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 1po2_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMHTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.657 176.600 0.095 0.000 1.382 5 E CA 0.000 56.486 56.400 0.143 0.000 0.976 5 E CB 0.000 29.880 29.700 0.299 0.000 0.812 6 A N 2.323 125.184 122.820 0.068 0.000 1.915 6 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 6 A C 1.576 179.175 177.584 0.026 0.000 1.198 6 A CA 1.975 54.036 52.037 0.040 0.000 0.647 6 A CB -1.255 17.767 19.000 0.035 0.000 0.825 6 A HN 1.245 nan 8.150 nan 0.000 0.456 7 C N -2.254 117.071 119.300 0.042 0.000 2.874 7 C HA 0.635 5.095 4.460 -0.000 0.000 0.523 7 C C 1.593 176.506 174.990 -0.129 0.000 1.234 7 C CA -0.489 58.519 59.018 -0.016 0.000 1.485 7 C CB -1.321 26.426 27.740 0.011 0.000 1.916 7 C HN 1.813 nan 8.230 nan 0.000 0.630 8 G N 0.373 109.110 108.800 -0.107 0.000 2.212 8 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.266 8 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.266 8 G C -0.152 174.628 174.900 -0.201 0.000 0.978 8 G CA 0.465 45.461 45.100 -0.173 0.000 0.632 8 G HN 0.744 nan 8.290 nan 0.000 0.537 9 Y N 1.340 121.637 120.300 -0.006 0.000 2.497 9 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 9 Y C 0.949 176.846 175.900 -0.005 0.000 1.199 9 Y CA 0.651 58.747 58.100 -0.006 0.000 1.425 9 Y CB 1.319 39.775 38.460 -0.007 0.000 1.291 9 Y HN 0.312 nan 8.280 nan 0.000 0.562 10 S N 0.708 116.496 115.700 0.147 0.000 2.569 10 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 10 S C 0.183 174.822 174.600 0.065 0.000 1.111 10 S CA -0.857 57.390 58.200 0.079 0.000 0.887 10 S CB 1.441 64.663 63.200 0.037 0.000 1.095 10 S HN 0.692 nan 8.310 nan 0.000 0.476 11 D N 1.376 121.803 120.400 0.044 0.000 2.310 11 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 11 D C 1.558 177.875 176.300 0.029 0.000 0.965 11 D CA 0.794 54.814 54.000 0.034 0.000 0.879 11 D CB 0.159 40.974 40.800 0.026 0.000 0.921 11 D HN 0.527 nan 8.370 nan 0.000 0.510 12 R N -0.671 119.844 120.500 0.026 0.000 2.223 12 R HA 0.126 4.466 4.340 -0.000 0.000 0.198 12 R C 0.323 176.635 176.300 0.020 0.000 0.984 12 R CA 0.171 56.282 56.100 0.019 0.000 1.018 12 R CB 0.916 31.224 30.300 0.012 0.000 0.945 12 R HN -0.087 nan 8.270 nan 0.000 0.479 13 V N 2.989 122.919 119.914 0.026 0.000 2.313 13 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 13 V C -0.437 175.678 176.094 0.035 0.000 1.017 13 V CA -0.417 61.898 62.300 0.024 0.000 0.823 13 V CB 1.205 33.038 31.823 0.018 0.000 1.010 13 V HN 0.117 nan 8.190 nan 0.000 0.443 14 L N 4.185 125.419 121.223 0.019 0.000 2.341 14 L HA 0.689 5.029 4.340 -0.000 0.000 0.267 14 L C -0.431 176.430 176.870 -0.015 0.000 1.009 14 L CA -0.590 54.258 54.840 0.013 0.000 0.819 14 L CB 2.311 44.374 42.059 0.008 0.000 1.323 14 L HN 0.552 nan 8.230 nan 0.000 0.425 15 Q N 2.645 122.440 119.800 -0.008 0.000 2.310 15 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 15 Q C -1.867 174.123 176.000 -0.017 0.000 1.025 15 Q CA -0.576 55.211 55.803 -0.028 0.000 0.772 15 Q CB 2.031 30.767 28.738 -0.004 0.000 1.253 15 Q HN 0.573 nan 8.270 nan 0.000 0.450 16 L N 2.936 124.133 121.223 -0.044 0.000 2.322 16 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 16 L C -0.597 176.346 176.870 0.122 0.000 1.014 16 L CA -0.660 54.208 54.840 0.046 0.000 0.815 16 L CB 2.125 44.217 42.059 0.054 0.000 1.247 16 L HN 0.594 nan 8.230 nan 0.000 0.421 17 T N 4.455 119.095 114.554 0.143 0.000 2.841 17 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 17 T C -0.508 174.252 174.700 0.099 0.000 0.991 17 T CA -0.395 61.788 62.100 0.139 0.000 0.966 17 T CB 1.523 70.428 68.868 0.063 0.000 0.962 17 T HN 0.308 nan 8.240 nan 0.000 0.438 18 L N 2.706 123.970 121.223 0.069 0.000 2.438 18 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 18 L C 1.048 177.868 176.870 -0.085 0.000 0.972 18 L CA -0.429 54.349 54.840 -0.103 0.000 0.831 18 L CB 1.589 43.398 42.059 -0.418 0.000 1.273 18 L HN 0.948 nan 8.230 nan 0.000 0.405 19 G N 3.355 112.120 108.800 -0.060 0.000 2.622 19 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.307 19 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.307 19 G C 0.467 175.357 174.900 -0.017 0.000 1.226 19 G CA 0.720 45.795 45.100 -0.042 0.000 0.997 19 G HN 0.928 nan 8.290 nan 0.000 0.551 20 N N 1.066 119.755 118.700 -0.018 0.000 2.276 20 N HA 0.306 5.046 4.740 -0.000 0.000 0.212 20 N C 0.415 175.932 175.510 0.012 0.000 1.127 20 N CA 0.946 53.995 53.050 -0.002 0.000 0.834 20 N CB 0.190 38.675 38.487 -0.004 0.000 1.014 20 N HN 1.190 nan 8.380 nan 0.000 0.491 21 S N -1.291 114.432 115.700 0.038 0.000 2.473 21 S HA 0.632 5.102 4.470 -0.000 0.000 0.307 21 S C -0.534 174.160 174.600 0.156 0.000 1.094 21 S CA -0.581 57.680 58.200 0.101 0.000 1.070 21 S CB 1.840 65.150 63.200 0.183 0.000 1.019 21 S HN 0.033 nan 8.310 nan 0.000 0.480 22 T N 3.399 117.988 114.554 0.057 0.000 2.824 22 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 22 T C -0.537 174.085 174.700 -0.130 0.000 0.993 22 T CA -0.467 61.635 62.100 0.002 0.000 0.967 22 T CB 0.626 69.490 68.868 -0.006 0.000 0.960 22 T HN 0.664 nan 8.240 nan 0.000 0.441 23 I N 3.446 123.868 120.570 -0.246 0.000 2.404 23 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 23 I C 0.620 176.597 176.117 -0.233 0.000 0.992 23 I CA -0.723 60.363 61.300 -0.358 0.000 1.149 23 I CB 1.905 39.468 38.000 -0.729 0.000 1.315 23 I HN 0.637 nan 8.210 nan 0.000 0.446 24 T N 1.124 115.581 114.554 -0.161 0.000 2.855 24 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 24 T C -0.403 174.252 174.700 -0.075 0.000 1.007 24 T CA -0.690 61.351 62.100 -0.099 0.000 1.009 24 T CB 1.955 70.788 68.868 -0.059 0.000 0.983 24 T HN 0.574 nan 8.240 nan 0.000 0.455 25 T N 1.599 116.127 114.554 -0.044 0.000 2.971 25 T HA 0.342 4.692 4.350 -0.000 0.000 0.304 25 T C 0.203 174.902 174.700 -0.002 0.000 1.038 25 T CA -0.598 61.499 62.100 -0.004 0.000 1.007 25 T CB 1.808 70.706 68.868 0.048 0.000 1.055 25 T HN 0.723 nan 8.240 nan 0.000 0.451 26 Q N 2.219 122.017 119.800 -0.004 0.000 2.356 26 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 26 Q C -0.023 175.975 176.000 -0.002 0.000 0.901 26 Q CA 0.366 56.166 55.803 -0.005 0.000 0.938 26 Q CB 0.774 29.505 28.738 -0.012 0.000 1.081 26 Q HN 0.680 nan 8.270 nan 0.000 0.517 27 E N 0.612 120.812 120.200 0.000 0.000 3.935 27 E HA 0.368 4.718 4.350 -0.000 0.000 0.226 27 E C -1.228 175.373 176.600 0.002 0.000 1.220 27 E CA -0.328 56.072 56.400 -0.001 0.000 1.226 27 E CB 1.289 30.983 29.700 -0.009 0.000 1.237 27 E HN 0.131 nan 8.360 nan 0.000 0.417 28 A N 0.745 123.572 122.820 0.011 0.000 2.264 28 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 28 A C 0.209 177.798 177.584 0.008 0.000 1.100 28 A CA -0.385 51.660 52.037 0.015 0.000 0.839 28 A CB 0.970 19.990 19.000 0.033 0.000 1.121 28 A HN 0.371 nan 8.150 nan 0.000 0.496 29 A N 2.152 124.973 122.820 0.003 0.000 3.215 29 A HA 0.546 4.866 4.320 -0.000 0.000 0.320 29 A C 0.450 178.035 177.584 0.002 0.000 1.084 29 A CA -0.276 51.762 52.037 0.002 0.000 0.969 29 A CB -0.872 18.127 19.000 -0.002 0.000 1.064 29 A HN 1.103 nan 8.150 nan 0.000 0.513 30 N N -0.361 118.345 118.700 0.011 0.000 4.875 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.299 30 N C -0.370 175.148 175.510 0.013 0.000 0.905 30 N CA 1.358 54.417 53.050 0.015 0.000 1.035 30 N CB -0.701 37.792 38.487 0.009 0.000 0.829 30 N HN 0.593 nan 8.380 nan 0.000 0.545 31 S N -0.514 115.196 115.700 0.016 0.000 2.549 31 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 31 S C -0.723 173.870 174.600 -0.011 0.000 1.109 31 S CA -0.733 57.474 58.200 0.011 0.000 0.905 31 S CB 2.554 65.783 63.200 0.049 0.000 1.081 31 S HN 0.464 nan 8.310 nan 0.000 0.477 32 V N 2.308 122.189 119.914 -0.055 0.000 2.427 32 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 32 V C -0.569 175.467 176.094 -0.096 0.000 1.034 32 V CA -0.546 61.703 62.300 -0.084 0.000 0.893 32 V CB 1.667 33.402 31.823 -0.147 0.000 0.982 32 V HN 0.725 nan 8.190 nan 0.000 0.452 33 V N 4.774 124.654 119.914 -0.057 0.000 2.328 33 V HA 0.511 4.631 4.120 -0.000 0.000 0.278 33 V C 0.665 176.706 176.094 -0.087 0.000 1.021 33 V CA -0.806 61.444 62.300 -0.082 0.000 0.838 33 V CB 1.340 33.203 31.823 0.068 0.000 0.999 33 V HN 0.991 nan 8.190 nan 0.000 0.447 34 A N 4.538 127.258 122.820 -0.167 0.000 2.561 34 A HA 0.335 4.655 4.320 -0.000 0.000 0.251 34 A C 0.398 177.967 177.584 -0.025 0.000 1.062 34 A CA 0.295 52.204 52.037 -0.213 0.000 0.761 34 A CB -0.864 17.987 19.000 -0.248 0.000 0.986 34 A HN 1.099 nan 8.150 nan 0.000 0.510 35 Y N 0.460 120.832 120.300 0.119 0.000 4.324 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 35 Y C 1.702 177.658 175.900 0.093 0.000 1.113 35 Y CA 1.422 59.591 58.100 0.115 0.000 1.887 35 Y CB -1.827 36.715 38.460 0.137 0.000 1.602 35 Y HN 2.127 nan 8.280 nan 0.000 0.654 36 G N -0.675 108.229 108.800 0.174 0.000 2.166 36 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 36 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 36 G C 0.257 175.263 174.900 0.178 0.000 0.986 36 G CA 0.281 45.472 45.100 0.153 0.000 0.683 36 G HN 0.333 nan 8.290 nan 0.000 0.527 37 R N -0.351 120.263 120.500 0.189 0.000 2.265 37 R HA 0.235 4.575 4.340 -0.000 0.000 0.328 37 R C 0.035 176.429 176.300 0.156 0.000 0.969 37 R CA -0.867 55.346 56.100 0.189 0.000 0.832 37 R CB 0.782 31.198 30.300 0.194 0.000 