.135 58.200 -0.004 0.000 0.929 199 S CB 0.055 63.247 63.200 -0.013 0.000 0.769 199 S HN 0.195 nan 8.310 nan 0.000 0.529 200 A N 1.639 124.469 122.820 0.016 0.000 2.351 200 A HA 0.497 4.818 4.320 0.001 0.000 0.257 200 A C -0.190 177.406 177.584 0.020 0.000 1.087 200 A CA -0.339 51.711 52.037 0.022 0.000 0.798 200 A CB 0.169 19.193 19.000 0.041 0.000 1.033 200 A HN 0.347 nan 8.150 nan 0.000 0.488 201 D N 0.664 121.083 120.400 0.030 0.000 2.392 201 D HA 0.363 5.003 4.640 0.001 0.000 0.228 201 D C 0.911 177.285 176.300 0.123 0.000 1.074 201 D CA 0.333 54.349 54.000 0.028 0.000 0.838 201 D CB 0.902 41.721 40.800 0.032 0.000 1.067 201 D HN 0.436 nan 8.370 nan 0.000 0.511 202 T N -0.207 114.386 114.554 0.066 0.000 3.092 202 T HA 0.157 4.508 4.350 0.001 0.000 0.258 202 T C 0.668 175.311 174.700 -0.096 0.000 1.031 202 T CA -0.203 61.989 62.100 0.154 0.000 0.925 202 T CB -0.332 68.661 68.868 0.209 0.000 1.036 202 T HN 0.351 nan 8.240 nan 0.000 0.544 203 T N -0.970 113.398 114.554 -0.310 0.000 2.829 203 T HA 0.743 5.093 4.350 0.001 0.000 0.282 203 T C 1.293 175.469 174.700 -0.872 0.000 0.990 203 T CA -0.327 61.455 62.100 -0.531 0.000 1.028 203 T CB 1.675 70.335 68.868 -0.347 0.000 0.951 203 T HN 0.121 nan 8.240 nan 0.000 0.460 204 A N 2.875 125.159 122.820 -0.894 0.000 2.167 204 A HA 0.249 4.570 4.320 0.001 0.000 0.214 204 A C 1.562 178.964 177.584 -0.303 0.000 1.151 204 A CA 0.727 52.306 52.037 -0.762 0.000 0.735 204 A CB -0.950 17.783 19.000 -0.445 0.000 0.802 204 A HN 1.063 nan 8.150 nan 0.000 0.467 205 T N -2.692 111.719 114.554 -0.238 0.000 2.770 205 T HA 0.306 4.656 4.350 0.001 0.000 0.281 205 T C 1.199 175.834 174.700 -0.109 0.000 0.981 205 T CA 0.264 62.291 62.100 -0.122 0.000 0.955 205 T CB 0.912 69.730 68.868 -0.083 0.000 1.060 205 T HN 0.514 nan 8.240 nan 0.000 0.531 206 S N -0.667 114.994 115.700 -0.065 0.000 2.595 206 S HA 0.038 4.508 4.470 0.001 0.000 0.235 206 S C 1.029 175.594 174.600 -0.059 0.000 0.974 206 S CA 0.182 58.349 58.200 -0.053 0.000 0.942 206 S CB -1.549 61.630 63.200 -0.034 0.000 0.766 206 S HN 1.088 nan 8.310 nan 0.000 0.536 207 T N 0.639 115.149 114.554 -0.073 0.000 2.868 207 T HA 0.353 4.704 4.350 0.001 0.000 0.292 207 T C -0.272 174.357 174.700 -0.118 0.000 1.028 207 T CA -0.748 61.302 62.100 -0.085 0.000 1.059 207 T CB 0.711 69.532 68.868 -0.078 0.000 0.991 207 T HN 0.243 nan 8.240 nan 0.000 0.531 208 N N 0.862 119.489 118.700 -0.121 0.000 2.800 208 N HA 0.370 5.110 4.740 0.001 0.000 0.240 208 N C -1.764 173.643 175.510 -0.171 0.000 1.096 208 N CA -0.650 52.329 53.050 -0.118 0.000 0.877 208 N CB -0.115 38.329 38.487 -0.071 0.000 1.138 208 N HN 0.745 nan 8.380 nan 0.000 0.509 209 c N 1.810 120.246 118.600 -0.273 0.000 2.535 209 c HA 0.709 5.279 4.570 0.001 0.000 0.319 209 c C 0.643 174.551 174.090 -0.303 0.000 1.171 209 c CA -1.118 54.947 56.329 -0.440 0.000 1.394 209 c CB 0.832 42.652 42.510 -1.150 0.000 1.990 209 c HN 0.752 nan 8.230 nan 0.000 0.466 210 A N 2.053 124.812 122.820 -0.102 0.000 3.118 210 A HA 0.333 4.654 4.320 0.001 0.000 0.256 210 A C 0.517 178.246 177.584 0.241 0.000 1.667 210 A CA 0.103 52.186 52.037 0.077 0.000 1.338 210 A CB -0.488 18.588 19.000 0.127 0.000 1.127 210 A HN 0.891 nan 8.150 nan 0.000 0.634 211 Y N 0.367 120.806 120.300 0.230 0.000 2.220 211 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 211 Y C 0.458 176.513 175.900 0.259 0.000 1.129 211 Y CA 0.261 58.539 58.100 0.297 0.000 1.161 211 Y CB -0.383 38.285 38.460 0.346 0.000 0.997 211 Y HN 0.509 nan 8.280 nan 0.000 0.522 212 D N 0.708 121.320 120.400 0.352 0.000 2.264 212 D HA 0.371 5.011 4.640 0.001 0.000 0.250 212 D C -0.053 176.232 176.300 -0.026 0.000 1.113 212 D CA -0.173 53.913 54.000 0.143 0.000 0.871 212 D CB 0.868 41.781 40.800 0.188 0.000 1.167 212 D HN -0.156 nan 8.370 nan 0.000 0.447 213 R N 1.796 122.089 120.500 -0.344 0.000 2.808 213 R HA 0.631 4.972 4.340 0.001 0.000 0.272 213 R C -1.031 174.944 176.300 -0.543 0.000 0.995 213 R CA -0.817 55.016 56.100 -0.445 0.000 0.917 213 R CB 1.592 31.541 30.300 -0.585 0.000 1.217 213 R HN 0.467 nan 8.270 nan 0.000 0.471 214 I N 1.336 121.679 120.570 -0.377 0.000 2.478 214 I HA 0.363 4.534 4.170 0.001 0.000 0.287 214 I C -0.665 175.243 176.117 -0.347 0.000 1.042 214 I CA -0.957 60.160 61.300 -0.305 0.000 1.067 214 I CB 2.330 40.226 38.000 -0.172 0.000 1.233 214 I HN 0.049 nan 8.210 nan 0.000 0.431 215 V N 6.552 126.245 119.914 -0.368 0.000 2.604 215 V HA 0.556 4.676 4.120 0.001 0.000 0.305 215 V C -0.270 175.746 176.094 -0.130 0.000 1.043 215 V CA -0.782 61.269 62.300 -0.414 0.000 0.888 215 V CB 2.230 33.635 31.823 -0.697 0.000 0.995 215 V HN 0.499 nan 8.190 nan 0.000 0.429 216 V N 1.547 121.435 119.914 -0.043 0.000 2.540 216 V HA 1.041 5.162 4.120 0.001 0.000 0.302 216 V C -0.131 175.993 176.094 0.050 0.000 1.035 216 V CA -0.658 61.652 62.300 0.018 0.000 0.873 216 V CB 1.426 33.231 31.823 -0.029 0.000 0.992 216 V HN 1.136 nan 8.190 nan 0.000 0.428 217 A N 2.975 125.819 122.820 0.040 0.000 2.374 217 A HA 1.063 5.384 4.320 0.001 0.000 0.317 217 A C 0.372 177.960 177.584 0.007 0.000 1.094 217 A CA -0.390 51.582 52.037 -0.109 0.000 0.765 217 A CB 1.303 20.060 19.000 -0.405 0.000 1.268 217 A HN 2.881 nan 8.150 nan 0.000 0.438 218 G N 0.425 109.213 108.800 -0.021 0.000 3.067 218 G HA2 0.164 4.124 3.960 0.001 0.000 0.686 218 G HA3 0.164 4.124 3.960 0.001 0.000 0.686 218 G C 0.496 175.405 174.900 0.015 0.000 1.119 218 G CA 0.021 45.145 45.100 0.039 0.000 0.790 218 G HN 1.249 nan 8.290 nan 0.000 0.605 219 S N 1.212 116.921 115.700 0.015 0.000 2.369 219 S HA -0.189 4.281 4.470 0.001 0.000 0.225 219 S C 2.672 177.276 174.600 0.007 0.000 1.043 219 S CA 1.798 60.003 58.200 0.008 