1.139 37 R HN 0.351 nan 8.270 nan 0.000 0.457 38 W N 5.658 126.986 121.300 0.046 0.000 2.190 38 W HA 0.178 4.838 4.660 0.000 0.000 0.330 38 W C -2.020 174.506 176.519 0.012 0.000 1.299 38 W CA -1.606 55.749 57.345 0.017 0.000 1.215 38 W CB 0.829 30.291 29.460 0.004 0.000 1.147 38 W HN 0.320 nan 8.180 nan 0.000 0.563 39 P HA -0.054 nan 4.420 nan 0.000 0.265 39 P C -1.165 176.167 177.300 0.053 0.000 1.187 39 P CA 0.834 63.874 63.100 -0.100 0.000 0.766 39 P CB 0.537 32.081 31.700 -0.260 0.000 0.820 40 E N 0.744 120.936 120.200 -0.014 0.000 2.408 40 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 40 E C -1.083 175.457 176.600 -0.099 0.000 0.935 40 E CA -0.990 55.415 56.400 0.008 0.000 0.775 40 E CB 0.705 30.462 29.700 0.094 0.000 1.277 40 E HN 0.207 nan 8.360 nan 0.000 0.455 41 Y N 0.625 120.920 120.300 -0.008 0.000 2.357 41 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 41 Y C 0.518 176.394 175.900 -0.041 0.000 1.260 41 Y CA -0.595 57.475 58.100 -0.049 0.000 1.425 41 Y CB 0.541 38.974 38.460 -0.044 0.000 1.326 41 Y HN 0.453 nan 8.280 nan 0.000 0.580 42 L N 4.168 125.451 121.223 0.100 0.000 2.562 42 L HA 0.088 4.428 4.340 -0.000 0.000 0.271 42 L C 0.005 176.909 176.870 0.056 0.000 1.167 42 L CA 0.091 54.958 54.840 0.046 0.000 0.917 42 L CB -0.273 41.782 42.059 -0.007 0.000 1.187 42 L HN 0.517 nan 8.230 nan 0.000 0.482 43 R N 3.799 124.330 120.500 0.052 0.000 2.623 43 R HA 0.007 4.347 4.340 -0.000 0.000 0.271 43 R C 0.826 177.142 176.300 0.026 0.000 1.043 43 R CA -0.317 55.807 56.100 0.040 0.000 1.083 43 R CB 0.347 30.672 30.300 0.040 0.000 0.974 43 R HN 0.632 nan 8.270 nan 0.000 0.436 44 D N 0.819 121.230 120.400 0.019 0.000 2.190 44 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 44 D C 1.640 177.950 176.300 0.016 0.000 0.992 44 D CA 2.018 56.026 54.000 0.014 0.000 0.854 44 D CB -0.119 40.687 40.800 0.010 0.000 0.936 44 D HN 0.557 nan 8.370 nan 0.000 0.462 45 S N -0.017 115.694 115.700 0.018 0.000 2.453 45 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 45 S C 1.561 176.173 174.600 0.021 0.000 1.005 45 S CA 0.587 58.798 58.200 0.018 0.000 0.949 45 S CB -0.111 63.100 63.200 0.019 0.000 0.774 45 S HN 0.308 nan 8.310 nan 0.000 0.510 46 E N 0.977 121.191 120.200 0.024 0.000 2.498 46 E HA 0.431 4.781 4.350 -0.000 0.000 0.203 46 E C 0.560 177.174 176.600 0.024 0.000 1.013 46 E CA -0.058 56.358 56.400 0.027 0.000 0.927 46 E CB 0.532 30.252 29.700 0.034 0.000 1.012 46 E HN 0.606 nan 8.360 nan 0.000 0.482 47 A N 1.412 124.244 122.820 0.020 0.000 2.466 47 A HA 0.015 4.335 4.320 -0.000 0.000 0.238 47 A C 0.666 178.260 177.584 0.017 0.000 1.074 47 A CA 0.357 52.403 52.037 0.015 0.000 0.774 47 A CB 0.329 19.337 19.000 0.013 0.000 1.015 47 A HN 0.272 nan 8.150 nan 0.000 0.498 48 N N -0.177 118.532 118.700 0.016 0.000 2.765 48 N HA 0.104 4.844 4.740 -0.000 0.000 0.256 48 N C -2.054 173.474 175.510 0.029 0.000 0.985 48 N CA -0.140 52.923 53.050 0.023 0.000 0.980 48 N CB 0.145 38.647 38.487 0.024 0.000 1.701 48 N HN 0.527 nan 8.380 nan 0.000 0.683 49 P HA 0.062 nan 4.420 nan 0.000 0.267 49 P C 0.985 178.310 177.300 0.042 0.000 1.209 49 P CA 0.086 63.215 63.100 0.047 0.000 0.763 49 P CB 1.217 32.946 31.700 0.048 0.000 0.816 50 V N -0.227 119.714 119.914 0.046 0.000 3.217 50 V HA -0.035 4.085 4.120 -0.000 0.000 0.264 50 V C 0.722 176.840 176.094 0.039 0.000 1.135 50 V CA 0.466 62.789 62.300 0.037 0.000 1.142 50 V CB -1.144 30.700 31.823 0.035 0.000 0.754 50 V HN 0.553 nan 8.190 nan 0.000 0.484 51 D N 0.543 120.974 120.400 0.052 0.000 2.399 51 D HA -0.011 4.629 4.640 -0.000 0.000 0.241 51 D C 0.141 176.471 176.300 0.050 0.000 1.133 51 D CA -0.382 53.651 54.000 0.056 0.000 0.890 51 D CB 0.744 41.591 40.800 0.079 0.000 1.201 51 D HN 0.209 nan 8.370 nan 0.000 0.432 52 Q N 1.697 121.523 119.800 0.044 0.000 2.264 52 Q HA 0.082 4.422 4.340 -0.000 0.000 0.296 52 Q C -2.049 173.981 176.000 0.050 0.000 1.103 52 Q CA -0.828 54.997 55.803 0.036 0.000 0.967 52 Q CB 0.329 29.086 28.738 0.031 0.000 1.090 52 Q HN 0.400 nan 8.270 nan 0.000 0.379 53 P HA 0.119 nan 4.420 nan 0.000 0.272 53 P C -0.789 176.545 177.300 0.056 0.000 1.223 53 P CA -0.193 62.929 63.100 0.037 0.000 0.784 53 P CB 0.554 32.257 31.700 0.004 0.000 0.923 54 T N 1.912 116.512 114.554 0.075 0.000 2.771 54 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 54 T C -0.118 174.674 174.700 0.154 0.000 0.954 54 T CA -0.380 61.789 62.100 0.116 0.000 1.045 54 T CB 0.248 69.205 68.868 0.148 0.000 0.917 54 T HN 0.324 nan 8.240 nan 0.000 0.484 55 E N 3.746 124.027 120.200 0.135 0.000 2.331 55 E HA 0.204 4.554 4.350 -0.000 0.000 0.243 55 E C -1.769 174.938 176.600 0.179 0.000 0.925 55 E CA -1.894 54.611 56.400 0.175 0.000 0.760 55 E CB 1.328 31.081 29.700 0.088 0.000 1.254 55 E HN 0.372 nan 8.360 nan 0.000 0.419 56 P HA -0.106 nan 4.420 nan 0.000 0.230 56 P C 0.349 177.740 177.300 0.152 0.000 1.158 56 P CA 0.605 63.814 63.100 0.183 0.000 0.769 56 P CB 0.266 32.098 31.700 0.219 0.000 0.807 57 D N -0.139 120.360 120.400 0.166 0.000 3.793 57 D HA -0.285 4.355 4.640 -0.000 0.000 0.154 57 D C 1.351 177.706 176.300 0.091 0.000 0.841 57 D CA 2.958 57.036 54.000 0.130 0.000 0.960 57 D CB -0.987 39.871 40.800 0.096 0.000 0.443 57 D HN -0.018 nan 8.370 nan 0.000 0.401 58 V N -2.152 117.797 119.914 0.057 0.000 2.688 58 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 58 V C 2.278 178.396 176.094 0.040 0.000 1.084 58 V CA 2.871 65.189 62.300 0.029 0.000 1.103 58 V CB -1.496 30.338 31.823 0.017 0.000 0.688 58 V HN 0.654 nan 8.190 nan 0.000 0.480 59 A N 0.063 122.929 122.820 0.076 0.000 2.014 59 A HA 0.361 4.681 4.320 -0.000 0.000 0.218 59 A C 2.332 180.023 177.584 0.178 0.000 1.163 59 A CA 1.915 54.014 52.037 0.104 0.000 0.652 59 A CB -0.511 18.551 19.000 0.103 0.000 0.808 59 A HN 0.929 nan 8.150 nan 0.000 0.449 60 A N -1.818 121.130 122.820 0.214 0.000 1.984 60 A HA 0.201 4.521 4.320 -0.000 0.000 0.203 60 A C 1.062 178.791 177.584 0.243 0.000 1.292 60 A CA 0.654 52.906 52.037 0.357 0.000 0.782 60 A CB -0.388 18.891 19.000 0.465 0.000 0.924 60 A HN 0.452 nan 8.150 nan 0.000 0.475 61 C N 2.702 122.060 119.300 0.097 0.000 2.756 61 C HA 0.548 5.008 4.460 -0.000 0.000 0.504 61 C C 0.801 175.683 174.990 -0.180 0.000 1.028 61 C CA -0.520 58.468 59.018 -0.051 0.000 1.167 61 C CB -2.599 25.115 27.740 -0.044 0.000 1.444 61 C HN 0.577 nan 8.230 nan 0.000 0.577 62 R N -0.621 119.708 120.500 -0.285 0.000 2.781 62 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 62 R C -1.474 174.467 176.300 -0.598 0.000 1.025 62 R CA -0.836 55.003 56.100 -0.436 0.000 0.914 62 R CB 0.666 30.758 30.300 -0.347 0.000 1.236 62 R HN 0.065 nan 8.270 nan 0.000 0.465 63 F N 1.682 121.435 119.950 -0.328 0.000 2.438 63 F HA 0.304 4.831 4.527 -0.000 0.000 0.360 63 F C -0.487 175.098 175.800 -0.357 0.000 1.118 63 F CA -0.133 57.702 58.000 -0.274 0.000 1.164 63 F CB 0.382 39.284 39.000 -0.163 0.000 1.131 63 F HN 0.282 nan 8.300 nan 0.000 0.527 64 Y N 1.415 121.792 120.300 0.129 0.000 2.350 64 Y HA 0.308 4.858 4.550 -0.000 0.000 0.340 64 Y C 0.660 176.581 175.900 0.035 0.000 1.006 64 Y CA -0.811 57.329 58.100 0.066 0.000 1.166 64 Y CB 0.860 39.337 38.460 0.029 0.000 1.168 64 Y HN 0.388 nan 8.280 nan 0.000 0.502 65 T N 5.771 120.417 114.554 0.154 0.000 2.728 65 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 65 T C 0.318 175.039 174.700 0.036 0.000 0.940 65 T CA -0.623 61.508 62.100 0.052 0.000 1.013 65 T CB -0.022 68.856 68.868 0.017 0.000 0.912 65 T HN 0.371 nan 8.240 nan 0.000 0.484 66 L N 1.941 123.146 121.223 -0.031 0.000 2.479 66 L HA 0.364 4.704 4.340 -0.000 0.000 0.249 66 L C 0.656 177.516 176.870 -0.017 0.000 1.178 66 L CA -1.153 53.668 54.840 -0.032 0.000 0.811 66 L CB 0.292 42.281 42.059 -0.117 0.000 1.187 66 L HN 0.471 nan 8.230 nan 0.000 0.480 67 D N 0.749 121.166 120.400 0.028 0.000 2.493 67 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 67 D C -0.037 176.276 176.300 0.021 0.000 1.142 67 D CA 0.393 54.415 54.000 0.037 0.000 0.872 67 D CB 0.611 41.450 40.800 0.065 0.000 1.173 67 D HN 0.440 nan 8.370 nan 0.000 0.467 68 T N 1.659 116.213 114.554 -0.001 0.000 2.853 68 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 68 T C 0.737 175.438 174.700 0.001 0.000 0.978 68 T CA -0.623 61.462 62.100 -0.025 0.000 1.152 68 T CB 0.570 69.422 68.868 -0.026 0.000 0.914 68 T HN 0.223 nan 8.240 nan 0.000 0.539 69 V N 1.152 121.043 119.914 -0.039 0.000 3.234 69 V HA 0.832 4.952 4.120 -0.000 0.000 0.317 69 V C 0.195 176.290 176.094 0.002 0.000 1.081 69 V CA -0.930 61.362 62.300 -0.013 0.000 1.037 69 V CB 1.894 33.625 31.823 -0.153 0.000 1.148 69 V HN 0.724 nan 8.190 nan 0.000 0.453 70 S N 1.399 117.191 115.700 0.155 0.000 2.519 70 S HA 0.470 4.940 4.470 -0.000 0.000 0.309 70 S C -1.272 173.614 174.600 0.477 0.000 1.100 70 S CA -0.496 57.842 58.200 0.230 0.000 1.059 70 S CB 0.796 64.114 63.200 0.196 0.000 1.008 70 S HN 0.911 nan 8.310 nan 0.000 0.478 71 W N 5.795 127.225 121.300 0.216 0.000 2.338 71 W HA 0.575 5.235 4.660 -0.000 0.000 0.307 71 W C 0.075 176.739 176.519 0.241 0.000 1.167 71 W CA -0.648 56.912 57.345 0.359 0.000 1.208 71 W CB 0.644 30.262 29.460 0.263 0.000 1.228 71 W HN 0.745 nan 8.180 nan 0.000 0.499 72 T N 2.021 116.859 114.554 0.474 0.000 2.838 72 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 72 T C 0.696 175.491 174.700 0.158 0.000 1.113 72 T CA -0.799 61.407 62.100 0.177 0.000 1.008 72 T CB 1.976 70.948 68.868 0.173 0.000 1.259 72 T HN 0.419 nan 8.240 nan 0.000 0.520 73 K N -0.031 120.415 120.400 0.076 0.000 2.280 73 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 73 K C 1.354 178.024 176.600 0.118 0.000 1.047 73 K CA 1.229 57.571 56.287 0.092 0.000 0.942 73 K CB -0.058 32.474 32.500 0.052 0.000 0.739 73 K HN 0.572 nan 8.250 nan 0.000 0.457 74 E N 0.426 120.693 120.200 0.113 0.000 2.435 74 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 74 E C -0.158 176.488 176.600 0.078 0.000 1.029 74 E CA 0.106 56.559 56.400 0.087 0.000 0.865 74 E CB 0.343 30.084 29.700 0.068 0.000 0.833 74 E HN -0.025 nan 8.360 nan 0.000 0.510 75 S N 2.015 117.795 115.700 0.133 0.000 2.506 75 S HA 0.044 4.514 4.470 -0.000 0.000 0.291 75 S C 1.001 175.528 174.600 -0.122 0.000 1.230 75 S CA -0.201 58.000 58.200 0.001 0.000 1.107 75 S CB 0.443 63.751 63.200 0.179 0.000 0.942 75 S HN 0.150 nan 8.310 nan 0.000 0.502 76 R N 2.099 122.479 120.500 -0.199 0.000 2.200 76 R HA 0.235 4.575 4.340 -0.000 0.000 0.208 76 R C 1.234 177.399 176.300 -0.225 0.000 1.033 76 R CA 0.451 56.469 56.100 -0.136 0.000 1.000 76 R CB -0.613 29.670 30.300 -0.029 0.000 0.906 76 R HN 0.806 nan 8.270 nan 0.000 0.462 77 G N -0.720 107.761 108.800 -0.531 0.000 2.333 77 G HA2 0.142 4.102 3.960 -0.000 0.000 0.330 77 G HA3 0.142 4.102 3.960 -0.000 0.000 0.330 77 G C -1.716 172.998 174.900 -0.311 0.000 1.465 77 G CA -1.004 43.861 45.100 -0.392 0.000 0.996 77 G HN 0.037 nan 8.290 nan 0.000 0.655 78 W N 0.066 121.550 121.300 0.306 0.000 2.950 78 W HA 0.733 5.393 4.660 -0.000 0.000 0.340 78 W C -0.505 176.084 176.519 0.117 0.000 1.139 78 W CA -1.250 56.100 57.345 0.008 0.000 1.188 78 W CB 2.212 31.555 29.460 -0.196 0.000 1.426 78 W HN 0.869 nan 8.180 nan 0.000 0.531 79 W N 1.054 122.224 121.300 -0.218 0.000 3.033 79 W HA 0.664 5.324 4.660 -0.000 0.000 0.336 79 W C -1.772 174.492 176.519 -0.426 0.000 1.173 79 W CA -1.716 55.559 57.345 -0.117 0.000 1.185 79 W CB 1.089 30.441 29.460 -0.180 0.000 1.425 79 W HN 0.423 nan 8.180 nan 0.000 0.536 80 W N 1.706 123.194 121.300 0.313 0.000 3.031 80 W HA 0.400 5.060 4.660 -0.000 0.000 0.337 80 W C -0.549 176.118 176.519 0.246 0.000 1.187 80 W CA -0.997 56.445 57.345 0.162 0.000 1.166 80 W CB 2.665 32.140 29.460 0.026 0.000 1.437 80 W HN 0.031 nan 8.180 nan 0.000 0.551 81 K N 2.406 123.050 120.400 0.406 0.000 2.316 81 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 81 K C -0.815 175.869 176.600 0.139 0.000 0.934 81 K CA -0.981 55.461 56.287 0.257 0.000 0.802 81 K CB 2.322 34.967 32.500 0.241 0.000 1.171 81 K HN 0.387 nan 8.250 nan 0.000 0.426 82 L N 3.910 125.167 121.223 0.056 0.000 2.329 82 L HA 0.382 4.721 4.340 -0.000 0.000 0.279 82 L C -1.324 175.604 176.870 0.097 0.000 1.014 82 L CA -1.876 52.925 54.840 -0.065 0.000 0.814 82 L CB 2.174 43.933 42.059 -0.500 0.000 1.257 82 L HN 0.354 nan 8.230 nan 0.000 0.424 83 P HA -0.115 nan 4.420 nan 0.000 0.237 83 P C 0.738 178.158 177.300 0.199 0.000 1.178 83 P CA 0.630 63.891 63.100 0.267 0.000 0.766 83 P CB 0.390 32.387 31.700 0.495 0.000 0.876 84 D N 1.658 122.144 120.400 0.143 0.000 2.157 84 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 84 D C 2.036 178.419 176.300 0.138 0.000 1.004 84 D CA 2.069 56.148 54.000 0.132 0.000 0.854 84 D CB -0.612 40.256 40.800 0.113 0.000 0.936 84 D HN 0.084 nan 8.370 nan 0.000 0.446 85 A N -0.428 122.473 122.820 0.134 0.000 2.019 85 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 85 A C 2.167 179.796 177.584 0.075 0.000 1.164 85 A CA 0.948 53.066 52.037 0.136 0.000 0.644 85 A CB -0.481 18.596 19.000 0.129 0.000 0.805 85 A HN 0.424 nan 8.150 nan 0.000 0.449 86 L N -0.408 120.860 121.223 0.075 0.000 2.607 86 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 86 L C 2.334 179.326 176.870 0.203 0.000 1.123 86 L CA 0.346 55.226 54.840 0.066 0.000 0.890 86 L CB -0.270 41.765 42.059 -0.040 0.000 1.103 86 L HN 0.543 nan 8.230 nan 0.000 0.468 87 R N -0.254 120.360 120.500 0.191 0.000 2.159 87 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 87 R C 0.268 176.694 176.300 0.210 0.000 1.131 87 R CA 1.571 57.774 56.100 0.171 0.000 0.982 87 R CB -0.320 30.103 30.300 0.205 0.000 0.868 87 R HN 0.284 nan 8.270 nan 0.000 0.453 88 D N 0.242 120.730 120.400 0.147 0.000 2.424 88 D HA 0.128 4.768 4.640 -0.000 0.000 0.220 88 D C -0.124 176.195 176.300 0.031 0.000 1.150 88 D CA 0.056 54.122 54.000 0.111 0.000 0.831 88 D CB 0.438 41.295 40.800 0.095 0.000 0.981 88 D HN 0.149 nan 8.370 nan 0.000 0.500 89 M N 1.075 120.638 119.600 -0.062 0.000 2.151 89 M HA 0.259 4.739 4.480 -0.000 0.000 0.349 89 M C 1.367 177.504 176.300 -0.271 0.000 1.284 89 M CA -0.044 55.059 55.300 -0.328 0.000 1.173 89 M CB 0.173 32.267 32.600 -0.843 0.000 1.469 89 M HN 0.103 nan 8.290 nan 0.000 0.439 90 G N 3.573 112.376 108.800 0.006 0.000 2.661 90 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.327 90 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.327 90 G C 0.792 175.781 174.900 0.148 0.000 1.320 90 G CA 0.278 45.476 45.100 0.164 0.000 0.997 90 G HN 0.676 nan 8.290 nan 0.000 0.543 91 L N 0.060 121.408 121.223 0.208 0.000 2.478 91 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 91 L C 2.508 179.464 176.870 0.143 0.000 1.140 91 L CA 0.909 55.840 54.840 0.152 0.000 0.842 91 L CB -0.335 41.812 42.059 0.147 0.000 0.953 91 L HN 0.470 nan 8.230 nan 0.000 0.452 92 F N 1.030 121.031 119.950 0.085 0.000 2.084 92 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 92 F C 2.246 178.036 175.800 -0.016 0.000 1.111 92 F CA 1.610 59.649 58.000 0.065 0.000 1.224 92 F CB -0.646 38.388 39.000 0.057 0.000 0.991 92 F HN -0.012 nan 8.300 nan 0.000 0.471 93 G N -0.067 108.690 108.800 -0.071 0.000 2.446 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G C 1.499 176.372 174.900 -0.046 0.000 1.168 93 G CA 0.784 45.821 45.100 -0.104 0.000 0.771 93 G HN 0.349 nan 8.290 nan 0.000 0.551 94 Q N 0.677 120.497 119.800 0.034 0.000 2.061 94 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 94 Q C 2.493 178.533 176.000 0.065 0.000 0.984 94 Q CA 1.043 56.925 55.803 0.130 0.000 0.846 94 Q CB -0.599 28.223 28.738 0.139 0.000 0.902 94 Q HN 0.477 nan 8.270 nan 0.000 0.421 95 N N 0.340 118.916 118.700 -0.205 0.000 2.166 95 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 95 N C 1.804 176.849 175.510 -0.775 0.000 1.019 95 N CA 0.930 53.674 53.050 -0.510 0.000 0.856 95 N CB -0.183 37.787 38.487 -0.861 0.000 0.993 95 N HN 0.276 nan 8.380 nan 0.000 0.426 96 M N -0.221 118.904 119.600 -0.791 0.000 2.086 96 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 96 M C 1.382 177.517 176.300 -0.275 0.000 1.067 96 M CA 1.648 56.618 55.300 -0.549 0.000 1.116 96 M CB -0.116 32.057 32.600 -0.711 0.000 1.348 96 M HN 0.028 nan 8.290 nan 0.000 0.407 97 Y N -1.295 118.940 120.300 -0.107 0.000 2.516 97 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 97 Y C 1.560 177.378 175.900 -0.136 0.000 1.131 97 Y CA 0.985 59.030 58.100 -0.091 0.000 1.281 97 Y CB -0.485 37.894 38.460 -0.135 0.000 1.013 97 Y HN 0.293 nan 8.280 nan 0.000 0.554 98 Y N -1.408 118.904 120.300 0.020 0.000 2.544 98 Y HA 0.017 4.567 4.550 -0.000 0.000 0.286 98 Y C 0.175 175.953 175.900 -0.203 0.000 1.141 98 Y CA 0.337 58.370 58.100 -0.112 0.000 1.299 98 Y CB -0.147 38.171 38.460 -0.237 0.000 1.030 98 Y HN 0.057 nan 8.280 nan 0.000 0.543 99 H N -2.883 116.268 119.070 0.135 0.000 2.524 99 H HA 0.131 4.687 4.556 -0.000 0.000 0.353 99 H C 0.283 175.736 175.328 0.209 0.000 1.136 99 H CA -0.966 55.182 56.048 0.168 0.000 1.193 99 H CB 0.852 30.717 29.762 0.172 0.000 1.558 99 H HN -0.069 nan 8.280 nan 0.000 0.515 100 Y N 2.337 122.765 120.300 0.215 0.000 2.181 100 Y HA 0.034 4.584 4.550 -0.000 0.000 0.288 100 Y C -0.425 175.575 175.900 0.165 0.000 1.146 100 Y CA 1.340 59.532 58.100 0.154 0.000 1.164 100 Y CB -0.004 38.526 38.460 0.117 0.000 0.982 100 Y HN 0.405 nan 8.280 nan 0.000 0.515 101 L N -0.086 121.112 121.223 -0.040 0.000 2.342 101 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 101 L C -0.011 176.860 176.870 0.001 0.000 1.008 101 L CA -0.528 54.206 54.840 -0.176 0.000 0.818 101 L CB 2.152 44.029 42.059 -0.302 0.000 1.296 101 L HN 0.130 nan 8.230 nan 0.000 0.427 102 G N 1.329 110.077 108.800 -0.087 0.000 2.732 102 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 102 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 102 G C -1.901 172.771 174.900 -0.380 0.000 1.448 102 G CA -0.780 44.163 45.100 -0.262 0.000 0.911 102 G HN 0.661 nan 8.290 nan 0.000 0.528 103 R N -0.687 119.421 120.500 -0.653 0.000 2.725 103 R HA 0.884 5.224 4.340 -0.000 0.000 0.277 103 R C -1.217 174.679 176.300 -0.672 0.000 0.987 103 R CA -0.960 54.630 56.100 -0.850 0.000 0.901 103 R CB 2.249 31.780 30.300 -1.282 0.000 1.207 103 R HN 0.651 nan 8.270 nan 0.000 0.463 104 S N 0.380 115.805 115.700 -0.459 0.000 2.537 104 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 104 S C -0.821 173.518 174.600 -0.436 0.000 1.148 104 S CA -0.333 57.622 58.200 -0.408 0.000 0.868 104 S CB 1.756 64.761 63.200 -0.324 0.000 1.115 104 S HN 0.908 nan 8.310 nan 0.000 0.461 105 G N 1.263 109.722 108.800 -0.568 0.000 2.552 105 G HA2 0.752 4.712 3.960 -0.000 0.000 0.318 105 G HA3 0.752 4.712 3.960 -0.000 0.000 0.318 105 G C -1.934 172.374 174.900 -0.986 0.000 1.240 105 G CA -0.468 44.305 45.100 -0.544 0.000 1.002 105 G HN 0.599 nan 8.290 nan 0.000 0.493 106 Y N -1.998 118.159 120.300 -0.238 0.000 2.552 106 Y HA 0.466 5.016 4.550 -0.000 0.000 0.337 106 Y C -0.007 175.711 175.900 -0.302 0.000 1.094 106 Y CA -0.850 57.089 58.100 -0.269 0.000 1.028 106 Y CB 2.263 40.565 38.460 -0.264 0.000 1.321 106 Y HN 0.429 nan 8.280 nan 0.000 0.456 107 T N 2.767 117.272 114.554 -0.082 0.000 2.756 107 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 107 T C -0.800 173.927 174.700 0.045 0.000 0.985 107 T CA -0.559 61.507 62.100 -0.057 0.000 0.955 107 T CB 0.497 69.373 68.868 0.014 0.000 0.930 107 T HN 0.334 nan 8.240 nan 0.000 0.451 108 V N 4.481 124.376 119.914 -0.033 0.000 2.370 108 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 108 V C -0.310 175.789 176.094 0.008 0.000 1.029 108 V CA -0.696 61.574 62.300 -0.050 0.000 0.870 108 V CB 0.731 32.454 31.823 -0.167 0.000 0.984 108 V HN 0.828 nan 8.190 nan 0.000 0.451 109 H N 3.817 122.824 119.070 -0.105 0.000 2.792 109 H HA 0.552 5.108 4.556 -0.000 0.000 0.298 109 H C -0.761 174.454 175.328 -0.188 0.000 1.042 109 H CA -0.379 55.579 56.048 -0.149 0.000 1.300 109 H CB 1.301 30.946 29.762 -0.195 0.000 1.431 109 H HN 0.441 nan 8.280 nan 0.000 0.496 110 V N 5.671 125.328 119.914 -0.428 0.000 2.461 110 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 110 V C -0.000 175.806 176.094 -0.479 0.000 1.047 110 V CA -0.354 61.705 62.300 -0.402 0.000 0.955 110 V CB 1.113 32.748 31.823 -0.314 0.000 0.988 110 V HN 0.768 nan 8.190 nan 0.000 0.471 111 Q N 3.354 122.937 119.800 -0.362 0.000 2.333 111 Q HA 0.608 4.948 4.340 -0.000 0.000 0.265 111 Q C -0.764 175.127 176.000 -0.181 0.000 0.989 111 Q CA -0.198 55.439 55.803 -0.278 0.000 0.842 111 Q CB 1.993 30.613 28.738 -0.198 0.000 1.262 111 Q HN 0.792 nan 8.270 nan 0.000 0.451 112 C N 4.983 124.204 119.300 -0.131 0.000 2.892 112 C HA 0.436 4.896 4.460 -0.000 0.000 0.360 112 C C -1.329 173.642 174.990 -0.032 0.000 1.054 112 C CA -0.688 58.299 59.018 -0.052 0.000 1.326 112 C CB -0.206 27.536 27.740 0.002 0.000 1.806 112 C HN 1.005 nan 8.230 nan 0.000 0.490 113 N N 4.061 122.728 118.700 -0.055 0.000 2.430 113 N HA 0.819 5.559 4.740 -0.000 0.000 0.298 113 N C -0.107 175.316 175.510 -0.145 0.000 1.130 113 N CA -0.000 53.003 53.050 -0.078 0.000 0.894 113 N CB 2.437 40.877 38.487 -0.077 0.000 1.209 113 N HN 0.683 nan 8.380 nan 0.000 0.503 114 A N 1.112 123.806 122.820 -0.210 0.000 2.254 114 A HA 0.669 4.989 4.320 -0.000 0.000 0.186 114 A C -0.473 176.870 177.584 -0.401 0.000 1.413 114 A CA 0.473 52.227 52.037 -0.472 0.000 1.742 114 A CB -0.094 18.528 19.000 -0.630 0.000 2.016 114 A HN 1.084 nan 8.150 nan 0.000 0.796 115 S N -1.482 114.043 115.700 -0.292 0.000 2.587 115 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 115 S C -0.386 174.303 174.600 0.149 0.000 1.154 115 S CA -0.033 58.178 58.200 0.018 0.000 0.824 115 S CB 0.968 64.274 63.200 0.176 0.000 1.118 115 S HN 0.454 nan 8.310 nan 0.000 0.462 116 K N -0.073 120.404 120.400 0.128 0.000 2.520 116 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 116 K C -0.030 176.447 176.600 -0.206 0.000 1.043 116 K CA 1.341 57.590 56.287 -0.064 0.000 0.944 116 K CB -0.508 31.870 32.500 -0.203 0.000 0.770 116 K HN 0.605 nan 8.250 nan 0.000 0.480 117 F N -0.720 119.361 119.950 0.218 0.000 2.653 117 F HA 0.159 4.686 4.527 -0.000 0.000 0.304 117 F C 0.429 176.425 175.800 0.328 0.000 1.092 117 F CA -0.483 57.666 58.000 0.248 0.000 1.279 117 F CB 0.136 39.310 39.000 0.290 0.000 1.044 117 F HN -0.067 nan 8.300 nan 0.000 0.564 118 H N -0.198 119.042 119.070 0.283 0.000 2.544 118 H HA 0.636 5.192 4.556 -0.000 0.000 0.342 118 H C -0.334 175.051 175.328 0.095 0.000 1.185 118 H CA -0.639 55.528 56.048 0.198 0.000 1.264 118 H CB 0.861 30.629 29.762 0.010 0.000 1.607 118 H HN 0.082 nan 8.280 nan 0.000 0.550 119 Q N -0.154 119.756 119.800 0.184 0.000 2.456 119 Q HA 0.676 5.016 4.340 -0.000 0.000 0.283 119 Q C -0.931 175.127 176.000 0.096 0.000 1.084 119 Q CA -1.154 54.721 55.803 0.120 0.000 0.801 119 Q CB 3.479 32.274 28.738 0.095 0.000 1.434 119 Q HN 0.954 nan 8.270 nan 0.000 0.419 120 G N -0.283 108.618 108.800 0.167 0.000 2.307 120 G HA2 0.435 4.395 3.960 -0.000 0.000 0.348 120 G HA3 0.435 4.395 3.960 -0.000 0.000 0.348 120 G C -1.936 173.218 174.900 0.424 0.000 1.603 120 G CA -0.289 45.000 45.100 0.315 0.000 0.961 120 G HN 0.720 nan 8.290 nan 0.000 0.686 121 A N 1.183 124.265 122.820 0.437 0.000 2.375 121 A HA 0.803 5.122 4.320 -0.000 0.000 0.295 121 A C -0.540 177.130 177.584 0.144 0.000 1.066 121 A CA -0.515 51.678 52.037 0.262 0.000 0.722 121 A CB 1.142 20.249 19.000 0.179 0.000 1.206 121 A HN 1.100 nan 8.150 nan 0.000 0.435 122 L N 2.585 123.803 121.223 -0.008 0.000 2.272 122 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 122 L C 0.949 177.746 176.870 -0.121 0.000 1.032 122 L CA -0.578 54.164 54.840 -0.163 0.000 0.810 122 L CB 1.840 43.698 42.059 -0.335 0.000 1.205 122 L HN 0.847 nan 8.230 nan 0.000 0.422 123 G N 3.372 112.102 108.800 -0.117 0.000 2.356 123 G HA2 0.423 4.383 3.960 -0.000 0.000 0.300 123 G HA3 0.423 4.383 3.960 -0.000 0.000 0.300 123 G C -0.400 174.176 174.900 -0.540 0.000 1.107 123 G CA -0.240 44.637 45.100 -0.372 0.000 0.960 123 G HN 0.337 nan 8.290 nan 0.000 0.418 124 V N 3.965 123.510 119.914 -0.615 0.000 2.304 124 V HA 0.368 4.488 4.120 -0.000 0.000 0.269 124 V C -0.682 175.121 176.094 -0.485 0.000 1.036 124 V CA -0.548 61.518 62.300 -0.390 0.000 0.840 124 V CB -0.074 31.606 31.823 -0.238 0.000 1.036 124 V HN 0.526 nan 8.190 nan 0.000 0.466 125 F N 2.796 122.735 119.950 -0.018 0.000 2.436 125 F HA 0.753 5.280 4.527 -0.000 0.000 0.340 125 F C 0.518 176.318 175.800 -0.000 0.000 1.113 125 F CA -0.734 57.264 58.000 -0.002 0.000 1.022 125 F CB 1.752 40.723 39.000 -0.049 0.000 1.128 125 F HN 0.457 nan 8.300 nan 0.000 0.466 126 A N 3.332 126.260 122.820 0.180 0.000 2.273 126 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 126 A C -1.035 176.690 177.584 0.235 0.000 1.358 126 A CA -0.612 51.493 52.037 0.113 0.000 0.910 126 A CB 0.284 19.189 19.000 -0.158 0.000 1.159 126 A HN 0.553 nan 8.150 nan 0.000 0.526 127 V N 5.559 125.527 119.914 0.091 0.000 2.350 127 V HA 0.332 4.452 4.120 -0.000 0.000 0.276 127 V C -2.221 173.816 176.094 -0.095 0.000 1.028 127 V CA -1.743 60.342 62.300 -0.359 0.000 0.860 127 V CB 1.276 32.687 31.823 -0.687 0.000 0.990 127 V HN 0.758 nan 8.190 nan 0.000 0.453 128 P HA 0.124 nan 4.420 nan 0.000 0.271 128 P C 0.045 177.156 177.300 -0.314 0.000 1.216 128 P CA 0.219 62.976 63.100 -0.572 0.000 0.771 128 P CB 0.365 31.752 31.700 -0.523 0.000 0.864 129 E N 0.537 120.568 120.200 -0.281 0.000 2.228 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.213 129 E C -0.008 176.512 176.600 -0.134 0.000 1.282 129 E CA 0.647 56.963 56.400 -0.141 0.000 0.707 129 E CB -1.761 27.884 29.700 -0.091 0.000 1.150 129 E HN 0.626 nan 8.360 nan 0.000 0.362 130 M N 0.987 120.493 119.600 -0.156 0.000 3.445 130 M HA 0.022 4.502 4.480 -0.000 0.000 0.224 130 M C -0.271 175.884 176.300 -0.243 0.000 1.551 130 M CA 0.046 55.223 55.300 -0.206 0.000 1.671 130 M CB -0.228 32.257 32.600 -0.193 0.000 1.159 130 M HN 0.198 nan 8.290 nan 0.000 0.547 131 C N 4.283 123.466 119.300 -0.195 0.000 2.651 131 C HA 0.255 4.715 4.460 -0.000 0.000 0.410 131 C C 0.487 175.262 174.990 -0.358 0.000 1.372 131 C CA -0.662 58.232 59.018 -0.208 0.000 1.707 131 C CB -1.253 26.423 27.740 -0.106 0.000 2.501 131 C HN 0.674 nan 8.230 nan 0.000 0.598 132 L N 3.187 124.031 121.223 -0.632 0.000 2.334 132 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 132 L C 0.659 177.226 176.870 -0.506 0.000 1.018 132 L CA -0.433 53.894 54.840 -0.855 0.000 0.811 132 L CB 0.875 41.881 42.059 -1.754 0.000 1.271 132 L HN 0.714 nan 8.230 nan 0.000 0.443 133 A N 0.830 123.457 122.820 -0.322 0.000 2.401 133 A HA 0.584 4.904 4.320 -0.000 0.000 0.259 133 A C 0.384 178.064 177.584 0.159 0.000 1.103 133 A CA 0.071 52.065 52.037 -0.073 0.000 0.789 133 A CB 0.416 19.338 19.000 -0.129 0.000 1.035 133 A HN 0.795 nan 8.150 nan 0.000 0.491 134 G N 0.355 109.293 108.800 0.230 0.000 2.580 134 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 134 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 134 G C 0.258 175.326 174.900 0.281 0.000 1.212 134 G CA 0.266 45.529 45.100 0.271 0.000 0.939 134 G HN 0.790 nan 8.290 nan 0.000 0.513 135 D N -1.747 118.789 120.400 0.226 0.000 2.336 135 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 135 D C 0.828 177.248 176.300 0.200 0.000 1.061 135 D CA 0.032 54.162 54.000 0.217 0.000 0.875 135 D CB 0.177 41.019 40.800 0.069 0.000 0.904 135 D HN 0.206 nan 8.370 nan 0.000 0.525 136 S N -0.651 115.187 115.700 0.231 0.000 2.503 136 S HA 0.416 4.886 4.470 -0.000 0.000 0.301 136 S C 0.073 174.801 174.600 0.213 0.000 1.087 136 S CA -0.758 57.554 58.200 0.187 0.000 1.042 136 S CB 1.387 64.670 63.200 0.139 0.000 1.043 136 S HN -0.091 nan 8.310 nan 0.000 0.489 137 N N 1.115 119.921 118.700 0.177 0.000 2.236 137 N HA 0.136 4.876 4.740 -0.000 0.000 0.196 137 N C 1.226 176.784 175.510 0.080 0.000 1.114 137 N CA 0.804 53.941 53.050 0.146 0.000 0.859 137 N CB 0.623 39.209 38.487 0.165 0.000 0.982 137 N HN 0.789 nan 8.380 nan 0.000 0.493 138 T N -5.292 109.299 114.554 0.062 0.000 2.978 138 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 138 T C 0.825 175.532 174.700 0.011 0.000 1.018 138 T CA 0.064 62.183 62.100 0.032 0.000 1.026 138 T CB 0.382 69.264 68.868 0.023 0.000 1.032 