0.000 1.074 219 S CB -0.333 62.875 63.200 0.014 0.000 0.962 219 S HN 0.594 nan 8.310 nan 0.000 0.433 220 L N 0.846 122.080 121.223 0.019 0.000 2.012 220 L HA -0.127 4.213 4.340 0.001 0.000 0.210 220 L C 2.485 179.351 176.870 -0.007 0.000 1.073 220 L CA 1.181 56.030 54.840 0.014 0.000 0.748 220 L CB -0.456 41.624 42.059 0.035 0.000 0.891 220 L HN 0.326 nan 8.230 nan 0.000 0.431 221 L N -0.565 120.654 121.223 -0.008 0.000 2.017 221 L HA -0.289 4.052 4.340 0.001 0.000 0.208 221 L C 2.686 179.513 176.870 -0.071 0.000 1.073 221 L CA 1.575 56.377 54.840 -0.063 0.000 0.745 221 L CB -0.200 41.831 42.059 -0.047 0.000 0.894 221 L HN 0.410 nan 8.230 nan 0.000 0.432 222 Q N -0.818 118.958 119.800 -0.039 0.000 2.124 222 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 222 Q C 2.263 178.242 176.000 -0.035 0.000 0.977 222 Q CA 1.929 57.711 55.803 -0.035 0.000 0.850 222 Q CB -0.144 28.582 28.738 -0.020 0.000 0.901 222 Q HN 0.622 nan 8.270 nan 0.000 0.429 223 S N -0.402 115.281 115.700 -0.028 0.000 2.447 223 S HA -0.061 4.409 4.470 0.001 0.000 0.233 223 S C 1.884 176.463 174.600 -0.036 0.000 1.006 223 S CA 1.157 59.342 58.200 -0.025 0.000 0.957 223 S CB -0.057 63.135 63.200 -0.014 0.000 0.773 223 S HN 0.138 nan 8.310 nan 0.000 0.507 224 S N 0.903 116.570 115.700 -0.054 0.000 2.461 224 S HA 0.182 4.652 4.470 0.001 0.000 0.228 224 S C 0.640 175.193 174.600 -0.079 0.000 1.005 224 S CA 0.162 58.320 58.200 -0.070 0.000 0.942 224 S CB -0.304 62.833 63.200 -0.106 0.000 0.776 224 S HN 0.424 nan 8.310 nan 0.000 0.514 225 V N 3.239 123.106 119.914 -0.079 0.000 2.599 225 V HA 0.026 4.147 4.120 0.001 0.000 0.300 225 V C 0.280 176.344 176.094 -0.050 0.000 1.034 225 V CA -0.159 62.097 62.300 -0.074 0.000 1.115 225 V CB 0.733 32.518 31.823 -0.065 0.000 0.934 225 V HN 0.114 nan 8.190 nan 0.000 0.485 226 V N 8.615 128.502 119.914 -0.046 0.000 2.439 226 V HA 0.150 4.270 4.120 0.001 0.000 0.271 226 V C -1.943 174.136 176.094 -0.025 0.000 1.040 226 V CA -1.400 60.881 62.300 -0.032 0.000 1.002 226 V CB 0.607 32.413 31.823 -0.028 0.000 1.000 226 V HN 0.799 nan 8.190 nan 0.000 0.477 227 P HA 0.218 nan 4.420 nan 0.000 0.265 227 P C 1.079 178.371 177.300 -0.012 0.000 1.193 227 P CA 1.270 64.361 63.100 -0.015 0.000 0.765 227 P CB 0.703 32.396 31.700 -0.012 0.000 0.823 228 G N 2.430 111.224 108.800 -0.010 0.000 2.253 228 G HA2 -0.338 3.623 3.960 0.001 0.000 0.251 228 G HA3 -0.338 3.623 3.960 0.001 0.000 0.251 228 G C 1.361 176.258 174.900 -0.006 0.000 0.998 228 G CA 0.642 45.737 45.100 -0.008 0.000 0.621 228 G HN 0.628 nan 8.290 nan 0.000 0.524 229 S N 0.394 116.089 115.700 -0.009 0.000 2.447 229 S HA 0.505 4.976 4.470 0.001 0.000 0.233 229 S C 1.436 176.033 174.600 -0.004 0.000 1.006 229 S CA 1.479 59.675 58.200 -0.006 0.000 0.957 229 S CB -0.085 63.107 63.200 -0.012 0.000 0.773 229 S HN 1.986 nan 8.310 