138 T HN -0.072 nan 8.240 nan 0.000 0.485 139 T N 2.126 116.690 114.554 0.017 0.000 2.907 139 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 139 T C -0.731 173.982 174.700 0.022 0.000 1.043 139 T CA -0.271 61.816 62.100 -0.021 0.000 1.003 139 T CB 1.920 70.721 68.868 -0.110 0.000 1.084 139 T HN 0.520 nan 8.240 nan 0.000 0.483 140 T N 0.782 115.341 114.554 0.009 0.000 2.940 140 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 140 T C 0.786 175.528 174.700 0.070 0.000 1.045 140 T CA -0.833 61.293 62.100 0.043 0.000 1.018 140 T CB 0.795 69.675 68.868 0.021 0.000 1.151 140 T HN 0.847 nan 8.240 nan 0.000 0.529 141 M N 0.578 120.230 119.600 0.086 0.000 2.333 141 M HA -0.217 4.263 4.480 -0.000 0.000 0.199 141 M C 0.455 176.849 176.300 0.157 0.000 0.376 141 M CA 0.839 56.200 55.300 0.102 0.000 0.440 141 M CB -1.717 30.923 32.600 0.068 0.000 1.506 141 M HN 0.866 nan 8.290 nan 0.000 0.889 142 H N -1.238 117.845 119.070 0.021 0.000 2.528 142 H HA 0.194 4.750 4.556 -0.000 0.000 0.282 142 H C -0.173 175.136 175.328 -0.031 0.000 1.097 142 H CA -0.059 55.991 56.048 0.003 0.000 1.121 142 H CB 0.600 30.367 29.762 0.008 0.000 1.590 142 H HN 0.253 nan 8.280 nan 0.000 0.553 143 T N 1.681 116.177 114.554 -0.096 0.000 2.834 143 T HA 0.010 4.360 4.350 -0.000 0.000 0.298 143 T C 0.563 175.114 174.700 -0.249 0.000 0.966 143 T CA -0.169 61.763 62.100 -0.279 0.000 1.141 143 T CB 0.910 69.448 68.868 -0.549 0.000 0.905 143 T HN 0.392 nan 8.240 nan 0.000 0.535 144 S N 3.457 119.009 115.700 -0.248 0.000 2.573 144 S HA 0.032 4.502 4.470 -0.000 0.000 0.277 144 S C 1.091 175.660 174.600 -0.052 0.000 1.346 144 S CA -0.682 57.440 58.200 -0.129 0.000 1.034 144 S CB 0.156 63.289 63.200 -0.112 0.000 0.879 144 S HN 0.694 nan 8.310 nan 0.000 0.528 145 Y N 2.473 122.729 120.300 -0.074 0.000 2.193 145 Y HA -0.246 4.303 4.550 -0.000 0.000 0.285 145 Y C 2.323 178.213 175.900 -0.016 0.000 1.166 145 Y CA 2.371 60.457 58.100 -0.023 0.000 1.181 145 Y CB -0.495 37.971 38.460 0.011 0.000 0.976 145 Y HN 0.757 nan 8.280 nan 0.000 0.520 146 Q N 0.304 120.181 119.800 0.127 0.000 2.020 146 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 146 Q C 1.977 177.943 176.000 -0.056 0.000 0.982 146 Q CA 1.920 57.753 55.803 0.050 0.000 0.838 146 Q CB -0.463 28.309 28.738 0.056 0.000 0.899 146 Q HN 0.441 nan 8.270 nan 0.000 0.423 147 N N -0.068 118.571 118.700 -0.102 0.000 2.244 147 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 147 N C 1.380 176.781 175.510 -0.181 0.000 1.016 147 N CA 1.209 54.171 53.050 -0.146 0.000 0.866 147 N CB -0.234 38.126 38.487 -0.212 0.000 0.980 147 N HN 0.293 nan 8.380 nan 0.000 0.430 148 A N 0.421 123.080 122.820 -0.268 0.000 2.066 148 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 148 A C 0.675 178.314 177.584 0.093 0.000 1.157 148 A CA 0.729 52.666 52.037 -0.166 0.000 0.670 148 A CB 0.013 18.904 19.000 -0.183 0.000 0.804 148 A HN 0.154 nan 8.150 nan 0.000 0.453 149 N N 0.201 118.857 118.700 -0.074 0.000 2.898 149 N HA 0.242 4.982 4.740 -0.000 0.000 0.245 149 N C -2.558 172.939 175.510 -0.021 0.000 1.185 149 N CA -1.070 51.941 53.050 -0.066 0.000 0.879 149 N CB 1.310 39.610 38.487 -0.312 0.000 1.157 149 N HN 0.141 nan 8.380 nan 0.000 0.503 150 P HA 0.067 nan 4.420 nan 0.000 0.245 150 P C 1.022 178.308 177.300 -0.024 0.000 1.212 150 P CA 0.513 63.572 63.100 -0.069 0.000 0.774 150 P CB 0.405 31.965 31.700 -0.233 0.000 0.999 151 G N 1.972 110.792 108.800 0.034 0.000 2.575 151 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 151 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 151 G C 1.045 176.020 174.900 0.125 0.000 1.264 151 G CA 0.466 45.616 45.100 0.083 0.000 0.935 151 G HN 0.373 nan 8.290 nan 0.000 0.568 152 E N 0.136 120.418 120.200 0.136 0.000 2.171 152 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 152 E C 2.161 178.933 176.600 0.287 0.000 0.997 152 E CA 1.748 58.262 56.400 0.189 0.000 0.810 152 E CB -0.189 29.577 29.700 0.109 0.000 0.738 152 E HN 0.520 nan 8.360 nan 0.000 0.467 153 K N 1.158 121.637 120.400 0.131 0.000 2.209 153 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 153 K C 0.925 177.457 176.600 -0.114 0.000 1.048 153 K CA 1.096 57.412 56.287 0.049 0.000 0.940 153 K CB -0.646 31.844 32.500 -0.016 0.000 0.729 153 K HN 0.342 nan 8.250 nan 0.000 0.451 154 G N -0.803 107.804 108.800 -0.323 0.000 2.752 154 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 154 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 154 G C 0.002 174.236 174.900 -1.111 0.000 1.367 154 G CA -0.263 44.190 45.100 -1.079 0.000 0.879 154 G HN 0.622 nan 8.290 nan 0.000 0.563 155 G N -1.873 105.843 108.800 -1.808 0.000 2.818 155 G HA2 1.069 5.029 3.960 -0.000 0.000 0.286 155 G HA3 1.069 5.029 3.960 -0.000 0.000 0.286 155 G C -0.199 173.952 174.900 -1.249 0.000 1.364 155 G CA 0.892 45.004 45.100 -1.648 0.000 0.938 155 G HN 1.997 nan 8.290 nan 0.000 0.490 156 T N -2.254 111.981 114.554 -0.532 0.000 2.916 156 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 156 T C -0.934 173.736 174.700 -0.049 0.000 1.055 156 T CA -0.687 61.257 62.100 -0.260 0.000 1.009 156 T CB 1.712 70.440 68.868 -0.234 0.000 1.118 156 T HN 0.203 nan 8.240 nan 0.000 0.497 157 F N 0.896 120.853 119.950 0.011 0.000 2.377 157 F HA 0.602 5.129 4.527 -0.000 0.000 0.328 157 F C 1.281 177.066 175.800 -0.024 0.000 1.094 157 F CA -0.331 57.685 58.000 0.028 0.000 1.093 157 F CB 1.830 40.823 39.000 -0.013 0.000 1.214 157 F HN 0.755 nan 8.300 nan 0.000 0.518 158 T N 0.201 114.873 114.554 0.198 0.000 2.918 158 T HA 0.491 4.841 4.350 -0.000 0.000 0.286 158 T C 0.927 175.718 174.700 0.152 0.000 1.026 158 T CA -0.310 61.866 62.100 0.127 0.000 1.031 158 T CB 1.443 70.371 68.868 0.100 0.000 1.046 158 T HN 0.716 nan 8.240 nan 0.000 0.479 159 G N 1.603 110.479 108.800 0.126 0.000 2.813 159 G HA2 0.258 4.218 3.960 -0.000 0.000 0.209 159 G HA3 0.258 4.218 3.960 -0.000 0.000 0.209 159 G C 0.273 175.288 174.900 0.192 0.000 1.150 159 G CA 0.118 45.314 45.100 0.160 0.000 0.785 159 G HN 0.711 nan 8.290 nan 0.000 0.535 160 T N 0.160 114.811 114.554 0.162 0.000 2.991 160 T HA 0.327 4.677 4.350 -0.000 0.000 0.303 160 T C -1.573 173.239 174.700 0.187 0.000 1.015 160 T CA -0.614 61.588 62.100 0.169 0.000 1.007 160 T CB 1.851 70.780 68.868 0.101 0.000 1.034 160 T HN 0.041 nan 8.240 nan 0.000 0.446 161 F N 3.787 123.777 119.950 0.067 0.000 2.471 161 F HA 0.469 4.996 4.527 -0.000 0.000 0.365 161 F C 0.572 176.395 175.800 0.038 0.000 1.095 161 F CA -0.178 57.846 58.000 0.041 0.000 1.174 161 F CB 0.543 39.561 39.000 0.030 0.000 1.105 161 F HN 0.412 nan 8.300 nan 0.000 0.535 162 T N 8.524 122.727 114.554 -0.585 0.000 2.912 162 T HA 0.446 4.796 4.350 -0.000 0.000 0.326 162 T C -2.740 171.544 174.700 -0.693 0.000 1.080 162 T CA -1.977 59.809 62.100 -0.522 0.000 1.000 162 T CB 0.172 68.914 68.868 -0.209 0.000 1.008 162 T HN 0.378 nan 8.240 nan 0.000 0.473 163 P HA 0.218 nan 4.420 nan 0.000 0.271 163 P C -0.421 176.748 177.300 -0.220 0.000 1.220 163 P CA -0.306 62.478 63.100 -0.526 0.000 0.768 163 P CB 0.436 31.975 31.700 -0.268 0.000 0.848 164 D N 2.300 122.626 120.400 -0.123 0.000 2.356 164 D HA -0.036 4.604 4.640 -0.000 0.000 0.272 164 D C 0.636 176.919 176.300 -0.029 0.000 1.337 164 D CA 0.437 54.403 54.000 -0.057 0.000 0.970 164 D CB -0.583 40.205 40.800 -0.020 0.000 1.092 164 D HN 0.203 nan 8.370 nan 0.000 0.516 165 N N 2.736 121.415 118.700 -0.035 0.000 2.494 165 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 165 N C 0.231 175.737 175.510 -0.005 0.000 1.076 165 N CA -0.091 52.949 53.050 -0.016 0.000 0.908 165 N CB 0.007 38.481 38.487 -0.021 0.000 0.967 165 N HN 0.290 nan 8.380 nan 0.000 0.449 166 N N 2.107 120.803 118.700 -0.006 0.000 2.543 166 N HA -0.034 4.706 4.740 -0.000 0.000 0.289 166 N C 0.532 176.049 175.510 0.011 0.000 1.223 166 N CA 0.350 53.401 53.050 0.001 0.000 1.080 166 N CB 0.219 38.705 38.487 -0.003 0.000 1.450 166 N HN 0.302 nan 8.380 nan 0.000 0.501 167 Q N 0.413 120.221 119.800 0.013 0.000 2.226 167 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 167 Q C 1.110 177.123 176.000 0.021 0.000 0.975 167 Q CA 1.203 57.017 55.803 0.019 0.000 0.866 167 Q CB 0.146 28.892 28.738 0.014 0.000 0.915 167 Q HN 0.511 nan 8.270 nan 0.000 0.440 168 T N -0.618 113.945 114.554 0.014 0.000 3.014 168 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 168 T C 0.446 175.156 174.700 0.016 0.000 1.078 168 T CA 0.456 62.564 62.100 0.014 0.000 1.135 168 T CB 0.224 69.096 68.868 0.008 0.000 0.895 168 T HN -0.033 nan 8.240 nan 0.000 0.480 169 S N 2.689 118.398 115.700 0.014 0.000 2.216 169 S HA 0.381 4.851 4.470 -0.000 0.000 0.156 169 S C -2.879 171.727 174.600 0.010 0.000 1.665 169 S CA -0.946 57.261 58.200 0.012 0.000 1.262 169 S CB 1.557 64.758 63.200 0.003 0.000 1.207 169 S HN 0.247 nan 8.310 nan 0.000 0.427 170 P HA 0.203 nan 4.420 nan 0.000 0.268 170 P C 0.703 177.997 177.300 -0.011 0.000 1.204 170 P CA -0.161 62.953 63.100 0.024 0.000 0.768 170 P CB 0.696 32.442 31.700 0.076 0.000 0.842 171 A N 4.300 127.109 122.820 -0.019 0.000 2.076 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 171 A C 1.070 178.610 177.584 -0.073 0.000 1.160 171 A CA 0.674 52.688 52.037 -0.039 0.000 0.653 171 A CB -0.976 18.005 19.000 -0.033 0.000 0.801 171 A HN 0.613 nan 8.150 nan 0.000 0.455 172 R N -1.131 119.314 120.500 -0.091 0.000 3.301 172 R HA -0.216 4.124 4.340 -0.000 0.000 0.249 