nan 0.000 0.507 230 A N 1.251 124.064 122.820 -0.011 0.000 2.362 230 A HA 0.779 5.100 4.320 0.001 0.000 0.276 230 A C 0.262 177.846 177.584 0.000 0.000 1.153 230 A CA 0.061 52.090 52.037 -0.013 0.000 0.813 230 A CB 0.011 18.997 19.000 -0.023 0.000 1.081 230 A HN 1.358 nan 8.150 nan 0.000 0.507 231 A N 3.705 126.530 122.820 0.009 0.000 2.567 231 A HA 0.767 5.087 4.320 0.001 0.000 0.291 231 A C -3.333 174.275 177.584 0.040 0.000 1.048 231 A CA -1.197 50.852 52.037 0.020 0.000 0.661 231 A CB 0.639 19.649 19.000 0.016 0.000 1.288 231 A HN 0.529 nan 8.150 nan 0.000 0.424 232 P HA 0.417 nan 4.420 nan 0.000 0.275 232 P C -0.905 176.412 177.300 0.028 0.000 1.228 232 P CA 0.053 63.194 63.100 0.068 0.000 0.786 232 P CB 0.222 31.983 31.700 0.100 0.000 0.927 233 F N 2.766 122.651 119.950 -0.109 0.000 2.350 233 F HA 0.230 4.758 4.527 0.001 0.000 0.365 233 F C 0.155 175.686 175.800 -0.448 0.000 1.122 233 F CA -1.128 56.763 58.000 -0.183 0.000 1.139 233 F CB 0.060 39.038 39.000 -0.037 0.000 1.220 233 F HN 0.135 nan 8.300 nan 0.000 0.499 234 D N 6.706 126.421 120.400 -1.142 0.000 2.470 234 D HA -0.018 4.623 4.640 0.001 0.000 0.226 234 D C 0.969 176.425 176.300 -1.408 0.000 1.196 234 D CA -0.293 52.750 54.000 -1.596 0.000 0.979 234 D CB -0.259 39.846 40.800 -1.159 0.000 1.059 234 D HN 0.460 nan 8.370 nan 0.000 0.515 235 F N 1.922 121.209 119.950 -1.105 0.000 2.407 235 F HA -0.022 4.506 4.527 0.001 0.000 0.299 235 F C 2.079 177.533 175.800 -0.577 0.000 1.097 235 F CA 0.280 57.658 58.000 -1.036 0.000 1.422 235 F CB -0.705 38.010 39.000 -0.476 0.000 1.067 235 F HN 0.327 nan 8.300 nan 0.000 0.539 236 Q N 1.394 120.868 119.800 -0.545 0.000 2.061 236 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 236 Q C 2.363 178.227 176.000 -0.226 0.000 0.984 236 Q CA 2.005 57.662 55.803 -0.242 0.000 0.846 236 Q CB -0.376 28.231 28.738 -0.218 0.000 0.902 236 Q HN 0.509 nan 8.270 nan 0.000 0.421 237 A N 0.675 123.286 122.820 -0.348 0.000 1.873 237 A HA -0.041 4.280 4.320 0.001 0.000 0.215 237 A C 2.331 179.761 177.584 -0.256 0.000 1.186 237 A CA 1.546 53.421 52.037 -0.271 0.000 0.616 237 A CB -1.121 17.695 19.000 -0.307 0.000 0.823 237 A HN 0.571 nan 8.150 nan 0.000 0.442 238 A N -1.310 121.234 122.820 -0.459 0.000 1.917 238 A HA -0.125 4.195 4.320 0.001 0.000 0.219 238 A C 1.771 179.306 177.584 -0.081 0.000 1.182 238 A CA 1.812 53.613 52.037 -0.393 0.000 0.633 238 A CB -0.681 17.817 19.000 -0.837 0.000 0.819 238 A HN 0.613 nan 8.150 nan 0.000 0.448 239 Y N -1.004 119.303 120.300 0.011 0.000 2.507 239 Y HA 0.414 4.965 4.550 0.001 0.000 0.254 239 Y C 1.635 177.566 175.900 0.052 0.000 1.171 239 Y CA -0.823 57.328 58.100 0.085 0.000 1.238 239 Y CB -0.718 37.831 38.460 0.149 0.000 1.148 239 Y HN 0.416 nan 8.280 nan 0.000 0.525 240 G N 1.358 110.228 108.800 0.117 0.000 2.323 240 G HA2 -0.282 3.678 