172 R C -0.170 176.015 176.300 -0.192 0.000 0.964 172 R CA 1.196 57.190 56.100 -0.177 0.000 0.653 172 R CB -1.641 28.483 30.300 -0.294 0.000 1.043 172 R HN 0.904 nan 8.270 nan 0.000 0.454 173 R N -1.341 119.076 120.500 -0.138 0.000 2.912 173 R HA 0.554 4.894 4.340 -0.000 0.000 0.262 173 R C -0.480 175.758 176.300 -0.103 0.000 1.057 173 R CA -1.058 54.932 56.100 -0.184 0.000 0.981 173 R CB 0.598 30.842 30.300 -0.093 0.000 1.201 173 R HN -0.164 nan 8.270 nan 0.000 0.484 174 F N -0.317 119.637 119.950 0.008 0.000 2.440 174 F HA 0.310 4.837 4.527 -0.000 0.000 0.323 174 F C 0.643 176.451 175.800 0.015 0.000 1.192 174 F CA -1.124 56.862 58.000 -0.022 0.000 1.252 174 F CB 0.954 39.883 39.000 -0.118 0.000 1.214 174 F HN 0.475 nan 8.300 nan 0.000 0.578 175 C N 4.086 123.546 119.300 0.266 0.000 3.445 175 C HA 0.437 4.897 4.460 -0.000 0.000 0.213 175 C C -2.638 172.440 174.990 0.147 0.000 1.319 175 C CA -1.812 57.336 59.018 0.215 0.000 1.402 175 C CB -1.056 26.876 27.740 0.319 0.000 1.819 175 C HN 0.426 nan 8.230 nan 0.000 0.491 176 P HA 0.158 nan 4.420 nan 0.000 0.273 176 P C -0.161 177.199 177.300 0.100 0.000 1.428 176 P CA 0.264 63.296 63.100 -0.114 0.000 0.995 176 P CB 0.439 31.813 31.700 -0.543 0.000 1.286 177 V N 4.260 124.218 119.914 0.073 0.000 2.479 177 V HA -0.036 4.084 4.120 -0.000 0.000 0.281 177 V C 1.593 177.716 176.094 0.048 0.000 1.031 177 V CA 0.158 62.497 62.300 0.065 0.000 1.038 177 V CB 0.356 32.132 31.823 -0.078 0.000 0.981 177 V HN 0.545 nan 8.190 nan 0.000 0.478 178 D N 5.173 125.654 120.400 0.135 0.000 2.106 178 D HA -0.321 4.319 4.640 -0.000 0.000 0.191 178 D C 1.640 177.883 176.300 -0.095 0.000 0.997 178 D CA 2.296 56.282 54.000 -0.025 0.000 0.834 178 D CB -0.640 40.155 40.800 -0.009 0.000 0.956 178 D HN 0.765 nan 8.370 nan 0.000 0.448 179 Y N -0.076 120.196 120.300 -0.047 0.000 2.639 179 Y HA 0.230 4.779 4.550 -0.000 0.000 0.297 179 Y C 1.537 177.403 175.900 -0.057 0.000 1.151 179 Y CA 0.218 58.286 58.100 -0.054 0.000 1.335 179 Y CB -0.551 37.897 38.460 -0.020 0.000 0.994 179 Y HN -0.001 nan 8.280 nan 0.000 0.548 180 L N 0.995 121.898 121.223 -0.533 0.000 2.818 180 L HA 0.212 4.552 4.340 -0.000 0.000 0.243 180 L C 0.598 177.333 176.870 -0.225 0.000 1.185 180 L CA -0.469 54.132 54.840 -0.400 0.000 0.988 180 L CB 0.143 41.879 42.059 -0.538 0.000 1.292 180 L HN 0.251 nan 8.230 nan 0.000 0.519 181 L N 1.945 123.052 121.223 -0.193 0.000 3.970 181 L HA -0.297 4.043 4.340 -0.000 0.000 0.425 181 L C 1.210 178.106 176.870 0.044 0.000 1.162 181 L CA 1.068 55.825 54.840 -0.138 0.000 0.968 181 L CB -1.455 40.504 42.059 -0.168 0.000 1.896 181 L HN 0.611 nan 8.230 nan 0.000 1.006 182 G N -0.282 108.549 108.800 0.052 0.000 2.186 182 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.266 182 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.266 182 G C 0.566 175.340 174.900 -0.210 0.000 0.982 182 G CA 0.995 46.049 45.100 -0.077 0.000 0.670 182 G HN 1.310 nan 8.290 nan 0.000 0.533 183 N N -1.605 116.989 118.700 -0.177 0.000 2.167 183 N HA 0.424 5.164 4.740 -0.000 0.000 0.234 183 N C 1.309 176.732 175.510 -0.146 0.000 1.312 183 N CA 0.745 53.689 53.050 -0.176 0.000 0.861 183 N CB 0.013 38.405 38.487 -0.159 0.000 1.217 183 N HN 1.470 nan 8.380 nan 0.000 0.504 184 G N -0.105 108.596 108.800 -0.166 0.000 2.157 184 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 184 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 184 G C -0.033 174.799 174.900 -0.114 0.000 0.982 184 G CA 0.486 45.496 45.100 -0.150 0.000 0.650 184 G HN 0.938 nan 8.290 nan 0.000 0.527 185 T N -1.260 113.230 114.554 -0.107 0.000 2.887 185 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 185 T C 0.227 174.877 174.700 -0.083 0.000 1.021 185 T CA -0.971 61.084 62.100 -0.075 0.000 1.000 185 T CB 2.188 71.028 68.868 -0.046 0.000 1.034 185 T HN 0.527 nan 8.240 nan 0.000 0.467 186 L N 3.576 124.769 121.223 -0.049 0.000 2.410 186 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 186 L C 1.921 178.763 176.870 -0.046 0.000 1.144 186 L CA -0.581 54.245 54.840 -0.023 0.000 0.863 186 L CB 0.638 42.712 42.059 0.025 0.000 1.140 186 L HN 0.751 nan 8.230 nan 0.000 0.463 187 L N 3.713 124.900 121.223 -0.060 0.000 2.051 187 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 187 L C 2.228 179.068 176.870 -0.051 0.000 1.076 187 L CA 2.153 56.915 54.840 -0.130 0.000 0.758 187 L CB -0.333 41.660 42.059 -0.109 0.000 0.890 187 L HN 0.872 nan 8.230 nan 0.000 0.433 188 G N -0.697 108.147 108.800 0.072 0.000 2.499 188 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 188 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 188 G C 1.194 176.229 174.900 0.224 0.000 1.109 188 G CA 1.043 46.254 45.100 0.186 0.000 0.749 188 G HN 0.513 nan 8.290 nan 0.000 0.568 189 N N 0.566 119.314 118.700 0.079 0.000 2.336 189 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 189 N C 2.091 177.571 175.510 -0.050 0.000 1.113 189 N CA 0.619 53.693 53.050 0.039 0.000 0.858 189 N CB 0.095 38.563 38.487 -0.032 0.000 0.970 189 N HN 0.290 nan 8.380 nan 0.000 0.471 190 A N 0.120 122.837 122.820 -0.172 0.000 2.178 190 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 190 A C 1.395 178.828 177.584 -0.251 0.000 1.157 190 A CA 0.577 52.390 52.037 -0.373 0.000 0.689 190 A CB -0.859 17.522 19.000 -1.033 0.000 0.787 190 A HN 0.158 nan 8.150 nan 0.000 0.465 191 F N -0.205 119.722 119.950 -0.038 0.000 2.546 191 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 191 F C 2.245 178.109 175.800 0.106 0.000 1.120 191 F CA 1.210 59.180 58.000 -0.050 0.000 1.456 191 F CB -0.341 38.577 39.000 -0.135 0.000 1.088 191 F HN 0.196 nan 8.300 nan 0.000 0.572 192 V N -3.090 116.877 119.914 0.088 0.000 2.913 192 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 192 V C 0.793 176.903 176.094 0.027 0.000 1.098 192 V CA 0.521 62.827 62.300 0.010 0.000 1.121 192 V CB -1.274 30.446 31.823 -0.172 0.000 0.714 192 V HN -0.061 nan 8.190 nan 0.000 0.487 193 F N 1.877 121.966 119.950 0.231 0.000 2.389 193 F HA 0.561 5.088 4.527 -0.000 0.000 0.337 193 F C -1.924 174.045 175.800 0.281 0.000 1.112 193 F CA -3.249 54.895 58.000 0.240 0.000 1.192 193 F CB -0.335 38.794 39.000 0.214 0.000 1.185 193 F HN -0.031 nan 8.300 nan 0.000 0.552 194 P HA -0.006 nan 4.420 nan 0.000 0.260 194 P C -0.757 176.620 177.300 0.129 0.000 1.172 194 P CA 0.848 63.979 63.100 0.051 0.000 0.760 194 P CB -0.029 31.568 31.700 -0.172 0.000 0.773 195 H N 1.064 120.127 119.070 -0.013 0.000 3.014 195 H HA 0.538 5.094 4.556 -0.000 0.000 0.337 195 H C -1.336 173.910 175.328 -0.137 0.000 1.320 195 H CA -0.912 55.058 56.048 -0.130 0.000 1.128 195 H CB 1.370 30.989 29.762 -0.237 0.000 1.862 195 H HN 0.360 nan 8.280 nan 0.000 0.536 196 Q N 0.681 120.408 119.800 -0.121 0.000 2.495 196 Q HA 0.551 4.891 4.340 -0.000 0.000 0.287 196 Q C -0.824 175.139 176.000 -0.062 0.000 1.078 196 Q CA -1.054 54.704 55.803 -0.075 0.000 0.793 196 Q CB 3.556 32.230 28.738 -0.106 0.000 1.459 196 Q HN 0.526 nan 8.270 nan 0.000 0.422 197 I N 1.972 122.544 120.570 0.003 0.000 2.389 197 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 197 I C -0.392 175.715 176.117 -0.016 0.000 0.999 197 I CA -0.607 60.691 61.300 -0.004 0.000 1.129 197 I CB 1.449 39.504 38.000 0.093 0.000 1.288 197 I HN 0.424 nan 8.210 nan 0.000 0.444 198 I N 5.825 126.369 120.570 -0.042 0.000 2.278 198 I HA 0.105 4.275 4.170 -0.000 0.000 0.296 198 I C 0.079 176.227 176.117 0.052 0.000 1.121 198 I CA -0.094 61.196 61.300 -0.017 0.000 1.267 198 I CB -0.043 37.924 38.000 -0.055 0.000 1.447 198 I HN 0.508 nan 8.210 nan 0.000 0.509 199 N N 6.595 125.332 118.700 0.061 0.000 2.439 199 N HA 0.233 4.973 4.740 -0.000 0.000 0.249 199 N C 0.841 176.405 175.510 0.089 0.000 1.003 199 N CA -0.262 52.845 53.050 0.095 0.000 0.942 199 N CB 1.150 39.682 38.487 0.074 0.000 1.115 199 N HN 0.509 nan 8.380 nan 0.000 0.505 200 L N 3.043 124.343 121.223 0.128 0.000 2.189 200 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 200 L C 2.072 178.973 176.870 0.052 0.000 1.097 200 L CA 1.245 56.141 54.840 0.094 0.000 0.764 200 L CB -0.266 41.862 42.059 0.115 0.000 0.900 200 L HN 0.622 nan 8.230 nan 0.000 0.436 201 R N -1.389 119.142 120.500 0.050 0.000 2.236 201 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 201 R C 1.558 177.865 176.300 0.011 0.000 1.036 201 R CA 1.325 57.438 56.100 0.022 0.000 1.001 201 R CB -0.558 29.752 30.300 0.017 0.000 0.896 201 R HN 0.123 nan 8.270 nan 0.000 0.464 202 T N 0.138 114.704 114.554 0.020 0.000 3.071 202 T HA 0.098 4.448 4.350 -0.000 0.000 0.239 202 T C 0.012 174.717 174.700 0.007 0.000 0.997 202 T CA 0.329 62.436 62.100 0.012 0.000 1.134 202 T CB 0.107 68.986 68.868 0.018 0.000 0.928 202 T HN 0.409 nan 8.240 nan 0.000 0.453 203 N N 1.481 120.186 118.700 0.008 0.000 2.277 203 N HA 0.229 4.969 4.740 -0.000 0.000 0.286 203 N C -1.112 174.389 175.510 -0.014 0.000 1.140 203 N CA -0.652 52.395 53.050 -0.004 0.000 0.799 203 N CB 0.927 39.409 38.487 -0.009 0.000 1.596 203 N HN 0.023 nan 8.380 nan 0.000 0.473 204 N N -0.785 117.898 118.700 -0.028 0.000 2.398 204 N HA 0.166 4.906 4.740 -0.000 0.000 0.188 204 N C -0.053 175.401 175.510 -0.093 0.000 1.122 204 N CA -0.123 52.898 53.050 -0.047 0.000 0.866 204 N CB -0.126 38.332 38.487 -0.049 0.000 0.970 204 N HN 0.796 nan 8.380 nan 0.000 0.462 205 C N -2.877 116.358 119.300 -0.109 0.000 3.312 205 C HA 0.892 5.352 4.460 -0.000 0.000 0.332 205 