3.960 0.001 0.000 0.292 240 G HA3 -0.282 3.678 3.960 0.001 0.000 0.292 240 G C -0.088 174.855 174.900 0.071 0.000 1.040 240 G CA 0.107 45.249 45.100 0.070 0.000 0.942 240 G HN 0.303 nan 8.290 nan 0.000 0.506 241 L N 0.489 121.743 121.223 0.052 0.000 2.399 241 L HA 0.547 4.888 4.340 0.001 0.000 0.266 241 L C 1.476 178.358 176.870 0.020 0.000 1.114 241 L CA -0.333 54.529 54.840 0.036 0.000 0.804 241 L CB 1.252 43.317 42.059 0.010 0.000 1.146 241 L HN 0.461 nan 8.230 nan 0.000 0.451 242 S N -0.079 115.638 115.700 0.029 0.000 2.593 242 S HA -0.005 4.466 4.470 0.001 0.000 0.269 242 S C 0.840 175.452 174.600 0.020 0.000 1.334 242 S CA -0.519 57.695 58.200 0.023 0.000 1.015 242 S CB 0.871 64.090 63.200 0.032 0.000 0.912 242 S HN 0.777 nan 8.310 nan 0.000 0.541 243 N N 1.039 119.746 118.700 0.012 0.000 2.166 243 N HA -0.188 4.552 4.740 0.001 0.000 0.186 243 N C 1.277 176.806 175.510 0.032 0.000 1.019 243 N CA 1.621 54.678 53.050 0.011 0.000 0.856 243 N CB -0.165 38.322 38.487 -0.001 0.000 0.993 243 N HN 0.756 nan 8.380 nan 0.000 0.426 244 E N 0.447 120.667 120.200 0.034 0.000 2.077 244 E HA -0.187 4.164 4.350 0.001 0.000 0.193 244 E C 1.838 178.475 176.600 0.062 0.000 0.989 244 E CA 1.240 57.667 56.400 0.044 0.000 0.800 244 E CB -0.203 29.520 29.700 0.038 0.000 0.746 244 E HN 0.307 nan 8.360 nan 0.000 0.452 245 M N 0.652 120.288 119.600 0.061 0.000 2.132 245 M HA -0.029 4.451 4.480 0.001 0.000 0.263 245 M C 2.030 178.386 176.300 0.094 0.000 1.065 245 M CA 1.709 57.050 55.300 0.067 0.000 1.122 245 M CB -0.520 32.108 32.600 0.046 0.000 1.365 245 M HN 0.109 nan 8.290 nan 0.000 0.411 246 A N 0.199 123.089 122.820 0.118 0.000 1.873 246 A HA -0.193 4.127 4.320 0.001 0.000 0.218 246 A C 2.170 179.934 177.584 0.300 0.000 1.193 246 A CA 2.206 54.402 52.037 0.266 0.000 0.629 246 A CB -1.329 17.742 19.000 0.119 0.000 0.826 246 A HN 0.593 nan 8.150 nan 0.000 0.447 247 L N -1.027 120.292 121.223 0.161 0.000 2.217 247 L HA -0.099 4.241 4.340 0.001 0.000 0.211 247 L C 2.923 179.878 176.870 0.142 0.000 1.107 247 L CA 0.708 55.633 54.840 0.141 0.000 0.783 247 L CB -0.480 41.625 42.059 0.077 0.000 0.919 247 L HN 0.441 nan 8.230 nan 0.000 0.442 248 A N 0.253 123.148 122.820 0.126 0.000 2.015 248 A HA -0.096 4.225 4.320 0.001 0.000 0.219 248 A C 2.186 179.841 177.584 0.119 0.000 1.163 248 A CA 1.149 53.250 52.037 0.106 0.000 0.646 248 A CB -0.414 18.641 19.000 0.092 0.000 0.806 248 A HN 0.341 nan 8.150 nan 0.000 0.448 249 I N -1.864 118.798 120.570 0.154 0.000 2.162 249 I HA -0.017 4.153 4.170 0.001 0.000 0.238 249 I C 1.198 177.412 176.117 0.161 0.000 1.076 249 I CA 1.220 62.598 61.300 0.129 0.000 1.353 249 I CB -0.002 38.013 38.000 0.025 0.000 1.063 249 I HN 0.322 nan 8.210 nan 0.000 0.408 250 S N -0.661 115.222 115.700 0.306 0.000 2.587 250 S HA 0.138 4.608 4.470 0.001 0.000 0.269 250 S C -0.811 173.975 174.600 0.310 0.000 1.154 250 S CA -0.616 57.766 58.200 0.303 0.000 0.824 250 S CB 1.233 64.656 63.200 0.371 0.000 1.118 250 S HN 0.382 nan 8.310 nan 0.000 0.462 251 D N 0.546 121.085 120.400 0.232 0.000 2.340 251 D HA 0.102 4.743 4.640 0.001 0.000 0.220 251 D C 0.269 176.541 176.300 -0.045 0.000 1.039 251 D CA 0.608 54.663 54.000 0.092 0.000 0.866 251 D CB -0.234 40.602 40.800 0.059 0.000 0.913 251 D HN 0.521 nan 8.370 nan 0.000 0.523 252 H N -0.675 118.480 119.070 0.142 0.000 2.679 252 H HA 0.258 4.814 4.556 0.001 0.000 0.367 252 H C -0.604 174.903 175.328 0.298 0.000 1.162 252 H CA -0.734 55.385 56.048 0.119 0.000 1.181 252 H CB 1.266 31.167 29.762 0.231 0.000 1.693 252 H HN -0.105 nan 8.280 nan 0.000 0.538 253 Y N 0.587 121.111 120.300 0.374 0.000 2.307 253 Y HA 0.196 4.747 4.550 0.001 0.000 0.324 253 Y C -1.918 174.135 175.900 0.255 0.000 1.238 253 Y CA -2.927 55.338 58.100 0.274 0.000 1.280 253 Y CB -0.172 38.289 38.460 0.002 0.000 1.248 253 Y HN 0.393 nan 8.280 nan 0.000 0.508 254 P HA 0.046 nan 4.420 nan 0.000 0.267 254 P C -0.918 176.450 177.300 0.113 0.000 1.200 254 P CA -0.107 62.985 63.100 -0.013 0.000 0.772 254 P CB 0.426 31.992 31.700 -0.224 0.000 0.855 255 V N -0.031 119.911 119.914 0.046 0.000 2.483 255 V HA 0.687 4.807 4.120 0.001 0.000 0.295 255 V C -0.147 175.892 176.094 -0.091 0.000 1.035 255 V CA -0.807 61.500 62.300 0.012 0.000 0.896 255 V CB 1.380 33.206 31.823 0.005 0.000 0.986 255 V HN 0.665 nan 8.190 nan 0.000 0.447 256 E N 3.274 123.434 120.200 -0.066 0.000 2.359 256 E HA 0.883 5.234 4.350 0.001 0.000 0.266 256 E C -1.629 174.934 176.600 -0.062 0.000 0.920 256 E CA -1.107 55.223 56.400 -0.117 0.000 0.788 256 E CB 2.782 32.461 29.700 -0.035 0.000 1.279 256 E HN 0.725 nan 8.360 nan 0.000 0.438 257 V N 0.446 120.321 119.914 -0.066 0.000 3.147 257 V HA 0.466 4.587 4.120 0.001 0.000 0.299 257 V C -1.575 174.494 176.094 -0.041 0.000 1.302 257 V CA -0.297 61.972 62.300 -0.052 0.000 1.015 257 V CB 2.684 34.461 31.823 -0.078 0.000 1.086 257 V HN 0.921 nan 8.190 nan 0.000 0.437 258 T N 6.491 121.023 114.554 -0.037 0.000 2.807 258 T HA 0.653 5.003 4.350 0.001 0.000 0.279 258 T C -0.603 174.057 174.700 -0.066 0.000 0.993 258 T CA -0.315 61.764 62.100 -0.036 0.000 0.970 258 T CB 1.142 69.999 68.868 -0.018 0.000 0.950 258 T HN 0.563 nan 8.240 nan 0.000 0.441 259 L N 1.994 123.167 121.223 -0.084 0.000 2.322 259 L HA 0.641 4.981 4.340 0.001 0.000 0.279 259 L C 0.783 177.612 176.870 -0.068 0.000 1.036 259 L CA -0.800 53.979 54.840 -0.101 0.000 0.807 259 L CB 1.525 43.485 42.059 -0.166 0.000 1.226 259 L HN 0.537 nan 8.230 nan 0.000 0.433 260 T N 0.000 114.518 114.554 -0.061 0.000 3.816 260 T HA 0.000 4.351 4.350 0.001 0.000 0.228 260 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 260 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658