C C -1.379 173.499 174.990 -0.186 0.000 1.340 205 C CA -1.638 57.249 59.018 -0.217 0.000 1.265 205 C CB 0.928 28.468 27.740 -0.332 0.000 1.563 205 C HN 0.170 nan 8.230 nan 0.000 0.471 206 A N 0.737 123.396 122.820 -0.269 0.000 2.355 206 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 206 A C -0.419 177.063 177.584 -0.170 0.000 1.094 206 A CA -0.230 51.694 52.037 -0.187 0.000 0.764 206 A CB 1.261 20.149 19.000 -0.187 0.000 1.230 206 A HN 1.133 nan 8.150 nan 0.000 0.448 207 T N 3.121 117.638 114.554 -0.063 0.000 2.890 207 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 207 T C -0.781 173.884 174.700 -0.057 0.000 0.993 207 T CA -0.141 61.968 62.100 0.015 0.000 0.979 207 T CB 0.381 69.326 68.868 0.130 0.000 0.967 207 T HN 0.475 nan 8.240 nan 0.000 0.441 208 L N 3.109 124.270 121.223 -0.103 0.000 2.325 208 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 208 L C -0.420 176.314 176.870 -0.226 0.000 1.004 208 L CA -1.271 53.463 54.840 -0.178 0.000 0.823 208 L CB 1.828 43.751 42.059 -0.227 0.000 1.236 208 L HN 0.326 nan 8.230 nan 0.000 0.415 209 V N 5.138 124.881 119.914 -0.284 0.000 2.364 209 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 209 V C 0.168 175.997 176.094 -0.441 0.000 1.036 209 V CA -0.277 61.768 62.300 -0.424 0.000 0.880 209 V CB 1.399 32.808 31.823 -0.690 0.000 0.991 209 V HN 0.508 nan 8.190 nan 0.000 0.460 210 L N 8.282 129.243 121.223 -0.437 0.000 2.287 210 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 210 L C -2.281 174.472 176.870 -0.195 0.000 1.022 210 L CA -1.822 52.743 54.840 -0.459 0.000 0.814 210 L CB 1.945 43.483 42.059 -0.867 0.000 1.217 210 L HN 0.398 nan 8.230 nan 0.000 0.420 211 P HA -0.008 nan 4.420 nan 0.000 0.274 211 P C -1.042 176.485 177.300 0.378 0.000 1.256 211 P CA -0.351 62.838 63.100 0.147 0.000 0.795 211 P CB 0.442 32.267 31.700 0.208 0.000 1.038 212 Y N 0.971 121.345 120.300 0.124 0.000 2.496 212 Y HA 0.279 4.829 4.550 -0.000 0.000 0.334 212 Y C -0.602 175.381 175.900 0.138 0.000 1.080 212 Y CA 0.211 58.396 58.100 0.142 0.000 1.355 212 Y CB 0.082 38.540 38.460 -0.004 0.000 1.193 212 Y HN -0.010 nan 8.280 nan 0.000 0.523 213 V N 7.486 127.156 119.914 -0.405 0.000 2.487 213 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 213 V C -0.606 175.050 176.094 -0.730 0.000 1.028 213 V CA -0.720 61.292 62.300 -0.481 0.000 0.860 213 V CB 1.575 33.112 31.823 -0.477 0.000 0.991 213 V HN 0.893 nan 8.190 nan 0.000 0.427 214 N N 1.546 119.945 118.700 -0.502 0.000 3.348 214 N HA 0.165 4.905 4.740 -0.000 0.000 0.233 214 N C 0.405 175.826 175.510 -0.149 0.000 1.440 214 N CA 0.169 53.023 53.050 -0.327 0.000 0.887 214 N CB 1.902 40.160 38.487 -0.381 0.000 1.410 214 N HN 0.472 nan 8.380 nan 0.000 0.502 215 S N -0.319 115.336 115.700 -0.076 0.000 2.631 215 S HA 0.380 4.850 4.470 -0.000 0.000 0.217 215 S C 0.374 174.970 174.600 -0.006 0.000 0.958 215 S CA -0.081 58.092 58.200 -0.045 0.000 0.920 215 S CB -0.374 62.799 63.200 -0.045 0.000 0.776 215 S HN 0.361 nan 8.310 nan 0.000 0.517 216 L N 0.252 121.490 121.223 0.025 0.000 2.388 216 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 216 L C 0.791 177.746 176.870 0.143 0.000 0.998 216 L CA -0.673 54.208 54.840 0.069 0.000 0.817 216 L CB 2.080 44.185 42.059 0.077 0.000 1.338 216 L HN -0.033 nan 8.230 nan 0.000 0.414 217 S N 1.317 117.089 115.700 0.120 0.000 2.402 217 S HA 0.125 4.595 4.470 -0.000 0.000 0.229 217 S C 0.328 175.005 174.600 0.128 0.000 1.021 217 S CA 0.977 59.261 58.200 0.139 0.000 0.974 217 S CB 0.085 63.321 63.200 0.059 0.000 0.800 217 S HN 0.460 nan 8.310 nan 0.000 0.484 218 I N -0.140 120.482 120.570 0.086 0.000 2.918 218 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 218 I C -2.108 174.031 176.117 0.038 0.000 1.312 218 I CA -0.571 60.718 61.300 -0.018 0.000 1.007 218 I CB 2.375 40.300 38.000 -0.125 0.000 1.281 218 I HN -0.097 nan 8.210 nan 0.000 0.440 219 D N 2.028 122.450 120.400 0.037 0.000 2.677 219 D HA 0.263 4.903 4.640 -0.000 0.000 0.298 219 D C -1.355 174.945 176.300 0.001 0.000 1.250 219 D CA -0.183 53.850 54.000 0.056 0.000 0.888 219 D CB 2.481 43.424 40.800 0.238 0.000 1.397 219 D HN 0.295 nan 8.370 nan 0.000 0.461 220 S N 0.951 116.672 115.700 0.036 0.000 2.429 220 S HA 0.114 4.584 4.470 -0.000 0.000 0.292 220 S C 1.670 176.366 174.600 0.161 0.000 1.183 220 S CA -0.126 58.123 58.200 0.081 0.000 1.088 220 S CB -0.221 63.079 63.200 0.167 0.000 1.018 220 S HN 0.372 nan 8.310 nan 0.000 0.511 221 M N 4.285 123.963 119.600 0.130 0.000 2.279 221 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 221 M C 1.806 178.191 176.300 0.141 0.000 1.062 221 M CA 1.099 56.483 55.300 0.139 0.000 1.099 221 M CB -0.233 32.437 32.600 0.117 0.000 1.394 221 M HN 0.576 nan 8.290 nan 0.000 0.426 222 V N 0.454 120.457 119.914 0.148 0.000 2.453 222 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 222 V C 2.014 178.316 176.094 0.347 0.000 1.048 222 V CA 1.661 64.097 62.300 0.227 0.000 1.049 222 V CB -0.515 31.446 31.823 0.229 0.000 0.672 222 V HN 0.452 nan 8.190 nan 0.000 0.457 223 K N -1.314 119.266 120.400 0.299 0.000 2.361 223 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 223 K C 0.711 177.519 176.600 0.347 0.000 1.039 223 K CA 0.334 56.819 56.287 0.330 0.000 1.001 223 K CB 0.151 32.794 32.500 0.238 0.000 0.795 223 K HN 0.542 nan 8.250 nan 0.000 0.495 224 H N 0.634 119.807 119.070 0.171 0.000 2.934 224 H HA 0.214 4.770 4.556 -0.000 0.000 0.340 224 H C -1.285 174.118 175.328 0.125 0.000 1.008 224 H CA -0.711 55.413 56.048 0.127 0.000 1.317 224 H CB 1.094 30.917 29.762 0.102 0.000 1.670 224 H HN -0.073 nan 8.280 nan 0.000 0.516 225 N N 3.448 122.096 118.700 -0.085 0.000 2.455 225 N HA 0.045 4.785 4.740 -0.000 0.000 0.280 225 N C 0.447 175.720 175.510 -0.395 0.000 1.055 225 N CA -0.316 52.648 53.050 -0.143 0.000 0.961 225 N CB 1.291 39.786 38.487 0.013 0.000 1.121 225 N HN 0.696 nan 8.380 nan 0.000 0.476 226 N N 0.748 119.291 118.700 -0.261 0.000 2.387 226 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 226 N C -0.226 175.085 175.510 -0.332 0.000 1.022 226 N CA 0.767 53.605 53.050 -0.353 0.000 0.883 226 N CB 0.401 38.747 38.487 -0.235 0.000 1.019 226 N HN 0.510 nan 8.380 nan 0.000 0.435 227 W N 0.249 121.507 121.300 -0.070 0.000 2.844 227 W HA 0.621 5.281 4.660 -0.000 0.000 0.340 227 W C 0.002 176.483 176.519 -0.064 0.000 1.093 227 W CA -0.859 56.447 57.345 -0.065 0.000 1.212 227 W CB 1.814 31.245 29.460 -0.048 0.000 1.422 227 W HN -0.170 nan 8.180 nan 0.000 0.515 228 G N 3.002 111.945 108.800 0.238 0.000 2.461 228 G HA2 0.667 4.627 3.960 -0.000 0.000 0.323 228 G HA3 0.667 4.627 3.960 -0.000 0.000 0.323 228 G C -1.452 173.569 174.900 0.202 0.000 1.229 228 G CA -0.693 44.510 45.100 0.171 0.000 0.941 228 G HN 0.292 nan 8.290 nan 0.000 0.477 229 I N 1.863 122.591 120.570 0.263 0.000 2.312 229 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 229 I C 0.372 176.748 176.117 0.433 0.000 1.008 229 I CA -1.082 60.378 61.300 0.268 0.000 1.226 229 I CB 1.018 39.142 38.000 0.206 0.000 1.371 229 I HN 0.507 nan 8.210 nan 0.000 0.468 230 A N 8.240 131.290 122.820 0.383 0.000 2.304 230 A HA 0.795 5.115 4.320 -0.000 0.000 0.314 230 A C -0.451 177.389 177.584 0.426 0.000 1.187 230 A CA -0.472 51.857 52.037 0.488 0.000 0.810 230 A CB 0.720 19.944 19.000 0.375 0.000 1.183 230 A HN 0.640 nan 8.150 nan 0.000 0.487 231 I N 3.502 124.355 120.570 0.472 0.000 2.382 231 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 231 I C -1.163 175.144 176.117 0.317 0.000 1.007 231 I CA -0.358 61.147 61.300 0.342 0.000 1.142 231 I CB 1.407 39.622 38.000 0.357 0.000 1.289 231 I HN 0.478 nan 8.210 nan 0.000 0.453 232 L N 8.498 129.802 121.223 0.136 0.000 2.365 232 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 232 L C -2.422 174.449 176.870 0.001 0.000 1.000 232 L CA -1.615 53.231 54.840 0.010 0.000 0.819 232 L CB 1.843 43.829 42.059 -0.122 0.000 1.284 232 L HN 0.305 nan 8.230 nan 0.000 0.418 233 P HA 0.164 nan 4.420 nan 0.000 0.271 233 P C 0.645 178.016 177.300 0.119 0.000 1.380 233 P CA -0.004 63.123 63.100 0.044 0.000 0.992 233 P CB 0.335 32.144 31.700 0.182 0.000 1.230 234 L N 1.712 123.014 121.223 0.133 0.000 2.141 234 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 234 L C 1.176 178.147 176.870 0.167 0.000 1.094 234 L CA 1.090 56.029 54.840 0.164 0.000 0.763 234 L CB -0.298 41.884 42.059 0.204 0.000 0.908 234 L HN 0.282 nan 8.230 nan 0.000 0.437 235 A N -0.161 122.781 122.820 0.204 0.000 2.353 235 A HA 0.645 4.965 4.320 -0.000 0.000 0.299 235 A C -2.551 175.214 177.584 0.301 0.000 1.089 235 A CA -1.406 50.755 52.037 0.207 0.000 0.736 235 A CB 0.802 19.911 19.000 0.181 0.000 1.195 235 A HN -0.184 nan 8.150 nan 0.000 0.447 236 P HA 0.238 nan 4.420 nan 0.000 0.272 236 P C -0.144 177.278 177.300 0.204 0.000 1.223 236 P CA -0.354 62.923 63.100 0.296 0.000 0.784 236 P CB 0.509 32.320 31.700 0.185 0.000 0.923 237 L N 3.300 124.564 121.223 0.068 0.000 2.499 237 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 237 L C 0.015 176.813 176.870 -0.121 0.000 1.195 237 L CA 1.041 55.684 54.840 -0.328 0.000 0.882 237 L CB -0.727 40.772 42.059 -0.933 0.000 1.133 237 L HN 0.331 nan 8.230 nan 0.000 0.483 238 N N 4.290 122.952 118.700 -0.063 0.000 2.287 238 N HA 0.435 5.175 4.740 -0.000 0.000 0.289 238 N C -1.984 173.562 175.510 0.060 0.000 1.066 238 N CA -0.348 52.705 53.050 0.005 0.000 0.841 238 N CB 2.050 40.551 38.487 0.022 0.000 1.599 238 N HN 0.447 nan 8.380 nan 0.000 0.476 239 F N 2.210 122.050 119.950 -0.183 0.000 2.588 239 F HA 0.588 5.115 4.527 -0.000 0.000 0.318 239 F C 0.748 176.432 175.800 -0.194 0.000 1.155 239 F CA 0.174 57.984 58.000 -0.317 0.000 0.967 239 F CB 0.808 39.447 39.000 -0.602 0.000 1.236 239 F HN 0.760 nan 8.300 nan 0.000 0.455 240 A N 3.557 125.919 122.820 -0.762 0.000 5.159 240 A HA -0.365 3.955 4.320 -0.000 0.000 0.362 240 A C 1.385 178.728 177.584 -0.402 0.000 1.583 240 A CA 2.429 54.042 52.037 -0.707 0.000 0.689 240 A CB -1.993 16.248 19.000 -1.265 0.000 1.532 240 A HN 1.256 nan 8.150 nan 0.000 0.417 241 S N 0.123 115.583 115.700 -0.400 0.000 2.847 241 S HA 0.230 4.700 4.470 -0.000 0.000 0.254 241 S C -0.568 173.931 174.600 -0.168 0.000 1.039 241 S CA 0.089 58.160 58.200 -0.215 0.000 1.113 241 S CB 0.082 63.185 63.200 -0.162 0.000 1.092 241 S HN 0.590 nan 8.310 nan 0.000 0.620 242 E N 2.139 122.217 120.200 -0.204 0.000 2.351 242 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 242 E C 1.081 177.659 176.600 -0.036 0.000 1.031 242 E CA -0.009 56.340 56.400 -0.085 0.000 0.911 242 E CB 0.889 30.585 29.700 -0.006 0.000 0.986 242 E HN 0.396 nan 8.360 nan 0.000 0.446 243 S N 1.783 117.469 115.700 -0.023 0.000 2.419 243 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 243 S C 1.008 175.614 174.600 0.011 0.000 1.016 243 S CA 0.712 58.908 58.200 -0.007 0.000 0.974 243 S CB -0.075 63.122 63.200 -0.005 0.000 0.786 243 S HN 0.365 nan 8.310 nan 0.000 0.492 244 S N 1.677 117.390 115.700 0.022 0.000 2.112 244 S HA 0.581 5.051 4.470 -0.000 0.000 0.151 244 S C -2.801 171.828 174.600 0.049 0.000 1.723 244 S CA -1.310 56.910 58.200 0.034 0.000 1.263 244 S CB 0.576 63.796 63.200 0.034 0.000 1.194 244 S HN 0.211 nan 8.310 nan 0.000 0.419 245 P HA 0.550 nan 4.420 nan 0.000 0.276 245 P C -0.560 176.756 177.300 0.027 0.000 1.252 245 P CA -0.203 62.938 63.100 0.067 0.000 0.802 245 P CB 0.601 32.353 31.700 0.086 0.000 1.035 246 E N 1.286 121.500 120.200 0.023 0.000 2.321 246 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 246 E C -1.555 175.045 176.600 -0.000 0.000 0.902 246 E CA -0.660 55.755 56.400 0.025 0.000 0.758 246 E CB 1.616 31.350 29.700 0.057 0.000 1.213 246 E HN 0.497 nan 8.360 nan 0.000 0.426 247 I N 0.129 120.707 120.570 0.013 0.000 2.686 247 I HA 0.624 4.794 4.170 -0.000 0.000 0.295 247 I C -2.730 173.446 176.117 0.097 0.000 1.114 247 I CA -2.741 58.565 61.300 0.009 0.000 1.038 247 I CB 2.459 40.422 38.000 -0.062 0.000 1.238 247 I HN 0.131 nan 8.210 nan 0.000 0.420 248 P HA 0.422 nan 4.420 nan 0.000 0.275 248 P C -0.859 176.440 177.300 -0.003 0.000 1.228 248 P CA -0.027 63.088 63.100 0.025 0.000 0.786 248 P CB 0.987 32.681 31.700 -0.010 0.000 0.927 249 I N 1.424 121.944 120.570 -0.084 0.000 2.410 249 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 249 I C 0.018 176.014 176.117 -0.203 0.000 1.009 249 I CA -0.280 60.908 61.300 -0.187 0.000 1.111 249 I CB 1.704 39.476 38.000 -0.380 0.000 1.262 249 I HN 0.087 nan 8.210 nan 0.000 0.443 250 T N 6.998 121.441 114.554 -0.185 0.000 2.771 250 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 250 T C -0.478 174.073 174.700 -0.247 0.000 0.982 250 T CA -0.336 61.655 62.100 -0.182 0.000 0.978 250 T CB 1.311 70.105 68.868 -0.124 0.000 0.930 250 T HN 0.218 nan 8.240 nan 0.000 0.447 251 L N 4.352 125.392 121.223 -0.305 0.000 2.257 251 L HA 0.486 4.826 4.340 -0.000 0.000 0.290 251 L C -0.149 176.567 176.870 -0.256 0.000 1.044 251 L CA 0.175 54.782 54.840 -0.389 0.000 0.810 251 L CB 0.940 42.571 42.059 -0.712 0.000 1.193 251 L HN 0.574 nan 8.230 nan 0.000 0.425 252 T N 6.579 121.034 114.554 -0.165 0.000 2.786 252 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 252 T C -0.295 174.432 174.700 0.046 0.000 0.992 252 T CA -0.166 61.907 62.100 -0.045 0.000 0.954 252 T CB 0.630 69.467 68.868 -0.051 0.000 0.934 252 T HN 0.351 nan 8.240 nan 0.000 0.440 253 I N 2.355 122.980 120.570 0.093 0.000 2.509 253 I HA 0.701 4.871 4.170 -0.000 0.000 0.293 253 I C -0.133 176.087 176.117 0.172 0.000 1.020 253 I CA -1.226 60.137 61.300 0.104 0.000 1.088 253 I CB 1.902 39.865 38.000 -0.062 0.000 1.267 253 I HN 0.623 nan 8.210 nan 0.000 0.430 254 A N 7.606 130.464 122.820 0.063 0.000 2.304 254 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 254 A C -2.670 174.819 177.584 -0.158 0.000 1.187 254 A CA -1.715 50.198 52.037 -0.207 0.000 0.810 254 A CB 0.640 19.134 19.000 -0.844 0.000 1.183 254 A HN 0.331 nan 8.150 nan 0.000 0.487 255 P HA 0.269 nan 4.420 nan 0.000 0.268 255 P C -0.614 176.511 177.300 -0.292 0.000 1.205 255 P CA 0.463 63.381 63.100 -0.304 0.000 0.771 255 P CB 0.459 31.914 31.700 -0.410 0.000 0.858 256 M N 1.590 120.964 119.600 -0.376 0.000 2.327 256 M HA 0.242 4.722 4.480 -0.000 0.000 0.298 256 M C -0.187 175.889 176.300 -0.373 0.000 1.065 256 M CA -0.531 54.583 55.300 -0.309 0.000 0.916 256 M CB 1.750 34.167 32.600 -0.304 0.000 1.630 256 M HN 0.356 nan 8.290 nan 0.000 0.442 257 C N 1.409 120.478 119.300 -0.384 0.000 4.268 257 C HA -0.146 4.314 4.460 -0.000 0.000 0.299 257 C C 0.914 175.442 174.990 -0.770 0.000 1.429 257 C CA -0.043 58.466 59.018 -0.848 0.000 2.018 257 C CB -3.654 23.521 27.740 -0.940 0.000 1.277 257 C HN 1.023 nan 8.230 nan 0.000 0.767 258 C N 1.010 120.090 119.300 -0.367 0.000 2.576 258 C HA 0.662 5.122 4.460 -0.000 0.000 0.401 258 C C 0.366 175.165 174.990 -0.318 0.000 1.314 258 C CA -0.243 58.569 59.018 -0.344 0.000 1.855 258 C CB -0.014 27.674 27.740 -0.087 0.000 2.537 258 C HN 0.784 nan 8.230 nan 0.000 0.578 259 E N 2.509 122.370 120.200 -0.566 0.000 2.312 259 E HA 0.770 5.120 4.350 -0.000 0.000 0.267 259 E C -1.746 174.353 176.600 -0.836 0.000 0.894 259 E CA -0.664 55.479 56.400 -0.428 0.000 0.773 259 E CB 1.569 31.220 29.700 -0.081 0.000 1.241 259 E HN 0.629 nan 8.360 nan 0.000 0.432 260 F N 0.988 120.798 119.950 -0.233 0.000 2.551 260 F HA 0.473 5.000 4.527 -0.000 0.000 0.316 260 F C -0.247 175.358 175.800 -0.325 0.000 1.089 260 F CA -0.718 57.035 58.000 -0.412 0.000 0.915 260 F CB 2.293 40.755 39.000 -0.898 0.000 1.186 260 F HN 0.469 nan 8.300 nan 0.000 0.456 261 N N -0.521 118.189 118.700 0.017 0.000 2.380 261 N HA 0.651 5.391 4.740 -0.000 0.000 0.290 261 N C -0.373 175.311 175.510 0.289 0.000 1.236 261 N CA -0.378 52.751 53.050 0.133 0.000 0.780 261 N CB 1.993 40.513 38.487 0.055 0.000 1.438 261 N HN 0.919 nan 8.380 nan 0.000 0.491 262 G N 0.525 109.504 108.800 0.298 0.000 2.417 262 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.291 262 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.291 262 G C -0.796 174.280 174.900 0.295 0.000 1.094 262 G CA -0.356 44.937 45.100 0.322 0.000 1.146 262 G HN 0.404 nan 8.290 nan 0.000 0.519 263 L N 0.598 121.946 121.223 0.208 0.000 2.367 263 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 263 L C 0.730 177.615 176.870 0.025 0.000 1.129 263 L CA 0.183 55.014 54.840 -0.014 0.000 0.839 263 L CB 0.464 42.478 42.059 -0.076 0.000 1.133 263 L HN 0.794 nan 8.230 nan 0.000 0.453 264 R N 2.328 122.843 120.500 0.025 0.000 3.619 264 R HA 0.495 4.835 4.340 -0.000 0.000 0.259 264 R C -0.863 175.498 176.300 0.102 0.000 1.069 264 R CA -0.795 55.336 56.100 0.052 0.000 0.900 264 R CB -0.070 30.254 30.300 0.040 0.000 1.600 264 R HN 0.547 nan 8.270 nan 0.000 0.410 265 N N 1.100 119.832 118.700 0.054 0.000 2.467 265 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 265 N C -0.221 175.197 175.510 -0.154 0.000 1.234 265 N CA -0.464 52.599 53.050 0.021 0.000 0.952 265 N CB 0.946 39.427 38.487 -0.010 0.000 1.158 265 N HN 0.517 nan 8.380 nan 0.000 0.463 266 I N 0.596 120.883 120.570 -0.470 0.000 2.683 266 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 266 I C 0.052 175.987 176.117 -0.304 0.000 1.175 266 I CA 0.193 61.090 61.300 -0.673 0.000 1.429 266 I CB 0.367 37.737 38.000 -1.051 0.000 1.371 266 I HN 0.474 nan 8.210 nan 0.000 0.569 267 T N 8.776 123.225 114.554 -0.175 0.000 2.799 267 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 267 T C 0.042 174.598 174.700 -0.241 0.000 0.947 267 T CA -0.048 62.000 62.100 -0.087 0.000 1.141 267 T CB -0.011 68.937 68.868 0.134 0.000 0.891 267 T HN 0.346 nan 8.240 nan 0.000 0.533 268 L N 6.807 127.910 121.223 -0.200 0.000 2.371 268 L HA 0.336 4.676 4.340 -0.000 0.000 0.262 268 L C -1.767 175.006 176.870 -0.163 0.000 1.054 268 L CA -1.869 52.832 54.840 -0.232 0.000 0.924 268 L CB 0.359 42.314 42.059 -0.173 0.000 1.295 268 L HN 0.433 nan 8.230 nan 0.000 0.441 269 P HA 0.123 nan 4.420 nan 0.000 0.274 269 P C -0.456 176.820 177.300 -0.039 0.000 1.231 269 P CA -0.613 62.450 63.100 -0.061 0.000 0.790 269 P CB 0.757 32.502 31.700 0.075 0.000 0.951 270 R N 2.676 123.154 120.500 -0.038 0.000 2.429 270 R HA 0.169 4.509 4.340 -0.000 0.000 0.302 270 R C 0.271 176.614 176.300 0.071 0.000 1.268 270 R CA -0.092 56.004 56.100 -0.006 0.000 1.090 270 R CB -0.778 29.505 30.300 -0.029 0.000 1.102 270 R HN 0.521 nan 8.270 nan 0.000 0.522 271 L N 2.514 123.782 121.223 0.076 0.000 2.592 271 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 271 L C 0.261 177.169 176.870 0.063 0.000 1.127 271 L CA 0.187 55.093 54.840 0.110 0.000 0.884 271 L CB 0.158 42.277 42.059 0.101 0.000 1.065 271 L HN 0.565 nan 8.230 nan 0.000 0.457 272 Q N 0.000 119.822 119.800 0.037 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 272 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481